Job submitted to: compute-0-13.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/36187/Gau-37567.inp" -scrdir="/scr/dsmall/36187/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 37568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Nov-2017 ****************************************** %oldchk=/home/dsmall/gaussian_tutorial/mixed_basis/cr_tris_dithiolene/b3lyp_mixe d/ropt_geom/uopt.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=120GB %chk=uopt2.chk Copying data from "/home/dsmall/gaussian_tutorial/mixed_basis/cr_tris_dithiolene/b3lyp_mixed/ropt_geom/uopt.chk" to current chk file "uopt2.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ----------------------------------------------------------------- #p opt freq ub3lyp/gen guess=read geom=connectivity symmetry=none ----------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,82=7,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Nov 1 10:50:20 2017, MaxMem= 16106127360 cpu: 1.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 20.28999 26.02952 -4.49651 S 20.95267 27.09386 -6.58194 S 19.75911 24.20459 -6.01258 S 18.10003 26.78948 -5.22033 C 22.52164 27.71331 -6.32457 C 17.41571 27.61138 -3.88732 C 20.04487 22.7631 -5.14163 C 23.16421 27.61155 -5.10556 S 22.48003 26.78934 -3.77265 S 19.62742 27.09397 -2.41107 C 18.0583 27.71313 -2.66833 C 20.53527 22.76308 -3.85158 S 20.82072 24.20453 -2.98044 H 19.83906 21.8301 -5.66241 H 20.74123 21.83005 -3.33091 H 17.59072 28.21011 -1.82481 H 16.42978 28.04709 -4.03456 H 24.15007 28.04739 -4.95827 H 22.98917 28.21044 -7.16804 Add virtual bond connecting atoms S4 and Cr1 Dist= 4.59D+00. Add virtual bond connecting atoms S10 and Cr1 Dist= 4.60D+00. Add virtual bond connecting atoms S2 and Cr1 Dist= 4.60D+00. Add virtual bond connecting atoms S9 and Cr1 Dist= 4.59D+00. Add virtual bond connecting atoms S3 and Cr1 Dist= 4.59D+00. Add virtual bond connecting atoms S13 and Cr1 Dist= 4.59D+00. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 19 NQM= 19 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 52 32 32 32 12 12 12 12 32 32 AtmWgt= 51.9405097 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 24.0000000 16.0000000 16.0000000 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 Atom 11 12 13 14 15 16 17 18 19 IAtWgt= 12 12 32 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Nov 1 10:50:21 2017, MaxMem= 16106127360 cpu: 9.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4333 estimate D2E/DX2 ! ! R2 R(1,3) 2.4312 estimate D2E/DX2 ! ! R3 R(1,4) 2.4285 estimate D2E/DX2 ! ! R4 R(1,9) 2.4285 estimate D2E/DX2 ! ! R5 R(1,10) 2.4333 estimate D2E/DX2 ! ! R6 R(1,13) 2.4312 estimate D2E/DX2 ! ! R7 R(2,5) 1.7063 estimate D2E/DX2 ! ! R8 R(3,7) 1.7082 estimate D2E/DX2 ! ! R9 R(4,6) 1.709 estimate D2E/DX2 ! ! R10 R(5,8) 1.3818 estimate D2E/DX2 ! ! R11 R(5,19) 1.085 estimate D2E/DX2 ! ! R12 R(6,11) 1.3817 estimate D2E/DX2 ! ! R13 R(6,17) 1.0879 estimate D2E/DX2 ! ! R14 R(7,12) 1.3801 estimate D2E/DX2 ! ! R15 R(7,14) 1.0881 estimate D2E/DX2 ! ! R16 R(8,9) 1.709 estimate D2E/DX2 ! ! R17 R(8,18) 1.0879 estimate D2E/DX2 ! ! R18 R(10,11) 1.7064 estimate D2E/DX2 ! ! R19 R(11,16) 1.085 estimate D2E/DX2 ! ! R20 R(12,13) 1.7083 estimate D2E/DX2 ! ! R21 R(12,15) 1.0881 estimate D2E/DX2 ! ! A1 A(2,1,3) 81.5678 estimate D2E/DX2 ! ! A2 A(2,1,4) 81.562 estimate D2E/DX2 ! ! A3 A(2,1,9) 82.7039 estimate D2E/DX2 ! ! A4 A(2,1,10) 128.1204 estimate D2E/DX2 ! ! A5 A(2,1,13) 143.4492 estimate D2E/DX2 ! ! A6 A(3,1,4) 81.4959 estimate D2E/DX2 ! ! A7 A(3,1,9) 128.1449 estimate D2E/DX2 ! ! A8 A(3,1,10) 143.4504 estimate D2E/DX2 ! ! A9 A(3,1,13) 82.7078 estimate D2E/DX2 ! ! A10 A(4,1,9) 143.5305 estimate D2E/DX2 ! ! A11 A(4,1,10) 82.7039 estimate D2E/DX2 ! ! A12 A(4,1,13) 128.1439 estimate D2E/DX2 ! ! A13 A(9,1,10) 81.5602 estimate D2E/DX2 ! ! A14 A(9,1,13) 81.4963 estimate D2E/DX2 ! ! A15 A(10,1,13) 81.5685 estimate D2E/DX2 ! ! A16 A(1,2,5) 106.2563 estimate D2E/DX2 ! ! A17 A(1,3,7) 106.1975 estimate D2E/DX2 ! ! A18 A(1,4,6) 106.2072 estimate D2E/DX2 ! ! A19 A(2,5,8) 122.2715 estimate D2E/DX2 ! ! A20 A(2,5,19) 116.4427 estimate D2E/DX2 ! ! A21 A(8,5,19) 121.2785 estimate D2E/DX2 ! ! A22 A(4,6,11) 122.5007 estimate D2E/DX2 ! ! A23 A(4,6,17) 116.7387 estimate D2E/DX2 ! ! A24 A(11,6,17) 120.7549 estimate D2E/DX2 ! ! A25 A(3,7,12) 122.4139 estimate D2E/DX2 ! ! A26 A(3,7,14) 116.6079 estimate D2E/DX2 ! ! A27 A(12,7,14) 120.9674 estimate D2E/DX2 ! ! A28 A(5,8,9) 122.5013 estimate D2E/DX2 ! ! A29 A(5,8,18) 120.7541 estimate D2E/DX2 ! ! A30 A(9,8,18) 116.7387 estimate D2E/DX2 ! ! A31 A(1,9,8) 106.2055 estimate D2E/DX2 ! ! A32 A(1,10,11) 106.2546 estimate D2E/DX2 ! ! A33 A(6,11,10) 122.2721 estimate D2E/DX2 ! ! A34 A(6,11,16) 121.2778 estimate D2E/DX2 ! ! A35 A(10,11,16) 116.4427 estimate D2E/DX2 ! ! A36 A(7,12,13) 122.4146 estimate D2E/DX2 ! ! A37 A(7,12,15) 120.9667 estimate D2E/DX2 ! ! A38 A(13,12,15) 116.6079 estimate D2E/DX2 ! ! A39 A(1,13,12) 106.196 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -129.8403 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 147.5797 estimate D2E/DX2 ! ! D3 D(9,1,2,5) 0.5868 estimate D2E/DX2 ! ! D4 D(10,1,2,5) 73.8157 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -64.3867 estimate D2E/DX2 ! ! D6 D(2,1,3,7) 147.5281 estimate D2E/DX2 ! ! D7 D(4,1,3,7) -129.8159 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 73.7686 estimate D2E/DX2 ! ! D9 D(10,1,3,7) -64.4819 estimate D2E/DX2 ! ! D10 D(13,1,3,7) 0.6301 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -129.8082 estimate D2E/DX2 ! ! D12 D(3,1,4,6) 147.5291 estimate D2E/DX2 ! ! D13 D(9,1,4,6) -64.4344 estimate D2E/DX2 ! ! D14 D(10,1,4,6) 0.5947 estimate D2E/DX2 ! ! D15 D(13,1,4,6) 73.826 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 0.6105 estimate D2E/DX2 ! ! D17 D(3,1,9,8) 73.8404 estimate D2E/DX2 ! ! D18 D(4,1,9,8) -64.4218 estimate D2E/DX2 ! ! D19 D(10,1,9,8) -129.7929 estimate D2E/DX2 ! ! D20 D(13,1,9,8) 147.5435 estimate D2E/DX2 ! ! D21 D(2,1,10,11) 73.8341 estimate D2E/DX2 ! ! D22 D(3,1,10,11) -64.3692 estimate D2E/DX2 ! ! D23 D(4,1,10,11) 0.6028 estimate D2E/DX2 ! ! D24 D(9,1,10,11) 147.5965 estimate D2E/DX2 ! ! D25 D(13,1,10,11) -129.823 estimate D2E/DX2 ! ! D26 D(2,1,13,12) -64.4648 estimate D2E/DX2 ! ! D27 D(3,1,13,12) 0.6467 estimate D2E/DX2 ! ! D28 D(4,1,13,12) 73.7852 estimate D2E/DX2 ! ! D29 D(9,1,13,12) -129.8002 estimate D2E/DX2 ! ! D30 D(10,1,13,12) 147.5457 estimate D2E/DX2 ! ! D31 D(1,2,5,8) -2.2008 estimate D2E/DX2 ! ! D32 D(1,2,5,19) 178.7729 estimate D2E/DX2 ! ! D33 D(1,3,7,12) -2.3583 estimate D2E/DX2 ! ! D34 D(1,3,7,14) 178.8241 estimate D2E/DX2 ! ! D35 D(1,4,6,11) -2.2152 estimate D2E/DX2 ! ! D36 D(1,4,6,17) 178.6554 estimate D2E/DX2 ! ! D37 D(2,5,8,9) 3.1651 estimate D2E/DX2 ! ! D38 D(2,5,8,18) -177.7432 estimate D2E/DX2 ! ! D39 D(19,5,8,9) -177.8551 estimate D2E/DX2 ! ! D40 D(19,5,8,18) 1.2366 estimate D2E/DX2 ! ! D41 D(4,6,11,10) 3.1655 estimate D2E/DX2 ! ! D42 D(4,6,11,16) -177.8589 estimate D2E/DX2 ! ! D43 D(17,6,11,10) -177.7392 estimate D2E/DX2 ! ! D44 D(17,6,11,16) 1.2364 estimate D2E/DX2 ! ! D45 D(3,7,12,13) 3.3814 estimate D2E/DX2 ! ! D46 D(3,7,12,15) -177.8558 estimate D2E/DX2 ! ! D47 D(14,7,12,13) -177.8516 estimate D2E/DX2 ! ! D48 D(14,7,12,15) 0.9112 estimate D2E/DX2 ! ! D49 D(5,8,9,1) -2.2291 estimate D2E/DX2 ! ! D50 D(18,8,9,1) 178.645 estimate D2E/DX2 ! ! D51 D(1,10,11,6) -2.2152 estimate D2E/DX2 ! ! D52 D(1,10,11,16) 178.7626 estimate D2E/DX2 ! ! D53 D(7,12,13,1) -2.3731 estimate D2E/DX2 ! ! D54 D(15,12,13,1) 178.8134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 10:50:21 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289991 26.029516 -4.496507 2 16 0 20.952671 27.093864 -6.581939 3 16 0 19.759111 24.204586 -6.012576 4 16 0 18.100027 26.789484 -5.220330 5 6 0 22.521639 27.713311 -6.324572 6 6 0 17.415709 27.611385 -3.887324 7 6 0 20.044872 22.763102 -5.141630 8 6 0 23.164213 27.611550 -5.105563 9 16 0 22.480025 26.789340 -3.772653 10 16 0 19.627425 27.093968 -2.411066 11 6 0 18.058300 27.713125 -2.668325 12 6 0 20.535273 22.763080 -3.851583 13 16 0 20.820720 24.204534 -2.980435 14 1 0 19.839056 21.830095 -5.662406 15 1 0 20.741230 21.830054 -3.330909 16 1 0 17.590717 28.210113 -1.824812 17 1 0 16.429784 28.047089 -4.034562 18 1 0 24.150066 28.047386 -4.958272 19 1 0 22.989166 28.210443 -7.168037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.433312 0.000000 3 S 2.431187 3.177528 0.000000 4 S 2.428459 3.175564 3.172052 0.000000 5 C 3.340246 1.706345 4.476612 4.650103 0.000000 6 C 3.336901 4.476481 4.649141 1.709011 5.658718 7 C 3.338522 4.653395 1.708240 4.472177 5.660238 8 C 3.336905 2.708986 4.901510 5.131758 1.381752 9 S 2.428486 3.212107 4.370536 4.613041 2.714359 10 S 2.433334 4.376352 4.619171 3.212105 4.906688 11 C 3.340245 4.906857 5.136791 2.714329 5.769709 12 C 3.338517 5.136609 2.711136 4.900594 5.879295 13 S 2.431195 4.619142 3.212615 4.370500 5.136915 14 H 4.381529 5.458291 2.401503 5.274011 6.499765 15 H 4.381520 6.190444 3.714068 5.928053 6.837001 16 H 4.379388 5.931189 6.187370 3.715794 6.693926 17 H 4.380090 5.277715 5.455436 2.403607 6.516613 18 H 4.380092 3.710638 5.929516 6.184979 2.151780 19 H 4.379390 2.395323 5.274015 5.451272 1.084968 6 7 8 9 10 6 C 0.000000 7 C 5.656114 0.000000 8 C 5.876173 5.765331 0.000000 9 S 5.131881 4.900476 1.709032 0.000000 10 S 2.709012 5.136793 4.476279 3.175538 0.000000 11 C 1.381750 5.879323 5.658692 4.650223 1.706368 12 C 5.765329 1.380114 5.656099 4.472031 4.653587 13 S 4.901345 2.711168 4.649289 3.172085 3.177572 14 H 6.515124 1.088150 6.692680 5.927900 6.190667 15 H 6.692718 2.152720 6.515055 5.273809 5.458522 16 H 2.154776 6.833307 6.495034 5.451423 2.395340 17 H 1.087918 6.497306 6.832955 6.185139 3.710672 18 H 6.832905 6.694019 1.087913 2.403624 5.277456 19 H 6.495027 6.515268 2.154788 3.715830 5.930986 11 12 13 14 15 11 C 0.000000 12 C 5.660251 0.000000 13 S 4.476448 1.708265 0.000000 14 H 6.837079 2.152733 3.714107 0.000000 15 H 6.499820 1.088144 2.401522 2.499959 0.000000 16 H 1.084963 6.515242 5.273808 7.777325 7.273185 17 H 2.151790 6.693973 5.929311 7.274890 7.598369 18 H 6.516533 6.497336 5.455630 7.598376 7.274867 19 H 6.693891 6.833317 6.187526 7.273167 7.777283 16 17 18 19 16 H 0.000000 17 H 2.501467 0.000000 18 H 7.271184 7.775345 0.000000 19 H 7.595611 7.271234 2.501467 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3910466 0.3910392 0.3325621 Leave Link 202 at Wed Nov 1 10:50:21 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 6-311++G(d,p) **** Centers: 2 3 4 9 10 13 6-31+G(d,p) **** Centers: 5 6 7 8 11 12 14 15 16 17 Centers: 18 19 6-31G(d) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1956.5475693641 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Nov 1 10:50:21 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.85D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 10:50:22 2017, MaxMem= 16106127360 cpu: 9.4 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 10:50:22 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= -0.004302 -0.000003 -0.019451 Rot= 1.000000 -0.000000 0.000254 -0.000000 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2148 S= 1.0700 Leave Link 401 at Wed Nov 1 10:50:23 2017, MaxMem= 16106127360 cpu: 13.1 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.88015240566 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.88015240566 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.61D-03 MaxDP=6.77D-02 OVMax= 6.96D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-04 CP: 1.00D+00 E= -3665.88396490777 Delta-E= -0.003812502111 Rises=F Damp=T DIIS: error= 9.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.88396490777 IErMin= 2 ErrMin= 9.53D-03 ErrMax= 9.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 8.10D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.53D-02 Coeff-Com: -0.730D+01 0.830D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.661D+01 0.761D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=1.07D-01 DE=-3.81D-03 OVMax= 2.97D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 9.96D-01 3.00D+00 E= -3665.91301457605 Delta-E= -0.029049668277 Rises=F Damp=F DIIS: error= 5.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3665.91301457605 IErMin= 3 ErrMin= 5.83D-03 ErrMax= 5.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 Coeff-Com: -0.591D+01 0.671D+01 0.199D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.556D+01 0.632D+01 0.246D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=7.27D-02 DE=-2.90D-02 OVMax= 2.17D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-04 CP: 9.97D-01 3.00D+00 9.24D-01 E= -3665.91348906474 Delta-E= -0.000474488696 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.91348906474 IErMin= 3 ErrMin= 5.83D-03 ErrMax= 6.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-03 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.13D-02 Coeff-Com: -0.164D+01 0.186D+01 0.385D+00 0.398D+00 Coeff-En: 0.000D+00 0.000D+00 0.460D+00 0.540D+00 Coeff: -0.154D+01 0.174D+01 0.389D+00 0.407D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=4.02D-02 DE=-4.74D-04 OVMax= 1.84D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 9.96D-01 3.00D+00 1.00D+00 5.46D-01 E= -3665.91509999098 Delta-E= -0.001610926237 Rises=F Damp=F DIIS: error= 9.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91509999098 IErMin= 5 ErrMin= 9.94D-04 ErrMax= 9.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 9.40D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03 Coeff-Com: -0.995D-01 0.109D+00 0.212D+00 0.288D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.329D-01 0.967D+00 Coeff: -0.986D-01 0.108D+00 0.210D+00 0.286D+00 0.494D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=3.91D-03 DE=-1.61D-03 OVMax= 5.99D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.83D-05 CP: 9.96D-01 3.00D+00 1.01D+00 5.67D-01 9.00D-01 E= -3665.91522410918 Delta-E= -0.000124118195 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91522410918 IErMin= 6 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: 0.825D+00-0.937D+00-0.642D-01-0.511D-02 0.281D+00 0.901D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.821D+00-0.933D+00-0.639D-01-0.508D-02 0.279D+00 0.902D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.62D-05 MaxDP=3.03D-03 DE=-1.24D-04 OVMax= 9.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.35D-05 CP: 9.96D-01 3.00D+00 1.01D+00 5.87D-01 1.21D+00 CP: 1.25D+00 E= -3665.91529590038 Delta-E= -0.000071791208 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91529590038 IErMin= 7 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.179D+00-0.202D+00-0.825D-01-0.659D-01-0.841D-01 0.280D+00 Coeff-Com: 0.976D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.178D+00-0.201D+00-0.822D-01-0.657D-01-0.838D-01 0.279D+00 Coeff: 0.976D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=1.94D-03 DE=-7.18D-05 OVMax= 5.71D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 9.96D-01 3.00D+00 1.01D+00 6.18D-01 1.37D+00 CP: 1.66D+00 1.33D+00 E= -3665.91531981952 Delta-E= -0.000023919139 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91531981952 IErMin= 8 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.296D+00 0.337D+00-0.300D-01-0.553D-01-0.207D+00-0.208D+00 Coeff-Com: 0.735D+00 0.724D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D+00 0.337D+00-0.299D-01-0.552D-01-0.207D+00-0.208D+00 Coeff: 0.734D+00 0.724D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=1.11D-03 DE=-2.39D-05 OVMax= 4.01D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.96D-01 3.00D+00 1.02D+00 6.22D-01 1.49D+00 CP: 1.91D+00 1.60D+00 1.24D+00 E= -3665.91532787698 Delta-E= -0.000008057461 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91532787698 IErMin= 9 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 7.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.168D+00-0.169D-02-0.187D-01-0.763D-01-0.122D+00 Coeff-Com: 0.182D+00 0.300D+00 0.715D+00 Coeff: -0.147D+00 0.168D+00-0.169D-02-0.187D-01-0.763D-01-0.122D+00 Coeff: 0.182D+00 0.300D+00 0.715D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=4.12D-04 DE=-8.06D-06 OVMax= 7.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-06 CP: 9.96D-01 3.00D+00 1.02D+00 6.18D-01 1.52D+00 CP: 1.97D+00 1.66D+00 1.32D+00 1.26D+00 E= -3665.91532850960 Delta-E= -0.000000632621 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.91532850960 IErMin=10 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01-0.329D-01 0.786D-02 0.966D-02 0.325D-01 0.120D-01 Coeff-Com: -0.157D+00-0.970D-01 0.403D+00 0.793D+00 Coeff: 0.288D-01-0.329D-01 0.786D-02 0.966D-02 0.325D-01 0.120D-01 Coeff: -0.157D+00-0.970D-01 0.403D+00 0.793D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.20D-04 DE=-6.33D-07 OVMax= 4.49D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 9.96D-01 3.00D+00 1.02D+00 6.22D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.41D+00 1.41D+00 8.44D-01 E= -3665.91532866551 Delta-E= -0.000000155908 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.91532866551 IErMin=11 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-01-0.422D-01 0.503D-02 0.808D-02 0.302D-01 0.235D-01 Coeff-Com: -0.120D+00-0.958D-01 0.159D+00 0.472D+00 0.524D+00 Coeff: 0.369D-01-0.422D-01 0.503D-02 0.808D-02 0.302D-01 0.235D-01 Coeff: -0.120D+00-0.958D-01 0.159D+00 0.472D+00 0.524D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=6.42D-05 DE=-1.56D-07 OVMax= 1.20D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.43D+00 9.31D-01 CP: 9.22D-01 E= -3665.91532868328 Delta-E= -0.000000017767 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91532868328 IErMin=11 ErrMin= 4.49D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.189D-01 0.172D-02 0.232D-02 0.121D-01 0.117D-01 Coeff-Com: -0.406D-01-0.369D-01 0.139D-01 0.978D-01 0.304D+00 0.636D+00 Coeff: 0.166D-01-0.189D-01 0.172D-02 0.232D-02 0.121D-01 0.117D-01 Coeff: -0.406D-01-0.369D-01 0.139D-01 0.978D-01 0.304D+00 0.636D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=6.50D-05 DE=-1.78D-08 OVMax= 5.24D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.47D-07 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.45D+00 9.68D-01 CP: 1.10D+00 8.02D-01 E= -3665.91532868879 Delta-E= -0.000000005514 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.91532868879 IErMin=13 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-02-0.519D-02 0.315D-03-0.229D-03 0.284D-02 0.354D-02 Coeff-Com: -0.426D-02-0.686D-02-0.237D-01-0.388D-01 0.109D+00 0.517D+00 Coeff-Com: 0.441D+00 Coeff: 0.456D-02-0.519D-02 0.315D-03-0.229D-03 0.284D-02 0.354D-02 Coeff: -0.426D-02-0.686D-02-0.237D-01-0.388D-01 0.109D+00 0.517D+00 Coeff: 0.441D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=1.85D-05 DE=-5.51D-09 OVMax= 3.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.45D+00 9.83D-01 CP: 1.14D+00 1.00D+00 6.08D-01 E= -3665.91532869226 Delta-E= -0.000000003462 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.91532869226 IErMin=14 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.376D-02-0.326D-03-0.982D-03-0.228D-02-0.266D-02 Coeff-Com: 0.110D-01 0.894D-02-0.120D-01-0.537D-01-0.608D-01 0.211D-01 Coeff-Com: 0.224D+00 0.867D+00 Coeff: -0.329D-02 0.376D-02-0.326D-03-0.982D-03-0.228D-02-0.266D-02 Coeff: 0.110D-01 0.894D-02-0.120D-01-0.537D-01-0.608D-01 0.211D-01 Coeff: 0.224D+00 0.867D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=8.30D-06 DE=-3.46D-09 OVMax= 2.63D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.45D+00 9.86D-01 CP: 1.19D+00 1.07D+00 7.80D-01 9.91D-01 E= -3665.91532869283 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.91532869283 IErMin=15 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.196D-02-0.120D-03-0.391D-03-0.114D-02-0.151D-02 Coeff-Com: 0.451D-02 0.433D-02 0.565D-03-0.148D-01-0.440D-01-0.781D-01 Coeff-Com: 0.201D-01 0.357D+00 0.754D+00 Coeff: -0.172D-02 0.196D-02-0.120D-03-0.391D-03-0.114D-02-0.151D-02 Coeff: 0.451D-02 0.433D-02 0.565D-03-0.148D-01-0.440D-01-0.781D-01 Coeff: 0.201D-01 0.357D+00 0.754D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=7.64D-06 DE=-5.69D-10 OVMax= 1.22D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.45D+00 9.90D-01 CP: 1.21D+00 1.09D+00 8.38D-01 1.21D+00 9.35D-01 E= -3665.91532869296 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.91532869296 IErMin=16 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.580D-04 0.511D-04 0.196D-04 0.140D-04-0.168D-03 Coeff-Com: -0.610D-03 0.648D-04 0.475D-02 0.650D-02-0.117D-01-0.580D-01 Coeff-Com: -0.513D-01-0.152D-01 0.502D+00 0.624D+00 Coeff: -0.523D-04 0.580D-04 0.511D-04 0.196D-04 0.140D-04-0.168D-03 Coeff: -0.610D-03 0.648D-04 0.475D-02 0.650D-02-0.117D-01-0.580D-01 Coeff: -0.513D-01-0.152D-01 0.502D+00 0.624D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=4.50D-06 DE=-1.30D-10 OVMax= 4.33D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.46D+00 9.92D-01 CP: 1.21D+00 1.11D+00 8.65D-01 1.29D+00 1.14D+00 CP: 6.28D-01 E= -3665.91532869301 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.91532869301 IErMin=17 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.486D-03 0.719D-04 0.105D-03 0.344D-03 0.303D-03 Coeff-Com: -0.160D-02-0.111D-02 0.247D-02 0.665D-02 0.575D-02-0.498D-02 Coeff-Com: -0.268D-01-0.964D-01 0.427D-01 0.306D+00 0.766D+00 Coeff: 0.425D-03-0.486D-03 0.719D-04 0.105D-03 0.344D-03 0.303D-03 Coeff: -0.160D-02-0.111D-02 0.247D-02 0.665D-02 0.575D-02-0.498D-02 Coeff: -0.268D-01-0.964D-01 0.427D-01 0.306D+00 0.766D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=5.22D-07 DE=-5.09D-11 OVMax= 1.67D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 9.96D-01 3.00D+00 1.02D+00 6.23D-01 1.53D+00 CP: 1.99D+00 1.69D+00 1.43D+00 1.46D+00 9.92D-01 CP: 1.22D+00 1.11D+00 8.71D-01 1.30D+00 1.19D+00 CP: 7.63D-01 1.02D+00 E= -3665.91532869307 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.91532869307 IErMin=18 ErrMin= 4.15D-08 ErrMax= 4.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 9.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.266D-03 0.367D-04 0.562D-04 0.191D-03 0.176D-03 Coeff-Com: -0.834D-03-0.605D-03 0.992D-03 0.296D-02 0.411D-02 0.261D-02 Coeff-Com: -0.104D-01-0.536D-01-0.222D-01 0.116D+00 0.424D+00 0.537D+00 Coeff: 0.233D-03-0.266D-03 0.367D-04 0.562D-04 0.191D-03 0.176D-03 Coeff: -0.834D-03-0.605D-03 0.992D-03 0.296D-02 0.411D-02 0.261D-02 Coeff: -0.104D-01-0.536D-01-0.222D-01 0.116D+00 0.424D+00 0.537D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=2.50D-07 DE=-6.46D-11 OVMax= 4.46D-07 SCF Done: E(UB3LYP) = -3665.91532869 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.2817 S= 1.0911 = 0.000000000000E+00 KE= 3.658237157881D+03 PE=-1.261102345576D+04 EE= 3.330323399819D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2817, after 7.3697 Leave Link 502 at Wed Nov 1 10:53:02 2017, MaxMem= 16106127360 cpu: 2533.3 elap: 159.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.76958 -88.88046 -88.88046 -88.88037 -88.88035 Alpha occ. eigenvalues -- -88.88024 -88.88024 -24.72563 -21.03252 -21.02753 Alpha occ. eigenvalues -- -21.02752 -10.24257 -10.24256 -10.24250 -10.24196 Alpha occ. eigenvalues -- -10.24193 -10.24192 -7.95507 -7.95507 -7.95500 Alpha occ. eigenvalues -- -7.95496 -7.95490 -7.95489 -5.91758 -5.91757 Alpha occ. eigenvalues -- -5.91750 -5.91745 -5.91738 -5.91737 -5.91577 Alpha occ. eigenvalues -- -5.91577 -5.91570 -5.91569 -5.91563 -5.91563 Alpha occ. eigenvalues -- -5.91280 -5.91279 -5.91272 -5.91270 -5.91263 Alpha occ. eigenvalues -- -5.91263 -2.86297 -1.81344 -1.80118 -1.80117 Alpha occ. eigenvalues -- -0.85326 -0.84959 -0.84958 -0.76739 -0.75921 Alpha occ. eigenvalues -- -0.75904 -0.69093 -0.67141 -0.67132 -0.56798 Alpha occ. eigenvalues -- -0.54875 -0.54841 -0.50290 -0.50141 -0.50128 Alpha occ. eigenvalues -- -0.46479 -0.41247 -0.41244 -0.39986 -0.37881 Alpha occ. eigenvalues -- -0.37879 -0.37094 -0.37071 -0.36843 -0.32515 Alpha occ. eigenvalues -- -0.31031 -0.31024 -0.29399 -0.29389 -0.28404 Alpha occ. eigenvalues -- -0.27856 -0.27855 -0.27851 -0.23956 -0.23944 Alpha occ. eigenvalues -- -0.19487 Alpha virt. eigenvalues -- -0.09890 -0.06421 -0.06420 -0.05280 -0.05267 Alpha virt. eigenvalues -- -0.02527 -0.02509 -0.00919 -0.00474 0.01887 Alpha virt. eigenvalues -- 0.01889 0.02779 0.03007 0.03763 0.04233 Alpha virt. eigenvalues -- 0.04237 0.05802 0.06105 0.06108 0.07361 Alpha virt. eigenvalues -- 0.07996 0.08010 0.08699 0.08702 0.08783 Alpha virt. eigenvalues -- 0.09641 0.09797 0.09798 0.10859 0.11872 Alpha virt. eigenvalues -- 0.11891 0.12208 0.12292 0.12319 0.12882 Alpha virt. eigenvalues -- 0.13759 0.14732 0.14738 0.16736 0.16739 Alpha virt. eigenvalues -- 0.18044 0.18055 0.18442 0.18447 0.18501 Alpha virt. eigenvalues -- 0.20571 0.22718 0.23784 0.23804 0.24653 Alpha virt. eigenvalues -- 0.25525 0.25532 0.29702 0.30279 0.30306 Alpha virt. eigenvalues -- 0.30953 0.31013 0.35128 0.35148 0.35538 Alpha virt. eigenvalues -- 0.38148 0.42490 0.42492 0.42700 0.47030 Alpha virt. eigenvalues -- 0.47033 0.47319 0.47323 0.49141 0.51895 Alpha virt. eigenvalues -- 0.51896 0.52063 0.52976 0.53507 0.53596 Alpha virt. eigenvalues -- 0.53608 0.54738 0.54749 0.56901 0.56922 Alpha virt. eigenvalues -- 0.57570 0.60403 0.61312 0.62369 0.62373 Alpha virt. eigenvalues -- 0.63591 0.65135 0.65149 0.65887 0.65910 Alpha virt. eigenvalues -- 0.65999 0.69151 0.69484 0.69509 0.70439 Alpha virt. eigenvalues -- 0.70462 0.71949 0.76206 0.76592 0.78657 Alpha virt. eigenvalues -- 0.79639 0.79674 0.81819 0.81997 0.82008 Alpha virt. eigenvalues -- 0.83083 0.83936 0.83961 0.85990 0.86421 Alpha virt. eigenvalues -- 0.86467 0.87958 0.88803 0.88845 0.90591 Alpha virt. eigenvalues -- 0.90608 0.91475 0.91507 0.91910 0.93557 Alpha virt. eigenvalues -- 0.93565 0.96437 0.98705 0.98731 1.00200 Alpha virt. eigenvalues -- 1.02265 1.02289 1.04167 1.04182 1.05925 Alpha virt. eigenvalues -- 1.06666 1.07671 1.07696 1.09994 1.10044 Alpha virt. eigenvalues -- 1.10056 1.11889 1.11927 1.11945 1.16908 Alpha virt. eigenvalues -- 1.19058 1.19083 1.34114 1.35063 1.35072 Alpha virt. eigenvalues -- 1.36786 1.41771 1.43170 1.43223 1.45688 Alpha virt. eigenvalues -- 1.45765 1.48194 1.48205 1.63774 1.63791 Alpha virt. eigenvalues -- 1.64169 1.71773 1.71777 1.78067 1.87491 Alpha virt. eigenvalues -- 1.87503 1.87563 1.90495 1.91138 1.91218 Alpha virt. eigenvalues -- 2.02712 2.03338 2.03374 2.04669 2.09052 Alpha virt. eigenvalues -- 2.09145 2.28237 2.28699 2.28779 2.29004 Alpha virt. eigenvalues -- 2.31833 2.31855 2.35463 2.36669 2.39243 Alpha virt. eigenvalues -- 2.39251 2.39794 2.42376 2.42416 2.62784 Alpha virt. eigenvalues -- 2.63317 2.63323 2.67465 2.68334 2.68405 Alpha virt. eigenvalues -- 2.77635 4.87004 4.87020 4.87234 4.91365 Alpha virt. eigenvalues -- 4.91430 7.01560 7.01566 7.04206 21.84147 Alpha virt. eigenvalues -- 29.36471 29.36477 29.39024 127.00023 682.69062 Beta occ. eigenvalues -- -215.76941 -88.87801 -88.87801 -88.87791 -88.87789 Beta occ. eigenvalues -- -88.87778 -88.87778 -24.76896 -21.06665 -21.06419 Beta occ. eigenvalues -- -21.06418 -10.24078 -10.24077 -10.24072 -10.24020 Beta occ. eigenvalues -- -10.24017 -10.24016 -7.95266 -7.95266 -7.95258 Beta occ. eigenvalues -- -7.95254 -7.95248 -7.95248 -5.91589 -5.91589 Beta occ. eigenvalues -- -5.91580 -5.91576 -5.91568 -5.91568 -5.90997 Beta occ. eigenvalues -- -5.90996 -5.90988 -5.90986 -5.90979 -5.90979 Beta occ. eigenvalues -- -5.90963 -5.90963 -5.90954 -5.90953 -5.90946 Beta occ. eigenvalues -- -5.90946 -2.98249 -1.93453 -1.93035 -1.93034 Beta occ. eigenvalues -- -0.84461 -0.84104 -0.84102 -0.75658 -0.74895 Beta occ. eigenvalues -- -0.74877 -0.67784 -0.65734 -0.65726 -0.56033 Beta occ. eigenvalues -- -0.54089 -0.54055 -0.49995 -0.49800 -0.49788 Beta occ. eigenvalues -- -0.46469 -0.40440 -0.40439 -0.39676 -0.36967 Beta occ. eigenvalues -- -0.36945 -0.36419 -0.36414 -0.34732 -0.32965 Beta occ. eigenvalues -- -0.31381 -0.31373 -0.30665 -0.30615 -0.30600 Beta occ. eigenvalues -- -0.27263 -0.26969 -0.26967 -0.25066 -0.25046 Beta occ. eigenvalues -- -0.25026 Beta virt. eigenvalues -- -0.14458 -0.14456 -0.12605 -0.10562 -0.10546 Beta virt. eigenvalues -- -0.01165 -0.01064 -0.01050 0.01057 0.01955 Beta virt. eigenvalues -- 0.01958 0.02545 0.03051 0.04037 0.04311 Beta virt. eigenvalues -- 0.04314 0.05808 0.06279 0.06281 0.06924 Beta virt. eigenvalues -- 0.08198 0.08210 0.08754 0.08906 0.08908 Beta virt. eigenvalues -- 0.09827 0.09828 0.09851 0.11068 0.12042 Beta virt. eigenvalues -- 0.12060 0.12216 0.12385 0.12395 0.12465 Beta virt. eigenvalues -- 0.13597 0.14737 0.14740 0.17228 0.17231 Beta virt. eigenvalues -- 0.18186 0.18234 0.18280 0.18672 0.18685 Beta virt. eigenvalues -- 0.19751 0.22466 0.23671 0.23690 0.24666 Beta virt. eigenvalues -- 0.24666 0.24788 0.30026 0.30092 0.30111 Beta virt. eigenvalues -- 0.30988 0.31040 0.34668 0.35759 0.35779 Beta virt. eigenvalues -- 0.38415 0.42918 0.42919 0.42948 0.48039 Beta virt. eigenvalues -- 0.48041 0.48224 0.48231 0.49419 0.52421 Beta virt. eigenvalues -- 0.52506 0.52506 0.53172 0.54386 0.54401 Beta virt. eigenvalues -- 0.54727 0.55527 0.55537 0.57684 0.57702 Beta virt. eigenvalues -- 0.58409 0.61184 0.62501 0.62983 0.62991 Beta virt. eigenvalues -- 0.64281 0.65914 0.65925 0.66888 0.66909 Beta virt. eigenvalues -- 0.67266 0.69917 0.70462 0.70495 0.71019 Beta virt. eigenvalues -- 0.71050 0.72319 0.77039 0.77722 0.80220 Beta virt. eigenvalues -- 0.80413 0.80446 0.82764 0.82769 0.83200 Beta virt. eigenvalues -- 0.84334 0.84771 0.84800 0.85949 0.86531 Beta virt. eigenvalues -- 0.86568 0.88430 0.88885 0.88931 0.91017 Beta virt. eigenvalues -- 0.91031 0.92225 0.92249 0.92462 0.93778 Beta virt. eigenvalues -- 0.93784 0.96781 0.98581 0.98600 1.00010 Beta virt. eigenvalues -- 1.03107 1.03136 1.05101 1.05121 1.06541 Beta virt. eigenvalues -- 1.06830 1.08442 1.08461 1.10260 1.10318 Beta virt. eigenvalues -- 1.10324 1.12059 1.12113 1.12571 1.17249 Beta virt. eigenvalues -- 1.19919 1.19949 1.28075 1.31998 1.32007 Beta virt. eigenvalues -- 1.36868 1.42177 1.42237 1.42796 1.44560 Beta virt. eigenvalues -- 1.44595 1.48203 1.48227 1.64307 1.64322 Beta virt. eigenvalues -- 1.65189 1.68690 1.68693 1.74539 1.88385 Beta virt. eigenvalues -- 1.88396 1.88456 1.90970 1.91433 1.91509 Beta virt. eigenvalues -- 2.03417 2.03656 2.03685 2.04886 2.09439 Beta virt. eigenvalues -- 2.09529 2.25643 2.28264 2.29059 2.29615 Beta virt. eigenvalues -- 2.29698 2.29974 2.31185 2.31237 2.31943 Beta virt. eigenvalues -- 2.32384 2.32415 2.37969 2.37996 2.62920 Beta virt. eigenvalues -- 2.63441 2.63447 2.67727 2.68618 2.68688 Beta virt. eigenvalues -- 2.71376 4.76496 4.78178 4.78199 4.85827 Beta virt. eigenvalues -- 4.85892 6.93596 6.93602 6.96722 21.77742 Beta virt. eigenvalues -- 29.31107 29.31113 29.33984 126.97831 682.68649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 25.608919 -0.206921 -0.211712 -0.216143 -0.006007 -0.006275 2 S -0.206921 15.845593 -0.032789 -0.031850 0.383799 -0.003929 3 S -0.211712 -0.032789 15.851118 -0.031436 -0.003944 0.001463 4 S -0.216143 -0.031850 -0.031436 15.857416 0.001449 0.383544 5 C -0.006007 0.383799 -0.003944 0.001449 5.152503 -0.000004 6 C -0.006275 -0.003929 0.001463 0.383544 -0.000004 5.154064 7 C -0.005848 0.001497 0.383245 -0.004047 -0.000004 -0.000004 8 C -0.006275 -0.085686 -0.006965 -0.005481 0.519478 0.000002 9 S -0.216152 0.096397 0.025572 -0.049451 -0.085091 -0.005479 10 S -0.206946 0.027490 -0.046214 0.096394 -0.007005 -0.085686 11 C -0.006011 -0.007001 -0.005495 -0.085092 -0.000002 0.519479 12 C -0.005860 -0.005410 -0.085452 -0.007071 0.000002 -0.000002 13 S -0.211683 -0.046189 0.096896 0.025597 -0.005492 -0.006968 14 H 0.013250 0.000228 -0.059372 0.000307 -0.000000 0.000000 15 H 0.013249 0.000510 0.007620 0.000642 -0.000000 -0.000000 16 H 0.013144 0.000636 0.000510 0.007617 -0.000000 -0.035459 17 H 0.013380 0.000307 0.000235 -0.059226 0.000000 0.347323 18 H 0.013377 0.007578 0.000641 0.000515 -0.035763 -0.000000 19 H 0.013147 -0.059850 0.000308 0.000228 0.347886 -0.000000 7 8 9 10 11 12 1 Cr -0.005848 -0.006275 -0.216152 -0.206946 -0.006011 -0.005860 2 S 0.001497 -0.085686 0.096397 0.027490 -0.007001 -0.005410 3 S 0.383245 -0.006965 0.025572 -0.046214 -0.005495 -0.085452 4 S -0.004047 -0.005481 -0.049451 0.096394 -0.085092 -0.007071 5 C -0.000004 0.519478 -0.085091 -0.007005 -0.000002 0.000002 6 C -0.000004 0.000002 -0.005479 -0.085686 0.519479 -0.000002 7 C 5.152870 -0.000002 -0.007073 -0.005406 0.000002 0.520146 8 C -0.000002 5.154089 0.383527 -0.003931 -0.000004 -0.000004 9 S -0.007073 0.383527 15.857437 -0.031818 0.001448 -0.004046 10 S -0.005406 -0.003931 -0.031818 15.845628 0.383783 0.001500 11 C 0.000002 -0.000004 0.001448 0.383783 5.152528 -0.000004 12 C 0.520146 -0.000004 -0.004046 0.001500 -0.000004 5.152899 13 S -0.085448 0.001463 -0.031431 -0.032770 -0.003943 0.383240 14 H 0.347429 -0.000000 0.000642 0.000510 -0.000000 -0.035598 15 H -0.035600 0.000000 0.000307 0.000228 -0.000000 0.347428 16 H -0.000000 -0.000000 0.000229 -0.059846 0.347885 0.000000 17 H -0.000000 -0.000000 0.000515 0.007579 -0.035762 -0.000000 18 H -0.000000 0.347323 -0.059221 0.000307 0.000000 -0.000000 19 H 0.000000 -0.035458 0.007618 0.000637 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -0.211683 0.013250 0.013249 0.013144 0.013380 0.013377 2 S -0.046189 0.000228 0.000510 0.000636 0.000307 0.007578 3 S 0.096896 -0.059372 0.007620 0.000510 0.000235 0.000641 4 S 0.025597 0.000307 0.000642 0.007617 -0.059226 0.000515 5 C -0.005492 -0.000000 -0.000000 -0.000000 0.000000 -0.035763 6 C -0.006968 0.000000 -0.000000 -0.035459 0.347323 -0.000000 7 C -0.085448 0.347429 -0.035600 -0.000000 -0.000000 -0.000000 8 C 0.001463 -0.000000 0.000000 -0.000000 -0.000000 0.347323 9 S -0.031431 0.000642 0.000307 0.000229 0.000515 -0.059221 10 S -0.032770 0.000510 0.000228 -0.059846 0.007579 0.000307 11 C -0.003943 -0.000000 -0.000000 0.347885 -0.035762 0.000000 12 C 0.383240 -0.035598 0.347428 0.000000 -0.000000 -0.000000 13 S 15.851029 0.007619 -0.059370 0.000308 0.000641 0.000235 14 H 0.007619 0.517693 -0.002427 -0.000000 -0.000000 -0.000000 15 H -0.059370 -0.002427 0.517697 -0.000000 -0.000000 -0.000000 16 H 0.000308 -0.000000 -0.000000 0.516940 -0.002407 -0.000000 17 H 0.000641 -0.000000 -0.000000 -0.002407 0.518034 -0.000000 18 H 0.000235 -0.000000 -0.000000 -0.000000 -0.000000 0.518037 19 H 0.000510 -0.000000 -0.000000 -0.000000 -0.000000 -0.002407 19 1 Cr 0.013147 2 S -0.059850 3 S 0.000308 4 S 0.000228 5 C 0.347886 6 C -0.000000 7 C 0.000000 8 C -0.035458 9 S 0.007618 10 S 0.000637 11 C -0.000000 12 C -0.000000 13 S 0.000510 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002407 19 H 0.516937 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -4.013404 0.168987 0.168968 0.169929 -0.009533 -0.009800 2 S 0.168987 0.395697 -0.016233 -0.016042 -0.062961 -0.001318 3 S 0.168968 -0.016233 0.394954 -0.016055 -0.001376 -0.000991 4 S 0.169929 -0.016042 -0.016055 0.392308 -0.001044 -0.062348 5 C -0.009533 -0.062961 -0.001376 -0.001044 0.136590 -0.000005 6 C -0.009800 -0.001318 -0.000991 -0.062348 -0.000005 0.138233 7 C -0.009619 -0.000995 -0.062548 -0.001368 -0.000005 -0.000005 8 C -0.009795 -0.003295 -0.000416 -0.000646 0.049979 -0.000001 9 S 0.169894 -0.032618 -0.013447 -0.009126 -0.003047 -0.000645 10 S 0.168959 -0.013013 -0.008826 -0.032618 -0.000405 -0.003295 11 C -0.009528 -0.000407 -0.000631 -0.003047 -0.000005 0.049979 12 C -0.009613 -0.000618 -0.003158 -0.000407 -0.000001 -0.000005 13 S 0.168952 -0.008826 -0.032411 -0.013446 -0.000631 -0.000414 14 H 0.003194 0.000375 -0.003720 0.000372 0.000000 0.000000 15 H 0.003193 0.000147 -0.002187 -0.000004 0.000000 0.000000 16 H 0.003165 -0.000004 0.000147 -0.002199 0.000000 -0.002801 17 H 0.003243 0.000358 0.000375 -0.003739 0.000000 0.001743 18 H 0.003243 -0.002178 -0.000000 0.000150 -0.002800 0.000000 19 H 0.003165 -0.003698 0.000374 0.000386 0.001789 0.000000 7 8 9 10 11 12 1 Cr -0.009619 -0.009795 0.169894 0.168959 -0.009528 -0.009613 2 S -0.000995 -0.003295 -0.032618 -0.013013 -0.000407 -0.000618 3 S -0.062548 -0.000416 -0.013447 -0.008826 -0.000631 -0.003158 4 S -0.001368 -0.000646 -0.009126 -0.032618 -0.003047 -0.000407 5 C -0.000005 0.049979 -0.003047 -0.000405 -0.000005 -0.000001 6 C -0.000005 -0.000001 -0.000645 -0.003295 0.049979 -0.000005 7 C 0.136669 -0.000005 -0.000406 -0.000618 -0.000001 0.049881 8 C -0.000005 0.138276 -0.062358 -0.001319 -0.000005 -0.000005 9 S -0.000406 -0.062358 0.392305 -0.016025 -0.001044 -0.001369 10 S -0.000618 -0.001319 -0.016025 0.395686 -0.062970 -0.000996 11 C -0.000001 -0.000005 -0.001044 -0.062970 0.136632 -0.000005 12 C 0.049881 -0.000005 -0.001369 -0.000996 -0.000005 0.136715 13 S -0.003159 -0.000991 -0.016042 -0.016223 -0.001376 -0.062560 14 H 0.001795 0.000000 -0.000004 0.000147 0.000000 -0.002803 15 H -0.002803 0.000000 0.000372 0.000375 0.000000 0.001794 16 H 0.000000 0.000000 0.000386 -0.003697 0.001788 0.000000 17 H 0.000000 0.000000 0.000150 -0.002178 -0.002800 0.000000 18 H 0.000000 0.001742 -0.003738 0.000358 0.000000 0.000000 19 H 0.000000 -0.002801 -0.002199 -0.000004 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.168952 0.003194 0.003193 0.003165 0.003243 0.003243 2 S -0.008826 0.000375 0.000147 -0.000004 0.000358 -0.002178 3 S -0.032411 -0.003720 -0.002187 0.000147 0.000375 -0.000000 4 S -0.013446 0.000372 -0.000004 -0.002199 -0.003739 0.000150 5 C -0.000631 0.000000 0.000000 0.000000 0.000000 -0.002800 6 C -0.000414 0.000000 0.000000 -0.002801 0.001743 0.000000 7 C -0.003159 0.001795 -0.002803 0.000000 0.000000 0.000000 8 C -0.000991 0.000000 0.000000 0.000000 0.000000 0.001742 9 S -0.016042 -0.000004 0.000372 0.000386 0.000150 -0.003738 10 S -0.016223 0.000147 0.000375 -0.003697 -0.002178 0.000358 11 C -0.001376 0.000000 0.000000 0.001788 -0.002800 0.000000 12 C -0.062560 -0.002803 0.001794 0.000000 0.000000 0.000000 13 S 0.394930 -0.002187 -0.003718 0.000374 -0.000000 0.000375 14 H -0.002187 -0.000735 0.000010 0.000000 -0.000000 0.000000 15 H -0.003718 0.000010 -0.000737 -0.000000 0.000000 -0.000000 16 H 0.000374 0.000000 -0.000000 -0.000703 0.000012 -0.000000 17 H -0.000000 -0.000000 0.000000 0.000012 -0.000816 0.000000 18 H 0.000375 0.000000 -0.000000 -0.000000 0.000000 -0.000818 19 H 0.000147 -0.000000 0.000000 0.000000 -0.000000 0.000012 19 1 Cr 0.003165 2 S -0.003698 3 S 0.000374 4 S 0.000386 5 C 0.001789 6 C 0.000000 7 C 0.000000 8 C -0.002801 9 S -0.002199 10 S -0.000004 11 C 0.000000 12 C 0.000000 13 S 0.000147 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H 0.000012 19 H -0.000702 Mulliken charges and spin densities: 1 2 1 Cr -0.382632 -3.036400 2 S 0.115588 0.403359 3 S 0.115771 0.402819 4 S 0.116089 0.401057 5 C -0.261804 0.106545 6 C -0.262069 0.108326 7 C -0.261758 0.106814 8 C -0.262076 0.108361 9 S 0.116069 0.401039 10 S 0.115566 0.403339 11 C -0.261811 0.106578 12 C -0.261767 0.106850 13 S 0.115754 0.402793 14 H 0.209719 -0.003556 15 H 0.209715 -0.003558 16 H 0.210442 -0.003532 17 H 0.209381 -0.003651 18 H 0.209378 -0.003653 19 H 0.210445 -0.003531 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.382632 -3.036400 2 S 0.115588 0.403359 3 S 0.115771 0.402819 4 S 0.116089 0.401057 5 C -0.051359 0.103015 6 C -0.052688 0.104675 7 C -0.052039 0.103258 8 C -0.052698 0.104708 9 S 0.116069 0.401039 10 S 0.115566 0.403339 11 C -0.051369 0.103046 12 C -0.052052 0.103292 13 S 0.115754 0.402793 Electronic spatial extent (au): = 645960.4801 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0059 Z= -0.0002 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6897 YY= -113.7142 ZZ= -134.2578 XY= 0.1188 XZ= -9.6892 YZ= -0.0313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5309 YY= 8.5064 ZZ= -12.0372 XY= 0.1188 XZ= -9.6892 YZ= -0.0313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7224.5560 YYY= -8949.9326 ZZZ= 1811.0822 XYY= -2307.2961 XXY= -3039.5807 XXZ= 140.5711 XZZ= -2636.9902 YZZ= -3483.6282 YYZ= 511.2027 XYZ= -275.4131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295012.2370 YYYY= -471037.1323 ZZZZ= -17949.5285 XXXY= -185116.5567 XXXZ= 20563.1088 YYYX= -181594.5605 YYYZ= 40240.3972 ZZZX= 36235.8637 ZZZY= 46993.7625 XXYY= -125387.4603 XXZZ= -54718.2322 YYZZ= -93297.5920 XXYZ= 2514.8530 YYXZ= 2637.0357 ZZXY= -68211.7368 N-N= 1.956547569364D+03 E-N=-1.261102345422D+04 KE= 3.658237157881D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.19973 -25.28200 -9.02125 -8.43317 2 S(33) 0.07926 13.61125 4.85683 4.54022 3 S(33) 0.07914 13.59094 4.84959 4.53345 4 S(33) 0.07924 13.60780 4.85560 4.53907 5 C(13) 0.01073 6.03312 2.15277 2.01243 6 C(13) 0.01097 6.16348 2.19928 2.05592 7 C(13) 0.01074 6.03698 2.15414 2.01372 8 C(13) 0.01097 6.16799 2.20089 2.05742 9 S(33) 0.07924 13.60786 4.85562 4.53909 10 S(33) 0.07926 13.61165 4.85698 4.54036 11 C(13) 0.01074 6.03767 2.15439 2.01395 12 C(13) 0.01075 6.04169 2.15583 2.01529 13 S(33) 0.07914 13.59101 4.84961 4.53347 14 H(1) -0.00024 -0.52783 -0.18834 -0.17607 15 H(1) -0.00024 -0.52906 -0.18878 -0.17647 16 H(1) -0.00023 -0.50750 -0.18109 -0.16928 17 H(1) -0.00027 -0.59280 -0.21153 -0.19774 18 H(1) -0.00027 -0.59379 -0.21188 -0.19807 19 H(1) -0.00023 -0.50655 -0.18075 -0.16897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.075286 -0.179578 0.254865 2 Atom -0.575076 0.763580 -0.188504 3 Atom 0.881064 -0.578599 -0.302465 4 Atom 0.029865 0.574854 -0.604719 5 Atom -0.046423 0.100611 -0.054188 6 Atom -0.046186 0.092351 -0.046164 7 Atom 0.134371 -0.097504 -0.036867 8 Atom -0.046177 0.092346 -0.046169 9 Atom 0.030125 0.574426 -0.604551 10 Atom -0.575340 0.763832 -0.188491 11 Atom -0.046440 0.100650 -0.054210 12 Atom 0.134396 -0.097517 -0.036879 13 Atom 0.881055 -0.578500 -0.302555 14 Atom -0.001317 -0.000682 0.001999 15 Atom -0.001316 -0.000680 0.001997 16 Atom -0.006501 -0.001788 0.008289 17 Atom 0.005833 -0.002020 -0.003813 18 Atom 0.005833 -0.002018 -0.003814 19 Atom -0.006500 -0.001787 0.008288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000006 0.212368 0.000002 2 Atom -0.631251 -0.318411 0.226953 3 Atom 0.047132 -0.545671 0.350158 4 Atom 0.580993 -0.023014 -0.574266 5 Atom -0.089562 -0.013336 0.064788 6 Atom 0.098095 -0.023011 -0.062971 7 Atom -0.007085 -0.074971 -0.002403 8 Atom -0.098122 -0.023030 0.062984 9 Atom -0.581087 -0.023173 0.574372 10 Atom 0.630963 -0.318275 -0.226925 11 Atom 0.089564 -0.013331 -0.064792 12 Atom 0.007111 -0.074987 0.002394 13 Atom -0.046741 -0.545544 -0.350295 14 Atom 0.003683 0.002078 0.008112 15 Atom -0.003685 0.002078 -0.008114 16 Atom 0.001224 -0.003172 0.004326 17 Atom -0.002531 0.006408 -0.003833 18 Atom 0.002533 0.006408 0.003835 19 Atom -0.001224 -0.003169 -0.004326 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1796 5.427 1.936 1.810 -0.0104 0.9999 0.0051 1 Cr(53) Bbb -0.1792 5.415 1.932 1.806 0.8982 0.0116 -0.4395 Bcc 0.3588 -10.842 -3.869 -3.616 0.4395 0.0000 0.8983 Baa -0.8950 -36.695 -13.094 -12.240 0.9019 0.3009 0.3098 2 S(33) Bbb -0.2046 -8.387 -2.993 -2.798 -0.1998 -0.3453 0.9170 Bcc 1.0996 45.082 16.087 15.038 -0.3829 0.8890 0.2513 Baa -0.8938 -36.644 -13.076 -12.223 -0.2155 0.7400 -0.6371 3 S(33) Bbb -0.2048 -8.397 -2.996 -2.801 0.3097 0.6706 0.6741 Bcc 1.0986 45.041 16.072 15.024 0.9261 -0.0520 -0.3737 Baa -0.8905 -36.509 -13.027 -12.178 -0.2555 0.4389 0.8614 4 S(33) Bbb -0.2041 -8.368 -2.986 -2.791 0.8485 -0.3252 0.4174 Bcc 1.0946 44.877 16.013 14.969 0.4633 0.8376 -0.2893 Baa -0.0980 -13.146 -4.691 -4.385 0.7152 0.4863 -0.5019 5 C(13) Bbb -0.0642 -8.613 -3.073 -2.873 0.5776 -0.0070 0.8163 Bcc 0.1621 21.758 7.764 7.258 -0.3935 0.8737 0.2859 Baa -0.0991 -13.299 -4.745 -4.436 0.8303 -0.5038 -0.2384 6 C(13) Bbb -0.0651 -8.737 -3.118 -2.914 0.3549 0.1481 0.9231 Bcc 0.1642 22.036 7.863 7.350 0.4298 0.8510 -0.3017 Baa -0.0983 -13.192 -4.707 -4.400 0.0702 0.9897 0.1244 7 C(13) Bbb -0.0644 -8.639 -3.082 -2.882 0.3450 -0.1411 0.9279 Bcc 0.1627 21.831 7.790 7.282 0.9360 -0.0222 -0.3514 Baa -0.0991 -13.300 -4.746 -4.437 0.8303 0.5039 -0.2383 8 C(13) Bbb -0.0651 -8.740 -3.119 -2.915 0.3548 -0.1481 0.9231 Bcc 0.1642 22.040 7.864 7.352 -0.4298 0.8510 0.3018 Baa -0.8905 -36.508 -13.027 -12.178 -0.2555 -0.4391 0.8614 9 S(33) Bbb -0.2041 -8.367 -2.985 -2.791 0.8485 0.3253 0.4175 Bcc 1.0945 44.875 16.012 14.969 -0.4635 0.8375 0.2894 Baa -0.8950 -36.694 -13.093 -12.240 0.9020 -0.3007 0.3098 10 S(33) Bbb -0.2045 -8.385 -2.992 -2.797 -0.1999 0.3451 0.9170 Bcc 1.0995 45.079 16.085 15.037 0.3827 0.8891 -0.2512 Baa -0.0980 -13.147 -4.691 -4.386 0.7152 -0.4863 -0.5020 11 C(13) Bbb -0.0642 -8.615 -3.074 -2.874 0.5777 0.0070 0.8162 Bcc 0.1622 21.762 7.765 7.259 0.3934 0.8738 -0.2859 Baa -0.0983 -13.194 -4.708 -4.401 -0.0703 0.9897 -0.1244 12 C(13) Bbb -0.0644 -8.641 -3.083 -2.882 0.3450 0.1411 0.9279 Bcc 0.1627 21.835 7.791 7.283 0.9360 0.0223 -0.3514 Baa -0.8937 -36.642 -13.075 -12.223 0.2154 0.7400 0.6372 13 S(33) Bbb -0.2048 -8.396 -2.996 -2.801 0.3098 -0.6706 0.6741 Bcc 1.0985 45.039 16.071 15.023 0.9261 0.0522 -0.3737 Baa -0.0079 -4.237 -1.512 -1.413 -0.2489 0.7752 -0.5806 14 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.9116 -0.0151 -0.4108 Bcc 0.0103 5.472 1.952 1.825 0.3272 0.6315 0.7029 Baa -0.0079 -4.238 -1.512 -1.414 0.2490 0.7751 0.5807 15 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.9115 0.0151 -0.4110 Bcc 0.0103 5.473 1.953 1.825 0.3273 -0.6316 0.7028 Baa -0.0080 -4.252 -1.517 -1.418 0.8903 -0.3660 0.2710 16 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.4289 0.8741 -0.2282 Bcc 0.0103 5.489 1.958 1.831 -0.1534 0.3194 0.9351 Baa -0.0080 -4.293 -1.532 -1.432 -0.3199 0.4091 0.8546 17 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.4559 0.8571 -0.2397 Bcc 0.0103 5.517 1.969 1.840 0.8305 -0.3129 0.4607 Baa -0.0080 -4.294 -1.532 -1.432 -0.3199 -0.4091 0.8546 18 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 -0.4560 0.8571 0.2396 Bcc 0.0103 5.518 1.969 1.841 0.8305 0.3131 0.4607 Baa -0.0080 -4.251 -1.517 -1.418 0.8903 0.3660 0.2710 19 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 -0.4288 0.8740 0.2284 Bcc 0.0103 5.488 1.958 1.831 -0.1533 -0.3195 0.9351 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 10:53:02 2017, MaxMem= 16106127360 cpu: 8.3 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 10:53:03 2017, MaxMem= 16106127360 cpu: 6.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 10:53:03 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 10:53:27 2017, MaxMem= 16106127360 cpu: 380.4 elap: 23.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-2.87492095D-05 2.33924579D-03-7.54884185D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000002768 -0.000103071 0.000004907 2 16 -0.000136110 0.002170477 0.002168121 3 16 0.003196858 -0.001337568 0.001200844 4 16 -0.001588235 -0.000889530 0.003864443 5 6 -0.000591779 -0.002194191 0.007324467 6 6 0.003634235 -0.000909266 0.003779464 7 6 0.002069156 0.002233970 0.003182652 8 6 -0.003636897 -0.000912666 -0.003774193 9 16 0.001587954 -0.000885949 -0.003876200 10 16 0.000125946 0.002171854 -0.002175032 11 6 0.000600129 -0.002195500 -0.007319959 12 6 -0.002067775 0.002240619 -0.003176603 13 16 -0.003200107 -0.001344480 -0.001210820 14 1 0.000159000 -0.000260905 0.000318040 15 1 -0.000157708 -0.000263623 -0.000315077 16 1 -0.001711285 0.001278695 0.001075787 17 1 -0.000287579 -0.000038942 0.000096601 18 1 0.000290809 -0.000037735 -0.000094933 19 1 0.001710621 0.001277812 -0.001072508 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324467 RMS 0.002322438 Leave Link 716 at Wed Nov 1 10:53:27 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006427684 RMS 0.001526189 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15262D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00612 0.00615 0.00616 0.01756 0.01761 Eigenvalues --- 0.01774 0.01983 0.01983 0.01992 0.02158 Eigenvalues --- 0.02158 0.02173 0.04181 0.05127 0.05129 Eigenvalues --- 0.07407 0.08052 0.08055 0.08957 0.08971 Eigenvalues --- 0.08977 0.09023 0.13242 0.13245 0.15996 Eigenvalues --- 0.15997 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16250 0.16250 0.22314 0.22318 0.22319 Eigenvalues --- 0.22642 0.34003 0.34005 0.34231 0.34272 Eigenvalues --- 0.34397 0.34479 0.35027 0.35028 0.35054 Eigenvalues --- 0.35055 0.35401 0.35401 0.46358 0.46509 Eigenvalues --- 0.47125 RFO step: Lambda=-1.69112322D-03 EMin= 6.11555554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02412952 RMS(Int)= 0.00024731 Iteration 2 RMS(Cart)= 0.00032460 RMS(Int)= 0.00007231 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007231 ITry= 1 IFail=0 DXMaxC= 6.73D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59829 -0.00156 0.00000 -0.01517 -0.01520 4.58309 R2 4.59428 -0.00121 0.00000 -0.01196 -0.01201 4.58227 R3 4.58912 -0.00086 0.00000 -0.00769 -0.00772 4.58140 R4 4.58917 -0.00087 0.00000 -0.00772 -0.00776 4.58142 R5 4.59834 -0.00156 0.00000 -0.01520 -0.01524 4.58310 R6 4.59429 -0.00121 0.00000 -0.01199 -0.01203 4.58226 R7 3.22452 -0.00107 0.00000 -0.00352 -0.00349 3.22104 R8 3.22810 -0.00223 0.00000 -0.00689 -0.00685 3.22125 R9 3.22956 -0.00288 0.00000 -0.00900 -0.00897 3.22059 R10 2.61113 -0.00643 0.00000 -0.01389 -0.01383 2.59730 R11 2.05029 0.00216 0.00000 0.00606 0.00606 2.05635 R12 2.61113 -0.00643 0.00000 -0.01388 -0.01383 2.59730 R13 2.05587 0.00023 0.00000 0.00066 0.00066 2.05653 R14 2.60804 -0.00516 0.00000 -0.01108 -0.01102 2.59702 R15 2.05631 0.00004 0.00000 0.00012 0.00012 2.05642 R16 3.22960 -0.00289 0.00000 -0.00903 -0.00900 3.22060 R17 2.05586 0.00024 0.00000 0.00067 0.00067 2.05653 R18 3.22457 -0.00108 0.00000 -0.00355 -0.00352 3.22105 R19 2.05028 0.00216 0.00000 0.00607 0.00607 2.05635 R20 3.22815 -0.00224 0.00000 -0.00693 -0.00689 3.22126 R21 2.05629 0.00005 0.00000 0.00013 0.00013 2.05642 A1 1.42363 0.00084 0.00000 0.00315 0.00337 1.42699 A2 1.42353 0.00091 0.00000 0.00371 0.00392 1.42744 A3 1.44346 -0.00092 0.00000 -0.00097 -0.00086 1.44259 A4 2.23612 -0.00236 0.00000 -0.02743 -0.02746 2.20866 A5 2.50366 0.00167 0.00000 0.02611 0.02608 2.52974 A6 1.42237 0.00094 0.00000 0.00429 0.00452 1.42689 A7 2.23655 -0.00239 0.00000 -0.02799 -0.02803 2.20852 A8 2.50368 0.00167 0.00000 0.02611 0.02608 2.52976 A9 1.44352 -0.00082 0.00000 -0.00049 -0.00036 1.44316 A10 2.50508 0.00157 0.00000 0.02508 0.02504 2.53012 A11 1.44346 -0.00092 0.00000 -0.00097 -0.00086 1.44259 A12 2.23653 -0.00239 0.00000 -0.02799 -0.02802 2.20851 A13 1.42349 0.00091 0.00000 0.00370 0.00391 1.42741 A14 1.42238 0.00093 0.00000 0.00428 0.00450 1.42688 A15 1.42364 0.00084 0.00000 0.00313 0.00335 1.42699 A16 1.85452 -0.00056 0.00000 -0.00049 -0.00060 1.85392 A17 1.85350 -0.00016 0.00000 0.00021 0.00006 1.85356 A18 1.85367 0.00011 0.00000 0.00087 0.00076 1.85442 A19 2.13404 0.00110 0.00000 0.00255 0.00256 2.13660 A20 2.03231 0.00051 0.00000 0.00529 0.00527 2.03758 A21 2.11671 -0.00159 0.00000 -0.00771 -0.00774 2.10897 A22 2.13804 0.00032 0.00000 -0.00137 -0.00135 2.13669 A23 2.03747 -0.00008 0.00000 0.00120 0.00118 2.03866 A24 2.10757 -0.00023 0.00000 0.00024 0.00023 2.10780 A25 2.13653 0.00060 0.00000 0.00046 0.00047 2.13699 A26 2.03519 0.00016 0.00000 0.00266 0.00263 2.03782 A27 2.11128 -0.00074 0.00000 -0.00290 -0.00293 2.10835 A28 2.13805 0.00032 0.00000 -0.00138 -0.00136 2.13669 A29 2.10756 -0.00023 0.00000 0.00026 0.00024 2.10780 A30 2.03748 -0.00008 0.00000 0.00120 0.00118 2.03866 A31 1.85364 0.00011 0.00000 0.00090 0.00078 1.85442 A32 1.85449 -0.00056 0.00000 -0.00047 -0.00058 1.85391 A33 2.13405 0.00109 0.00000 0.00253 0.00255 2.13660 A34 2.11670 -0.00159 0.00000 -0.00770 -0.00772 2.10898 A35 2.03231 0.00051 0.00000 0.00529 0.00527 2.03758 A36 2.13654 0.00059 0.00000 0.00045 0.00045 2.13699 A37 2.11127 -0.00074 0.00000 -0.00288 -0.00292 2.10835 A38 2.03519 0.00016 0.00000 0.00266 0.00263 2.03782 A39 1.85347 -0.00015 0.00000 0.00023 0.00009 1.85356 D1 -2.26614 0.00224 0.00000 0.02724 0.02731 -2.23883 D2 2.57575 0.00151 0.00000 0.02377 0.02365 2.59940 D3 0.01024 -0.00025 0.00000 -0.00286 -0.00285 0.00739 D4 1.28833 0.00105 0.00000 0.01136 0.01137 1.29970 D5 -1.12376 0.00073 0.00000 0.01088 0.01092 -1.11284 D6 2.57485 0.00158 0.00000 0.02385 0.02373 2.59858 D7 -2.26571 0.00228 0.00000 0.02666 0.02670 -2.23901 D8 1.28751 0.00116 0.00000 0.01170 0.01169 1.29920 D9 -1.12542 0.00073 0.00000 0.01105 0.01111 -1.11431 D10 0.01100 -0.00026 0.00000 -0.00395 -0.00394 0.00706 D11 -2.26558 0.00224 0.00000 0.02668 0.02673 -2.23885 D12 2.57487 0.00162 0.00000 0.02451 0.02439 2.59926 D13 -1.12459 0.00072 0.00000 0.01100 0.01105 -1.11354 D14 0.01038 -0.00023 0.00000 -0.00300 -0.00299 0.00738 D15 1.28851 0.00098 0.00000 0.01068 0.01070 1.29921 D16 0.01066 -0.00023 0.00000 -0.00297 -0.00296 0.00769 D17 1.28876 0.00099 0.00000 0.01074 0.01076 1.29952 D18 -1.12437 0.00072 0.00000 0.01102 0.01107 -1.11330 D19 -2.26531 0.00224 0.00000 0.02671 0.02676 -2.23855 D20 2.57512 0.00162 0.00000 0.02456 0.02443 2.59955 D21 1.28865 0.00105 0.00000 0.01139 0.01141 1.30005 D22 -1.12345 0.00073 0.00000 0.01088 0.01092 -1.11253 D23 0.01052 -0.00025 0.00000 -0.00283 -0.00282 0.00770 D24 2.57604 0.00151 0.00000 0.02380 0.02368 2.59972 D25 -2.26584 0.00224 0.00000 0.02727 0.02733 -2.23851 D26 -1.12512 0.00072 0.00000 0.01104 0.01110 -1.11403 D27 0.01129 -0.00026 0.00000 -0.00393 -0.00393 0.00736 D28 1.28779 0.00116 0.00000 0.01173 0.01172 1.29952 D29 -2.26544 0.00228 0.00000 0.02667 0.02672 -2.23872 D30 2.57516 0.00158 0.00000 0.02386 0.02375 2.59890 D31 -0.03841 0.00079 0.00000 0.01055 0.01057 -0.02784 D32 3.12018 0.00010 0.00000 0.00208 0.00206 3.12223 D33 -0.04116 0.00090 0.00000 0.01453 0.01454 -0.02662 D34 3.12107 0.00009 0.00000 0.00187 0.00184 3.12291 D35 -0.03866 0.00080 0.00000 0.01083 0.01082 -0.02785 D36 3.11812 0.00016 0.00000 0.00508 0.00507 3.12320 D37 0.05524 -0.00113 0.00000 -0.01528 -0.01527 0.03997 D38 -3.10220 -0.00046 0.00000 -0.00931 -0.00931 -3.11151 D39 -3.10416 -0.00038 0.00000 -0.00627 -0.00629 -3.11044 D40 0.02158 0.00029 0.00000 -0.00031 -0.00032 0.02126 D41 0.05525 -0.00113 0.00000 -0.01528 -0.01528 0.03997 D42 -3.10422 -0.00038 0.00000 -0.00628 -0.00630 -3.11052 D43 -3.10213 -0.00046 0.00000 -0.00930 -0.00930 -3.11144 D44 0.02158 0.00029 0.00000 -0.00031 -0.00032 0.02126 D45 0.05902 -0.00128 0.00000 -0.02078 -0.02078 0.03824 D46 -3.10417 -0.00042 0.00000 -0.00751 -0.00752 -3.11169 D47 -3.10410 -0.00042 0.00000 -0.00751 -0.00751 -3.11161 D48 0.01590 0.00044 0.00000 0.00577 0.00575 0.02165 D49 -0.03890 0.00080 0.00000 0.01080 0.01079 -0.02812 D50 3.11794 0.00016 0.00000 0.00506 0.00505 3.12299 D51 -0.03866 0.00079 0.00000 0.01053 0.01055 -0.02812 D52 3.12000 0.00010 0.00000 0.00207 0.00204 3.12203 D53 -0.04142 0.00090 0.00000 0.01452 0.01452 -0.02689 D54 3.12088 0.00009 0.00000 0.00186 0.00183 3.12271 Item Value Threshold Converged? Maximum Force 0.006428 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.067264 0.001800 NO RMS Displacement 0.024111 0.001200 NO Predicted change in Energy=-8.608078D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 10:53:27 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289983 26.029473 -4.496536 2 16 0 20.935664 27.120146 -6.564252 3 16 0 19.793441 24.209017 -6.019424 4 16 0 18.089301 26.759290 -5.205017 5 6 0 22.508912 27.725640 -6.312090 6 6 0 17.413473 27.591680 -3.880291 7 6 0 20.065909 22.770666 -5.146147 8 6 0 23.166447 27.591847 -5.112584 9 16 0 22.490725 26.759107 -3.788019 10 16 0 19.644442 27.120241 -2.428820 11 6 0 18.071043 27.725433 -2.680800 12 6 0 20.514230 22.770656 -3.847044 13 16 0 20.786357 24.208994 -2.973628 14 1 0 19.874651 21.835987 -5.669599 15 1 0 20.705645 21.835972 -3.323658 16 1 0 17.603297 28.237668 -1.842377 17 1 0 16.419885 28.012933 -4.020482 18 1 0 24.159966 28.013234 -4.972298 19 1 0 22.976623 28.238041 -7.150432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.425267 0.000000 3 S 2.424831 3.174301 0.000000 4 S 2.424372 3.174826 3.173523 0.000000 5 C 3.331196 1.704499 4.452648 4.657511 0.000000 6 C 3.330849 4.453292 4.656452 1.704264 5.647573 7 C 3.330470 4.656766 1.704613 4.451917 5.646189 8 C 3.330852 2.703004 4.862414 5.145786 1.374434 9 S 2.424381 3.202503 4.330989 4.623896 2.702860 10 S 2.425272 4.332326 4.624918 3.202502 4.863279 11 C 3.331196 4.863498 5.145702 2.702857 5.734191 12 C 3.330468 5.145764 2.703267 4.861437 5.882778 13 S 2.424826 4.624898 3.203554 4.330961 5.145807 14 H 4.374232 5.463377 2.400050 5.257587 6.483837 15 H 4.374228 6.202971 3.705484 5.884201 6.846217 16 H 4.374810 5.886393 6.202781 3.705287 6.656242 17 H 4.374745 5.259286 5.463189 2.400353 6.512315 18 H 4.374748 3.705137 5.885157 6.203185 2.145631 19 H 4.374811 2.399752 5.257838 5.464180 1.088175 6 7 8 9 10 6 C 0.000000 7 C 5.646236 0.000000 8 C 5.883473 5.732212 0.000000 9 S 5.145889 4.861266 1.704268 0.000000 10 S 2.703007 5.145901 4.453035 3.174770 0.000000 11 C 1.374433 5.882784 5.647527 4.657607 1.704505 12 C 5.732196 1.374285 5.646214 4.451714 4.656907 13 S 4.862196 2.703270 4.656572 3.173512 3.174294 14 H 6.510531 1.088212 6.654030 5.883986 6.203142 15 H 6.654051 2.145782 6.510446 5.257319 5.463550 16 H 2.146259 6.845982 6.485366 5.464303 2.399757 17 H 1.088267 6.483979 6.847343 6.203322 3.705139 18 H 6.847287 6.654025 1.088267 2.400358 5.258961 19 H 6.485386 6.510115 2.146258 3.705288 5.886130 11 12 13 14 15 11 C 0.000000 12 C 5.646158 0.000000 13 S 4.452418 1.704619 0.000000 14 H 6.846275 2.145780 3.705486 0.000000 15 H 6.483836 1.088212 2.400055 2.488773 0.000000 16 H 1.088175 6.510027 5.257549 7.796678 7.266393 17 H 2.145630 6.653962 5.884891 7.267025 7.550374 18 H 6.512201 6.483997 5.463347 7.550399 7.266974 19 H 6.656206 6.846024 6.202917 7.266456 7.796667 16 17 18 19 16 H 0.000000 17 H 2.488998 0.000000 18 H 7.268884 7.798384 0.000000 19 H 7.553018 7.268980 2.488997 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3935260 0.3933785 0.3333714 Leave Link 202 at Wed Nov 1 10:53:27 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1961.1311589023 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 10:53:27 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.96D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 10:53:28 2017, MaxMem= 16106127360 cpu: 9.3 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 10:53:28 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= 0.003383 0.000272 0.015747 Rot= 1.000000 0.000000 -0.000205 0.000001 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2802 S= 1.0907 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.96531214319 Leave Link 401 at Wed Nov 1 10:53:31 2017, MaxMem= 16106127360 cpu: 45.9 elap: 3.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.91475606429 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.91475606429 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 5.08D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.406 Goal= None Shift= 0.000 GapD= 0.345 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.46D-04 MaxDP=5.72D-02 OVMax= 1.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.40D-04 CP: 1.00D+00 E= -3665.91673073486 Delta-E= -0.001974670566 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.91673073486 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 5.08D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.356D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.354D-02 0.996D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.90D-02 DE=-1.97D-03 OVMax= 8.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-04 CP: 1.00D+00 9.88D-01 E= -3665.91604736543 Delta-E= 0.000683369426 Rises=F Damp=F DIIS: error= 3.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.91673073486 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 3.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 2.20D-04 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.241D-01 0.871D+00 0.153D+00 Coeff-En: 0.000D+00 0.877D+00 0.123D+00 Coeff: -0.339D-02 0.876D+00 0.128D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.45D-02 DE= 6.83D-04 OVMax= 6.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.62D-05 CP: 1.00D+00 9.79D-01 4.50D-01 E= -3665.91678772383 Delta-E= -0.000740358401 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.91678772383 IErMin= 4 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: -0.272D-01 0.499D+00 0.681D-01 0.461D+00 Coeff-En: 0.000D+00 0.114D+00 0.000D+00 0.886D+00 Coeff: -0.271D-01 0.497D+00 0.678D-01 0.462D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=6.40D-03 DE=-7.40D-04 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 1.03D+00 3.28D-01 4.69D-01 E= -3665.91681609954 Delta-E= -0.000028375712 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91681609954 IErMin= 5 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.995D-02 0.133D+00-0.955D-02 0.309D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.992D-02 0.132D+00-0.953D-02 0.309D+00 0.579D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=5.89D-04 DE=-2.84D-05 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.04D+00 3.15D-01 6.56D-01 7.82D-01 E= -3665.91682338592 Delta-E= -0.000007286379 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91682338592 IErMin= 6 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.920D-03-0.478D-01-0.121D-01 0.511D-01 0.325D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.428D-01 0.957D+00 Coeff: 0.919D-03-0.477D-01-0.120D-01 0.510D-01 0.325D+00 0.683D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.88D-04 DE=-7.29D-06 OVMax= 9.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 1.03D+00 3.42D-01 6.55D-01 9.52D-01 CP: 8.57D-01 E= -3665.91682523952 Delta-E= -0.000001853599 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91682523952 IErMin= 7 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.450D-01-0.934D-02-0.278D-01 0.287D-01 0.260D+00 Coeff-Com: 0.791D+00 Coeff: 0.202D-02-0.450D-01-0.934D-02-0.278D-01 0.287D-01 0.260D+00 Coeff: 0.791D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=2.64D-04 DE=-1.85D-06 OVMax= 6.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 1.03D+00 3.46D-01 6.76D-01 1.02D+00 CP: 1.01D+00 1.27D+00 E= -3665.91682581747 Delta-E= -0.000000577951 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91682581747 IErMin= 8 ErrMin= 2.48D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-03-0.392D-02-0.239D-02-0.343D-01-0.122D+00-0.144D+00 Coeff-Com: 0.471D+00 0.835D+00 Coeff: 0.747D-03-0.392D-02-0.239D-02-0.343D-01-0.122D+00-0.144D+00 Coeff: 0.471D+00 0.835D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=2.70D-04 DE=-5.78D-07 OVMax= 5.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.04D+00 3.44D-01 6.79D-01 1.07D+00 CP: 1.16D+00 1.66D+00 1.50D+00 E= -3665.91682611722 Delta-E= -0.000000299742 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91682611722 IErMin= 9 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.175D-01 0.374D-02-0.832D-02-0.762D-01-0.185D+00 Coeff-Com: -0.500D-01 0.437D+00 0.861D+00 Coeff: -0.364D-03 0.175D-01 0.374D-02-0.832D-02-0.762D-01-0.185D+00 Coeff: -0.500D-01 0.437D+00 0.861D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.24D-04 DE=-3.00D-07 OVMax= 4.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.09D+00 CP: 1.23D+00 2.00D+00 1.88D+00 9.46D-01 E= -3665.91682620447 Delta-E= -0.000000087251 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.91682620447 IErMin=10 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03 0.879D-02 0.181D-02 0.563D-03-0.197D-01-0.719D-01 Coeff-Com: -0.810D-01 0.877D-01 0.409D+00 0.665D+00 Coeff: -0.276D-03 0.879D-02 0.181D-02 0.563D-03-0.197D-01-0.719D-01 Coeff: -0.810D-01 0.877D-01 0.409D+00 0.665D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=3.16D-05 DE=-8.73D-08 OVMax= 8.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.10D+00 CP: 1.24D+00 2.08D+00 1.97D+00 1.11D+00 1.00D+00 E= -3665.91682621370 Delta-E= -0.000000009232 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.91682621370 IErMin=11 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 9.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04-0.104D-02-0.317D-03 0.274D-02 0.151D-01 0.209D-01 Coeff-Com: -0.292D-01-0.106D+00-0.635D-01 0.423D+00 0.739D+00 Coeff: -0.448D-04-0.104D-02-0.317D-03 0.274D-02 0.151D-01 0.209D-01 Coeff: -0.292D-01-0.106D+00-0.635D-01 0.423D+00 0.739D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=1.55D-05 DE=-9.23D-09 OVMax= 6.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.04D+00 3.46D-01 6.81D-01 1.10D+00 CP: 1.25D+00 2.12D+00 2.06D+00 1.17D+00 1.28D+00 CP: 8.72D-01 E= -3665.91682621659 Delta-E= -0.000000002887 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91682621659 IErMin=11 ErrMin= 1.63D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-04-0.142D-02 0.220D-03-0.427D-03 0.665D-02 0.165D-01 Coeff-Com: 0.469D-02-0.400D-01-0.695D-01-0.126D-01 0.160D+00 0.936D+00 Coeff: 0.286D-04-0.142D-02 0.220D-03-0.427D-03 0.665D-02 0.165D-01 Coeff: 0.469D-02-0.400D-01-0.695D-01-0.126D-01 0.160D+00 0.936D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.46D-05 DE=-2.89D-09 OVMax= 1.57D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.49D-08 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.10D+00 CP: 1.25D+00 2.13D+00 2.07D+00 1.20D+00 1.36D+00 CP: 1.03D+00 1.11D+00 E= -3665.91682621705 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.91682621705 IErMin=13 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.654D-03 0.209D-03-0.641D-03 0.217D-02 0.683D-02 Coeff-Com: 0.542D-02-0.115D-01-0.302D-01-0.522D-01 0.154D-01 0.518D+00 Coeff-Com: 0.547D+00 Coeff: 0.200D-04-0.654D-03 0.209D-03-0.641D-03 0.217D-02 0.683D-02 Coeff: 0.542D-02-0.115D-01-0.302D-01-0.522D-01 0.154D-01 0.518D+00 Coeff: 0.547D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=2.42D-06 DE=-4.66D-10 OVMax= 5.23D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.10D+00 CP: 1.25D+00 2.14D+00 2.07D+00 1.20D+00 1.37D+00 CP: 1.04D+00 1.32D+00 6.29D-01 E= -3665.91682621717 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.91682621717 IErMin=14 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-05 0.144D-03 0.821D-04-0.343D-03-0.120D-02-0.227D-02 Coeff-Com: 0.160D-02 0.843D-02 0.941D-02-0.306D-01-0.505D-01-0.391D-01 Coeff-Com: 0.313D+00 0.791D+00 Coeff: 0.146D-05 0.144D-03 0.821D-04-0.343D-03-0.120D-02-0.227D-02 Coeff: 0.160D-02 0.843D-02 0.941D-02-0.306D-01-0.505D-01-0.391D-01 Coeff: 0.313D+00 0.791D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=1.81D-06 DE=-1.20D-10 OVMax= 4.22D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.10D+00 CP: 1.25D+00 2.14D+00 2.07D+00 1.20D+00 1.38D+00 CP: 1.06D+00 1.39D+00 8.82D-01 1.10D+00 E= -3665.91682621719 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.91682621719 IErMin=15 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-05 0.185D-03 0.360D-04-0.107D-03-0.898D-03-0.228D-02 Coeff-Com: -0.436D-03 0.574D-02 0.107D-01-0.532D-02-0.244D-01-0.109D+00 Coeff-Com: 0.412D-01 0.365D+00 0.720D+00 Coeff: -0.288D-05 0.185D-03 0.360D-04-0.107D-03-0.898D-03-0.228D-02 Coeff: -0.436D-03 0.574D-02 0.107D-01-0.532D-02-0.244D-01-0.109D+00 Coeff: 0.412D-01 0.365D+00 0.720D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=8.43D-07 DE=-1.46D-11 OVMax= 1.50D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.83D-09 CP: 1.00D+00 1.04D+00 3.46D-01 6.80D-01 1.10D+00 CP: 1.25D+00 2.14D+00 2.07D+00 1.20D+00 1.38D+00 CP: 1.07D+00 1.42D+00 9.58D-01 1.27D+00 1.09D+00 E= -3665.91682621721 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.91682621721 IErMin=16 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.534D-04 0.168D-04 0.699D-05-0.981D-04-0.460D-03 Coeff-Com: -0.758D-03 0.451D-03 0.321D-02 0.482D-02 0.186D-02-0.417D-01 Coeff-Com: -0.702D-01-0.397D-01 0.397D+00 0.745D+00 Coeff: -0.183D-05 0.534D-04 0.168D-04 0.699D-05-0.981D-04-0.460D-03 Coeff: -0.758D-03 0.451D-03 0.321D-02 0.482D-02 0.186D-02-0.417D-01 Coeff: -0.702D-01-0.397D-01 0.397D+00 0.745D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=5.85D-07 DE=-2.91D-11 OVMax= 9.48D-07 SCF Done: E(UB3LYP) = -3665.91682622 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.2665 S= 1.0863 = 0.000000000000E+00 KE= 3.658335917391D+03 PE=-1.262027755628D+04 EE= 3.334893653770D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2665, after 7.2979 Leave Link 502 at Wed Nov 1 10:55:33 2017, MaxMem= 16106127360 cpu: 1943.5 elap: 121.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 10:55:33 2017, MaxMem= 16106127360 cpu: 5.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 10:55:33 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 275.8 elap: 17.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-2.33609299D-07-6.01983665D-04 1.11578367D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000001779 0.000022828 0.000002904 2 16 -0.001469304 0.002798756 0.001351554 3 16 0.003344676 0.000155274 -0.000884315 4 16 -0.001160751 -0.003026951 0.001039919 5 6 -0.000323085 -0.000524383 -0.000348224 6 6 0.000125868 0.000268526 -0.000365266 7 6 -0.000627904 0.000314391 -0.000304488 8 6 -0.000126211 0.000267856 0.000366828 9 16 0.001159425 -0.003027630 -0.001042232 10 16 0.001468053 0.002798205 -0.001353812 11 6 0.000325186 -0.000524792 0.000349331 12 6 0.000628424 0.000316037 0.000306135 13 16 -0.003345574 0.000155416 0.000882666 14 1 0.000063113 -0.000121398 -0.000002165 15 1 -0.000063150 -0.000121384 0.000001705 16 1 -0.000125387 0.000136743 -0.000007693 17 1 -0.000073179 -0.000012286 0.000009793 18 1 0.000072919 -0.000012148 -0.000010017 19 1 0.000125102 0.000136940 0.000007376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345574 RMS 0.001135965 Leave Link 716 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276648 RMS 0.000971547 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97155D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-8.61D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0200D-01 Trust test= 1.74D+00 RLast= 1.34D-01 DXMaxT set to 4.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.00614 0.00616 0.00776 0.01755 Eigenvalues --- 0.01761 0.01980 0.01981 0.01990 0.02026 Eigenvalues --- 0.02157 0.02167 0.02177 0.04053 0.04936 Eigenvalues --- 0.04938 0.08129 0.08131 0.08976 0.08983 Eigenvalues --- 0.09001 0.09329 0.13331 0.13334 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16271 Eigenvalues --- 0.16272 0.16350 0.22320 0.22322 0.22371 Eigenvalues --- 0.22817 0.34002 0.34004 0.34269 0.34392 Eigenvalues --- 0.34417 0.35026 0.35028 0.35051 0.35055 Eigenvalues --- 0.35140 0.35401 0.37328 0.46354 0.46558 Eigenvalues --- 0.80040 RFO step: Lambda=-3.03350257D-03 EMin= 6.11375365D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11138952 RMS(Int)= 0.00541073 Iteration 2 RMS(Cart)= 0.00647685 RMS(Int)= 0.00202806 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00202805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202805 ITry= 1 IFail=0 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58309 -0.00035 -0.03041 -0.01749 -0.04903 4.53406 R2 4.58227 -0.00032 -0.02402 -0.01499 -0.04030 4.54197 R3 4.58140 -0.00025 -0.01545 -0.01159 -0.02818 4.55322 R4 4.58142 -0.00025 -0.01552 -0.01166 -0.02832 4.55309 R5 4.58310 -0.00035 -0.03047 -0.01755 -0.04915 4.53395 R6 4.58226 -0.00032 -0.02407 -0.01503 -0.04039 4.54186 R7 3.22104 -0.00017 -0.00698 -0.00328 -0.00932 3.21172 R8 3.22125 -0.00021 -0.01371 -0.00589 -0.01855 3.20271 R9 3.22059 -0.00008 -0.01794 -0.00623 -0.02325 3.19734 R10 2.59730 0.00024 -0.02766 -0.00758 -0.03352 2.56378 R11 2.05635 0.00011 0.01212 0.00479 0.01691 2.07326 R12 2.59730 0.00024 -0.02765 -0.00758 -0.03351 2.56379 R13 2.05653 0.00006 0.00132 0.00089 0.00221 2.05873 R14 2.59702 0.00034 -0.02203 -0.00525 -0.02533 2.57170 R15 2.05642 0.00009 0.00024 0.00077 0.00101 2.05743 R16 3.22060 -0.00008 -0.01801 -0.00626 -0.02335 3.19725 R17 2.05653 0.00006 0.00134 0.00089 0.00223 2.05876 R18 3.22105 -0.00017 -0.00704 -0.00331 -0.00941 3.21163 R19 2.05635 0.00011 0.01214 0.00479 0.01693 2.07329 R20 3.22126 -0.00021 -0.01378 -0.00592 -0.01866 3.20261 R21 2.05642 0.00009 0.00026 0.00078 0.00104 2.05746 A1 1.42699 0.00016 0.00674 0.00890 0.02188 1.44887 A2 1.42744 0.00012 0.00784 0.00877 0.02268 1.45012 A3 1.44259 0.00023 -0.00173 0.00363 0.00511 1.44770 A4 2.20866 -0.00224 -0.05492 -0.08622 -0.14234 2.06633 A5 2.52974 0.00224 0.05217 0.08365 0.13510 2.66484 A6 1.42689 0.00015 0.00903 0.00971 0.02496 1.45185 A7 2.20852 -0.00221 -0.05605 -0.08645 -0.14364 2.06488 A8 2.52976 0.00224 0.05215 0.08364 0.13507 2.66483 A9 1.44316 0.00019 -0.00072 0.00326 0.00617 1.44934 A10 2.53012 0.00221 0.05008 0.08269 0.13202 2.66214 A11 1.44259 0.00023 -0.00173 0.00363 0.00510 1.44769 A12 2.20851 -0.00221 -0.05605 -0.08645 -0.14363 2.06488 A13 1.42741 0.00012 0.00783 0.00878 0.02269 1.45009 A14 1.42688 0.00015 0.00901 0.00971 0.02493 1.45182 A15 1.42699 0.00016 0.00670 0.00889 0.02184 1.44883 A16 1.85392 -0.00014 -0.00121 -0.00317 -0.00728 1.84664 A17 1.85356 -0.00012 0.00013 -0.00224 -0.00544 1.84812 A18 1.85442 -0.00018 0.00151 -0.00271 -0.00415 1.85027 A19 2.13660 0.00007 0.00512 0.00233 0.00856 2.14516 A20 2.03758 0.00010 0.01054 0.00451 0.01443 2.05201 A21 2.10897 -0.00017 -0.01547 -0.00688 -0.02296 2.08601 A22 2.13669 0.00005 -0.00270 -0.00020 -0.00178 2.13491 A23 2.03866 -0.00002 0.00237 0.00038 0.00215 2.04080 A24 2.10780 -0.00002 0.00045 -0.00018 -0.00033 2.10747 A25 2.13699 0.00003 0.00093 0.00045 0.00258 2.13958 A26 2.03782 0.00007 0.00525 0.00253 0.00706 2.04487 A27 2.10835 -0.00009 -0.00587 -0.00305 -0.00964 2.09871 A28 2.13669 0.00005 -0.00272 -0.00020 -0.00181 2.13488 A29 2.10780 -0.00002 0.00048 -0.00018 -0.00030 2.10750 A30 2.03866 -0.00002 0.00237 0.00038 0.00215 2.04081 A31 1.85442 -0.00018 0.00156 -0.00269 -0.00408 1.85034 A32 1.85391 -0.00014 -0.00116 -0.00314 -0.00720 1.84672 A33 2.13660 0.00007 0.00510 0.00232 0.00852 2.14512 A34 2.10898 -0.00017 -0.01544 -0.00688 -0.02293 2.08604 A35 2.03758 0.00010 0.01054 0.00451 0.01444 2.05202 A36 2.13699 0.00003 0.00090 0.00044 0.00255 2.13954 A37 2.10835 -0.00009 -0.00583 -0.00305 -0.00960 2.09875 A38 2.03782 0.00007 0.00525 0.00253 0.00706 2.04488 A39 1.85356 -0.00012 0.00017 -0.00221 -0.00537 1.84819 D1 -2.23883 0.00228 0.05462 0.09577 0.15173 -2.08710 D2 2.59940 0.00215 0.04729 0.08813 0.13165 2.73105 D3 0.00739 -0.00015 -0.00571 0.00154 -0.00404 0.00334 D4 1.29970 0.00096 0.02274 0.04565 0.06819 1.36789 D5 -1.11284 0.00103 0.02184 0.04649 0.06920 -1.04364 D6 2.59858 0.00218 0.04746 0.08986 0.13341 2.73199 D7 -2.23901 0.00226 0.05341 0.09641 0.15091 -2.08810 D8 1.29920 0.00097 0.02339 0.04713 0.07000 1.36920 D9 -1.11431 0.00108 0.02222 0.04901 0.07241 -1.04190 D10 0.00706 -0.00015 -0.00788 0.00210 -0.00569 0.00137 D11 -2.23885 0.00228 0.05346 0.09371 0.14844 -2.09041 D12 2.59926 0.00215 0.04878 0.08700 0.13183 2.73109 D13 -1.11354 0.00106 0.02209 0.04566 0.06876 -1.04479 D14 0.00738 -0.00017 -0.00599 -0.00021 -0.00613 0.00126 D15 1.29921 0.00099 0.02141 0.04415 0.06547 1.36468 D16 0.00769 -0.00017 -0.00592 -0.00026 -0.00611 0.00159 D17 1.29952 0.00099 0.02152 0.04412 0.06554 1.36506 D18 -1.11330 0.00106 0.02214 0.04562 0.06876 -1.04455 D19 -2.23855 0.00228 0.05352 0.09367 0.14847 -2.09009 D20 2.59955 0.00215 0.04887 0.08697 0.13189 2.73145 D21 1.30005 0.00096 0.02281 0.04559 0.06820 1.36825 D22 -1.11253 0.00103 0.02184 0.04642 0.06912 -1.04341 D23 0.00770 -0.00015 -0.00565 0.00150 -0.00402 0.00367 D24 2.59972 0.00215 0.04736 0.08808 0.13168 2.73140 D25 -2.23851 0.00228 0.05466 0.09571 0.15172 -2.08678 D26 -1.11403 0.00108 0.02220 0.04899 0.07236 -1.04166 D27 0.00736 -0.00015 -0.00786 0.00209 -0.00566 0.00170 D28 1.29952 0.00097 0.02345 0.04714 0.07006 1.36957 D29 -2.23872 0.00226 0.05344 0.09641 0.15094 -2.08779 D30 2.59890 0.00218 0.04749 0.08985 0.13343 2.73233 D31 -0.02784 0.00059 0.02114 -0.00327 0.01778 -0.01006 D32 3.12223 0.00008 0.00411 0.00286 0.00678 3.12901 D33 -0.02662 0.00057 0.02907 -0.00780 0.02105 -0.00558 D34 3.12291 0.00007 0.00368 0.00183 0.00534 3.12825 D35 -0.02785 0.00060 0.02163 -0.00166 0.01971 -0.00813 D36 3.12320 0.00006 0.01014 -0.00142 0.00861 3.13181 D37 0.03997 -0.00085 -0.03055 0.00354 -0.02674 0.01323 D38 -3.11151 -0.00028 -0.01862 0.00333 -0.01520 -3.12671 D39 -3.11044 -0.00031 -0.01257 -0.00278 -0.01535 -3.12579 D40 0.02126 0.00026 -0.00064 -0.00299 -0.00381 0.01745 D41 0.03997 -0.00085 -0.03055 0.00355 -0.02674 0.01323 D42 -3.11052 -0.00031 -0.01259 -0.00275 -0.01534 -3.12586 D43 -3.11144 -0.00028 -0.01860 0.00331 -0.01521 -3.12665 D44 0.02126 0.00026 -0.00064 -0.00299 -0.00382 0.01744 D45 0.03824 -0.00082 -0.04156 0.01118 -0.03004 0.00820 D46 -3.11169 -0.00029 -0.01503 0.00120 -0.01378 -3.12546 D47 -3.11161 -0.00029 -0.01503 0.00119 -0.01378 -3.12539 D48 0.02165 0.00024 0.01150 -0.00879 0.00248 0.02413 D49 -0.02812 0.00060 0.02157 -0.00161 0.01969 -0.00842 D50 3.12299 0.00006 0.01010 -0.00141 0.00859 3.13158 D51 -0.02812 0.00059 0.02109 -0.00323 0.01776 -0.01035 D52 3.12203 0.00007 0.00407 0.00287 0.00676 3.12879 D53 -0.02689 0.00057 0.02905 -0.00780 0.02102 -0.00587 D54 3.12271 0.00007 0.00366 0.00183 0.00531 3.12802 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.331638 0.001800 NO RMS Displacement 0.111259 0.001200 NO Predicted change in Energy=-4.858025D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289955 26.029636 -4.496610 2 16 0 20.853613 27.258322 -6.478875 3 16 0 19.968874 24.230076 -6.057166 4 16 0 18.037727 26.601846 -5.133428 5 6 0 22.456936 27.778320 -6.260938 6 6 0 17.405357 27.505825 -3.850596 7 6 0 20.150539 22.802141 -5.162548 8 6 0 23.174553 27.505956 -5.142248 9 16 0 22.542167 26.601592 -3.859756 10 16 0 19.726467 27.258328 -2.514375 11 6 0 18.123063 27.778080 -2.731931 12 6 0 20.429617 22.802171 -3.830588 13 16 0 20.610862 24.230138 -2.936034 14 1 0 20.027066 21.861671 -5.696999 15 1 0 20.553298 21.861735 -3.296093 16 1 0 17.662245 28.356285 -1.921356 17 1 0 16.383782 27.868465 -3.958968 18 1 0 24.196081 27.868707 -5.033664 19 1 0 22.917791 28.356731 -7.071329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.399324 0.000000 3 S 2.403506 3.182904 0.000000 4 S 2.409458 3.189107 3.194982 0.000000 5 C 3.296446 1.699570 4.338434 4.710072 0.000000 6 C 3.304144 4.342761 4.708619 1.691959 5.603788 7 C 3.298429 4.699424 1.694799 4.347710 5.593593 8 C 3.304130 2.689732 4.673847 5.215791 1.356696 9 S 2.409394 3.184697 4.132134 4.681049 2.675375 10 S 2.399262 4.121616 4.666951 3.184690 4.665039 11 C 3.296448 4.665366 5.201205 2.675443 5.588948 12 C 3.298428 5.201008 2.684930 4.675047 5.897346 13 S 2.403451 4.666964 3.186473 4.132138 5.201209 14 H 4.345340 5.515284 2.396341 5.171493 6.420984 15 H 4.345341 6.272435 3.684306 5.672085 6.886227 16 H 4.353170 5.671096 6.281008 3.679192 6.492694 17 H 4.350693 5.167358 5.522064 2.391487 6.495412 18 H 4.350681 3.692329 5.670667 6.288101 2.130493 19 H 4.353168 2.412122 5.172419 5.536254 1.097123 6 7 8 9 10 6 C 0.000000 7 C 5.601954 0.000000 8 C 5.912020 5.592044 0.000000 9 S 5.215797 4.674717 1.691914 0.000000 10 S 2.689664 5.200987 4.342388 3.188969 0.000000 11 C 1.356700 5.897333 5.603680 4.710053 1.699523 12 C 5.592040 1.360883 5.601851 4.347335 4.699380 13 S 4.673522 2.684853 4.708597 3.194839 3.182748 14 H 6.491458 1.088746 6.486323 5.671688 6.272429 15 H 6.486351 2.128434 6.491263 5.171031 5.515247 16 H 2.123969 6.895321 6.440710 5.536243 2.412093 17 H 1.089435 6.426873 6.902618 6.288125 3.692243 18 H 6.902554 6.484837 1.089448 2.391458 5.166897 19 H 6.440814 6.492657 2.123934 3.679104 5.670703 11 12 13 14 15 11 C 0.000000 12 C 5.593471 0.000000 13 S 4.338052 1.694747 0.000000 14 H 6.886273 2.128398 3.684207 0.000000 15 H 6.420861 1.088761 2.396307 2.457900 0.000000 16 H 1.097135 6.492434 5.171943 7.875777 7.240667 17 H 2.130466 6.484797 5.670275 7.237116 7.342007 18 H 6.495209 6.426775 5.522050 7.342015 7.236900 19 H 6.492660 6.895401 6.281032 7.240917 7.875798 16 17 18 19 16 H 0.000000 17 H 2.454445 0.000000 18 H 7.253634 7.885872 0.000000 19 H 7.358192 7.253858 2.454440 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4038541 0.4029884 0.3349966 Leave Link 202 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1976.1956663743 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 8.94D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 10:55:51 2017, MaxMem= 16106127360 cpu: 8.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 10:55:52 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= 0.008990 0.000482 0.040700 Rot= 1.000000 -0.000001 -0.000533 0.000000 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2674 S= 1.0866 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.97100152149 Leave Link 401 at Wed Nov 1 10:55:54 2017, MaxMem= 16106127360 cpu: 38.5 elap: 2.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.87703995311 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.87703995311 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=7.13D-03 MaxDP=9.21D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 7.08D-03 CP: 9.71D-01 E= -3662.41363475824 Delta-E= 3.463405194864 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.56D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3665.87703995311 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.56D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D+01 BMatP= 1.16D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.819D-02 Coeff: 0.992D+00 0.819D-02 Gap= 0.112 Goal= None Shift= 0.000 Gap= -0.044 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=2.02D-01 DE= 3.46D+00 OVMax= 7.31D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-03 CP: 1.00D+00 6.04D-02 E= -3665.90628241778 Delta-E= -3.492647659532 Rises=F Damp=F DIIS: error= 1.51D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3665.90628241778 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.56D-02 BMatP= 1.16D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00 0.548D-01 0.774D+00 Coeff: 0.171D+00 0.548D-01 0.774D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=1.15D-01 DE=-3.49D+00 OVMax= 2.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.90D-04 CP: 1.01D+00 2.65D-02 9.23D-01 E= -3665.91959661996 Delta-E= -0.013314202182 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.91959661996 IErMin= 4 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-02 BMatP= 9.56D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01 0.282D-01 0.535D-01 0.890D+00 Coeff: 0.288D-01 0.282D-01 0.535D-01 0.890D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=8.31D-02 DE=-1.33D-02 OVMax= 2.38D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.51D-04 CP: 1.01D+00 4.96D-02 1.02D+00 3.89D-01 E= -3665.91705308852 Delta-E= 0.002543531438 Rises=F Damp=F DIIS: error= 7.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3665.91959661996 IErMin= 4 ErrMin= 5.41D-03 ErrMax= 7.66D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-02 BMatP= 1.62D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01 0.774D-02-0.499D+00 0.825D+00 0.647D+00 Coeff: 0.192D-01 0.774D-02-0.499D+00 0.825D+00 0.647D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=5.81D-02 DE= 2.54D-03 OVMax= 1.57D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-04 CP: 1.01D+00 4.21D-02 9.82D-01 7.63D-01 4.77D-01 E= -3665.92235322559 Delta-E= -0.005300137069 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.92235322559 IErMin= 6 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.04D-03 BMatP= 1.62D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01 0.214D-02-0.409D+00 0.390D+00 0.390D+00 0.611D+00 Coeff: 0.156D-01 0.214D-02-0.409D+00 0.390D+00 0.390D+00 0.611D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=2.11D-02 DE=-5.30D-03 OVMax= 6.77D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.01D+00 3.95D-02 9.38D-01 9.18D-01 5.21D-01 CP: 4.65D-01 E= -3665.92327475070 Delta-E= -0.000921525108 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.92327475070 IErMin= 7 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-05 BMatP= 4.04D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-02 0.639D-03-0.106D+00 0.652D-01 0.710D-01 0.221D+00 Coeff-Com: 0.743D+00 Coeff: 0.451D-02 0.639D-03-0.106D+00 0.652D-01 0.710D-01 0.221D+00 Coeff: 0.743D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=3.78D-03 DE=-9.22D-04 OVMax= 3.41D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.12D-05 CP: 1.01D+00 4.03D-02 9.41D-01 8.83D-01 5.09D-01 CP: 5.20D-01 9.26D-01 E= -3665.92328190570 Delta-E= -0.000007154998 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.92328190570 IErMin= 7 ErrMin= 3.64D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-04 BMatP= 8.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02 0.209D-03 0.103D-02-0.439D-01-0.409D-01 0.114D-01 Coeff-Com: 0.281D+00 0.789D+00 Coeff: 0.120D-02 0.209D-03 0.103D-02-0.439D-01-0.409D-01 0.114D-01 Coeff: 0.281D+00 0.789D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=1.56D-03 DE=-7.15D-06 OVMax= 1.91D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.01D+00 4.05D-02 9.41D-01 8.75D-01 5.06D-01 CP: 5.39D-01 1.05D+00 1.12D+00 E= -3665.92330391190 Delta-E= -0.000022006208 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.92330391190 IErMin= 9 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.82D-05 BMatP= 8.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03 0.444D-04 0.201D-01-0.502D-01-0.485D-01-0.433D-01 Coeff-Com: -0.139D-01 0.462D+00 0.674D+00 Coeff: 0.183D-03 0.444D-04 0.201D-01-0.502D-01-0.485D-01-0.433D-01 Coeff: -0.139D-01 0.462D+00 0.674D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.82D-03 DE=-2.20D-05 OVMax= 1.41D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.01D+00 4.02D-02 9.39D-01 8.78D-01 5.03D-01 CP: 5.48D-01 1.14D+00 1.23D+00 1.22D+00 E= -3665.92331261448 Delta-E= -0.000008702576 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.92331261448 IErMin=10 ErrMin= 7.79D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.421D-04-0.556D-03 0.724D-04-0.184D-03-0.867D-02 Coeff-Com: -0.770D-01-0.137D+00 0.237D+00 0.986D+00 Coeff: -0.285D-04 0.421D-04-0.556D-03 0.724D-04-0.184D-03-0.867D-02 Coeff: -0.770D-01-0.137D+00 0.237D+00 0.986D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.45D-04 DE=-8.70D-06 OVMax= 9.44D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 1.01D+00 3.99D-02 9.38D-01 8.77D-01 5.03D-01 CP: 5.57D-01 1.16D+00 1.34D+00 1.64D+00 1.17D+00 E= -3665.92331377816 Delta-E= -0.000001163677 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.92331377816 IErMin=11 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05 0.301D-04-0.341D-02 0.571D-02 0.579D-02 0.484D-03 Coeff-Com: -0.441D-01-0.141D+00 0.472D-01 0.572D+00 0.557D+00 Coeff: 0.461D-05 0.301D-04-0.341D-02 0.571D-02 0.579D-02 0.484D-03 Coeff: -0.441D-01-0.141D+00 0.472D-01 0.572D+00 0.557D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=3.67D-04 DE=-1.16D-06 OVMax= 2.82D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.01D+00 3.98D-02 9.38D-01 8.76D-01 5.05D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.73D+00 1.37D+00 CP: 7.44D-01 E= -3665.92331395786 Delta-E= -0.000000179702 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.92331395786 IErMin=12 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-07 BMatP= 7.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04 0.137D-04-0.268D-02 0.348D-02 0.383D-02 0.286D-02 Coeff-Com: -0.101D-01-0.639D-01-0.374D-01 0.119D+00 0.367D+00 0.617D+00 Coeff: 0.472D-04 0.137D-04-0.268D-02 0.348D-02 0.383D-02 0.286D-02 Coeff: -0.101D-01-0.639D-01-0.374D-01 0.119D+00 0.367D+00 0.617D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.87D-04 DE=-1.80D-07 OVMax= 1.36D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.01D+00 3.97D-02 9.39D-01 8.76D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.37D+00 1.80D+00 1.44D+00 CP: 9.51D-01 6.45D-01 E= -3665.92331403554 Delta-E= -0.000000077679 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.92331403554 IErMin=13 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-07 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-04 0.454D-05-0.149D-02 0.111D-02 0.133D-02 0.243D-02 Coeff-Com: 0.487D-02-0.132D-01-0.431D-01-0.559D-01 0.119D+00 0.440D+00 Coeff-Com: 0.545D+00 Coeff: 0.543D-04 0.454D-05-0.149D-02 0.111D-02 0.133D-02 0.243D-02 Coeff: 0.487D-02-0.132D-01-0.431D-01-0.559D-01 0.119D+00 0.440D+00 Coeff: 0.545D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.51D-04 DE=-7.77D-08 OVMax= 7.35D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.20D-07 CP: 1.01D+00 3.96D-02 9.39D-01 8.76D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.37D+00 1.83D+00 1.46D+00 CP: 1.00D+00 9.39D-01 6.80D-01 E= -3665.92331406306 Delta-E= -0.000000027524 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.92331406306 IErMin=14 ErrMin= 6.59D-06 ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.158D-05-0.643D-04-0.786D-03-0.915D-03 0.839D-03 Coeff-Com: 0.102D-01 0.205D-01-0.146D-01-0.888D-01-0.103D+00-0.189D-01 Coeff-Com: 0.422D+00 0.774D+00 Coeff: 0.317D-04-0.158D-05-0.643D-04-0.786D-03-0.915D-03 0.839D-03 Coeff: 0.102D-01 0.205D-01-0.146D-01-0.888D-01-0.103D+00-0.189D-01 Coeff: 0.422D+00 0.774D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=1.13D-04 DE=-2.75D-08 OVMax= 6.13D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.58D-01 1.16D+00 1.37D+00 1.83D+00 1.48D+00 CP: 1.07D+00 1.07D+00 1.16D+00 9.42D-01 E= -3665.92331407457 Delta-E= -0.000000011508 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.92331407457 IErMin=15 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-05-0.428D-06 0.385D-03-0.356D-03-0.566D-03-0.248D-03 Coeff-Com: 0.267D-02 0.853D-02 0.759D-02-0.112D-02-0.557D-01-0.127D+00 Coeff-Com: -0.248D-01 0.247D+00 0.944D+00 Coeff: -0.281D-05-0.428D-06 0.385D-03-0.356D-03-0.566D-03-0.248D-03 Coeff: 0.267D-02 0.853D-02 0.759D-02-0.112D-02-0.557D-01-0.127D+00 Coeff: -0.248D-01 0.247D+00 0.944D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=3.42D-05 DE=-1.15D-08 OVMax= 5.78D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.82D+00 1.48D+00 CP: 1.08D+00 1.09D+00 1.32D+00 1.32D+00 9.96D-01 E= -3665.92331407725 Delta-E= -0.000000002686 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.92331407725 IErMin=16 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-09 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-05 0.765D-07 0.302D-03-0.772D-04-0.227D-03-0.289D-03 Coeff-Com: 0.703D-04 0.261D-02 0.714D-02 0.111D-01-0.203D-01-0.755D-01 Coeff-Com: -0.748D-01 0.399D-01 0.572D+00 0.538D+00 Coeff: -0.841D-05 0.765D-07 0.302D-03-0.772D-04-0.227D-03-0.289D-03 Coeff: 0.703D-04 0.261D-02 0.714D-02 0.111D-01-0.203D-01-0.755D-01 Coeff: -0.748D-01 0.399D-01 0.572D+00 0.538D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.67D-05 DE=-2.69D-09 OVMax= 2.10D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.82D+00 1.47D+00 CP: 1.08D+00 1.12D+00 1.35D+00 1.34D+00 1.33D+00 CP: 6.37D-01 E= -3665.92331407796 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.92331407796 IErMin=17 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-05 0.163D-06 0.499D-04 0.799D-04 0.361D-04-0.345D-04 Coeff-Com: -0.826D-03-0.626D-03 0.108D-02 0.216D-02 0.295D-02 0.224D-02 Coeff-Com: -0.155D-01-0.405D-01-0.462D-01 0.243D+00 0.852D+00 Coeff: -0.413D-05 0.163D-06 0.499D-04 0.799D-04 0.361D-04-0.345D-04 Coeff: -0.826D-03-0.626D-03 0.108D-02 0.216D-02 0.295D-02 0.224D-02 Coeff: -0.155D-01-0.405D-01-0.462D-01 0.243D+00 0.852D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.68D-05 DE=-7.06D-10 OVMax= 9.65D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.81D+00 1.47D+00 CP: 1.08D+00 1.12D+00 1.38D+00 1.38D+00 1.37D+00 CP: 8.28D-01 1.17D+00 E= -3665.92331407825 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.92331407825 IErMin=18 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.36D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-06 0.324D-07-0.539D-04 0.699D-04 0.700D-04 0.571D-04 Coeff-Com: -0.619D-03-0.107D-02-0.536D-03 0.149D-03 0.546D-02 0.145D-01 Coeff-Com: 0.454D-02-0.310D-01-0.140D+00 0.145D-01 0.452D+00 0.682D+00 Coeff: -0.205D-06 0.324D-07-0.539D-04 0.699D-04 0.700D-04 0.571D-04 Coeff: -0.619D-03-0.107D-02-0.536D-03 0.149D-03 0.546D-02 0.145D-01 Coeff: 0.454D-02-0.310D-01-0.140D+00 0.145D-01 0.452D+00 0.682D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=4.18D-06 DE=-2.94D-10 OVMax= 3.93D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.81D+00 1.47D+00 CP: 1.08D+00 1.12D+00 1.39D+00 1.40D+00 1.39D+00 CP: 9.05D-01 1.37D+00 8.53D-01 E= -3665.92331407817 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3665.92331407825 IErMin=19 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 7.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-06-0.198D-07-0.455D-04 0.326D-04 0.384D-04 0.425D-04 Coeff-Com: -0.251D-03-0.620D-03-0.375D-03 0.423D-03 0.288D-02 0.699D-02 Coeff-Com: 0.301D-02-0.120D-01-0.638D-01-0.313D-01 0.988D-01 0.358D+00 Coeff-Com: 0.638D+00 Coeff: 0.714D-06-0.198D-07-0.455D-04 0.326D-04 0.384D-04 0.425D-04 Coeff: -0.251D-03-0.620D-03-0.375D-03 0.423D-03 0.288D-02 0.699D-02 Coeff: 0.301D-02-0.120D-01-0.638D-01-0.313D-01 0.988D-01 0.358D+00 Coeff: 0.638D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=7.07D-07 DE= 8.00D-11 OVMax= 1.48D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.01D+00 3.96D-02 9.38D-01 8.77D-01 5.07D-01 CP: 5.57D-01 1.16D+00 1.36D+00 1.81D+00 1.47D+00 CP: 1.08D+00 1.13D+00 1.39D+00 1.40D+00 1.42D+00 CP: 9.08D-01 1.44D+00 9.34D-01 8.18D-01 E= -3665.92331407820 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.92331407825 IErMin=20 ErrMin= 5.41D-08 ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-06 0.177D-08 0.600D-05-0.509D-05-0.554D-05-0.370D-05 Coeff-Com: 0.137D-03 0.141D-03-0.304D-04-0.480D-04-0.587D-03-0.192D-02 Coeff-Com: -0.637D-03 0.546D-02 0.271D-01-0.505D-02-0.103D+00-0.155D+00 Coeff-Com: 0.648D-01 0.117D+01 Coeff: 0.165D-06 0.177D-08 0.600D-05-0.509D-05-0.554D-05-0.370D-05 Coeff: 0.137D-03 0.141D-03-0.304D-04-0.480D-04-0.587D-03-0.192D-02 Coeff: -0.637D-03 0.546D-02 0.271D-01-0.505D-02-0.103D+00-0.155D+00 Coeff: 0.648D-01 0.117D+01 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.88D-07 DE=-2.64D-11 OVMax= 1.08D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.92331407826 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.92331407826 IErMin=20 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-08 0.227D-05-0.961D-06-0.755D-06-0.218D-05 0.287D-04 Coeff-Com: 0.297D-04-0.209D-05-0.886D-05-0.588D-04-0.326D-03-0.379D-03 Coeff-Com: 0.574D-03 0.557D-02 0.176D-02-0.118D-01-0.331D-01-0.411D-01 Coeff-Com: 0.695D-01 0.101D+01 Coeff: -0.392D-08 0.227D-05-0.961D-06-0.755D-06-0.218D-05 0.287D-04 Coeff: 0.297D-04-0.209D-05-0.886D-05-0.588D-04-0.326D-03-0.379D-03 Coeff: 0.574D-03 0.557D-02 0.176D-02-0.118D-01-0.331D-01-0.411D-01 Coeff: 0.695D-01 0.101D+01 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=2.85D-07 DE=-6.37D-11 OVMax= 2.80D-07 SCF Done: E(UB3LYP) = -3665.92331408 A.U. after 21 cycles NFock= 21 Conv=0.29D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 2.2809 S= 1.0909 = 0.000000000000E+00 KE= 3.658612175539D+03 PE=-1.265071835349D+04 EE= 3.349987197497D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2809, after 7.2410 Leave Link 502 at Wed Nov 1 10:58:21 2017, MaxMem= 16106127360 cpu: 2342.8 elap: 146.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 10:58:21 2017, MaxMem= 16106127360 cpu: 5.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 10:58:21 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 10:58:39 2017, MaxMem= 16106127360 cpu: 283.2 elap: 17.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 9.52725126D-05-6.95581218D-03 2.19614237D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000004172 0.000252541 -0.000006806 2 16 -0.005219748 0.004956333 -0.000901148 3 16 0.004119492 0.004186974 -0.006832466 4 16 -0.000321062 -0.009562492 -0.006329356 5 6 -0.001318555 0.007146523 -0.020178607 6 6 -0.010918988 0.001035430 -0.011234362 7 6 -0.004757840 -0.005172970 -0.010785649 8 6 0.010925247 0.001044720 0.011222404 9 16 0.000317586 -0.009578840 0.006355115 10 16 0.005247488 0.004952455 0.000914305 11 6 0.001300397 0.007146374 0.020169666 12 6 0.004755766 -0.005188741 0.010771645 13 16 -0.004114812 0.004209652 0.006857707 14 1 -0.000223585 0.000375389 -0.000661629 15 1 0.000221518 0.000382493 0.000652661 16 1 0.004056761 -0.003129937 -0.002677102 17 1 0.000583796 0.000036409 -0.000060898 18 1 -0.000592897 0.000034516 0.000056502 19 1 -0.004056392 -0.003126831 0.002668018 ------------------------------------------------------------------- Cartesian Forces: Max 0.020178607 RMS 0.006413777 Leave Link 716 at Wed Nov 1 10:58:39 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018717039 RMS 0.003691273 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36913D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.49D-03 DEPred=-4.86D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 6.7608D-01 1.9907D+00 Trust test= 1.34D+00 RLast= 6.64D-01 DXMaxT set to 6.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00610 0.00614 0.00615 0.01742 Eigenvalues --- 0.01746 0.01977 0.01978 0.01986 0.02043 Eigenvalues --- 0.02153 0.02158 0.02172 0.03132 0.03722 Eigenvalues --- 0.03755 0.08484 0.08492 0.08981 0.08991 Eigenvalues --- 0.09010 0.09648 0.13926 0.13928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16389 Eigenvalues --- 0.16400 0.16504 0.22305 0.22322 0.22324 Eigenvalues --- 0.22733 0.33991 0.33992 0.34264 0.34381 Eigenvalues --- 0.34406 0.35028 0.35030 0.35050 0.35055 Eigenvalues --- 0.35171 0.35401 0.38013 0.46337 0.46556 Eigenvalues --- 2.24630 RFO step: Lambda=-3.43946073D-03 EMin= 8.97225744D-04 Quartic linear search produced a step of 1.00314. Iteration 1 RMS(Cart)= 0.16324358 RMS(Int)= 0.01835815 Iteration 2 RMS(Cart)= 0.02557399 RMS(Int)= 0.00731346 Iteration 3 RMS(Cart)= 0.00046840 RMS(Int)= 0.00730783 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00730783 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00730783 ITry= 1 IFail=0 DXMaxC= 5.58D-01 DCOld= 1.00D+10 DXMaxT= 6.76D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53406 0.00339 -0.04918 -0.01312 -0.06627 4.46779 R2 4.54197 0.00253 -0.04043 -0.01171 -0.05661 4.48536 R3 4.55322 0.00172 -0.02827 -0.01060 -0.04289 4.51033 R4 4.55309 0.00172 -0.02841 -0.01065 -0.04308 4.51001 R5 4.53395 0.00340 -0.04930 -0.01316 -0.06643 4.46752 R6 4.54186 0.00253 -0.04052 -0.01173 -0.05674 4.48513 R7 3.21172 0.00233 -0.00934 -0.00189 -0.00791 3.20381 R8 3.20271 0.00551 -0.01860 -0.00354 -0.01847 3.18423 R9 3.19734 0.00763 -0.02333 -0.00352 -0.02362 3.17372 R10 2.56378 0.01872 -0.03362 -0.00255 -0.03027 2.53351 R11 2.07326 -0.00532 0.01696 0.00432 0.02128 2.09455 R12 2.56379 0.01871 -0.03362 -0.00255 -0.03027 2.53352 R13 2.05873 -0.00053 0.00221 0.00063 0.00284 2.06157 R14 2.57170 0.01495 -0.02541 -0.00157 -0.02038 2.55132 R15 2.05743 0.00003 0.00101 0.00048 0.00149 2.05892 R16 3.19725 0.00767 -0.02342 -0.00354 -0.02373 3.17353 R17 2.05876 -0.00054 0.00224 0.00063 0.00287 2.06163 R18 3.21163 0.00236 -0.00944 -0.00192 -0.00804 3.20359 R19 2.07329 -0.00533 0.01699 0.00433 0.02131 2.09460 R20 3.20261 0.00555 -0.01871 -0.00356 -0.01861 3.18400 R21 2.05746 0.00002 0.00104 0.00049 0.00153 2.05899 A1 1.44887 -0.00149 0.02195 0.01741 0.06024 1.50911 A2 1.45012 -0.00183 0.02275 0.01673 0.05995 1.51007 A3 1.44770 0.00358 0.00512 0.00856 0.02496 1.47265 A4 2.06633 -0.00240 -0.14278 -0.09547 -0.24344 1.82289 A5 2.66484 0.00427 0.13552 0.09028 0.22337 2.88821 A6 1.45185 -0.00181 0.02504 0.01775 0.06311 1.51496 A7 2.06488 -0.00221 -0.14409 -0.09546 -0.24404 1.82084 A8 2.66483 0.00427 0.13549 0.09027 0.22333 2.88816 A9 1.44934 0.00311 0.00619 0.00792 0.02677 1.47611 A10 2.66214 0.00448 0.13244 0.08961 0.21969 2.88183 A11 1.44769 0.00358 0.00512 0.00855 0.02494 1.47263 A12 2.06488 -0.00221 -0.14408 -0.09545 -0.24403 1.82085 A13 1.45009 -0.00183 0.02276 0.01674 0.05998 1.51008 A14 1.45182 -0.00181 0.02501 0.01775 0.06310 1.51492 A15 1.44883 -0.00148 0.02191 0.01740 0.06021 1.50904 A16 1.84664 0.00075 -0.00730 -0.00801 -0.02530 1.82134 A17 1.84812 -0.00025 -0.00546 -0.00706 -0.02376 1.82436 A18 1.85027 -0.00115 -0.00416 -0.00748 -0.02167 1.82860 A19 2.14516 -0.00260 0.00859 0.00441 0.01682 2.16199 A20 2.05201 -0.00101 0.01448 0.00279 0.01515 2.06716 A21 2.08601 0.00361 -0.02304 -0.00725 -0.03237 2.05364 A22 2.13491 -0.00057 -0.00179 0.00272 0.00479 2.13970 A23 2.04080 0.00028 0.00215 -0.00017 -0.00011 2.04070 A24 2.10747 0.00029 -0.00033 -0.00258 -0.00498 2.10249 A25 2.13958 -0.00130 0.00259 0.00316 0.01000 2.14958 A26 2.04487 -0.00016 0.00708 0.00146 0.00611 2.05098 A27 2.09871 0.00146 -0.00967 -0.00475 -0.01680 2.08190 A28 2.13488 -0.00056 -0.00182 0.00272 0.00476 2.13963 A29 2.10750 0.00028 -0.00030 -0.00257 -0.00495 2.10255 A30 2.04081 0.00027 0.00215 -0.00016 -0.00011 2.04070 A31 1.85034 -0.00116 -0.00409 -0.00746 -0.02159 1.82874 A32 1.84672 0.00073 -0.00722 -0.00799 -0.02519 1.82152 A33 2.14512 -0.00259 0.00855 0.00441 0.01678 2.16190 A34 2.08604 0.00360 -0.02300 -0.00724 -0.03234 2.05371 A35 2.05202 -0.00101 0.01448 0.00280 0.01516 2.06718 A36 2.13954 -0.00129 0.00255 0.00316 0.00996 2.14949 A37 2.09875 0.00145 -0.00963 -0.00475 -0.01677 2.08198 A38 2.04488 -0.00016 0.00708 0.00146 0.00612 2.05099 A39 1.84819 -0.00027 -0.00539 -0.00704 -0.02367 1.82452 D1 -2.08710 0.00271 0.15220 0.09879 0.25322 -1.83388 D2 2.73105 0.00418 0.13207 0.08454 0.19974 2.93079 D3 0.00334 -0.00001 -0.00406 -0.00502 -0.00838 -0.00503 D4 1.36789 0.00051 0.06841 0.04224 0.10943 1.47732 D5 -1.04364 0.00169 0.06941 0.04442 0.11642 -0.92722 D6 2.73199 0.00401 0.13383 0.08554 0.20144 2.93343 D7 -2.08810 0.00252 0.15138 0.09867 0.25167 -1.83644 D8 1.36920 0.00018 0.07022 0.04277 0.11079 1.48000 D9 -1.04190 0.00196 0.07264 0.04752 0.12358 -0.91832 D10 0.00137 -0.00002 -0.00570 -0.00486 -0.00992 -0.00855 D11 -2.09041 0.00273 0.14891 0.10000 0.25157 -1.83884 D12 2.73109 0.00384 0.13224 0.08609 0.20096 2.93204 D13 -1.04479 0.00189 0.06897 0.04737 0.11947 -0.92532 D14 0.00126 -0.00010 -0.00615 -0.00363 -0.00929 -0.00803 D15 1.36468 0.00076 0.06568 0.04439 0.10881 1.47349 D16 0.00159 -0.00011 -0.00613 -0.00368 -0.00932 -0.00773 D17 1.36506 0.00076 0.06575 0.04434 0.10881 1.47387 D18 -1.04455 0.00189 0.06897 0.04733 0.11943 -0.92512 D19 -2.09009 0.00273 0.14893 0.09995 0.25156 -1.83853 D20 2.73145 0.00384 0.13231 0.08605 0.20097 2.93242 D21 1.36825 0.00051 0.06841 0.04217 0.10936 1.47761 D22 -1.04341 0.00169 0.06934 0.04434 0.11627 -0.92714 D23 0.00367 -0.00001 -0.00404 -0.00507 -0.00841 -0.00473 D24 2.73140 0.00418 0.13209 0.08449 0.19971 2.93111 D25 -2.08678 0.00271 0.15220 0.09873 0.25318 -1.83360 D26 -1.04166 0.00196 0.07259 0.04744 0.12344 -0.91823 D27 0.00170 -0.00002 -0.00568 -0.00491 -0.00995 -0.00825 D28 1.36957 0.00018 0.07028 0.04270 0.11077 1.48034 D29 -2.08779 0.00252 0.15141 0.09862 0.25166 -1.83613 D30 2.73233 0.00401 0.13385 0.08548 0.20139 2.93373 D31 -0.01006 0.00023 0.01784 0.01693 0.03329 0.02323 D32 3.12901 -0.00008 0.00680 -0.00121 0.00470 3.13371 D33 -0.00558 0.00010 0.02111 0.01819 0.03739 0.03181 D34 3.12825 -0.00003 0.00535 -0.00043 0.00406 3.13230 D35 -0.00813 0.00030 0.01977 0.01557 0.03358 0.02545 D36 3.13181 -0.00009 0.00864 0.00076 0.00878 3.14059 D37 0.01323 -0.00038 -0.02682 -0.02324 -0.04833 -0.03510 D38 -3.12671 0.00002 -0.01525 -0.00787 -0.02266 3.13381 D39 -3.12579 -0.00006 -0.01540 -0.00477 -0.02001 3.13738 D40 0.01745 0.00034 -0.00383 0.01060 0.00566 0.02311 D41 0.01323 -0.00038 -0.02682 -0.02324 -0.04833 -0.03510 D42 -3.12586 -0.00006 -0.01539 -0.00476 -0.01999 3.13733 D43 -3.12665 0.00002 -0.01526 -0.00788 -0.02268 3.13386 D44 0.01744 0.00034 -0.00383 0.01060 0.00566 0.02310 D45 0.00820 -0.00015 -0.03013 -0.02606 -0.05417 -0.04597 D46 -3.12546 -0.00001 -0.01382 -0.00689 -0.02035 3.13737 D47 -3.12539 -0.00001 -0.01383 -0.00691 -0.02038 3.13742 D48 0.02413 0.00013 0.00248 0.01225 0.01344 0.03757 D49 -0.00842 0.00030 0.01976 0.01562 0.03361 0.02518 D50 3.13158 -0.00009 0.00861 0.00080 0.00879 3.14037 D51 -0.01035 0.00023 0.01782 0.01697 0.03331 0.02296 D52 3.12879 -0.00008 0.00678 -0.00118 0.00470 3.13349 D53 -0.00587 0.00010 0.02109 0.01824 0.03741 0.03154 D54 3.12802 -0.00003 0.00533 -0.00040 0.00406 3.13208 Item Value Threshold Converged? Maximum Force 0.018717 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.558367 0.001800 NO RMS Displacement 0.184025 0.001200 NO Predicted change in Energy=-9.622268D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 10:58:39 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289940 26.030518 -4.496676 2 16 0 20.728921 27.478901 -6.313041 3 16 0 20.264350 24.274598 -6.093491 4 16 0 17.976924 26.339747 -4.997643 5 6 0 22.374437 27.857518 -6.160564 6 6 0 17.411039 27.363839 -3.792821 7 6 0 20.292995 22.864434 -5.171581 8 6 0 23.168867 27.363936 -5.200007 9 16 0 22.602813 26.339506 -3.995695 10 16 0 19.851073 27.478753 -2.680355 11 6 0 18.205597 27.857261 -2.832277 12 6 0 20.287170 22.864494 -3.821495 13 16 0 20.315408 24.274726 -2.899898 14 1 0 20.277559 21.914279 -5.704550 15 1 0 20.302832 21.914403 -3.288351 16 1 0 17.746894 28.529484 -2.079756 17 1 0 16.356381 27.639764 -3.834138 18 1 0 24.223529 27.639919 -5.158376 19 1 0 22.833266 28.529946 -6.912786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.364255 0.000000 3 S 2.373548 3.245241 0.000000 4 S 2.386762 3.255983 3.270786 0.000000 5 C 3.232891 1.695383 4.158640 4.795219 0.000000 6 C 3.249804 4.168103 4.793524 1.679460 5.521344 7 C 3.237220 4.773497 1.685023 4.179981 5.499216 8 C 3.249755 2.684288 4.333422 5.295865 1.340677 9 S 2.386596 3.190577 3.759389 4.733154 2.653898 10 S 2.364109 3.737248 4.699671 3.190547 4.315401 11 C 3.232909 4.315789 5.263977 2.654044 5.334484 12 C 3.237218 5.262670 2.674113 4.335660 5.895610 13 S 2.373426 4.699710 3.194001 3.759436 5.263833 14 H 4.289817 5.615960 2.392186 5.037599 6.318777 15 H 4.289827 6.347751 3.666171 5.283484 6.918220 16 H 4.307368 5.283645 6.368022 3.655397 6.206342 17 H 4.301338 5.028910 5.630385 2.381165 6.455746 18 H 4.301295 3.683947 5.279671 6.382503 2.114444 19 H 4.307347 2.427480 5.037714 5.661166 1.108387 6 7 8 9 10 6 C 0.000000 7 C 5.518269 0.000000 8 C 5.927289 5.340128 0.000000 9 S 5.295747 4.335216 1.679358 0.000000 10 S 2.684129 5.262456 4.167684 3.255776 0.000000 11 C 1.340684 5.895582 5.521193 4.795063 1.695269 12 C 5.340137 1.350099 5.518102 4.179504 4.773235 13 S 4.333047 2.673942 4.793323 3.270521 3.244935 14 H 6.447430 1.089536 6.189749 5.282956 6.347521 15 H 6.189775 2.109315 6.447170 5.037042 5.615670 16 H 2.099076 6.937925 6.363353 5.660987 2.427411 17 H 1.090937 6.331623 6.953535 6.382372 3.683749 18 H 6.953486 6.185025 1.090967 2.381096 5.028412 19 H 6.363531 6.448473 2.099004 3.655209 5.283176 11 12 13 14 15 11 C 0.000000 12 C 5.499020 0.000000 13 S 4.158177 1.684901 0.000000 14 H 6.918237 2.109241 3.665953 0.000000 15 H 6.318541 1.089569 2.392108 2.416331 0.000000 16 H 1.108413 6.448160 5.037149 7.956402 7.193944 17 H 2.114386 6.185019 5.279222 7.187158 6.975107 18 H 6.455499 6.331418 5.630155 6.975094 7.186821 19 H 6.206318 6.938013 6.367871 7.194340 7.956446 16 17 18 19 16 H 0.000000 17 H 2.408938 0.000000 18 H 7.226065 7.977820 0.000000 19 H 7.016363 7.226377 2.408928 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4247824 0.4222798 0.3341531 Leave Link 202 at Wed Nov 1 10:58:39 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1998.6742967340 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 10:58:39 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 10:58:40 2017, MaxMem= 16106127360 cpu: 8.0 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 10:58:40 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= 0.010815 0.000872 0.046762 Rot= 1.000000 -0.000003 -0.000615 -0.000004 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2933 S= 1.0948 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.97276206180 Leave Link 401 at Wed Nov 1 10:58:42 2017, MaxMem= 16106127360 cpu: 34.0 elap: 2.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.80094618085 DIIS: error= 1.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.80094618085 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-01 BMatP= 3.39D-01 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=7.60D-03 MaxDP=9.27D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 7.51D-03 CP: 9.60D-01 E= -3662.53339136997 Delta-E= 3.267554810875 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.49D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3665.80094618085 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 1.49D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+01 BMatP= 3.39D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D+00 0.225D-01 Coeff: 0.977D+00 0.225D-01 Gap= 0.120 Goal= None Shift= 0.000 Gap= -0.011 Goal= None Shift= 0.000 RMSDP=4.28D-03 MaxDP=5.60D-01 DE= 3.27D+00 OVMax= 7.93D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-03 CP: 9.78D-01 3.30D-01 E= -3665.82519818443 Delta-E= -3.291806814459 Rises=F Damp=F DIIS: error= 3.62D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3665.82519818443 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 3.62D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-01 BMatP= 3.39D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D+00 0.115D+00 0.597D+00 Coeff: 0.288D+00 0.115D+00 0.597D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=6.83D-02 DE=-3.29D+00 OVMax= 4.70D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-03 CP: 9.79D-01 3.08D-01 8.73D-01 E= -3665.90168806999 Delta-E= -0.076489885561 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.90168806999 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-01 BMatP= 3.39D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-01 0.552D-01-0.341D+00 0.122D+01 Coeff: 0.616D-01 0.552D-01-0.341D+00 0.122D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=7.47D-02 DE=-7.65D-02 OVMax= 4.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.26D-04 CP: 9.81D-01 3.41D-01 9.24D-01 3.21D-01 E= -3665.90317099482 Delta-E= -0.001482924825 Rises=F Damp=F DIIS: error= 1.55D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90317099482 IErMin= 5 ErrMin= 1.55D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-01 BMatP= 1.63D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01 0.144D-01-0.701D+00 0.107D+01 0.595D+00 Coeff: 0.237D-01 0.144D-01-0.701D+00 0.107D+01 0.595D+00 Gap= 0.113 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.53D-04 MaxDP=1.22D-01 DE=-1.48D-03 OVMax= 3.27D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.19D-04 CP: 9.79D-01 3.31D-01 8.39D-01 8.72D-01 4.56D-01 E= -3665.92888409890 Delta-E= -0.025713104082 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.92888409890 IErMin= 6 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-03 BMatP= 1.52D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01 0.503D-02-0.413D+00 0.492D+00 0.346D+00 0.557D+00 Coeff: 0.125D-01 0.503D-02-0.413D+00 0.492D+00 0.346D+00 0.557D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=1.36D-02 DE=-2.57D-02 OVMax= 1.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-04 CP: 9.78D-01 3.31D-01 8.28D-01 1.10D+00 5.22D-01 CP: 6.66D-01 E= -3665.93127255719 Delta-E= -0.002388458286 Rises=F Damp=F DIIS: error= 5.59D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.93127255719 IErMin= 7 ErrMin= 5.59D-04 ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-04 BMatP= 9.23D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02 0.139D-02-0.789D-01 0.709D-01 0.588D-01 0.223D+00 Coeff-Com: 0.723D+00 Coeff: 0.244D-02 0.139D-02-0.789D-01 0.709D-01 0.588D-01 0.223D+00 Coeff: 0.723D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.03D-02 DE=-2.39D-03 OVMax= 7.63D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.03D-05 CP: 9.78D-01 3.31D-01 8.36D-01 1.04D+00 5.22D-01 CP: 6.92D-01 8.19D-01 E= -3665.93129940350 Delta-E= -0.000026846314 Rises=F Damp=F DIIS: error= 9.97D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.93129940350 IErMin= 7 ErrMin= 5.59D-04 ErrMax= 9.97D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.70D-04 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02 0.340D-03 0.145D-02-0.382D-01-0.254D-01 0.286D-01 Coeff-Com: 0.167D+00 0.865D+00 Coeff: 0.109D-02 0.340D-03 0.145D-02-0.382D-01-0.254D-01 0.286D-01 Coeff: 0.167D+00 0.865D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=3.29D-03 DE=-2.68D-05 OVMax= 5.64D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 9.78D-01 3.32D-01 8.38D-01 1.04D+00 5.25D-01 CP: 7.32D-01 9.82D-01 1.03D+00 E= -3665.93141709902 Delta-E= -0.000117695523 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.93141709902 IErMin= 9 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-05 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03 0.742D-04 0.605D-02-0.250D-01-0.190D-01-0.190D-01 Coeff-Com: -0.890D-01 0.338D+00 0.808D+00 Coeff: 0.394D-03 0.742D-04 0.605D-02-0.250D-01-0.190D-01-0.190D-01 Coeff: -0.890D-01 0.338D+00 0.808D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=1.73D-03 DE=-1.18D-04 OVMax= 3.05D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.24D-01 CP: 7.54D-01 1.04D+00 1.19D+00 1.11D+00 E= -3665.93143450842 Delta-E= -0.000017409396 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.93143450842 IErMin=10 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-06 BMatP= 5.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.410D-04-0.960D-03 0.264D-02 0.673D-03-0.153D-01 Coeff-Com: -0.110D+00-0.102D+00 0.497D+00 0.728D+00 Coeff: -0.234D-04 0.410D-04-0.960D-03 0.264D-02 0.673D-03-0.153D-01 Coeff: -0.110D+00-0.102D+00 0.497D+00 0.728D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=7.55D-04 DE=-1.74D-05 OVMax= 1.36D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.78D-06 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.25D-01 CP: 7.59D-01 1.05D+00 1.31D+00 1.34D+00 8.39D-01 E= -3665.93143767627 Delta-E= -0.000003167847 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.93143767627 IErMin=11 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-07 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-04 0.231D-04-0.157D-02 0.447D-02 0.307D-02-0.492D-02 Coeff-Com: -0.429D-01-0.936D-01 0.117D+00 0.324D+00 0.694D+00 Coeff: -0.307D-04 0.231D-04-0.157D-02 0.447D-02 0.307D-02-0.492D-02 Coeff: -0.429D-01-0.936D-01 0.117D+00 0.324D+00 0.694D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=3.06D-04 DE=-3.17D-06 OVMax= 4.50D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 9.78D-01 3.31D-01 8.39D-01 1.04D+00 5.26D-01 CP: 7.59D-01 1.06D+00 1.32D+00 1.44D+00 1.03D+00 CP: 8.48D-01 E= -3665.93143798984 Delta-E= -0.000000313574 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.93143798984 IErMin=12 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-07 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-05 0.103D-04-0.999D-03 0.237D-02 0.180D-02-0.891D-03 Coeff-Com: -0.120D-01-0.477D-01-0.187D-03 0.101D+00 0.464D+00 0.492D+00 Coeff: -0.771D-05 0.103D-04-0.999D-03 0.237D-02 0.180D-02-0.891D-03 Coeff: -0.120D-01-0.477D-01-0.187D-03 0.101D+00 0.464D+00 0.492D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.11D-04 DE=-3.14D-07 OVMax= 1.60D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.78D-01 3.31D-01 8.39D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.48D+00 1.05D+00 CP: 1.00D+00 4.77D-01 E= -3665.93143811479 Delta-E= -0.000000124955 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.93143811479 IErMin=13 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.219D-05-0.110D-03-0.479D-03-0.275D-03 0.172D-02 Coeff-Com: 0.108D-01 0.625D-02-0.487D-01-0.659D-01 0.451D-02 0.332D+00 Coeff-Com: 0.760D+00 Coeff: 0.142D-04-0.219D-05-0.110D-03-0.479D-03-0.275D-03 0.172D-02 Coeff: 0.108D-01 0.625D-02-0.487D-01-0.659D-01 0.451D-02 0.332D+00 Coeff: 0.760D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.25D-04 DE=-1.25D-07 OVMax= 1.28D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.08D+00 CP: 1.08D+00 8.39D-01 8.80D-01 E= -3665.93143816181 Delta-E= -0.000000047012 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.93143816181 IErMin=14 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.371D-05 0.124D-03-0.782D-03-0.550D-03 0.148D-02 Coeff-Com: 0.105D-01 0.127D-01-0.325D-01-0.610D-01-0.889D-01 0.117D+00 Coeff-Com: 0.502D+00 0.540D+00 Coeff: 0.115D-04-0.371D-05 0.124D-03-0.782D-03-0.550D-03 0.148D-02 Coeff: 0.105D-01 0.127D-01-0.325D-01-0.610D-01-0.889D-01 0.117D+00 Coeff: 0.502D+00 0.540D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=4.36D-05 DE=-4.70D-08 OVMax= 5.85D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.11D+00 8.50D-01 1.19D+00 7.09D-01 E= -3665.93143817096 Delta-E= -0.000000009152 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.93143817096 IErMin=14 ErrMin= 3.27D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-06-0.175D-05 0.148D-03-0.223D-03-0.191D-03 0.316D-03 Coeff-Com: 0.277D-02 0.425D-02-0.704D-03-0.820D-02-0.499D-01-0.614D-01 Coeff-Com: -0.812D-02 0.322D+00 0.800D+00 Coeff: 0.523D-06-0.175D-05 0.148D-03-0.223D-03-0.191D-03 0.316D-03 Coeff: 0.277D-02 0.425D-02-0.704D-03-0.820D-02-0.499D-01-0.614D-01 Coeff: -0.812D-02 0.322D+00 0.800D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=2.30D-05 DE=-9.15D-09 OVMax= 5.06D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.11D+00 8.99D-01 1.29D+00 1.00D+00 1.00D+00 E= -3665.93143817349 Delta-E= -0.000000002535 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.93143817349 IErMin=16 ErrMin= 3.03D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-09 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05-0.480D-06 0.759D-04-0.305D-04-0.484D-04 0.518D-04 Coeff-Com: 0.548D-03 0.152D-02 0.591D-03-0.243D-02-0.163D-01-0.230D-01 Coeff-Com: -0.163D-01 0.754D-01 0.252D+00 0.728D+00 Coeff: -0.132D-05-0.480D-06 0.759D-04-0.305D-04-0.484D-04 0.518D-04 Coeff: 0.548D-03 0.152D-02 0.591D-03-0.243D-02-0.163D-01-0.230D-01 Coeff: -0.163D-01 0.754D-01 0.252D+00 0.728D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.02D-05 DE=-2.53D-09 OVMax= 1.23D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 9.84D-08 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.12D+00 9.05D-01 1.32D+00 1.04D+00 1.08D+00 CP: 8.48D-01 E= -3665.93143817418 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.93143817418 IErMin=17 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05-0.466D-07 0.183D-04 0.245D-04 0.190D-05-0.506D-04 Coeff-Com: -0.413D-03 0.259D-03 0.507D-03-0.435D-03 0.100D-03 0.281D-02 Coeff-Com: -0.792D-03-0.366D-01-0.692D-01 0.448D+00 0.656D+00 Coeff: -0.122D-05-0.466D-07 0.183D-04 0.245D-04 0.190D-05-0.506D-04 Coeff: -0.413D-03 0.259D-03 0.507D-03-0.435D-03 0.100D-03 0.281D-02 Coeff: -0.792D-03-0.366D-01-0.692D-01 0.448D+00 0.656D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.06D-08 MaxDP=8.29D-06 DE=-6.86D-10 OVMax= 7.92D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.12D+00 9.09D-01 1.33D+00 1.06D+00 1.12D+00 CP: 1.11D+00 7.32D-01 E= -3665.93143817427 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.93143817427 IErMin=18 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-06-0.544D-07-0.369D-05 0.128D-04 0.235D-05-0.464D-04 Coeff-Com: -0.422D-03-0.739D-04 0.533D-03 0.407D-03 0.240D-02 0.484D-02 Coeff-Com: 0.184D-02-0.343D-01-0.869D-01 0.948D-01 0.376D+00 0.641D+00 Coeff: -0.451D-06-0.544D-07-0.369D-05 0.128D-04 0.235D-05-0.464D-04 Coeff: -0.422D-03-0.739D-04 0.533D-03 0.407D-03 0.240D-02 0.484D-02 Coeff: 0.184D-02-0.343D-01-0.869D-01 0.948D-01 0.376D+00 0.641D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=3.86D-06 DE=-8.82D-11 OVMax= 3.15D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.11D+00 9.11D-01 1.34D+00 1.07D+00 1.14D+00 CP: 1.16D+00 9.24D-01 7.06D-01 E= -3665.93143817427 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.93143817427 IErMin=19 ErrMin= 4.57D-08 ErrMax= 4.57D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-12 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-06-0.780D-07-0.255D-05 0.460D-05-0.278D-06-0.202D-04 Coeff-Com: -0.197D-03-0.491D-04 0.264D-03 0.260D-03 0.118D-02 0.213D-02 Coeff-Com: 0.880D-03-0.147D-01-0.392D-01 0.184D-01 0.145D+00 0.315D+00 Coeff-Com: 0.571D+00 Coeff: -0.188D-06-0.780D-07-0.255D-05 0.460D-05-0.278D-06-0.202D-04 Coeff: -0.197D-03-0.491D-04 0.264D-03 0.260D-03 0.118D-02 0.213D-02 Coeff: 0.880D-03-0.147D-01-0.392D-01 0.184D-01 0.145D+00 0.315D+00 Coeff: 0.571D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.45D-07 DE=-2.73D-12 OVMax= 7.75D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 9.78D-01 3.31D-01 8.38D-01 1.04D+00 5.27D-01 CP: 7.59D-01 1.06D+00 1.33D+00 1.49D+00 1.10D+00 CP: 1.12D+00 9.11D-01 1.34D+00 1.08D+00 1.14D+00 CP: 1.17D+00 9.33D-01 7.82D-01 6.96D-01 E= -3665.93143817428 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.93143817428 IErMin=19 ErrMin= 4.57D-08 ErrMax= 7.47D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-12 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-07-0.447D-07 0.932D-06-0.126D-05-0.932D-06 0.123D-04 Coeff-Com: 0.892D-04 0.174D-04-0.181D-03-0.146D-03-0.309D-03-0.437D-03 Coeff-Com: 0.473D-03 0.608D-02 0.137D-01-0.220D-01-0.807D-01-0.139D+00 Coeff-Com: 0.151D+00 0.107D+01 Coeff: 0.332D-07-0.447D-07 0.932D-06-0.126D-05-0.932D-06 0.123D-04 Coeff: 0.892D-04 0.174D-04-0.181D-03-0.146D-03-0.309D-03-0.437D-03 Coeff: 0.473D-03 0.608D-02 0.137D-01-0.220D-01-0.807D-01-0.139D+00 Coeff: 0.151D+00 0.107D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=2.05D-07 DE=-1.27D-11 OVMax= 5.68D-07 SCF Done: E(UB3LYP) = -3665.93143817 A.U. after 20 cycles NFock= 20 Conv=0.64D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 2.4090 S= 1.1307 = 0.000000000000E+00 KE= 3.658932236722D+03 PE=-1.269617191176D+04 EE= 3.372633940127D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.4090, after 7.5051 Leave Link 502 at Wed Nov 1 11:01:03 2017, MaxMem= 16106127360 cpu: 2249.6 elap: 140.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:01:03 2017, MaxMem= 16106127360 cpu: 5.8 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:01:03 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:01:21 2017, MaxMem= 16106127360 cpu: 287.9 elap: 18.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.15791912D-04-1.50455420D-02 4.81743622D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000016160 0.000032201 -0.000024401 2 16 -0.006905979 0.006694862 -0.004206519 3 16 0.004159185 0.007189853 -0.012354507 4 16 0.000356070 -0.015491791 -0.013643793 5 6 -0.004884556 0.022342922 -0.038894499 6 6 -0.025572728 -0.003435285 -0.020447613 7 6 -0.004724577 -0.011485134 -0.022550344 8 6 0.025585581 -0.003410036 0.020417438 9 16 -0.000357998 -0.015537081 0.013700246 10 16 0.006976624 0.006698022 0.004237499 11 6 0.004839836 0.022335655 0.038879297 12 6 0.004725469 -0.011524469 0.022514893 13 16 -0.004159237 0.007242100 0.012417601 14 1 0.000344360 0.000898011 -0.001339847 15 1 -0.000345291 0.000914011 0.001320729 16 1 0.009146541 -0.006589316 -0.005772594 17 1 0.001297262 -0.000146276 0.000205546 18 1 -0.001317815 -0.000147842 -0.000213052 19 1 -0.009146588 -0.006580405 0.005753922 ------------------------------------------------------------------- Cartesian Forces: Max 0.038894499 RMS 0.012851222 Leave Link 716 at Wed Nov 1 11:01:21 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038665537 RMS 0.007233043 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72330D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.12D-03 DEPred=-9.62D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.1370D+00 3.2618D+00 Trust test= 8.44D-01 RLast= 1.09D+00 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.00610 0.00610 0.00618 0.01318 Eigenvalues --- 0.01355 0.01410 0.01962 0.01974 0.01982 Eigenvalues --- 0.01984 0.02007 0.02010 0.02151 0.02160 Eigenvalues --- 0.02179 0.08860 0.08877 0.08961 0.08989 Eigenvalues --- 0.09000 0.09670 0.15030 0.15035 0.15991 Eigenvalues --- 0.15993 0.15995 0.15997 0.16006 0.16451 Eigenvalues --- 0.16910 0.16982 0.21564 0.22310 0.22312 Eigenvalues --- 0.22482 0.33962 0.33967 0.34273 0.34380 Eigenvalues --- 0.34403 0.35028 0.35030 0.35046 0.35055 Eigenvalues --- 0.35135 0.35401 0.38033 0.46352 0.46581 Eigenvalues --- 1.86567 RFO step: Lambda=-4.53254999D-03 EMin= 6.04290386D-03 Quartic linear search produced a step of 0.12311. Iteration 1 RMS(Cart)= 0.06225396 RMS(Int)= 0.00208961 Iteration 2 RMS(Cart)= 0.00213939 RMS(Int)= 0.00128274 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00128274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128274 ITry= 1 IFail=0 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46779 0.00925 -0.00816 0.02473 0.01587 4.48366 R2 4.48536 0.00705 -0.00697 0.01941 0.01173 4.49708 R3 4.51033 0.00512 -0.00528 0.01415 0.00816 4.51848 R4 4.51001 0.00513 -0.00530 0.01418 0.00817 4.51818 R5 4.46752 0.00926 -0.00818 0.02477 0.01589 4.48340 R6 4.48513 0.00706 -0.00699 0.01943 0.01174 4.49686 R7 3.20381 0.00453 -0.00097 0.00196 0.00158 3.20539 R8 3.18423 0.01185 -0.00227 0.00590 0.00421 3.18844 R9 3.17372 0.01631 -0.00291 0.00839 0.00606 3.17978 R10 2.53351 0.03867 -0.00373 0.01517 0.01247 2.54598 R11 2.09455 -0.01168 0.00262 -0.00317 -0.00055 2.09400 R12 2.53352 0.03866 -0.00373 0.01517 0.01247 2.54600 R13 2.06157 -0.00130 0.00035 -0.00050 -0.00015 2.06142 R14 2.55132 0.02945 -0.00251 0.01067 0.00919 2.56051 R15 2.05892 -0.00013 0.00018 -0.00001 0.00018 2.05910 R16 3.17353 0.01638 -0.00292 0.00843 0.00608 3.17961 R17 2.06163 -0.00132 0.00035 -0.00051 -0.00016 2.06147 R18 3.20359 0.00460 -0.00099 0.00199 0.00159 3.20518 R19 2.09460 -0.01170 0.00262 -0.00318 -0.00055 2.09405 R20 3.18400 0.01193 -0.00229 0.00594 0.00424 3.18824 R21 2.05899 -0.00016 0.00019 -0.00001 0.00017 2.05916 A1 1.50911 -0.00227 0.00742 0.01831 0.02888 1.53799 A2 1.51007 -0.00295 0.00738 0.01737 0.02791 1.53798 A3 1.47265 0.00604 0.00307 0.00450 0.00958 1.48224 A4 1.82289 -0.00161 -0.02997 -0.05268 -0.08371 1.73917 A5 2.88821 0.00464 0.02750 0.04374 0.07092 2.95913 A6 1.51496 -0.00327 0.00777 0.01649 0.02738 1.54234 A7 1.82084 -0.00111 -0.03004 -0.05125 -0.08232 1.73852 A8 2.88816 0.00464 0.02750 0.04374 0.07091 2.95907 A9 1.47611 0.00496 0.00330 0.00380 0.00912 1.48523 A10 2.88183 0.00532 0.02705 0.04480 0.07152 2.95335 A11 1.47263 0.00604 0.00307 0.00451 0.00958 1.48221 A12 1.82085 -0.00111 -0.03004 -0.05125 -0.08232 1.73853 A13 1.51008 -0.00295 0.00738 0.01737 0.02791 1.53799 A14 1.51492 -0.00326 0.00777 0.01648 0.02738 1.54230 A15 1.50904 -0.00227 0.00741 0.01830 0.02887 1.53791 A16 1.82134 0.00280 -0.00311 -0.00581 -0.01071 1.81063 A17 1.82436 0.00064 -0.00292 -0.00603 -0.01077 1.81359 A18 1.82860 -0.00118 -0.00267 -0.00641 -0.01087 1.81774 A19 2.16199 -0.00605 0.00207 0.00198 0.00471 2.16669 A20 2.06716 -0.00205 0.00187 -0.00312 -0.00162 2.06555 A21 2.05364 0.00812 -0.00399 0.00105 -0.00329 2.05035 A22 2.13970 -0.00158 0.00059 0.00536 0.00662 2.14631 A23 2.04070 0.00104 -0.00001 -0.00012 -0.00049 2.04021 A24 2.10249 0.00055 -0.00061 -0.00530 -0.00627 2.09622 A25 2.14958 -0.00309 0.00123 0.00388 0.00577 2.15534 A26 2.05098 -0.00009 0.00075 -0.00077 -0.00038 2.05060 A27 2.08190 0.00322 -0.00207 -0.00320 -0.00563 2.07628 A28 2.13963 -0.00156 0.00059 0.00536 0.00662 2.14625 A29 2.10255 0.00053 -0.00061 -0.00531 -0.00627 2.09628 A30 2.04070 0.00104 -0.00001 -0.00011 -0.00049 2.04021 A31 1.82874 -0.00121 -0.00266 -0.00642 -0.01088 1.81787 A32 1.82152 0.00277 -0.00310 -0.00583 -0.01072 1.81080 A33 2.16190 -0.00603 0.00207 0.00199 0.00471 2.16661 A34 2.05371 0.00810 -0.00398 0.00104 -0.00329 2.05041 A35 2.06718 -0.00205 0.00187 -0.00312 -0.00161 2.06557 A36 2.14949 -0.00307 0.00123 0.00389 0.00577 2.15526 A37 2.08198 0.00320 -0.00206 -0.00322 -0.00564 2.07634 A38 2.05099 -0.00009 0.00075 -0.00077 -0.00038 2.05062 A39 1.82452 0.00060 -0.00291 -0.00605 -0.01078 1.81374 D1 -1.83388 0.00158 0.03117 0.05061 0.08206 -1.75182 D2 2.93079 0.00455 0.02459 0.03614 0.05719 2.98798 D3 -0.00503 0.00018 -0.00103 -0.00366 -0.00455 -0.00959 D4 1.47732 -0.00107 0.01347 0.02202 0.03537 1.51269 D5 -0.92722 0.00102 0.01433 0.02485 0.03982 -0.88740 D6 2.93343 0.00400 0.02480 0.03535 0.05656 2.98999 D7 -1.83644 0.00135 0.03098 0.05085 0.08213 -1.75431 D8 1.48000 -0.00176 0.01364 0.02112 0.03465 1.51464 D9 -0.91832 0.00154 0.01521 0.02206 0.03792 -0.88040 D10 -0.00855 0.00019 -0.00122 -0.00297 -0.00406 -0.01261 D11 -1.83884 0.00182 0.03097 0.05338 0.08467 -1.75417 D12 2.93204 0.00376 0.02474 0.03686 0.05808 2.99012 D13 -0.92532 0.00142 0.01471 0.02531 0.04065 -0.88467 D14 -0.00803 0.00000 -0.00114 -0.00222 -0.00324 -0.01127 D15 1.47349 -0.00062 0.01340 0.02423 0.03750 1.51099 D16 -0.00773 0.00000 -0.00115 -0.00222 -0.00324 -0.01098 D17 1.47387 -0.00062 0.01340 0.02424 0.03750 1.51137 D18 -0.92512 0.00142 0.01470 0.02527 0.04062 -0.88451 D19 -1.83853 0.00182 0.03097 0.05337 0.08466 -1.75387 D20 2.93242 0.00375 0.02474 0.03687 0.05808 2.99050 D21 1.47761 -0.00107 0.01346 0.02202 0.03537 1.51298 D22 -0.92714 0.00102 0.01431 0.02477 0.03972 -0.88742 D23 -0.00473 0.00018 -0.00103 -0.00365 -0.00456 -0.00929 D24 2.93111 0.00455 0.02459 0.03615 0.05718 2.98829 D25 -1.83360 0.00158 0.03117 0.05061 0.08206 -1.75154 D26 -0.91823 0.00154 0.01520 0.02196 0.03781 -0.88042 D27 -0.00825 0.00019 -0.00122 -0.00299 -0.00407 -0.01232 D28 1.48034 -0.00176 0.01364 0.02110 0.03463 1.51497 D29 -1.83613 0.00135 0.03098 0.05084 0.08212 -1.75401 D30 2.93373 0.00400 0.02479 0.03535 0.05655 2.99027 D31 0.02323 -0.00076 0.00410 0.01189 0.01560 0.03883 D32 3.13371 0.00010 0.00058 0.00832 0.00869 -3.14079 D33 0.03181 -0.00099 0.00460 0.01128 0.01547 0.04728 D34 3.13230 0.00018 0.00050 0.00850 0.00878 3.14109 D35 0.02545 -0.00053 0.00413 0.01049 0.01423 0.03968 D36 3.14059 -0.00001 0.00108 0.00763 0.00853 -3.13407 D37 -0.03510 0.00096 -0.00595 -0.01640 -0.02205 -0.05715 D38 3.13381 0.00041 -0.00279 -0.01353 -0.01628 3.11754 D39 3.13738 0.00026 -0.00246 -0.01278 -0.01522 3.12216 D40 0.02311 -0.00029 0.00070 -0.00991 -0.00945 0.01366 D41 -0.03510 0.00096 -0.00595 -0.01639 -0.02205 -0.05715 D42 3.13733 0.00026 -0.00246 -0.01279 -0.01523 3.12210 D43 3.13386 0.00041 -0.00279 -0.01352 -0.01626 3.11760 D44 0.02310 -0.00029 0.00070 -0.00991 -0.00945 0.01365 D45 -0.04597 0.00146 -0.00667 -0.01659 -0.02296 -0.06893 D46 3.13737 0.00035 -0.00251 -0.01384 -0.01632 3.12105 D47 3.13742 0.00035 -0.00251 -0.01383 -0.01631 3.12111 D48 0.03757 -0.00076 0.00165 -0.01107 -0.00966 0.02790 D49 0.02518 -0.00053 0.00414 0.01049 0.01423 0.03942 D50 3.14037 -0.00001 0.00108 0.00764 0.00854 -3.13428 D51 0.02296 -0.00076 0.00410 0.01189 0.01560 0.03856 D52 3.13349 0.00011 0.00058 0.00833 0.00870 -3.14099 D53 0.03154 -0.00098 0.00461 0.01129 0.01548 0.04702 D54 3.13208 0.00018 0.00050 0.00852 0.00881 3.14089 Item Value Threshold Converged? Maximum Force 0.038666 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.186655 0.001800 NO RMS Displacement 0.062379 0.001200 NO Predicted change in Energy=-2.953556D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:01:22 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289944 26.029958 -4.496681 2 16 0 20.699328 27.560690 -6.262675 3 16 0 20.363123 24.276760 -6.104218 4 16 0 17.952823 26.254776 -4.948987 5 6 0 22.357319 27.893686 -6.131017 6 6 0 17.406327 27.322465 -3.768839 7 6 0 20.341287 22.870539 -5.172077 8 6 0 23.173592 27.322575 -5.223997 9 16 0 22.626918 26.254553 -4.044361 10 16 0 19.880661 27.560532 -2.730708 11 6 0 18.222716 27.893423 -2.861817 12 6 0 20.238865 22.870598 -3.820990 13 16 0 20.216654 24.276896 -2.889174 14 1 0 20.368010 21.917244 -5.699152 15 1 0 20.212339 21.917360 -3.293738 16 1 0 17.768592 28.598013 -2.137072 17 1 0 16.343675 27.568662 -3.780082 18 1 0 24.236257 27.568828 -5.212453 19 1 0 22.811563 28.598465 -6.855463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.372651 0.000000 3 S 2.379755 3.304896 0.000000 4 S 2.391079 3.312774 3.325154 0.000000 5 C 3.227782 1.696218 4.130337 4.845906 0.000000 6 C 3.242773 4.137611 4.844889 1.682667 5.515297 7 C 3.231211 4.828572 1.687252 4.148203 5.496904 8 C 3.242726 2.693981 4.236804 5.335939 1.347277 9 S 2.390917 3.215979 3.644097 4.760831 2.667129 10 S 2.372515 3.625604 4.732494 3.215948 4.219825 11 C 3.227803 4.220207 5.307989 2.667262 5.270921 12 C 3.231211 5.307619 2.684374 4.236865 5.920767 13 S 2.379638 4.732524 3.218379 3.644142 5.307839 14 H 4.285610 5.681181 2.394038 5.020962 6.313613 15 H 4.285622 6.395227 3.672643 5.163181 6.954679 16 H 4.303473 5.165835 6.414286 3.664911 6.124059 17 H 4.295831 5.013486 5.691589 2.383693 6.465018 18 H 4.295793 3.689567 5.160826 6.424771 2.116530 19 H 4.303446 2.426914 5.023580 5.721440 1.108095 6 7 8 9 10 6 C 0.000000 7 C 5.513865 0.000000 8 C 5.948010 5.276862 0.000000 9 S 5.335815 4.236437 1.682577 0.000000 10 S 2.693831 5.307400 4.137210 3.312581 0.000000 11 C 1.347284 5.920727 5.515154 4.845750 1.696110 12 C 5.276847 1.354964 5.513724 4.147751 4.828303 13 S 4.236418 2.684217 4.844692 3.324899 3.304583 14 H 6.458645 1.089630 6.108573 5.162678 6.394988 15 H 6.108566 2.110293 6.458426 5.020445 5.680881 16 H 2.102599 6.973806 6.353729 5.721266 2.426851 17 H 1.090857 6.323836 6.985214 6.424630 3.689380 18 H 6.985174 6.102978 1.090885 2.383638 5.013017 19 H 6.353896 6.461051 2.102533 3.664740 5.165375 11 12 13 14 15 11 C 0.000000 12 C 5.496693 0.000000 13 S 4.129867 1.687142 0.000000 14 H 6.954673 2.110227 3.672444 0.000000 15 H 6.313357 1.089661 2.393972 2.410447 0.000000 16 H 1.108121 6.460736 5.023018 8.004878 7.207003 17 H 2.116478 6.102948 5.160369 7.198377 6.865880 18 H 6.464790 6.323660 5.691366 6.865902 7.198088 19 H 6.124035 6.973899 6.414122 7.207407 8.004937 16 17 18 19 16 H 0.000000 17 H 2.406125 0.000000 18 H 7.235183 8.021504 0.000000 19 H 6.906140 7.235471 2.406115 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4277863 0.4256106 0.3291238 Leave Link 202 at Wed Nov 1 11:01:22 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1995.4338892927 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 11:01:22 2017, MaxMem= 16106127360 cpu: 2.0 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:01:22 2017, MaxMem= 16106127360 cpu: 10.5 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:01:23 2017, MaxMem= 16106127360 cpu: 1.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= -0.000567 -0.000499 -0.003159 Rot= 1.000000 -0.000000 0.000041 -0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.4166 S= 1.1330 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.97468149722 Leave Link 401 at Wed Nov 1 11:01:25 2017, MaxMem= 16106127360 cpu: 42.0 elap: 2.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.92009937145 DIIS: error= 5.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.92009937145 IErMin= 1 ErrMin= 5.90D-03 ErrMax= 5.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-02 BMatP= 4.68D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.390 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 GapD= 0.390 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.37D-03 MaxDP=3.86D-01 OVMax= 3.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-03 CP: 9.84D-01 E= -3665.93486901165 Delta-E= -0.014769640202 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.93486901165 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 4.68D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.250D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.246D-02 0.998D+00 Gap= 0.129 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=1.33D-02 DE=-1.48D-02 OVMax= 2.15D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.05D-04 CP: 9.85D-01 9.76D-01 E= -3665.93013420744 Delta-E= 0.004734804206 Rises=F Damp=F DIIS: error= 7.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.93486901165 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-02 BMatP= 1.85D-03 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.271D-01 0.847D+00 0.180D+00 Coeff-En: 0.000D+00 0.874D+00 0.126D+00 Coeff: -0.282D-02 0.871D+00 0.132D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=1.21D-02 DE= 4.73D-03 OVMax= 1.65D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 9.85D-01 9.92D-01 6.94D-01 E= -3665.93536665785 Delta-E= -0.005232450411 Rises=F Damp=F DIIS: error= 7.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.93536665785 IErMin= 4 ErrMin= 7.78D-04 ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: -0.162D-01 0.341D+00-0.178D-01 0.693D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.161D-01 0.338D+00-0.177D-01 0.695D+00 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.66D-05 MaxDP=8.05D-03 DE=-5.23D-03 OVMax= 6.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.72D-05 CP: 9.84D-01 1.01D+00 5.59D-01 9.33D-01 E= -3665.93550451110 Delta-E= -0.000137853247 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.93550451110 IErMin= 5 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.511D-02 0.728D-01-0.290D-01 0.446D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.142D+00 0.858D+00 Coeff: -0.509D-02 0.725D-01-0.289D-01 0.445D+00 0.516D+00 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=1.63D-03 DE=-1.38D-04 OVMax= 2.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.16D-05 CP: 9.85D-01 1.01D+00 5.57D-01 8.69D-01 8.09D-01 E= -3665.93554106482 Delta-E= -0.000036553717 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.93554106482 IErMin= 6 ErrMin= 9.33D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.744D-01-0.155D-01 0.576D-01 0.264D+00 0.767D+00 Coeff: 0.185D-02-0.744D-01-0.155D-01 0.576D-01 0.264D+00 0.767D+00 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=8.95D-04 DE=-3.66D-05 OVMax= 2.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 9.85D-01 1.01D+00 5.96D-01 1.01D+00 9.40D-01 CP: 9.05D-01 E= -3665.93554720197 Delta-E= -0.000006137156 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.93554720197 IErMin= 6 ErrMin= 9.33D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-03-0.211D-01 0.101D-01-0.392D-01-0.392D-02 0.117D+00 Coeff-Com: 0.936D+00 Coeff: 0.862D-03-0.211D-01 0.101D-01-0.392D-01-0.392D-02 0.117D+00 Coeff: 0.936D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=3.06D-04 DE=-6.14D-06 OVMax= 7.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 9.85D-01 1.01D+00 6.10D-01 1.01D+00 9.93D-01 CP: 9.76D-01 1.15D+00 E= -3665.93554850892 Delta-E= -0.000001306946 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.93554850892 IErMin= 8 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04 0.859D-02 0.968D-02-0.338D-01-0.746D-01-0.135D+00 Coeff-Com: 0.536D+00 0.690D+00 Coeff: 0.212D-04 0.859D-02 0.968D-02-0.338D-01-0.746D-01-0.135D+00 Coeff: 0.536D+00 0.690D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=8.28D-05 DE=-1.31D-06 OVMax= 4.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.85D-01 1.01D+00 6.09D-01 1.02D+00 1.00D+00 CP: 1.02D+00 1.39D+00 8.53D-01 E= -3665.93554870314 Delta-E= -0.000000194223 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.93554870314 IErMin= 9 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-04 0.724D-02 0.353D-02-0.116D-01-0.389D-01-0.821D-01 Coeff-Com: 0.146D+00 0.344D+00 0.631D+00 Coeff: -0.979D-04 0.724D-02 0.353D-02-0.116D-01-0.389D-01-0.821D-01 Coeff: 0.146D+00 0.344D+00 0.631D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=4.12D-05 DE=-1.94D-07 OVMax= 1.17D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 9.85D-01 1.01D+00 6.07D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.45D+00 9.09D-01 8.50D-01 E= -3665.93554872230 Delta-E= -0.000000019163 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.93554872230 IErMin= 9 ErrMin= 5.19D-06 ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.127D-02 0.222D-03 0.638D-03-0.260D-02-0.727D-02 Coeff-Com: -0.339D-01 0.168D-01 0.284D+00 0.741D+00 Coeff: -0.438D-04 0.127D-02 0.222D-03 0.638D-03-0.260D-02-0.727D-02 Coeff: -0.339D-01 0.168D-01 0.284D+00 0.741D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=2.56D-05 DE=-1.92D-08 OVMax= 4.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 9.85D-01 1.01D+00 6.08D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.50D-01 1.03D+00 9.06D-01 E= -3665.93554872896 Delta-E= -0.000000006658 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.93554872896 IErMin=11 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-06-0.785D-03-0.373D-03 0.205D-02 0.584D-02 0.117D-01 Coeff-Com: -0.394D-01-0.572D-01 0.867D-02 0.356D+00 0.714D+00 Coeff: -0.637D-06-0.785D-03-0.373D-03 0.205D-02 0.584D-02 0.117D-01 Coeff: -0.394D-01-0.572D-01 0.867D-02 0.356D+00 0.714D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.48D-05 DE=-6.66D-09 OVMax= 2.49D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 9.85D-01 1.01D+00 6.08D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.62D-01 1.07D+00 1.08D+00 CP: 9.49D-01 E= -3665.93554873019 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.93554873019 IErMin=12 ErrMin= 8.63D-07 ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.938D-03-0.317D-03 0.115D-02 0.484D-02 0.104D-01 Coeff-Com: -0.167D-01-0.471D-01-0.868D-01 0.227D-01 0.503D+00 0.610D+00 Coeff: 0.136D-04-0.938D-03-0.317D-03 0.115D-02 0.484D-02 0.104D-01 Coeff: -0.167D-01-0.471D-01-0.868D-01 0.227D-01 0.503D+00 0.610D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=8.97D-06 DE=-1.23D-09 OVMax= 1.60D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.63D-08 CP: 9.85D-01 1.01D+00 6.07D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.63D-01 1.11D+00 1.16D+00 CP: 1.16D+00 7.45D-01 E= -3665.93554873059 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.93554873059 IErMin=13 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-05-0.336D-03-0.947D-04 0.177D-03 0.142D-02 0.322D-02 Coeff-Com: -0.135D-02-0.144D-01-0.484D-01-0.557D-01 0.131D+00 0.322D+00 Coeff-Com: 0.663D+00 Coeff: 0.739D-05-0.336D-03-0.947D-04 0.177D-03 0.142D-02 0.322D-02 Coeff: -0.135D-02-0.144D-01-0.484D-01-0.557D-01 0.131D+00 0.322D+00 Coeff: 0.663D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=4.09D-06 DE=-4.00D-10 OVMax= 6.09D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 9.85D-01 1.01D+00 6.07D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.65D-01 1.12D+00 1.18D+00 CP: 1.23D+00 9.29D-01 7.46D-01 E= -3665.93554873067 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.93554873067 IErMin=14 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.288D-04 0.264D-04-0.242D-03-0.403D-03-0.690D-03 Coeff-Com: 0.418D-02 0.348D-02-0.104D-01-0.505D-01-0.548D-01 0.624D-01 Coeff-Com: 0.525D+00 0.522D+00 Coeff: 0.163D-05 0.288D-04 0.264D-04-0.242D-03-0.403D-03-0.690D-03 Coeff: 0.418D-02 0.348D-02-0.104D-01-0.505D-01-0.548D-01 0.624D-01 Coeff: 0.525D+00 0.522D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=1.90D-06 DE=-8.19D-11 OVMax= 3.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 9.85D-01 1.01D+00 6.07D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.65D-01 1.12D+00 1.19D+00 CP: 1.27D+00 9.45D-01 1.00D+00 6.37D-01 E= -3665.93554873065 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3665.93554873067 IErMin=15 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-12 BMatP= 7.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-06 0.949D-04 0.359D-04-0.184D-03-0.572D-03-0.113D-02 Coeff-Com: 0.259D-02 0.561D-02 0.709D-02-0.129D-01-0.618D-01-0.448D-01 Coeff-Com: 0.120D+00 0.273D+00 0.713D+00 Coeff: -0.868D-06 0.949D-04 0.359D-04-0.184D-03-0.572D-03-0.113D-02 Coeff: 0.259D-02 0.561D-02 0.709D-02-0.129D-01-0.618D-01-0.448D-01 Coeff: 0.120D+00 0.273D+00 0.713D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.26D-06 DE= 2.55D-11 OVMax= 1.37D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 9.85D-01 1.01D+00 6.07D-01 1.02D+00 1.00D+00 CP: 1.03D+00 1.46D+00 9.65D-01 1.12D+00 1.19D+00 CP: 1.27D+00 9.71D-01 1.06D+00 7.73D-01 8.21D-01 E= -3665.93554873065 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3665.93554873067 IErMin=16 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 6.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-06 0.436D-04 0.129D-04-0.674D-04-0.241D-03-0.480D-03 Coeff-Com: 0.867D-03 0.245D-02 0.453D-02-0.186D-02-0.247D-01-0.261D-01 Coeff-Com: 0.100D-01 0.802D-01 0.328D+00 0.627D+00 Coeff: -0.560D-06 0.436D-04 0.129D-04-0.674D-04-0.241D-03-0.480D-03 Coeff: 0.867D-03 0.245D-02 0.453D-02-0.186D-02-0.247D-01-0.261D-01 Coeff: 0.100D-01 0.802D-01 0.328D+00 0.627D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=2.31D-07 DE= 2.73D-12 OVMax= 6.07D-07 SCF Done: E(UB3LYP) = -3665.93554873 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 2.5096 S= 1.1612 = 0.000000000000E+00 KE= 3.658846805012D+03 PE=-1.268970026167D+04 EE= 3.369484018639D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.5096, after 7.7730 Leave Link 502 at Wed Nov 1 11:03:19 2017, MaxMem= 16106127360 cpu: 1810.3 elap: 113.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:03:19 2017, MaxMem= 16106127360 cpu: 5.8 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:03:19 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:03:37 2017, MaxMem= 16106127360 cpu: 289.4 elap: 18.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.09720815D-04-1.42966518D-02 4.75056602D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000015922 -0.000032227 -0.000022589 2 16 -0.005897239 0.005409253 -0.003498320 3 16 0.003662564 0.006442724 -0.010554586 4 16 0.000427280 -0.013400331 -0.011522200 5 6 -0.003165120 0.021398038 -0.033291721 6 6 -0.022086117 -0.003788576 -0.016819739 7 6 -0.003643671 -0.010249055 -0.019728039 8 6 0.022096439 -0.003766385 0.016793613 9 16 -0.000425887 -0.013441088 0.011570506 10 16 0.005964571 0.005414439 0.003525818 11 6 0.003121668 0.021391418 0.033279372 12 6 0.003645248 -0.010284191 0.019695964 13 16 -0.003665297 0.006488202 0.010611906 14 1 0.000309977 0.000970635 -0.001316469 15 1 -0.000309259 0.000985968 0.001299362 16 1 0.008814276 -0.006737500 -0.005620478 17 1 0.001284566 -0.000036395 0.000043070 18 1 -0.001304260 -0.000037244 -0.000048716 19 1 -0.008813815 -0.006727684 0.005603246 ------------------------------------------------------------------- Cartesian Forces: Max 0.033291721 RMS 0.011214265 Leave Link 716 at Wed Nov 1 11:03:37 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032928238 RMS 0.006257066 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62571D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.11D-03 DEPred=-2.95D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.9122D+00 1.0668D+00 Trust test= 1.39D+00 RLast= 3.56D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00607 0.00608 0.00895 0.00925 Eigenvalues --- 0.00985 0.01079 0.01901 0.01903 0.01975 Eigenvalues --- 0.01976 0.01985 0.02150 0.02151 0.02163 Eigenvalues --- 0.02311 0.07246 0.08912 0.08943 0.08945 Eigenvalues --- 0.09001 0.09001 0.15290 0.15300 0.15956 Eigenvalues --- 0.15990 0.15992 0.15993 0.15996 0.16270 Eigenvalues --- 0.17298 0.17341 0.21179 0.22298 0.22303 Eigenvalues --- 0.22388 0.33955 0.33960 0.34286 0.34373 Eigenvalues --- 0.34393 0.35025 0.35028 0.35052 0.35055 Eigenvalues --- 0.35239 0.35401 0.36660 0.46387 0.46557 Eigenvalues --- 0.59338 RFO step: Lambda=-8.25016886D-03 EMin= 5.89854727D-03 Quartic linear search produced a step of 1.22498. Iteration 1 RMS(Cart)= 0.05064267 RMS(Int)= 0.00160175 Iteration 2 RMS(Cart)= 0.00137126 RMS(Int)= 0.00109657 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00109657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109657 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48366 0.00779 0.01944 0.07633 0.09508 4.57874 R2 4.49708 0.00601 0.01437 0.06375 0.07768 4.57476 R3 4.51848 0.00437 0.00999 0.04931 0.05860 4.57709 R4 4.51818 0.00438 0.01000 0.04949 0.05879 4.57697 R5 4.48340 0.00780 0.01946 0.07649 0.09527 4.57867 R6 4.49686 0.00602 0.01438 0.06388 0.07781 4.57468 R7 3.20539 0.00399 0.00193 0.00795 0.01047 3.21585 R8 3.18844 0.01040 0.00516 0.02223 0.02775 3.21620 R9 3.17978 0.01412 0.00742 0.02880 0.03680 3.21657 R10 2.54598 0.03293 0.01528 0.04398 0.06028 2.60626 R11 2.09400 -0.01156 -0.00068 -0.02784 -0.02851 2.06548 R12 2.54600 0.03292 0.01528 0.04398 0.06027 2.60627 R13 2.06142 -0.00126 -0.00019 -0.00351 -0.00369 2.05773 R14 2.56051 0.02569 0.01126 0.03317 0.04508 2.60559 R15 2.05910 -0.00020 0.00022 -0.00146 -0.00124 2.05786 R16 3.17961 0.01418 0.00745 0.02894 0.03696 3.21657 R17 2.06147 -0.00128 -0.00019 -0.00355 -0.00374 2.05774 R18 3.20518 0.00406 0.00195 0.00810 0.01063 3.21582 R19 2.09405 -0.01157 -0.00068 -0.02787 -0.02855 2.06549 R20 3.18824 0.01047 0.00519 0.02239 0.02795 3.21618 R21 2.05916 -0.00023 0.00021 -0.00151 -0.00130 2.05787 A1 1.53799 -0.00212 0.03538 -0.01151 0.02600 1.56399 A2 1.53798 -0.00257 0.03419 -0.01157 0.02484 1.56282 A3 1.48224 0.00514 0.01174 -0.00789 0.00572 1.48796 A4 1.73917 -0.00069 -0.10255 0.04001 -0.06300 1.67617 A5 2.95913 0.00344 0.08687 -0.03855 0.04796 3.00708 A6 1.54234 -0.00292 0.03354 -0.01522 0.02079 1.56312 A7 1.73852 -0.00032 -0.10084 0.04185 -0.06004 1.67848 A8 2.95907 0.00344 0.08686 -0.03854 0.04796 3.00703 A9 1.48523 0.00432 0.01117 -0.00920 0.00314 1.48837 A10 2.95335 0.00404 0.08761 -0.03472 0.05249 3.00585 A11 1.48221 0.00514 0.01174 -0.00786 0.00574 1.48795 A12 1.73853 -0.00032 -0.10084 0.04184 -0.06006 1.67847 A13 1.53799 -0.00257 0.03419 -0.01161 0.02482 1.56281 A14 1.54230 -0.00292 0.03354 -0.01522 0.02080 1.56310 A15 1.53791 -0.00212 0.03537 -0.01152 0.02600 1.56391 A16 1.81063 0.00252 -0.01312 0.00775 -0.00704 1.80359 A17 1.81359 0.00065 -0.01319 0.00545 -0.00881 1.80478 A18 1.81774 -0.00097 -0.01331 0.00294 -0.01208 1.80565 A19 2.16669 -0.00529 0.00577 -0.00733 -0.00096 2.16574 A20 2.06555 -0.00211 -0.00198 -0.01772 -0.02016 2.04538 A21 2.05035 0.00744 -0.00402 0.02616 0.02167 2.07202 A22 2.14631 -0.00133 0.00810 0.00632 0.01502 2.16134 A23 2.04021 0.00087 -0.00060 0.00075 -0.00031 2.03990 A24 2.09622 0.00049 -0.00768 -0.00616 -0.01429 2.08193 A25 2.15534 -0.00276 0.00706 0.00038 0.00773 2.16307 A26 2.05060 -0.00028 -0.00047 -0.00668 -0.00753 2.04307 A27 2.07628 0.00309 -0.00689 0.00794 0.00067 2.07694 A28 2.14625 -0.00131 0.00811 0.00636 0.01507 2.16132 A29 2.09628 0.00047 -0.00768 -0.00620 -0.01434 2.08194 A30 2.04021 0.00087 -0.00059 0.00075 -0.00030 2.03991 A31 1.81787 -0.00100 -0.01332 0.00286 -0.01218 1.80569 A32 1.81080 0.00249 -0.01314 0.00763 -0.00718 1.80363 A33 2.16661 -0.00527 0.00577 -0.00727 -0.00089 2.16572 A34 2.05041 0.00742 -0.00403 0.02611 0.02161 2.07202 A35 2.06557 -0.00212 -0.00198 -0.01773 -0.02017 2.04540 A36 2.15526 -0.00274 0.00707 0.00043 0.00779 2.16305 A37 2.07634 0.00308 -0.00691 0.00789 0.00061 2.07695 A38 2.05062 -0.00028 -0.00046 -0.00668 -0.00753 2.04309 A39 1.81374 0.00062 -0.01320 0.00535 -0.00892 1.80482 D1 -1.75182 0.00061 0.10052 -0.03664 0.06415 -1.68767 D2 2.98798 0.00339 0.07005 -0.02214 0.04436 3.03234 D3 -0.00959 0.00024 -0.00558 0.00691 0.00134 -0.00825 D4 1.51269 -0.00142 0.04333 -0.01018 0.03301 1.54571 D5 -0.88740 0.00055 0.04878 -0.00551 0.04410 -0.84330 D6 2.98999 0.00296 0.06929 -0.02380 0.04258 3.03257 D7 -1.75431 0.00053 0.10061 -0.03458 0.06657 -1.68774 D8 1.51464 -0.00191 0.04244 -0.01174 0.03119 1.54584 D9 -0.88040 0.00087 0.04645 -0.02255 0.02445 -0.85596 D10 -0.01261 0.00029 -0.00497 0.00926 0.00435 -0.00826 D11 -1.75417 0.00084 0.10372 -0.03248 0.07115 -1.68302 D12 2.99012 0.00280 0.07114 -0.02176 0.04600 3.03612 D13 -0.88467 0.00081 0.04980 -0.01187 0.03848 -0.84618 D14 -0.01127 0.00014 -0.00397 0.00923 0.00546 -0.00581 D15 1.51099 -0.00110 0.04593 -0.00794 0.03807 1.54906 D16 -0.01098 0.00014 -0.00398 0.00923 0.00546 -0.00551 D17 1.51137 -0.00110 0.04594 -0.00794 0.03807 1.54944 D18 -0.88451 0.00081 0.04975 -0.01193 0.03837 -0.84613 D19 -1.75387 0.00084 0.10371 -0.03248 0.07115 -1.68272 D20 2.99050 0.00280 0.07115 -0.02176 0.04600 3.03650 D21 1.51298 -0.00142 0.04333 -0.01014 0.03304 1.54602 D22 -0.88742 0.00055 0.04865 -0.00554 0.04394 -0.84349 D23 -0.00929 0.00024 -0.00558 0.00691 0.00134 -0.00795 D24 2.98829 0.00339 0.07005 -0.02213 0.04437 3.03266 D25 -1.75154 0.00061 0.10052 -0.03663 0.06417 -1.68737 D26 -0.88042 0.00087 0.04631 -0.02260 0.02425 -0.85617 D27 -0.01232 0.00029 -0.00499 0.00926 0.00433 -0.00799 D28 1.51497 -0.00191 0.04242 -0.01174 0.03116 1.54613 D29 -1.75401 0.00053 0.10059 -0.03459 0.06654 -1.68748 D30 2.99027 0.00296 0.06927 -0.02378 0.04257 3.03285 D31 0.03883 -0.00124 0.01911 -0.03050 -0.01154 0.02729 D32 -3.14079 0.00008 0.01065 0.00560 0.01593 -3.12486 D33 0.04728 -0.00145 0.01895 -0.03524 -0.01643 0.03085 D34 3.14109 0.00014 0.01076 0.00559 0.01621 -3.12588 D35 0.03968 -0.00103 0.01743 -0.03161 -0.01465 0.02503 D36 -3.13407 -0.00007 0.01044 0.00098 0.01134 -3.12273 D37 -0.05715 0.00169 -0.02701 0.04537 0.01875 -0.03841 D38 3.11754 0.00070 -0.01994 0.01164 -0.00812 3.10942 D39 3.12216 0.00057 -0.01865 0.01044 -0.00827 3.11389 D40 0.01366 -0.00043 -0.01157 -0.02329 -0.03513 -0.02147 D41 -0.05715 0.00169 -0.02701 0.04537 0.01874 -0.03840 D42 3.12210 0.00057 -0.01866 0.01044 -0.00828 3.11382 D43 3.11760 0.00070 -0.01992 0.01164 -0.00810 3.10950 D44 0.01365 -0.00043 -0.01157 -0.02329 -0.03512 -0.02147 D45 -0.06893 0.00216 -0.02813 0.05155 0.02361 -0.04532 D46 3.12105 0.00065 -0.01999 0.01053 -0.00944 3.11161 D47 3.12111 0.00065 -0.01998 0.01053 -0.00943 3.11168 D48 0.02790 -0.00087 -0.01184 -0.03048 -0.04248 -0.01458 D49 0.03942 -0.00103 0.01743 -0.03161 -0.01465 0.02477 D50 -3.13428 -0.00007 0.01046 0.00098 0.01136 -3.12292 D51 0.03856 -0.00124 0.01911 -0.03050 -0.01154 0.02702 D52 -3.14099 0.00008 0.01066 0.00560 0.01594 -3.12505 D53 0.04702 -0.00145 0.01897 -0.03523 -0.01642 0.03060 D54 3.14089 0.00014 0.01079 0.00559 0.01624 -3.12605 Item Value Threshold Converged? Maximum Force 0.032928 0.000450 NO RMS Force 0.006257 0.000300 NO Maximum Displacement 0.165255 0.001800 NO RMS Displacement 0.050949 0.001200 NO Predicted change in Energy=-6.562542D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:03:37 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289962 26.027335 -4.496647 2 16 0 20.694798 27.648044 -6.251689 3 16 0 20.438795 24.246412 -6.129660 4 16 0 17.910882 26.191707 -4.920295 5 6 0 22.367141 27.941445 -6.136974 6 6 0 17.377791 27.313171 -3.756075 7 6 0 20.366039 22.834754 -5.181753 8 6 0 23.202159 27.313327 -5.236789 9 16 0 22.668989 26.191498 -4.072962 10 16 0 19.885270 27.647982 -2.741566 11 6 0 18.212884 27.941184 -2.855878 12 6 0 20.214062 22.834797 -3.811336 13 16 0 20.140977 24.246532 -2.863586 14 1 0 20.431205 21.882330 -5.705680 15 1 0 20.149047 21.882402 -3.287328 16 1 0 17.784485 28.667708 -2.160671 17 1 0 16.312560 27.538495 -3.741156 18 1 0 24.267376 27.538751 -5.251496 19 1 0 22.795573 28.668152 -6.831960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.422966 0.000000 3 S 2.420861 3.413433 0.000000 4 S 2.422090 3.412289 3.411317 0.000000 5 C 3.266369 1.701756 4.167954 4.939650 0.000000 6 C 3.268418 4.164465 4.940512 1.702138 5.563904 7 C 3.266149 4.941721 1.701940 4.167168 5.567329 8 C 3.268406 2.725604 4.223667 5.418101 1.379174 9 S 2.422030 3.281128 3.603765 4.832966 2.722787 10 S 2.422928 3.602263 4.832830 3.281128 4.215994 11 C 3.266373 4.216321 5.415133 2.722809 5.293718 12 C 3.266146 5.417913 2.723561 4.219393 6.010175 13 S 2.420815 4.832830 3.279624 3.603760 5.415096 14 H 4.320044 5.797505 2.401813 5.053671 6.375480 15 H 4.320044 6.505990 3.708281 5.123093 7.053540 16 H 4.325016 5.123092 6.507388 3.709728 6.110580 17 H 4.321353 5.051612 5.793839 2.399757 6.523823 18 H 4.321342 3.711555 5.125299 6.506092 2.134742 19 H 4.325008 2.406364 5.059586 5.800643 1.093006 6 7 8 9 10 6 C 0.000000 7 C 5.569416 0.000000 8 C 6.009640 5.301341 0.000000 9 S 5.418057 4.219090 1.702135 0.000000 10 S 2.725578 5.417823 4.164119 3.412192 0.000000 11 C 1.379179 6.010107 5.563795 4.939592 1.701737 12 C 5.301256 1.378818 5.569369 4.166840 4.941585 13 S 4.223270 2.723539 4.940461 3.411206 3.413230 14 H 6.528272 1.088971 6.115045 5.122731 6.505902 15 H 6.114968 2.131410 6.528157 5.053280 5.797356 16 H 2.132014 7.057954 6.375582 5.800591 2.406362 17 H 1.088903 6.374259 7.053665 6.506049 3.711525 18 H 7.053619 6.111700 1.088907 2.399765 5.051192 19 H 6.375688 6.531030 2.132002 3.709704 5.122688 11 12 13 14 15 11 C 0.000000 12 C 5.567118 0.000000 13 S 4.167500 1.701930 0.000000 14 H 7.053512 2.131404 3.708259 0.000000 15 H 6.375242 1.088975 2.401818 2.434756 0.000000 16 H 1.093013 6.530727 5.059046 8.100221 7.273300 17 H 2.134738 6.111580 5.124834 7.267378 6.849524 18 H 6.523635 6.374214 5.793789 6.849642 7.267247 19 H 6.110544 7.058073 6.507349 7.273660 8.100304 16 17 18 19 16 H 0.000000 17 H 2.437133 0.000000 18 H 7.270187 8.096926 0.000000 19 H 6.850689 7.270396 2.437132 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4181197 0.4177240 0.3168848 Leave Link 202 at Wed Nov 1 11:03:37 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.5878321922 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 11:03:38 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:03:38 2017, MaxMem= 16106127360 cpu: 8.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:03:38 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= -0.012827 -0.002376 -0.057499 Rot= 1.000000 0.000002 0.000753 0.000001 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.5222 S= 1.1650 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.98140416255 Leave Link 401 at Wed Nov 1 11:03:41 2017, MaxMem= 16106127360 cpu: 37.4 elap: 2.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.93199149783 DIIS: error= 6.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.93199149783 IErMin= 1 ErrMin= 6.05D-03 ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.436 Goal= None Shift= 0.000 GapD= 0.385 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=3.13D-01 OVMax= 3.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.11D-03 CP: 9.87D-01 E= -3665.94101373152 Delta-E= -0.009022233694 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.94101373152 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 3.98D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.874D-01 0.913D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.862D-01 0.914D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=1.99D-02 DE=-9.02D-03 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-04 CP: 9.88D-01 9.53D-01 E= -3665.94025401516 Delta-E= 0.000759716361 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.94101373152 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-03 BMatP= 3.21D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.379D-02 0.617D+00 0.387D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.634D-03 0.640D+00 0.360D+00 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=7.34D-03 DE= 7.60D-04 OVMax= 1.61D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-04 CP: 9.88D-01 9.75D-01 8.14D-01 E= -3665.94104769793 Delta-E= -0.000793682769 Rises=F Damp=F DIIS: error= 3.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.94104769793 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 3.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 3.21D-03 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.110D-01 0.432D+00 0.362D+00 0.217D+00 Coeff-En: 0.000D+00 0.255D+00 0.314D+00 0.432D+00 Coeff: -0.165D-02 0.281D+00 0.321D+00 0.399D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=1.52D-02 DE=-7.94D-04 OVMax= 1.65D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 9.87D-01 9.98D-01 5.24D-01 2.61D-01 E= -3665.94099860747 Delta-E= 0.000049090458 Rises=F Damp=F DIIS: error= 3.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3665.94104769793 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-03 BMatP= 3.21D-03 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.745D-02 0.175D+00 0.180D+00 0.385D+00 0.268D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.508D+00 0.492D+00 Coeff: -0.113D-02 0.265D-01 0.273D-01 0.489D+00 0.458D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=9.04D-03 DE= 4.91D-05 OVMax= 8.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.58D-05 CP: 9.88D-01 9.87D-01 6.68D-01 2.74D-01 3.70D-01 E= -3665.94189222157 Delta-E= -0.000893614096 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.94189222157 IErMin= 6 ErrMin= 5.62D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 3.21D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 EnCoef did 5 forward-backward iterations Coeff-Com: 0.160D-03-0.605D-01-0.731D-01 0.306D+00 0.323D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.581D-01 0.223D-01 0.920D+00 Coeff: 0.159D-03-0.602D-01-0.727D-01 0.304D+00 0.321D+00 0.507D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=1.58D-03 DE=-8.94D-04 OVMax= 3.03D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 9.87D-01 9.89D-01 6.84D-01 5.38D-01 4.84D-01 CP: 6.12D-01 E= -3665.94198149076 Delta-E= -0.000089269192 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.94198149076 IErMin= 7 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.122D-02-0.638D-01-0.638D-01 0.853D-01 0.128D+00 0.262D+00 Coeff-Com: 0.651D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.122D-02-0.638D-01-0.637D-01 0.852D-01 0.128D+00 0.262D+00 Coeff: 0.652D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.08D-04 DE=-8.93D-05 OVMax= 1.08D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 9.88D-01 9.88D-01 6.98D-01 5.51D-01 5.31D-01 CP: 6.74D-01 9.35D-01 E= -3665.94198402776 Delta-E= -0.000002536996 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.94198402776 IErMin= 8 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.154D-01-0.102D-01-0.297D-01-0.587D-02 0.111D-01 Coeff-Com: 0.346D+00 0.703D+00 Coeff: 0.527D-03-0.154D-01-0.102D-01-0.297D-01-0.587D-02 0.111D-01 Coeff: 0.346D+00 0.703D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=1.84D-04 DE=-2.54D-06 OVMax= 3.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 9.88D-01 9.88D-01 7.00D-01 5.49D-01 5.51D-01 CP: 6.89D-01 9.99D-01 8.63D-01 E= -3665.94198453266 Delta-E= -0.000000504903 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.94198453266 IErMin= 9 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-04 0.572D-02 0.837D-02-0.303D-01-0.270D-01-0.456D-01 Coeff-Com: 0.440D-01 0.325D+00 0.720D+00 Coeff: 0.543D-04 0.572D-02 0.837D-02-0.303D-01-0.270D-01-0.456D-01 Coeff: 0.440D-01 0.325D+00 0.720D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=7.08D-05 DE=-5.05D-07 OVMax= 1.43D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.88D-01 9.88D-01 6.98D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.08D+00 1.00D+00 7.88D-01 E= -3665.94198458991 Delta-E= -0.000000057255 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.94198458991 IErMin=10 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.272D-02 0.315D-02-0.573D-02-0.685D-02-0.139D-01 Coeff-Com: -0.194D-01 0.971D-02 0.165D+00 0.865D+00 Coeff: -0.411D-04 0.272D-02 0.315D-02-0.573D-02-0.685D-02-0.139D-01 Coeff: -0.194D-01 0.971D-02 0.165D+00 0.865D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=4.17D-05 DE=-5.73D-08 OVMax= 8.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 9.88D-01 9.88D-01 6.99D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.08D+00 1.03D+00 8.83D-01 1.08D+00 E= -3665.94198459678 Delta-E= -0.000000006864 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.94198459678 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 8.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.603D-03 0.384D-03 0.203D-02 0.802D-03-0.361D-03 Coeff-Com: -0.205D-01-0.610D-01-0.421D-01 0.601D+00 0.519D+00 Coeff: -0.393D-04 0.603D-03 0.384D-03 0.203D-02 0.802D-03-0.361D-03 Coeff: -0.205D-01-0.610D-01-0.421D-01 0.601D+00 0.519D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=1.76D-05 DE=-6.86D-09 OVMax= 3.44D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 9.88D-01 9.88D-01 6.99D-01 5.48D-01 5.45D-01 CP: 6.99D-01 1.08D+00 1.04D+00 9.05D-01 1.35D+00 CP: 6.59D-01 E= -3665.94198460087 Delta-E= -0.000000004092 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.94198460087 IErMin=12 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-10 BMatP= 8.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-05-0.945D-03-0.126D-02 0.323D-02 0.337D-02 0.588D-02 Coeff-Com: 0.301D-02-0.281D-01-0.865D-01-0.121D+00 0.119D+00 0.110D+01 Coeff: 0.583D-05-0.945D-03-0.126D-02 0.323D-02 0.337D-02 0.588D-02 Coeff: 0.301D-02-0.281D-01-0.865D-01-0.121D+00 0.119D+00 0.110D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.29D-05 DE=-4.09D-09 OVMax= 2.88D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.88D-01 9.88D-01 6.98D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.09D+00 1.05D+00 9.22D-01 1.50D+00 CP: 8.99D-01 1.21D+00 E= -3665.94198460176 Delta-E= -0.000000000892 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.94198460176 IErMin=13 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 6.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-05-0.399D-03-0.517D-03 0.107D-02 0.121D-02 0.224D-02 Coeff-Com: 0.312D-02-0.568D-02-0.296D-01-0.100D+00-0.141D-01 0.429D+00 Coeff-Com: 0.714D+00 Coeff: 0.538D-05-0.399D-03-0.517D-03 0.107D-02 0.121D-02 0.224D-02 Coeff: 0.312D-02-0.568D-02-0.296D-01-0.100D+00-0.141D-01 0.429D+00 Coeff: 0.714D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=2.37D-06 DE=-8.92D-10 OVMax= 6.53D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 9.88D-01 9.88D-01 6.98D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.09D+00 1.04D+00 9.25D-01 1.54D+00 CP: 9.14D-01 1.40D+00 8.21D-01 E= -3665.94198460178 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.94198460178 IErMin=14 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-05-0.594D-04-0.649D-04 0.207D-04 0.970D-04 0.200D-03 Coeff-Com: 0.146D-02 0.198D-02-0.125D-02-0.341D-01-0.351D-01 0.461D-01 Coeff-Com: 0.413D+00 0.608D+00 Coeff: 0.194D-05-0.594D-04-0.649D-04 0.207D-04 0.970D-04 0.200D-03 Coeff: 0.146D-02 0.198D-02-0.125D-02-0.341D-01-0.351D-01 0.461D-01 Coeff: 0.413D+00 0.608D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.13D-06 DE=-1.46D-11 OVMax= 2.55D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 9.88D-01 9.88D-01 6.98D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.09D+00 1.04D+00 9.25D-01 1.54D+00 CP: 9.27D-01 1.42D+00 9.82D-01 6.66D-01 E= -3665.94198460183 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.94198460183 IErMin=15 ErrMin= 6.07D-08 ErrMax= 6.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 4.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-06 0.288D-04 0.495D-04-0.182D-03-0.147D-03-0.276D-03 Coeff-Com: 0.477D-03 0.236D-02 0.451D-02-0.423D-02-0.228D-01-0.476D-01 Coeff-Com: 0.139D+00 0.403D+00 0.526D+00 Coeff: 0.392D-06 0.288D-04 0.495D-04-0.182D-03-0.147D-03-0.276D-03 Coeff: 0.477D-03 0.236D-02 0.451D-02-0.423D-02-0.228D-01-0.476D-01 Coeff: 0.139D+00 0.403D+00 0.526D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=6.17D-07 DE=-5.64D-11 OVMax= 9.33D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 9.88D-01 9.88D-01 6.98D-01 5.47D-01 5.45D-01 CP: 6.99D-01 1.09D+00 1.05D+00 9.25D-01 1.54D+00 CP: 9.27D-01 1.43D+00 1.00D+00 7.91D-01 6.22D-01 E= -3665.94198460187 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.94198460187 IErMin=16 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-08 0.225D-04 0.343D-04-0.100D-03-0.925D-04-0.176D-03 Coeff-Com: 0.757D-04 0.979D-03 0.259D-02 0.285D-02-0.857D-02-0.309D-01 Coeff-Com: 0.175D-01 0.138D+00 0.285D+00 0.593D+00 Coeff: -0.598D-08 0.225D-04 0.343D-04-0.100D-03-0.925D-04-0.176D-03 Coeff: 0.757D-04 0.979D-03 0.259D-02 0.285D-02-0.857D-02-0.309D-01 Coeff: 0.175D-01 0.138D+00 0.285D+00 0.593D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.14D-07 DE=-4.00D-11 OVMax= 3.87D-07 SCF Done: E(UB3LYP) = -3665.94198460 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.6635 S= 1.2069 = 0.000000000000E+00 KE= 3.658355301028D+03 PE=-1.263361826524D+04 EE= 3.341733147413D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.6635, after 8.1978 Leave Link 502 at Wed Nov 1 11:05:32 2017, MaxMem= 16106127360 cpu: 1773.1 elap: 111.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:05:32 2017, MaxMem= 16106127360 cpu: 5.9 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:05:32 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:05:50 2017, MaxMem= 16106127360 cpu: 294.5 elap: 18.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 8.93913876D-05-2.80978664D-03 2.33140865D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000005162 0.000271935 -0.000005443 2 16 -0.002622779 0.000146733 0.001291716 3 16 0.001629971 0.002533715 -0.000963833 4 16 0.001240541 -0.002855417 -0.000861118 5 6 0.001903077 0.002201167 -0.004782899 6 6 -0.001393112 0.000389185 -0.002400275 7 6 -0.002042284 -0.001290555 -0.002466621 8 6 0.001392744 0.000387091 0.002398527 9 16 -0.001235724 -0.002855407 0.000867207 10 16 0.002633517 0.000147558 -0.001284687 11 6 -0.001913284 0.002201602 0.004778205 12 6 0.002040173 -0.001292537 0.002461769 13 16 -0.001627049 0.002533745 0.000971642 14 1 -0.000516427 0.000441411 -0.000646547 15 1 0.000516967 0.000444127 0.000645401 16 1 0.001968586 -0.002104639 -0.000850516 17 1 0.000216638 0.000401218 -0.000686193 18 1 -0.000219547 0.000400635 0.000686577 19 1 -0.001966845 -0.002101566 0.000847087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782899 RMS 0.001784317 Leave Link 716 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797645 RMS 0.001031348 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10313D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.44D-03 DEPred=-6.56D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 1.9122D+00 1.1252D+00 Trust test= 9.81D-01 RLast= 3.75D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00591 0.00604 0.00694 0.00706 Eigenvalues --- 0.00731 0.01061 0.01877 0.01882 0.01975 Eigenvalues --- 0.01976 0.01983 0.02151 0.02156 0.02191 Eigenvalues --- 0.02327 0.08581 0.08904 0.08916 0.08937 Eigenvalues --- 0.09003 0.09006 0.15450 0.15474 0.15935 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16136 Eigenvalues --- 0.17735 0.17755 0.20759 0.22307 0.22310 Eigenvalues --- 0.22329 0.33949 0.33961 0.34313 0.34425 Eigenvalues --- 0.34435 0.34970 0.35028 0.35046 0.35055 Eigenvalues --- 0.35202 0.35401 0.35464 0.46427 0.46629 Eigenvalues --- 0.52673 RFO step: Lambda=-9.84031639D-04 EMin= 5.41874739D-03 Quartic linear search produced a step of 0.07009. Iteration 1 RMS(Cart)= 0.01704672 RMS(Int)= 0.00024875 Iteration 2 RMS(Cart)= 0.00020374 RMS(Int)= 0.00011911 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011911 ITry= 1 IFail=0 DXMaxC= 5.54D-02 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57874 -0.00127 0.00666 -0.02272 -0.01607 4.56267 R2 4.57476 -0.00114 0.00544 -0.02027 -0.01479 4.55997 R3 4.57709 -0.00132 0.00411 -0.01991 -0.01582 4.56127 R4 4.57697 -0.00132 0.00412 -0.01988 -0.01577 4.56120 R5 4.57867 -0.00127 0.00668 -0.02270 -0.01603 4.56264 R6 4.57468 -0.00114 0.00545 -0.02023 -0.01475 4.55993 R7 3.21585 0.00103 0.00073 0.00142 0.00217 3.21802 R8 3.21620 0.00123 0.00195 0.00037 0.00229 3.21849 R9 3.21657 0.00134 0.00258 -0.00073 0.00186 3.21843 R10 2.60626 0.00346 0.00422 0.00005 0.00430 2.61056 R11 2.06548 -0.00271 -0.00200 -0.00447 -0.00647 2.05901 R12 2.60627 0.00346 0.00422 0.00005 0.00429 2.61056 R13 2.05773 -0.00014 -0.00026 -0.00008 -0.00033 2.05740 R14 2.60559 0.00380 0.00316 0.00236 0.00547 2.61106 R15 2.05786 -0.00011 -0.00009 -0.00031 -0.00040 2.05746 R16 3.21657 0.00135 0.00259 -0.00074 0.00186 3.21843 R17 2.05774 -0.00014 -0.00026 -0.00008 -0.00034 2.05740 R18 3.21582 0.00104 0.00075 0.00144 0.00219 3.21801 R19 2.06549 -0.00271 -0.00200 -0.00448 -0.00648 2.05901 R20 3.21618 0.00123 0.00196 0.00037 0.00230 3.21849 R21 2.05787 -0.00011 -0.00009 -0.00031 -0.00040 2.05746 A1 1.56399 -0.00101 0.00182 0.00240 0.00440 1.56840 A2 1.56282 -0.00096 0.00174 0.00277 0.00467 1.56750 A3 1.48796 0.00166 0.00040 0.00968 0.01022 1.49818 A4 1.67617 0.00019 -0.00442 -0.01781 -0.02225 1.65392 A5 3.00708 0.00102 0.00336 0.01999 0.02338 3.03046 A6 1.56312 -0.00097 0.00146 0.00258 0.00429 1.56741 A7 1.67848 0.00014 -0.00421 -0.01781 -0.02216 1.65631 A8 3.00703 0.00102 0.00336 0.01999 0.02339 3.03042 A9 1.48837 0.00169 0.00022 0.01026 0.01050 1.49888 A10 3.00585 0.00102 0.00368 0.01995 0.02366 3.02950 A11 1.48795 0.00166 0.00040 0.00968 0.01023 1.49818 A12 1.67847 0.00014 -0.00421 -0.01781 -0.02216 1.65631 A13 1.56281 -0.00096 0.00174 0.00278 0.00468 1.56749 A14 1.56310 -0.00097 0.00146 0.00259 0.00429 1.56740 A15 1.56391 -0.00100 0.00182 0.00242 0.00442 1.56833 A16 1.80359 -0.00046 -0.00049 -0.00498 -0.00573 1.79785 A17 1.80478 -0.00065 -0.00062 -0.00564 -0.00646 1.79832 A18 1.80565 -0.00082 -0.00085 -0.00549 -0.00661 1.79905 A19 2.16574 -0.00051 -0.00007 0.00055 0.00024 2.16598 A20 2.04538 -0.00090 -0.00141 -0.00377 -0.00520 2.04019 A21 2.07202 0.00142 0.00152 0.00342 0.00492 2.07694 A22 2.16134 0.00017 0.00105 0.00149 0.00233 2.16367 A23 2.03990 -0.00032 -0.00002 -0.00148 -0.00149 2.03841 A24 2.08193 0.00016 -0.00100 0.00009 -0.00090 2.08104 A25 2.16307 -0.00018 0.00054 0.00134 0.00153 2.16461 A26 2.04307 -0.00066 -0.00053 -0.00346 -0.00400 2.03908 A27 2.07694 0.00085 0.00005 0.00245 0.00249 2.07943 A28 2.16132 0.00017 0.00106 0.00149 0.00234 2.16366 A29 2.08194 0.00015 -0.00100 0.00009 -0.00090 2.08104 A30 2.03991 -0.00032 -0.00002 -0.00149 -0.00150 2.03841 A31 1.80569 -0.00082 -0.00085 -0.00550 -0.00663 1.79906 A32 1.80363 -0.00047 -0.00050 -0.00499 -0.00576 1.79787 A33 2.16572 -0.00051 -0.00006 0.00055 0.00026 2.16598 A34 2.07202 0.00141 0.00151 0.00342 0.00492 2.07694 A35 2.04540 -0.00090 -0.00141 -0.00378 -0.00520 2.04019 A36 2.16305 -0.00018 0.00055 0.00135 0.00154 2.16459 A37 2.07695 0.00084 0.00004 0.00245 0.00249 2.07944 A38 2.04309 -0.00066 -0.00053 -0.00347 -0.00401 2.03908 A39 1.80482 -0.00065 -0.00063 -0.00565 -0.00648 1.79834 D1 -1.68767 0.00001 0.00450 0.02724 0.03179 -1.65588 D2 3.03234 0.00096 0.00311 0.02470 0.02755 3.05989 D3 -0.00825 0.00020 0.00009 0.00902 0.00909 0.00084 D4 1.54571 -0.00060 0.00231 0.01437 0.01654 1.56224 D5 -0.84330 0.00021 0.00309 0.02161 0.02472 -0.81858 D6 3.03257 0.00100 0.00298 0.02546 0.02830 3.06087 D7 -1.68774 0.00005 0.00467 0.02819 0.03293 -1.65481 D8 1.54584 -0.00056 0.00219 0.01518 0.01732 1.56316 D9 -0.85596 0.00020 0.00171 0.01654 0.01822 -0.83773 D10 -0.00826 0.00024 0.00030 0.00993 0.01022 0.00196 D11 -1.68302 -0.00002 0.00499 0.02680 0.03175 -1.65127 D12 3.03612 0.00097 0.00322 0.02444 0.02740 3.06351 D13 -0.84618 0.00018 0.00270 0.01811 0.02077 -0.82541 D14 -0.00581 0.00022 0.00038 0.00853 0.00893 0.00312 D15 1.54906 -0.00063 0.00267 0.01354 0.01613 1.56519 D16 -0.00551 0.00022 0.00038 0.00838 0.00877 0.00326 D17 1.54944 -0.00063 0.00267 0.01337 0.01596 1.56541 D18 -0.84613 0.00018 0.00269 0.01802 0.02067 -0.82546 D19 -1.68272 -0.00002 0.00499 0.02665 0.03160 -1.65112 D20 3.03650 0.00097 0.00322 0.02428 0.02723 3.06373 D21 1.54602 -0.00060 0.00232 0.01421 0.01638 1.56240 D22 -0.84349 0.00021 0.00308 0.02147 0.02457 -0.81891 D23 -0.00795 0.00020 0.00009 0.00886 0.00893 0.00098 D24 3.03266 0.00096 0.00311 0.02454 0.02739 3.06005 D25 -1.68737 0.00001 0.00450 0.02709 0.03164 -1.65573 D26 -0.85617 0.00020 0.00170 0.01640 0.01807 -0.83810 D27 -0.00799 0.00024 0.00030 0.00978 0.01007 0.00208 D28 1.54613 -0.00056 0.00218 0.01501 0.01716 1.56329 D29 -1.68748 0.00005 0.00466 0.02804 0.03278 -1.65470 D30 3.03285 0.00099 0.00298 0.02530 0.02814 3.06099 D31 0.02729 -0.00082 -0.00081 -0.03323 -0.03397 -0.00669 D32 -3.12486 -0.00028 0.00112 -0.01104 -0.00993 -3.13479 D33 0.03085 -0.00093 -0.00115 -0.03734 -0.03844 -0.00759 D34 -3.12588 -0.00028 0.00114 -0.01130 -0.01015 -3.13603 D35 0.02503 -0.00081 -0.00103 -0.03266 -0.03372 -0.00869 D36 -3.12273 -0.00040 0.00080 -0.01536 -0.01454 -3.13727 D37 -0.03841 0.00120 0.00131 0.04845 0.04988 0.01147 D38 3.10942 0.00077 -0.00057 0.03084 0.03033 3.13975 D39 3.11389 0.00066 -0.00058 0.02597 0.02542 3.13930 D40 -0.02147 0.00024 -0.00246 0.00836 0.00587 -0.01560 D41 -0.03840 0.00120 0.00131 0.04844 0.04987 0.01147 D42 3.11382 0.00066 -0.00058 0.02605 0.02549 3.13931 D43 3.10950 0.00077 -0.00057 0.03076 0.03026 3.13975 D44 -0.02147 0.00024 -0.00246 0.00837 0.00587 -0.01560 D45 -0.04532 0.00136 0.00165 0.05488 0.05663 0.01131 D46 3.11161 0.00071 -0.00066 0.02848 0.02786 3.13946 D47 3.11168 0.00071 -0.00066 0.02841 0.02778 3.13946 D48 -0.01458 0.00006 -0.00298 0.00201 -0.00099 -0.01556 D49 0.02477 -0.00081 -0.00103 -0.03252 -0.03358 -0.00882 D50 -3.12292 -0.00040 0.00080 -0.01530 -0.01447 -3.13739 D51 0.02702 -0.00082 -0.00081 -0.03309 -0.03383 -0.00682 D52 -3.12505 -0.00028 0.00112 -0.01097 -0.00987 -3.13492 D53 0.03060 -0.00093 -0.00115 -0.03720 -0.03830 -0.00770 D54 -3.12605 -0.00028 0.00114 -0.01123 -0.01009 -3.13614 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.055387 0.001800 NO RMS Displacement 0.017154 0.001200 NO Predicted change in Energy=-5.286447D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289985 26.027152 -4.496590 2 16 0 20.677459 27.662068 -6.230529 3 16 0 20.466098 24.260627 -6.130943 4 16 0 17.915900 26.162398 -4.910676 5 6 0 22.356089 27.932047 -6.134643 6 6 0 17.389474 27.307263 -3.764911 7 6 0 20.360725 22.849059 -5.183789 8 6 0 23.190489 27.307410 -5.227999 9 16 0 22.664035 26.162316 -4.082476 10 16 0 19.902563 27.661963 -2.762565 11 6 0 18.223907 27.931824 -2.858241 12 6 0 20.219340 22.849072 -3.809327 13 16 0 20.113815 24.260666 -2.862234 14 1 0 20.422392 21.898148 -5.710445 15 1 0 20.157775 21.898172 -3.282638 16 1 0 17.800360 28.654399 -2.161332 17 1 0 16.325572 27.538219 -3.755022 18 1 0 24.254375 27.538449 -5.237747 19 1 0 22.779640 28.654772 -6.831393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.414463 0.000000 3 S 2.413035 3.409456 0.000000 4 S 2.413719 3.408406 3.407241 0.000000 5 C 3.252788 1.702904 4.129335 4.934069 0.000000 6 C 3.253768 4.125046 4.934138 1.703120 5.538343 7 C 3.252310 4.935690 1.703152 4.126739 5.542776 8 C 3.253758 2.728767 4.185750 5.406758 1.381448 9 S 2.413684 3.287837 3.555779 4.819824 2.727301 10 S 2.414445 3.553483 4.820023 3.287842 4.178953 11 C 3.252789 4.179116 5.405153 2.727311 5.273494 12 C 3.252309 5.407126 2.728236 4.182933 5.984098 13 S 2.413012 4.820025 3.287637 3.555774 5.405135 14 H 4.305769 5.792954 2.400007 5.010584 6.350360 15 H 4.305768 6.494815 3.713367 5.085286 7.026675 16 H 4.307446 5.081415 6.493782 3.712454 6.087993 17 H 4.306950 5.008233 5.790645 2.399492 6.494985 18 H 4.306938 3.714193 5.088512 6.494364 2.136079 19 H 4.307444 2.401180 5.015139 5.792845 1.089581 6 7 8 9 10 6 C 0.000000 7 C 5.542304 0.000000 8 C 5.982675 5.280759 0.000000 9 S 5.406731 4.182798 1.703120 0.000000 10 S 2.728759 5.407058 4.124867 3.408348 0.000000 11 C 1.381450 5.984033 5.538283 4.934029 1.702898 12 C 5.280680 1.381715 5.542304 4.126588 4.935582 13 S 4.185525 2.728226 4.934107 3.407181 3.409308 14 H 6.499401 1.088761 6.095509 5.085113 6.494750 15 H 6.095436 2.135357 6.499357 5.010390 5.792831 16 H 2.134261 7.027993 6.346047 5.792806 2.401180 17 H 1.088727 6.349177 7.024957 6.494340 3.714182 18 H 7.024924 6.095392 1.088728 2.399495 5.007999 19 H 6.346100 6.501696 2.134257 3.712445 5.081202 11 12 13 14 15 11 C 0.000000 12 C 5.542623 0.000000 13 S 4.129063 1.703149 0.000000 14 H 7.026638 2.135353 3.713356 0.000000 15 H 6.350189 1.088762 2.400011 2.442185 0.000000 16 H 1.089582 6.501474 5.014801 8.069583 7.243020 17 H 2.136075 6.095283 5.088242 7.240028 6.835134 18 H 6.494870 6.349185 5.790609 6.835242 7.239980 19 H 6.087963 7.028098 6.493767 7.243280 8.069664 16 17 18 19 16 H 0.000000 17 H 2.441456 0.000000 18 H 7.236296 8.066250 0.000000 19 H 6.826617 7.236418 2.441460 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4217270 0.4212815 0.3187784 Leave Link 202 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1973.3274833354 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 8.3 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:05:51 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= -0.000167 -0.000986 -0.003410 Rot= 1.000000 -0.000003 0.000042 -0.000005 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.6648 S= 1.2073 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.97735910998 Leave Link 401 at Wed Nov 1 11:05:54 2017, MaxMem= 16106127360 cpu: 39.3 elap: 2.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.94124439331 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.94124439331 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-03 BMatP= 4.21D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.387 Goal= None Shift= 0.000 Gap= 0.437 Goal= None Shift= 0.000 GapD= 0.387 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.75D-04 MaxDP=2.50D-02 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.75D-04 CP: 1.00D+00 E= -3665.94247611888 Delta-E= -0.001231725567 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.94247611888 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.21D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.733D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.731D-02 0.993D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=5.85D-03 DE=-1.23D-03 OVMax= 4.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 9.96D-01 E= -3665.94244487371 Delta-E= 0.000031245174 Rises=F Damp=F DIIS: error= 7.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.94247611888 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 7.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.210D-01 0.661D+00 0.360D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.554D-02 0.643D+00 0.362D+00 Gap= 0.129 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=3.66D-03 DE= 3.12D-05 OVMax= 3.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.98D-05 CP: 1.00D+00 1.01D+00 7.24D-01 E= -3665.94249424593 Delta-E= -0.000049372225 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.94249424593 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 Coeff-Com: -0.160D-01 0.411D+00 0.337D+00 0.268D+00 Coeff-En: 0.000D+00 0.000D+00 0.309D+00 0.691D+00 Coeff: -0.461D-02 0.119D+00 0.317D+00 0.569D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.71D-05 MaxDP=3.54D-03 DE=-4.94D-05 OVMax= 4.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.64D-05 CP: 1.00D+00 1.03D+00 5.71D-01 3.30D-01 E= -3665.94242275947 Delta-E= 0.000071486466 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3665.94249424593 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.613D-02 0.115D+00 0.181D+00 0.502D+00 0.209D+00 Coeff-En: 0.000D+00 0.000D+00 0.546D-01 0.656D+00 0.290D+00 Coeff: -0.144D-02 0.269D-01 0.842D-01 0.620D+00 0.271D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=1.71D-03 DE= 7.15D-05 OVMax= 2.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.02D+00 6.72D-01 2.65D-01 3.13D-01 E= -3665.94251893401 Delta-E= -0.000096174544 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.94251893401 IErMin= 6 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.103D-02-0.630D-01-0.907D-01 0.398D+00 0.109D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.000D+00 0.720D+00 Coeff: 0.103D-02-0.628D-01-0.904D-01 0.398D+00 0.108D+00 0.646D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=7.53D-04 DE=-9.62D-05 OVMax= 8.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.02D+00 7.00D-01 6.28D-01 3.11D-01 CP: 7.15D-01 E= -3665.94252741887 Delta-E= -0.000008484862 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.94252741887 IErMin= 7 ErrMin= 5.55D-06 ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.417D-01-0.601D-01 0.130D+00 0.279D-01 0.292D+00 Coeff-Com: 0.650D+00 Coeff: 0.115D-02-0.417D-01-0.601D-01 0.130D+00 0.279D-01 0.292D+00 Coeff: 0.650D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=8.03D-05 DE=-8.48D-06 OVMax= 1.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.02D+00 7.09D-01 6.39D-01 3.32D-01 CP: 7.45D-01 8.59D-01 E= -3665.94252746404 Delta-E= -0.000000045164 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.94252746404 IErMin= 8 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.590D-03-0.216D-02-0.499D-01-0.180D-01-0.419D-01 Coeff-Com: 0.334D+00 0.779D+00 Coeff: 0.275D-03-0.590D-03-0.216D-02-0.499D-01-0.180D-01-0.419D-01 Coeff: 0.334D+00 0.779D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.34D-07 MaxDP=2.80D-05 DE=-4.52D-08 OVMax= 6.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.02D+00 7.10D-01 6.42D-01 3.36D-01 CP: 7.70D-01 1.00D+00 9.65D-01 E= -3665.94252747564 Delta-E= -0.000000011602 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.94252747564 IErMin= 9 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-04 0.592D-02 0.755D-02-0.442D-01-0.136D-01-0.617D-01 Coeff-Com: 0.872D-01 0.415D+00 0.604D+00 Coeff: -0.233D-04 0.592D-02 0.755D-02-0.442D-01-0.136D-01-0.617D-01 Coeff: 0.872D-01 0.415D+00 0.604D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.42D-05 DE=-1.16D-08 OVMax= 2.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.02D+00 7.09D-01 6.43D-01 3.32D-01 CP: 7.76D-01 1.06D+00 1.02D+00 6.62D-01 E= -3665.94252747730 Delta-E= -0.000000001658 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.94252747730 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-04 0.177D-02 0.254D-02-0.989D-02-0.243D-02-0.146D-01 Coeff-Com: -0.409D-02 0.555D-01 0.205D+00 0.766D+00 Coeff: -0.338D-04 0.177D-02 0.254D-02-0.989D-02-0.243D-02-0.146D-01 Coeff: -0.409D-02 0.555D-01 0.205D+00 0.766D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.73D-06 DE=-1.66D-09 OVMax= 9.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.05D-08 CP: 1.00D+00 1.02D+00 7.10D-01 6.42D-01 3.34D-01 CP: 7.74D-01 1.06D+00 1.05D+00 7.56D-01 9.51D-01 E= -3665.94252747755 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.94252747755 IErMin=11 ErrMin= 5.12D-07 ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.255D-03 0.467D-03 0.217D-03 0.341D-03-0.278D-04 Coeff-Com: -0.150D-01-0.255D-01 0.419D-01 0.488D+00 0.510D+00 Coeff: -0.175D-04 0.255D-03 0.467D-03 0.217D-03 0.341D-03-0.278D-04 Coeff: -0.150D-01-0.255D-01 0.419D-01 0.488D+00 0.510D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=2.85D-06 DE=-2.56D-10 OVMax= 4.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.02D+00 7.10D-01 6.42D-01 3.34D-01 CP: 7.75D-01 1.06D+00 1.06D+00 7.72D-01 1.09D+00 CP: 6.34D-01 E= -3665.94252747764 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.94252747764 IErMin=12 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-05-0.679D-03-0.936D-03 0.518D-02 0.136D-02 0.741D-02 Coeff-Com: -0.888D-02-0.472D-01-0.728D-01-0.174D-01 0.372D+00 0.762D+00 Coeff: 0.444D-05-0.679D-03-0.936D-03 0.518D-02 0.136D-02 0.741D-02 Coeff: -0.888D-02-0.472D-01-0.728D-01-0.174D-01 0.372D+00 0.762D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=1.93D-06 DE=-9.00D-11 OVMax= 5.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.02D+00 7.09D-01 6.42D-01 3.33D-01 CP: 7.75D-01 1.06D+00 1.06D+00 7.84D-01 1.17D+00 CP: 9.93D-01 9.25D-01 E= -3665.94252747762 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3665.94252747764 IErMin=13 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 6.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-05-0.443D-03-0.586D-03 0.285D-02 0.738D-03 0.417D-02 Coeff-Com: -0.251D-02-0.230D-01-0.484D-01-0.797D-01 0.123D+00 0.414D+00 Coeff-Com: 0.609D+00 Coeff: 0.580D-05-0.443D-03-0.586D-03 0.285D-02 0.738D-03 0.417D-02 Coeff: -0.251D-02-0.230D-01-0.484D-01-0.797D-01 0.123D+00 0.414D+00 Coeff: 0.609D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=7.26D-07 DE= 2.46D-11 OVMax= 1.46D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.02D+00 7.09D-01 6.42D-01 3.33D-01 CP: 7.75D-01 1.06D+00 1.06D+00 7.89D-01 1.20D+00 CP: 1.03D+00 1.11D+00 7.95D-01 E= -3665.94252747766 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.94252747766 IErMin=14 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-05-0.814D-04-0.683D-04 0.140D-03 0.579D-04 0.299D-03 Coeff-Com: 0.133D-02 0.269D-03-0.821D-02-0.441D-01-0.489D-01 0.655D-02 Coeff-Com: 0.414D+00 0.679D+00 Coeff: 0.268D-05-0.814D-04-0.683D-04 0.140D-03 0.579D-04 0.299D-03 Coeff: 0.133D-02 0.269D-03-0.821D-02-0.441D-01-0.489D-01 0.655D-02 Coeff: 0.414D+00 0.679D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.64D-07 DE=-4.37D-11 OVMax= 8.60D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.02D+00 7.09D-01 6.42D-01 3.33D-01 CP: 7.75D-01 1.06D+00 1.06D+00 7.92D-01 1.22D+00 CP: 1.07D+00 1.16D+00 1.06D+00 7.76D-01 E= -3665.94252747766 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3665.94252747766 IErMin=15 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 4.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-06 0.489D-04 0.846D-04-0.535D-03-0.128D-03-0.717D-03 Coeff-Com: 0.128D-02 0.508D-02 0.595D-02-0.656D-02-0.534D-01-0.850D-01 Coeff-Com: 0.101D+00 0.380D+00 0.653D+00 Coeff: 0.272D-06 0.489D-04 0.846D-04-0.535D-03-0.128D-03-0.717D-03 Coeff: 0.128D-02 0.508D-02 0.595D-02-0.656D-02-0.534D-01-0.850D-01 Coeff: 0.101D+00 0.380D+00 0.653D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=1.33D-07 DE= 1.82D-12 OVMax= 3.10D-07 SCF Done: E(UB3LYP) = -3665.94252748 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.6688 S= 1.2085 = 0.000000000000E+00 KE= 3.658373143448D+03 PE=-1.264515028644D+04 EE= 3.347507132183D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.6688, after 8.1963 Leave Link 502 at Wed Nov 1 11:07:38 2017, MaxMem= 16106127360 cpu: 1667.6 elap: 104.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:07:39 2017, MaxMem= 16106127360 cpu: 6.8 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:07:39 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:07:56 2017, MaxMem= 16106127360 cpu: 277.4 elap: 17.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.35631338D-05 3.22731973D-04 1.35348667D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000003237 0.000204867 -0.000002552 2 16 -0.001167413 -0.000551111 -0.000068421 3 16 -0.000148503 0.001065860 -0.000607697 4 16 0.000564817 -0.000738130 -0.001042544 5 6 0.000968431 0.001492197 -0.000975792 6 6 -0.000876962 -0.000196684 -0.000025309 7 6 0.000316158 -0.000937991 -0.000337723 8 6 0.000876555 -0.000196849 0.000025810 9 16 -0.000561619 -0.000738303 0.001044810 10 16 0.001170577 -0.000549213 0.000070934 11 6 -0.000971848 0.001490375 0.000974119 12 6 -0.000315534 -0.000937939 0.000335894 13 16 0.000149308 0.001064588 0.000610914 14 1 -0.000419239 0.000101317 -0.000220881 15 1 0.000418477 0.000102086 0.000220286 16 1 0.000502364 -0.000605577 0.000134218 17 1 0.000065196 0.000268435 -0.000332379 18 1 -0.000065820 0.000267743 0.000331730 19 1 -0.000501709 -0.000605669 -0.000135416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492197 RMS 0.000655589 Leave Link 716 at Wed Nov 1 11:07:56 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292777 RMS 0.000395263 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39526D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -5.43D-04 DEPred=-5.29D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.9122D+00 6.1879D-01 Trust test= 1.03D+00 RLast= 2.06D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00545 0.00580 0.00637 0.00641 Eigenvalues --- 0.00686 0.01670 0.01773 0.01871 0.01879 Eigenvalues --- 0.01976 0.01979 0.01984 0.02152 0.02158 Eigenvalues --- 0.02251 0.08430 0.08899 0.08906 0.08923 Eigenvalues --- 0.09008 0.09021 0.15432 0.15485 0.15530 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16008 Eigenvalues --- 0.17909 0.17934 0.20022 0.22251 0.22314 Eigenvalues --- 0.22314 0.32645 0.33959 0.33967 0.34317 Eigenvalues --- 0.34428 0.34478 0.35028 0.35040 0.35055 Eigenvalues --- 0.35057 0.35401 0.35582 0.46396 0.46598 Eigenvalues --- 0.49063 RFO step: Lambda=-2.54965997D-04 EMin= 4.94969777D-03 Quartic linear search produced a step of 0.05243. Iteration 1 RMS(Cart)= 0.02077606 RMS(Int)= 0.00019730 Iteration 2 RMS(Cart)= 0.00026091 RMS(Int)= 0.00004721 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004721 ITry= 1 IFail=0 DXMaxC= 6.63D-02 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56267 -0.00018 -0.00084 -0.00075 -0.00162 4.56105 R2 4.55997 -0.00012 -0.00078 -0.00004 -0.00082 4.55915 R3 4.56127 -0.00018 -0.00083 -0.00164 -0.00250 4.55877 R4 4.56120 -0.00017 -0.00083 -0.00159 -0.00244 4.55876 R5 4.56264 -0.00017 -0.00084 -0.00071 -0.00158 4.56106 R6 4.55993 -0.00012 -0.00077 0.00000 -0.00078 4.55915 R7 3.21802 0.00097 0.00011 0.00320 0.00333 3.22136 R8 3.21849 0.00098 0.00012 0.00352 0.00364 3.22213 R9 3.21843 0.00107 0.00010 0.00386 0.00398 3.22241 R10 2.61056 0.00129 0.00023 0.00342 0.00369 2.61425 R11 2.05901 -0.00051 -0.00034 -0.00291 -0.00325 2.05576 R12 2.61056 0.00129 0.00023 0.00342 0.00369 2.61425 R13 2.05740 -0.00001 -0.00002 -0.00018 -0.00020 2.05720 R14 2.61106 0.00107 0.00029 0.00242 0.00271 2.61378 R15 2.05746 -0.00001 -0.00002 -0.00019 -0.00021 2.05725 R16 3.21843 0.00107 0.00010 0.00387 0.00399 3.22242 R17 2.05740 -0.00001 -0.00002 -0.00019 -0.00020 2.05719 R18 3.21801 0.00097 0.00012 0.00322 0.00335 3.22136 R19 2.05901 -0.00051 -0.00034 -0.00291 -0.00325 2.05576 R20 3.21849 0.00099 0.00012 0.00353 0.00366 3.22214 R21 2.05746 -0.00001 -0.00002 -0.00019 -0.00021 2.05725 A1 1.56840 -0.00038 0.00023 -0.01005 -0.00976 1.55863 A2 1.56750 -0.00038 0.00025 -0.00998 -0.00969 1.55780 A3 1.49818 0.00039 0.00054 -0.00081 -0.00019 1.49799 A4 1.65392 0.00039 -0.00117 0.02334 0.02220 1.67612 A5 3.03046 -0.00004 0.00123 -0.01784 -0.01664 3.01382 A6 1.56741 -0.00040 0.00022 -0.01016 -0.00985 1.55756 A7 1.65631 0.00039 -0.00116 0.02299 0.02179 1.67810 A8 3.03042 -0.00004 0.00123 -0.01783 -0.01663 3.01379 A9 1.49888 0.00037 0.00055 -0.00120 -0.00062 1.49826 A10 3.02950 -0.00001 0.00124 -0.01737 -0.01617 3.01334 A11 1.49818 0.00039 0.00054 -0.00080 -0.00018 1.49800 A12 1.65631 0.00039 -0.00116 0.02299 0.02179 1.67810 A13 1.56749 -0.00038 0.00025 -0.00998 -0.00969 1.55779 A14 1.56740 -0.00040 0.00023 -0.01016 -0.00984 1.55755 A15 1.56833 -0.00038 0.00023 -0.01003 -0.00975 1.55858 A16 1.79785 0.00015 -0.00030 0.00309 0.00269 1.80054 A17 1.79832 0.00002 -0.00034 0.00255 0.00215 1.80047 A18 1.79905 -0.00003 -0.00035 0.00208 0.00163 1.80068 A19 2.16598 -0.00045 0.00001 -0.00345 -0.00344 2.16254 A20 2.04019 -0.00021 -0.00027 -0.00272 -0.00300 2.03719 A21 2.07694 0.00065 0.00026 0.00621 0.00646 2.08340 A22 2.16367 -0.00007 0.00012 -0.00099 -0.00087 2.16280 A23 2.03841 -0.00004 -0.00008 -0.00023 -0.00032 2.03809 A24 2.08104 0.00011 -0.00005 0.00126 0.00121 2.08224 A25 2.16461 -0.00021 0.00008 -0.00199 -0.00193 2.16268 A26 2.03908 -0.00011 -0.00021 -0.00138 -0.00159 2.03749 A27 2.07943 0.00031 0.00013 0.00340 0.00353 2.08296 A28 2.16366 -0.00007 0.00012 -0.00099 -0.00086 2.16279 A29 2.08104 0.00011 -0.00005 0.00126 0.00120 2.08225 A30 2.03841 -0.00004 -0.00008 -0.00024 -0.00032 2.03809 A31 1.79906 -0.00003 -0.00035 0.00207 0.00162 1.80068 A32 1.79787 0.00015 -0.00030 0.00306 0.00266 1.80053 A33 2.16598 -0.00044 0.00001 -0.00344 -0.00343 2.16255 A34 2.07694 0.00065 0.00026 0.00621 0.00646 2.08340 A35 2.04019 -0.00021 -0.00027 -0.00273 -0.00301 2.03718 A36 2.16459 -0.00020 0.00008 -0.00198 -0.00192 2.16267 A37 2.07944 0.00031 0.00013 0.00340 0.00353 2.08297 A38 2.03908 -0.00011 -0.00021 -0.00139 -0.00159 2.03749 A39 1.79834 0.00002 -0.00034 0.00253 0.00213 1.80047 D1 -1.65588 -0.00037 0.00167 -0.02108 -0.01938 -1.67526 D2 3.05989 0.00003 0.00144 -0.01098 -0.00968 3.05021 D3 0.00084 0.00005 0.00048 0.00271 0.00319 0.00403 D4 1.56224 -0.00033 0.00087 -0.00911 -0.00824 1.55400 D5 -0.81858 -0.00016 0.00130 -0.01274 -0.01139 -0.82997 D6 3.06087 0.00001 0.00148 -0.01165 -0.01027 3.05060 D7 -1.65481 -0.00037 0.00173 -0.02157 -0.01981 -1.67462 D8 1.56316 -0.00035 0.00091 -0.00977 -0.00881 1.55435 D9 -0.83773 -0.00014 0.00096 -0.00637 -0.00538 -0.84311 D10 0.00196 0.00005 0.00054 0.00223 0.00278 0.00474 D11 -1.65127 -0.00037 0.00166 -0.02247 -0.02082 -1.67209 D12 3.06351 0.00000 0.00144 -0.01249 -0.01122 3.05229 D13 -0.82541 -0.00015 0.00109 -0.01050 -0.00938 -0.83479 D14 0.00312 0.00005 0.00047 0.00167 0.00216 0.00527 D15 1.56519 -0.00033 0.00085 -0.01018 -0.00930 1.55589 D16 0.00326 0.00004 0.00046 0.00158 0.00205 0.00532 D17 1.56541 -0.00033 0.00084 -0.01029 -0.00942 1.55599 D18 -0.82546 -0.00015 0.00108 -0.01049 -0.00938 -0.83484 D19 -1.65112 -0.00037 0.00166 -0.02256 -0.02092 -1.67205 D20 3.06373 0.00000 0.00143 -0.01260 -0.01134 3.05239 D21 1.56240 -0.00033 0.00086 -0.00921 -0.00834 1.55406 D22 -0.81891 -0.00016 0.00129 -0.01269 -0.01135 -0.83026 D23 0.00098 0.00004 0.00047 0.00262 0.00309 0.00407 D24 3.06005 0.00003 0.00144 -0.01107 -0.00979 3.05026 D25 -1.65573 -0.00037 0.00166 -0.02118 -0.01949 -1.67522 D26 -0.83810 -0.00014 0.00095 -0.00632 -0.00534 -0.84343 D27 0.00208 0.00005 0.00053 0.00214 0.00267 0.00475 D28 1.56329 -0.00035 0.00090 -0.00987 -0.00892 1.55437 D29 -1.65470 -0.00037 0.00172 -0.02166 -0.01991 -1.67461 D30 3.06099 0.00001 0.00148 -0.01174 -0.01037 3.05062 D31 -0.00669 -0.00017 -0.00178 -0.00860 -0.01038 -0.01707 D32 -3.13479 -0.00022 -0.00052 -0.01213 -0.01265 3.13574 D33 -0.00759 -0.00017 -0.00202 -0.00830 -0.01032 -0.01791 D34 -3.13603 -0.00020 -0.00053 -0.01128 -0.01182 3.13534 D35 -0.00869 -0.00017 -0.00177 -0.00768 -0.00948 -0.01817 D36 -3.13727 -0.00019 -0.00076 -0.01075 -0.01153 3.13439 D37 0.01147 0.00025 0.00262 0.01196 0.01458 0.02605 D38 3.13975 0.00027 0.00159 0.01508 0.01666 -3.12677 D39 3.13930 0.00029 0.00133 0.01550 0.01684 -3.12704 D40 -0.01560 0.00031 0.00031 0.01862 0.01892 0.00332 D41 0.01147 0.00025 0.00261 0.01196 0.01458 0.02605 D42 3.13931 0.00029 0.00134 0.01549 0.01684 -3.12704 D43 3.13975 0.00027 0.00159 0.01509 0.01666 -3.12677 D44 -0.01560 0.00031 0.00031 0.01862 0.01892 0.00332 D45 0.01131 0.00025 0.00297 0.01219 0.01515 0.02646 D46 3.13946 0.00028 0.00146 0.01520 0.01665 -3.12707 D47 3.13946 0.00028 0.00146 0.01520 0.01665 -3.12707 D48 -0.01556 0.00031 -0.00005 0.01820 0.01815 0.00259 D49 -0.00882 -0.00017 -0.00176 -0.00760 -0.00939 -0.01821 D50 -3.13739 -0.00019 -0.00076 -0.01066 -0.01144 3.13435 D51 -0.00682 -0.00017 -0.00177 -0.00852 -0.01029 -0.01711 D52 -3.13492 -0.00022 -0.00052 -0.01205 -0.01256 3.13570 D53 -0.00770 -0.00017 -0.00201 -0.00821 -0.01023 -0.01792 D54 -3.13614 -0.00020 -0.00053 -0.01119 -0.01173 3.13532 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.066348 0.001800 NO RMS Displacement 0.020777 0.001200 NO Predicted change in Energy=-1.304784D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:07:56 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.290001 26.027753 -4.496542 2 16 0 20.682893 27.642294 -6.247081 3 16 0 20.440703 24.261063 -6.132614 4 16 0 17.921670 26.182346 -4.928721 5 6 0 22.361362 27.922682 -6.146995 6 6 0 17.389542 27.319515 -3.774820 7 6 0 20.345612 22.846141 -5.185908 8 6 0 23.190430 27.319669 -5.218114 9 16 0 22.658321 26.182356 -4.064340 10 16 0 19.897096 27.642169 -2.745885 11 6 0 18.218604 27.922477 -2.845901 12 6 0 20.234449 22.846127 -3.807232 13 16 0 20.139314 24.261034 -2.860500 14 1 0 20.387282 21.897188 -5.717803 15 1 0 20.192808 21.897164 -3.275354 16 1 0 17.797319 28.628754 -2.133770 17 1 0 16.328747 27.564017 -3.780264 18 1 0 24.251211 27.564221 -5.212615 19 1 0 22.782630 28.629054 -6.859045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.413606 0.000000 3 S 2.412599 3.391826 0.000000 4 S 2.412399 3.390261 3.389132 0.000000 5 C 3.256576 1.704668 4.134802 4.921770 0.000000 6 C 3.256101 4.130669 4.921677 1.705228 5.541662 7 C 3.255913 4.923711 1.705080 4.131816 5.546007 8 C 3.256102 2.729579 4.213357 5.397877 1.383401 9 S 2.412393 3.286046 3.589840 4.814874 2.730269 10 S 2.413609 3.588293 4.816359 3.286055 4.209375 11 C 3.256575 4.209423 5.398718 2.730268 5.297137 12 C 3.255915 5.399739 2.729832 4.211537 5.980774 13 S 2.412600 4.816361 3.285965 3.589836 5.398723 14 H 4.308423 5.777003 2.400589 5.006443 6.355137 15 H 4.308423 6.486745 3.716638 5.123912 7.018248 16 H 4.308290 5.120446 6.484979 3.716467 6.118415 17 H 4.308676 5.004987 5.775053 2.401119 6.490185 18 H 4.308675 3.716061 5.126131 6.484849 2.138479 19 H 4.308292 2.399393 5.009158 5.774206 1.087862 6 7 8 9 10 6 C 0.000000 7 C 5.544420 0.000000 8 C 5.977742 5.301555 0.000000 9 S 5.397869 4.211516 1.705232 0.000000 10 S 2.729586 5.399699 4.130613 3.390242 0.000000 11 C 1.383401 5.980717 5.541644 4.921758 1.704673 12 C 5.301486 1.383150 5.544456 4.131789 4.923645 13 S 4.213257 2.729836 4.921676 3.389115 3.391736 14 H 6.493324 1.088651 6.124592 5.123887 6.486708 15 H 6.124513 2.138720 6.493352 5.006408 5.776925 16 H 2.138558 7.017689 6.349214 5.774193 2.399396 17 H 1.088621 6.353691 7.014970 6.484843 3.716067 18 H 7.014959 6.124924 1.088620 2.401122 5.004913 19 H 6.349231 6.494653 2.138561 3.716471 5.120383 11 12 13 14 15 11 C 0.000000 12 C 5.545910 0.000000 13 S 4.134671 1.705085 0.000000 14 H 7.018197 2.138720 3.716643 0.000000 15 H 6.355022 1.088650 2.400593 2.450179 0.000000 16 H 1.087860 6.494525 5.008998 8.054016 7.235737 17 H 2.138478 6.124845 5.126021 7.234550 6.877436 18 H 6.490149 6.353731 5.775048 6.877530 7.234580 19 H 6.118407 7.017765 6.484988 7.235892 8.054089 16 17 18 19 16 H 0.000000 17 H 2.449756 0.000000 18 H 7.229471 8.050905 0.000000 19 H 6.868882 7.229508 2.449762 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4201869 0.4197227 0.3202358 Leave Link 202 at Wed Nov 1 11:07:56 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1972.8622357627 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 11:07:57 2017, MaxMem= 16106127360 cpu: 1.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.10D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:07:57 2017, MaxMem= 16106127360 cpu: 9.5 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:07:57 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= -0.002346 0.000018 -0.012693 Rot= 1.000000 -0.000002 0.000164 -0.000004 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.6671 S= 1.2080 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.97699656131 Leave Link 401 at Wed Nov 1 11:08:00 2017, MaxMem= 16106127360 cpu: 40.1 elap: 2.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.94128936906 DIIS: error= 2.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.94128936906 IErMin= 1 ErrMin= 2.03D-03 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-03 BMatP= 4.43D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.388 Goal= None Shift= 0.000 Gap= 0.437 Goal= None Shift= 0.000 GapD= 0.388 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.51D-04 MaxDP=5.42D-02 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.51D-04 CP: 1.00D+00 E= -3665.94259764766 Delta-E= -0.001308278603 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.94259764766 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 4.43D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.225D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.102D+01 Gap= 0.129 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=3.34D-03 DE=-1.31D-03 OVMax= 3.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 1.01D+00 E= -3665.94258759531 Delta-E= 0.000010052354 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.94259764766 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 7.07D-05 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: -0.227D-01 0.695D+00 0.328D+00 Coeff-En: 0.000D+00 0.580D+00 0.420D+00 Coeff: -0.670D-02 0.614D+00 0.393D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=2.70D-03 DE= 1.01D-05 OVMax= 3.63D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 1.01D+00 6.42D-01 E= -3665.94257720426 Delta-E= 0.000010391050 Rises=F Damp=F DIIS: error= 8.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.94259764766 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 7.07D-05 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: -0.156D-01 0.373D+00 0.402D+00 0.241D+00 Coeff-En: 0.000D+00 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.399D-02 0.954D-01 0.499D+00 0.410D+00 Gap= 0.129 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=2.35D-03 DE= 1.04D-05 OVMax= 3.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 1.02D+00 5.21D-01 4.04D-01 E= -3665.94261559182 Delta-E= -0.000038387559 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.94261559182 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 7.07D-05 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 EnCoef did 8 forward-backward iterations Coeff-Com: -0.508D-02 0.763D-01 0.304D+00 0.330D+00 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.206D+00 0.332D+00 0.462D+00 Coeff: -0.163D-02 0.245D-01 0.238D+00 0.331D+00 0.408D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.64D-03 DE=-3.84D-05 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.02D+00 6.89D-01 4.76D-01 3.00D-01 E= -3665.94263698728 Delta-E= -0.000021395469 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.94263698728 IErMin= 6 ErrMin= 9.49D-05 ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-06 BMatP= 7.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-03-0.538D-01 0.639D-01 0.157D+00 0.304D+00 0.528D+00 Coeff: 0.739D-03-0.538D-01 0.639D-01 0.157D+00 0.304D+00 0.528D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=5.93D-04 DE=-2.14D-05 OVMax= 4.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.02D+00 6.96D-01 5.59D-01 4.85D-01 CP: 6.37D-01 E= -3665.94263944564 Delta-E= -0.000002458359 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.94263944564 IErMin= 7 ErrMin= 7.35D-06 ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 9.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-03-0.284D-01 0.347D-02 0.413D-01 0.997D-01 0.205D+00 Coeff-Com: 0.678D+00 Coeff: 0.701D-03-0.284D-01 0.347D-02 0.413D-01 0.997D-01 0.205D+00 Coeff: 0.678D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=5.52D-05 DE=-2.46D-06 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.02D+00 7.04D-01 5.62D-01 5.08D-01 CP: 6.66D-01 9.53D-01 E= -3665.94263947026 Delta-E= -0.000000024613 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.94263947026 IErMin= 8 ErrMin= 7.18D-06 ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03 0.893D-03-0.187D-01-0.226D-01-0.409D-01-0.515D-01 Coeff-Com: 0.411D+00 0.722D+00 Coeff: 0.197D-03 0.893D-03-0.187D-01-0.226D-01-0.409D-01-0.515D-01 Coeff: 0.411D+00 0.722D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=2.53D-05 DE=-2.46D-08 OVMax= 8.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.02D+00 7.04D-01 5.70D-01 5.17D-01 CP: 6.95D-01 1.14D+00 9.10D-01 E= -3665.94263948420 Delta-E= -0.000000013946 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.94263948420 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.455D-02-0.761D-02-0.131D-01-0.301D-01-0.490D-01 Coeff-Com: 0.569D-01 0.275D+00 0.763D+00 Coeff: -0.254D-04 0.455D-02-0.761D-02-0.131D-01-0.301D-01-0.490D-01 Coeff: 0.569D-01 0.275D+00 0.763D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.04D-05 DE=-1.39D-08 OVMax= 2.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.02D+00 7.04D-01 5.74D-01 5.15D-01 CP: 7.03D-01 1.21D+00 1.01D+00 7.61D-01 E= -3665.94263948539 Delta-E= -0.000000001189 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.94263948539 IErMin=10 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.206D-02-0.133D-02-0.379D-02-0.954D-02-0.181D-01 Coeff-Com: -0.229D-01 0.397D-01 0.367D+00 0.647D+00 Coeff: -0.373D-04 0.206D-02-0.133D-02-0.379D-02-0.954D-02-0.181D-01 Coeff: -0.229D-01 0.397D-01 0.367D+00 0.647D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=5.40D-06 DE=-1.19D-09 OVMax= 9.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 1.00D+00 1.02D+00 7.04D-01 5.73D-01 5.17D-01 CP: 7.03D-01 1.22D+00 1.03D+00 8.85D-01 7.46D-01 E= -3665.94263948570 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.94263948570 IErMin=11 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.541D-03 0.831D-04-0.397D-03-0.164D-02-0.383D-02 Coeff-Com: -0.176D-01-0.104D-01 0.107D+00 0.334D+00 0.592D+00 Coeff: -0.162D-04 0.541D-03 0.831D-04-0.397D-03-0.164D-02-0.383D-02 Coeff: -0.176D-01-0.104D-01 0.107D+00 0.334D+00 0.592D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=2.44D-06 DE=-3.07D-10 OVMax= 3.55D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.02D+00 7.04D-01 5.73D-01 5.17D-01 CP: 7.03D-01 1.22D+00 1.04D+00 8.97D-01 8.57D-01 CP: 7.62D-01 E= -3665.94263948559 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3665.94263948570 IErMin=12 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-05-0.455D-03 0.592D-03 0.138D-02 0.275D-02 0.483D-02 Coeff-Com: -0.380D-02-0.253D-01-0.691D-01-0.697D-02 0.456D+00 0.640D+00 Coeff: 0.314D-05-0.455D-03 0.592D-03 0.138D-02 0.275D-02 0.483D-02 Coeff: -0.380D-02-0.253D-01-0.691D-01-0.697D-02 0.456D+00 0.640D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.32D-06 DE= 1.11D-10 OVMax= 2.88D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.02D+00 7.04D-01 5.73D-01 5.17D-01 CP: 7.02D-01 1.22D+00 1.04D+00 9.02D-01 9.08D-01 CP: 1.04D+00 7.13D-01 E= -3665.94263948568 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -3665.94263948570 IErMin=13 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 5.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-05-0.353D-03 0.297D-03 0.832D-03 0.183D-02 0.348D-02 Coeff-Com: 0.145D-02-0.122D-01-0.594D-01-0.705D-01 0.126D+00 0.376D+00 Coeff-Com: 0.633D+00 Coeff: 0.500D-05-0.353D-03 0.297D-03 0.832D-03 0.183D-02 0.348D-02 Coeff: 0.145D-02-0.122D-01-0.594D-01-0.705D-01 0.126D+00 0.376D+00 Coeff: 0.633D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=6.87D-07 DE=-8.82D-11 OVMax= 1.46D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.02D+00 7.04D-01 5.73D-01 5.16D-01 CP: 7.03D-01 1.22D+00 1.04D+00 9.04D-01 9.25D-01 CP: 1.10D+00 8.78D-01 7.97D-01 E= -3665.94263948565 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -3665.94263948570 IErMin=14 ErrMin= 5.75D-08 ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 6.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-05-0.956D-04 0.232D-05 0.109D-03 0.358D-03 0.862D-03 Coeff-Com: 0.221D-02-0.360D-03-0.190D-01-0.476D-01-0.715D-01 0.562D-01 Coeff-Com: 0.442D+00 0.637D+00 Coeff: 0.246D-05-0.956D-04 0.232D-05 0.109D-03 0.358D-03 0.862D-03 Coeff: 0.221D-02-0.360D-03-0.190D-01-0.476D-01-0.715D-01 0.562D-01 Coeff: 0.442D+00 0.637D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=4.31D-07 DE= 2.36D-11 OVMax= 1.04D-06 SCF Done: E(UB3LYP) = -3665.94263949 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.6534 S= 1.2039 = 0.000000000000E+00 KE= 3.658341834388D+03 PE=-1.264418959929D+04 EE= 3.347042889654D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.6534, after 8.1597 Leave Link 502 at Wed Nov 1 11:09:47 2017, MaxMem= 16106127360 cpu: 1714.7 elap: 107.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:09:48 2017, MaxMem= 16106127360 cpu: 5.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:09:48 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:10:06 2017, MaxMem= 16106127360 cpu: 289.2 elap: 18.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-3.18693714D-06 1.18897829D-03 3.54173662D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000235 0.000132073 0.000001220 2 16 -0.000350689 -0.000281945 0.000155242 3 16 -0.000013267 0.000220788 0.000076113 4 16 0.000136457 0.000031496 0.000051224 5 6 0.000273563 -0.000549412 0.001079878 6 6 0.000486239 0.000165523 0.000663039 7 6 0.000224756 0.000063127 0.000630387 8 6 -0.000487031 0.000163905 -0.000661574 9 16 -0.000135266 0.000033249 -0.000052646 10 16 0.000347540 -0.000280942 -0.000156138 11 6 -0.000271222 -0.000550110 -0.001080210 12 6 -0.000224831 0.000065449 -0.000629322 13 16 0.000013644 0.000217631 -0.000078236 14 1 -0.000054821 -0.000035590 0.000030479 15 1 0.000054670 -0.000036178 -0.000030062 16 1 -0.000320130 0.000309812 0.000340496 17 1 -0.000037847 0.000011004 -0.000041712 18 1 0.000038534 0.000011072 0.000041630 19 1 0.000319936 0.000309049 -0.000339807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080210 RMS 0.000341809 Leave Link 716 at Wed Nov 1 11:10:06 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775364 RMS 0.000166413 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16641D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.12D-04 DEPred=-1.30D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.9122D+00 3.2995D-01 Trust test= 8.58D-01 RLast= 1.10D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00530 0.00582 0.00599 0.00674 0.00682 Eigenvalues --- 0.00712 0.01637 0.01850 0.01875 0.01882 Eigenvalues --- 0.01977 0.01980 0.01985 0.02153 0.02161 Eigenvalues --- 0.02358 0.08230 0.08897 0.08907 0.08925 Eigenvalues --- 0.08992 0.09007 0.15389 0.15429 0.15628 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.17773 0.17791 0.19678 0.22283 0.22313 Eigenvalues --- 0.22314 0.32839 0.33961 0.33975 0.34315 Eigenvalues --- 0.34427 0.34545 0.35028 0.35044 0.35055 Eigenvalues --- 0.35056 0.35401 0.35731 0.46380 0.46601 Eigenvalues --- 0.50498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.67152288D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.12D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1610549167D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.36D-02 Info= 0 Equed=N FErr= 9.71D-16 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 0.92752 0.07248 Iteration 1 RMS(Cart)= 0.00271277 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 ITry= 1 IFail=0 DXMaxC= 6.60D-03 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56105 -0.00037 0.00012 -0.00419 -0.00407 4.55698 R2 4.55915 -0.00027 0.00006 -0.00319 -0.00313 4.55602 R3 4.55877 -0.00022 0.00018 -0.00270 -0.00252 4.55626 R4 4.55876 -0.00022 0.00018 -0.00269 -0.00251 4.55625 R5 4.56106 -0.00037 0.00011 -0.00419 -0.00407 4.55699 R6 4.55915 -0.00027 0.00006 -0.00319 -0.00313 4.55602 R7 3.22136 0.00023 -0.00024 0.00086 0.00062 3.22198 R8 3.22213 0.00001 -0.00026 0.00029 0.00002 3.22216 R9 3.22241 -0.00010 -0.00029 0.00002 -0.00027 3.22215 R10 2.61425 -0.00078 -0.00027 -0.00112 -0.00139 2.61286 R11 2.05576 0.00055 0.00024 0.00125 0.00149 2.05725 R12 2.61425 -0.00078 -0.00027 -0.00112 -0.00139 2.61286 R13 2.05720 0.00004 0.00001 0.00011 0.00012 2.05732 R14 2.61378 -0.00059 -0.00020 -0.00078 -0.00097 2.61280 R15 2.05725 0.00001 0.00002 0.00005 0.00007 2.05732 R16 3.22242 -0.00011 -0.00029 0.00002 -0.00027 3.22215 R17 2.05719 0.00004 0.00001 0.00011 0.00012 2.05732 R18 3.22136 0.00023 -0.00024 0.00086 0.00061 3.22198 R19 2.05576 0.00055 0.00024 0.00125 0.00149 2.05725 R20 3.22214 0.00001 -0.00027 0.00028 0.00001 3.22216 R21 2.05725 0.00001 0.00002 0.00006 0.00007 2.05732 A1 1.55863 -0.00003 0.00071 -0.00027 0.00043 1.55907 A2 1.55780 0.00001 0.00070 -0.00011 0.00059 1.55840 A3 1.49799 0.00004 0.00001 0.00110 0.00111 1.49911 A4 1.67612 -0.00003 -0.00161 -0.00083 -0.00244 1.67368 A5 3.01382 0.00008 0.00121 0.00156 0.00277 3.01660 A6 1.55756 0.00000 0.00071 0.00001 0.00072 1.55827 A7 1.67810 -0.00007 -0.00158 -0.00119 -0.00277 1.67533 A8 3.01379 0.00008 0.00121 0.00157 0.00278 3.01657 A9 1.49826 0.00008 0.00004 0.00114 0.00119 1.49944 A10 3.01334 0.00008 0.00117 0.00154 0.00272 3.01605 A11 1.49800 0.00004 0.00001 0.00110 0.00111 1.49911 A12 1.67810 -0.00007 -0.00158 -0.00119 -0.00277 1.67533 A13 1.55779 0.00001 0.00070 -0.00011 0.00060 1.55839 A14 1.55755 0.00000 0.00071 0.00001 0.00072 1.55827 A15 1.55858 -0.00003 0.00071 -0.00026 0.00044 1.55902 A16 1.80054 -0.00015 -0.00019 -0.00044 -0.00063 1.79991 A17 1.80047 -0.00013 -0.00016 -0.00055 -0.00070 1.79977 A18 1.80068 -0.00007 -0.00012 -0.00051 -0.00062 1.80006 A19 2.16254 0.00011 0.00025 0.00001 0.00026 2.16280 A20 2.03719 0.00006 0.00022 0.00037 0.00059 2.03777 A21 2.08340 -0.00017 -0.00047 -0.00035 -0.00081 2.08259 A22 2.16280 0.00006 0.00006 -0.00012 -0.00006 2.16274 A23 2.03809 -0.00006 0.00002 -0.00018 -0.00016 2.03794 A24 2.08224 0.00000 -0.00009 0.00033 0.00024 2.08249 A25 2.16268 0.00009 0.00014 0.00000 0.00014 2.16282 A26 2.03749 0.00001 0.00012 0.00015 0.00026 2.03775 A27 2.08296 -0.00009 -0.00026 -0.00012 -0.00037 2.08259 A28 2.16279 0.00006 0.00006 -0.00012 -0.00006 2.16273 A29 2.08225 0.00000 -0.00009 0.00033 0.00024 2.08249 A30 2.03809 -0.00006 0.00002 -0.00018 -0.00016 2.03794 A31 1.80068 -0.00007 -0.00012 -0.00051 -0.00062 1.80006 A32 1.80053 -0.00015 -0.00019 -0.00044 -0.00062 1.79991 A33 2.16255 0.00011 0.00025 0.00001 0.00025 2.16280 A34 2.08340 -0.00017 -0.00047 -0.00034 -0.00081 2.08259 A35 2.03718 0.00006 0.00022 0.00037 0.00059 2.03777 A36 2.16267 0.00009 0.00014 0.00000 0.00014 2.16281 A37 2.08297 -0.00009 -0.00026 -0.00011 -0.00037 2.08259 A38 2.03749 0.00001 0.00012 0.00015 0.00026 2.03775 A39 1.80047 -0.00013 -0.00015 -0.00055 -0.00070 1.79977 D1 -1.67526 0.00004 0.00140 0.00083 0.00223 -1.67303 D2 3.05021 0.00003 0.00070 0.00082 0.00153 3.05174 D3 0.00403 -0.00003 -0.00023 -0.00037 -0.00060 0.00343 D4 1.55400 -0.00001 0.00060 -0.00029 0.00030 1.55431 D5 -0.82997 0.00001 0.00083 -0.00092 -0.00010 -0.83007 D6 3.05060 0.00004 0.00074 0.00080 0.00155 3.05215 D7 -1.67462 0.00005 0.00144 0.00069 0.00212 -1.67250 D8 1.55435 -0.00000 0.00064 -0.00031 0.00033 1.55467 D9 -0.84311 0.00002 0.00039 0.00127 0.00166 -0.84146 D10 0.00474 -0.00002 -0.00020 -0.00053 -0.00073 0.00401 D11 -1.67209 0.00002 0.00151 0.00033 0.00184 -1.67025 D12 3.05229 0.00005 0.00081 0.00060 0.00143 3.05372 D13 -0.83479 0.00000 0.00068 -0.00006 0.00062 -0.83417 D14 0.00527 -0.00001 -0.00016 -0.00051 -0.00067 0.00460 D15 1.55589 -0.00003 0.00067 -0.00057 0.00010 1.55599 D16 0.00532 -0.00001 -0.00015 -0.00055 -0.00070 0.00462 D17 1.55599 -0.00003 0.00068 -0.00061 0.00007 1.55606 D18 -0.83484 0.00000 0.00068 -0.00006 0.00062 -0.83422 D19 -1.67205 0.00002 0.00152 0.00030 0.00182 -1.67023 D20 3.05239 0.00005 0.00082 0.00056 0.00139 3.05378 D21 1.55406 -0.00001 0.00060 -0.00033 0.00027 1.55433 D22 -0.83026 0.00001 0.00082 -0.00089 -0.00007 -0.83033 D23 0.00407 -0.00003 -0.00022 -0.00040 -0.00062 0.00345 D24 3.05026 0.00003 0.00071 0.00079 0.00150 3.05177 D25 -1.67522 0.00004 0.00141 0.00080 0.00221 -1.67301 D26 -0.84343 0.00002 0.00039 0.00131 0.00170 -0.84174 D27 0.00475 -0.00002 -0.00019 -0.00055 -0.00075 0.00401 D28 1.55437 -0.00000 0.00065 -0.00033 0.00031 1.55468 D29 -1.67461 0.00005 0.00144 0.00067 0.00211 -1.67250 D30 3.05062 0.00004 0.00075 0.00077 0.00153 3.05215 D31 -0.01707 0.00007 0.00075 0.00164 0.00239 -0.01468 D32 3.13574 -0.00002 0.00092 -0.00194 -0.00103 3.13472 D33 -0.01791 0.00008 0.00075 0.00203 0.00277 -0.01514 D34 3.13534 -0.00002 0.00086 -0.00185 -0.00099 3.13434 D35 -0.01817 0.00006 0.00069 0.00177 0.00246 -0.01571 D36 3.13439 -0.00001 0.00084 -0.00124 -0.00040 3.13398 D37 0.02605 -0.00010 -0.00106 -0.00253 -0.00359 0.02245 D38 -3.12677 -0.00003 -0.00121 0.00055 -0.00066 -3.12744 D39 -3.12704 -0.00001 -0.00122 0.00114 -0.00008 -3.12713 D40 0.00332 0.00007 -0.00137 0.00422 0.00284 0.00617 D41 0.02605 -0.00010 -0.00106 -0.00253 -0.00359 0.02246 D42 -3.12704 -0.00001 -0.00122 0.00114 -0.00008 -3.12713 D43 -3.12677 -0.00003 -0.00121 0.00054 -0.00066 -3.12743 D44 0.00332 0.00007 -0.00137 0.00422 0.00284 0.00617 D45 0.02646 -0.00012 -0.00110 -0.00301 -0.00410 0.02236 D46 -3.12707 -0.00001 -0.00121 0.00096 -0.00024 -3.12731 D47 -3.12707 -0.00001 -0.00121 0.00096 -0.00024 -3.12731 D48 0.00259 0.00009 -0.00132 0.00493 0.00362 0.00620 D49 -0.01821 0.00006 0.00068 0.00180 0.00248 -0.01573 D50 3.13435 -0.00001 0.00083 -0.00121 -0.00038 3.13397 D51 -0.01711 0.00007 0.00075 0.00166 0.00241 -0.01470 D52 3.13570 -0.00002 0.00091 -0.00191 -0.00101 3.13470 D53 -0.01792 0.00008 0.00074 0.00205 0.00279 -0.01514 D54 3.13532 -0.00002 0.00085 -0.00183 -0.00098 3.13434 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.006597 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-8.360249D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:10:06 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.290003 26.027984 -4.496530 2 16 0 20.680612 27.643272 -6.243919 3 16 0 20.444105 24.263491 -6.132212 4 16 0 17.922539 26.179210 -4.927215 5 6 0 22.359562 27.922985 -6.144427 6 6 0 17.390723 27.316721 -3.773716 7 6 0 20.348244 22.848654 -5.185436 8 6 0 23.189248 27.316869 -5.219221 9 16 0 22.657457 26.179240 -4.065825 10 16 0 19.899360 27.643141 -2.749022 11 6 0 18.220396 27.922793 -2.848469 12 6 0 20.231825 22.848632 -3.807710 13 16 0 20.135934 24.263442 -2.860895 14 1 0 20.390214 21.899476 -5.716981 15 1 0 20.189874 21.899438 -3.276192 16 1 0 17.798233 28.629567 -2.136146 17 1 0 16.329703 27.560542 -3.778622 18 1 0 24.250259 27.560730 -5.214278 19 1 0 22.781706 28.629838 -6.856684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.411452 0.000000 3 S 2.410941 3.389888 0.000000 4 S 2.411067 3.388828 3.388259 0.000000 5 C 3.254178 1.704996 4.130500 4.920318 0.000000 6 C 3.254093 4.126973 4.920148 1.705086 5.538699 7 C 3.253633 4.921303 1.705092 4.128357 5.542013 8 C 3.254094 2.729432 4.206243 5.396087 1.382665 9 S 2.411063 3.285635 3.583152 4.812634 2.729464 10 S 2.411456 3.581153 4.812978 3.285642 4.202343 11 C 3.254178 4.202366 5.396141 2.729466 5.291128 12 C 3.253634 5.396767 2.729504 4.204622 5.978008 13 S 2.410943 4.812980 3.285800 3.583150 5.396143 14 H 4.306289 5.775222 2.400809 5.002927 6.351670 15 H 4.306291 6.483815 3.716211 5.116946 7.015514 16 H 4.306805 5.114166 6.483194 3.716150 6.113208 17 H 4.306751 5.001494 5.773928 2.400931 6.487496 18 H 4.306751 3.716093 5.118710 6.483135 2.138022 19 H 4.306804 2.400706 5.005420 5.774074 1.088649 6 7 8 9 10 6 C 0.000000 7 C 5.541074 0.000000 8 C 5.975983 5.295035 0.000000 9 S 5.396080 4.204617 1.705087 0.000000 10 S 2.729434 5.396732 4.126948 3.388816 0.000000 11 C 1.382665 5.977963 5.538691 4.920309 1.704997 12 C 5.294982 1.382635 5.541106 4.128349 4.921247 13 S 4.206178 2.729504 4.920146 3.388247 3.389815 14 H 6.489974 1.088688 6.118047 5.116941 6.483780 15 H 6.117984 2.138060 6.490005 5.002918 5.775156 16 H 2.138052 7.015674 6.347564 5.774065 2.400706 17 H 1.088686 6.350566 7.013420 6.483129 3.716094 18 H 7.013415 6.118024 1.088686 2.400932 5.001460 19 H 6.347572 6.491295 2.138052 3.716149 5.114135 11 12 13 14 15 11 C 0.000000 12 C 5.541940 0.000000 13 S 4.130410 1.705093 0.000000 14 H 7.015470 2.138060 3.716211 0.000000 15 H 6.351582 1.088687 2.400811 2.448997 0.000000 16 H 1.088649 6.491203 5.005313 8.052011 7.232862 17 H 2.138021 6.117965 5.118641 7.231367 6.870332 18 H 6.487480 6.350599 5.773923 6.870404 7.231399 19 H 6.113203 7.015731 6.483198 7.232976 8.052068 16 17 18 19 16 H 0.000000 17 H 2.448902 0.000000 18 H 7.228136 8.049616 0.000000 19 H 6.864291 7.228154 2.448906 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4207964 0.4204617 0.3205599 Leave Link 202 at Wed Nov 1 11:10:06 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1974.0294611718 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Nov 1 11:10:06 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:10:07 2017, MaxMem= 16106127360 cpu: 8.5 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:10:07 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= 0.000207 0.000068 0.000417 Rot= 1.000000 -0.000001 -0.000006 -0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.6534 S= 1.2039 Leave Link 401 at Wed Nov 1 11:10:07 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.94262441553 DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.94262441553 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 8.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.388 Goal= None Shift= 0.000 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=2.87D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.92D-05 CP: 1.00D+00 E= -3665.94264725006 Delta-E= -0.000022834529 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.94264725006 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 8.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-02 0.993D+00 Coeff: 0.711D-02 0.993D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=5.40D-04 DE=-2.28D-05 OVMax= 5.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.01D+00 E= -3665.94264692983 Delta-E= 0.000000320226 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.94264725006 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.591D+00 0.425D+00 Coeff: -0.164D-01 0.591D+00 0.425D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=4.61D-04 DE= 3.20D-07 OVMax= 3.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 1.00D+00 1.04D+00 4.59D-01 E= -3665.94264737799 Delta-E= -0.000000448152 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3665.94264737799 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.437D+00 0.363D+00 0.217D+00 Coeff: -0.176D-01 0.437D+00 0.363D+00 0.217D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=1.97D-04 DE=-4.48D-07 OVMax= 2.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.04D+00 5.52D-01 6.61D-01 E= -3665.94264807379 Delta-E= -0.000000695800 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.94264807379 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.125D+00 0.158D+00 0.204D+00 0.520D+00 Coeff: -0.676D-02 0.125D+00 0.158D+00 0.204D+00 0.520D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=9.73D-05 DE=-6.96D-07 OVMax= 8.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.04D+00 5.28D-01 6.65D-01 6.03D-01 E= -3665.94264813590 Delta-E= -0.000000062110 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.94264813590 IErMin= 6 ErrMin= 7.23D-06 ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.385D-01 0.461D-03 0.591D-01 0.359D+00 0.619D+00 Coeff: 0.243D-03-0.385D-01 0.461D-03 0.591D-01 0.359D+00 0.619D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=4.18D-05 DE=-6.21D-08 OVMax= 4.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.04D+00 5.60D-01 7.36D-01 7.65D-01 CP: 7.15D-01 E= -3665.94264814734 Delta-E= -0.000000011446 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.94264814734 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03-0.362D-01-0.165D-01 0.136D-01 0.163D+00 0.336D+00 Coeff-Com: 0.539D+00 Coeff: 0.812D-03-0.362D-01-0.165D-01 0.136D-01 0.163D+00 0.336D+00 Coeff: 0.539D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=9.22D-06 DE=-1.14D-08 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.04D+00 5.68D-01 7.47D-01 8.04D-01 CP: 7.64D-01 7.81D-01 E= -3665.94264814840 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.94264814840 IErMin= 8 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.641D-02-0.835D-02-0.354D-02-0.259D-01-0.253D-01 Coeff-Com: 0.260D+00 0.809D+00 Coeff: 0.319D-03-0.641D-02-0.835D-02-0.354D-02-0.259D-01-0.253D-01 Coeff: 0.260D+00 0.809D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.20D-06 DE=-1.06D-09 OVMax= 1.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.91D-08 CP: 1.00D+00 1.04D+00 5.68D-01 7.67D-01 8.12D-01 CP: 7.91D-01 9.42D-01 9.52D-01 E= -3665.94264814872 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.94264814872 IErMin= 9 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.510D-02 0.716D-03-0.140D-02-0.428D-01-0.813D-01 Coeff-Com: -0.429D-02 0.338D+00 0.786D+00 Coeff: -0.263D-04 0.510D-02 0.716D-03-0.140D-02-0.428D-01-0.813D-01 Coeff: -0.429D-02 0.338D+00 0.786D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=2.34D-06 DE=-3.22D-10 OVMax= 4.93D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 1.04D+00 5.68D-01 7.67D-01 8.17D-01 CP: 7.92D-01 1.03D+00 1.13D+00 8.28D-01 E= -3665.94264814880 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.94264814880 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-12 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.220D-02 0.108D-02 0.199D-03-0.118D-01-0.246D-01 Coeff-Com: -0.245D-01 0.333D-01 0.248D+00 0.776D+00 Coeff: -0.393D-04 0.220D-02 0.108D-02 0.199D-03-0.118D-01-0.246D-01 Coeff: -0.245D-01 0.333D-01 0.248D+00 0.776D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.25D-06 DE=-8.00D-11 OVMax= 2.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.04D+00 5.68D-01 7.68D-01 8.17D-01 CP: 7.94D-01 1.03D+00 1.15D+00 9.23D-01 9.76D-01 E= -3665.94264814871 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3665.94264814880 IErMin=11 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 8.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.364D-03 0.637D-03 0.544D-03 0.157D-02 0.158D-02 Coeff-Com: -0.165D-01-0.580D-01-0.171D-01 0.574D+00 0.513D+00 Coeff: -0.238D-04 0.364D-03 0.637D-03 0.544D-03 0.157D-02 0.158D-02 Coeff: -0.165D-01-0.580D-01-0.171D-01 0.574D+00 0.513D+00 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=5.09D-07 DE= 9.09D-11 OVMax= 6.41D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.04D+00 5.68D-01 7.68D-01 8.17D-01 CP: 7.94D-01 1.04D+00 1.17D+00 9.47D-01 1.22D+00 CP: 6.85D-01 E= -3665.94264814884 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.94264814884 IErMin=12 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 7.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-05-0.634D-03-0.148D-03 0.156D-03 0.434D-02 0.907D-02 Coeff-Com: 0.429D-02-0.297D-01-0.941D-01-0.266D-01 0.599D-01 0.107D+01 Coeff: 0.632D-05-0.634D-03-0.148D-03 0.156D-03 0.434D-02 0.907D-02 Coeff: 0.429D-02-0.297D-01-0.941D-01-0.266D-01 0.599D-01 0.107D+01 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.91D-09 MaxDP=2.31D-07 DE=-1.25D-10 OVMax= 6.33D-07 SCF Done: E(UB3LYP) = -3665.94264815 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.6524 S= 1.2036 = 0.000000000000E+00 KE= 3.658351328258D+03 PE=-1.264653618215D+04 EE= 3.348212744569D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.6524, after 8.1551 Leave Link 502 at Wed Nov 1 11:11:32 2017, MaxMem= 16106127360 cpu: 1360.3 elap: 85.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 11:11:33 2017, MaxMem= 16106127360 cpu: 5.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:11:33 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:11:51 2017, MaxMem= 16106127360 cpu: 290.0 elap: 18.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-4.18640426D-06 8.09085069D-04 2.41704864D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000208 0.000098258 0.000001228 2 16 -0.000105692 -0.000057713 -0.000025152 3 16 0.000005858 0.000042986 -0.000043710 4 16 -0.000000460 -0.000031699 -0.000059128 5 6 0.000192717 -0.000123112 0.000133164 6 6 0.000115747 0.000150531 0.000160574 7 6 -0.000051796 -0.000041548 0.000201469 8 6 -0.000116227 0.000149996 -0.000160160 9 16 0.000001140 -0.000031354 0.000058830 10 16 0.000104949 -0.000056901 0.000024589 11 6 -0.000192021 -0.000123313 -0.000133267 12 6 0.000051766 -0.000040716 -0.000201271 13 16 -0.000005809 0.000041654 0.000042909 14 1 0.000025010 0.000000172 0.000011005 15 1 -0.000025008 0.000000067 -0.000010993 16 1 -0.000011662 0.000036524 -0.000006948 17 1 -0.000002730 -0.000025173 0.000007755 18 1 0.000002800 -0.000025098 -0.000007863 19 1 0.000011625 0.000036440 0.000006970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201469 RMS 0.000085341 Leave Link 716 at Wed Nov 1 11:11:51 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191987 RMS 0.000036092 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36092D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.66D-06 DEPred=-8.36D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.9122D+00 5.1586D-02 Trust test= 1.04D+00 RLast= 1.72D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00524 0.00576 0.00597 0.00663 0.00673 Eigenvalues --- 0.00706 0.01693 0.01865 0.01874 0.01884 Eigenvalues --- 0.01977 0.01980 0.01984 0.02152 0.02162 Eigenvalues --- 0.02593 0.07970 0.08897 0.08906 0.08937 Eigenvalues --- 0.08996 0.09010 0.15406 0.15428 0.15661 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.17753 0.17797 0.19572 0.22290 0.22313 Eigenvalues --- 0.22314 0.33351 0.33962 0.33965 0.34315 Eigenvalues --- 0.34426 0.34647 0.34985 0.35028 0.35055 Eigenvalues --- 0.35056 0.35069 0.35401 0.46383 0.46596 Eigenvalues --- 0.48049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-6.71336765D-07. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -8.66D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4174353699D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 8.55D-05 Info= 0 Equed=N FErr= 1.34D-15 BErr= 6.31D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.93593 0.05944 0.00463 Iteration 1 RMS(Cart)= 0.00039526 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 ITry= 1 IFail=0 DXMaxC= 1.13D-03 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55698 -0.00003 0.00027 -0.00075 -0.00048 4.55650 R2 4.55602 -0.00000 0.00020 -0.00031 -0.00010 4.55592 R3 4.55626 0.00000 0.00017 -0.00024 -0.00007 4.55618 R4 4.55625 0.00000 0.00017 -0.00024 -0.00007 4.55618 R5 4.55699 -0.00003 0.00027 -0.00075 -0.00048 4.55651 R6 4.55602 -0.00000 0.00020 -0.00030 -0.00010 4.55592 R7 3.22198 0.00009 -0.00006 0.00034 0.00028 3.22226 R8 3.22216 0.00006 -0.00002 0.00018 0.00016 3.22232 R9 3.22215 0.00005 -0.00000 0.00014 0.00014 3.22229 R10 2.61286 -0.00019 0.00007 -0.00053 -0.00046 2.61240 R11 2.05725 0.00002 -0.00008 0.00021 0.00013 2.05738 R12 2.61286 -0.00019 0.00007 -0.00053 -0.00046 2.61240 R13 2.05732 -0.00000 -0.00001 0.00000 -0.00000 2.05731 R14 2.61280 -0.00017 0.00005 -0.00045 -0.00040 2.61240 R15 2.05732 -0.00000 -0.00000 -0.00001 -0.00001 2.05731 R16 3.22215 0.00005 -0.00000 0.00014 0.00014 3.22229 R17 2.05732 -0.00000 -0.00001 0.00000 -0.00000 2.05731 R18 3.22198 0.00009 -0.00005 0.00034 0.00028 3.22226 R19 2.05725 0.00002 -0.00008 0.00021 0.00013 2.05738 R20 3.22216 0.00006 -0.00002 0.00018 0.00016 3.22232 R21 2.05732 -0.00000 -0.00000 -0.00000 -0.00001 2.05731 A1 1.55907 -0.00002 0.00002 -0.00035 -0.00033 1.55873 A2 1.55840 0.00000 0.00001 -0.00021 -0.00020 1.55819 A3 1.49911 0.00000 -0.00007 0.00014 0.00007 1.49918 A4 1.67368 0.00002 0.00005 0.00061 0.00067 1.67435 A5 3.01660 -0.00001 -0.00010 -0.00022 -0.00032 3.01628 A6 1.55827 -0.00001 -0.00000 -0.00015 -0.00015 1.55813 A7 1.67533 0.00000 0.00008 0.00025 0.00032 1.67566 A8 3.01657 -0.00001 -0.00010 -0.00021 -0.00031 3.01626 A9 1.49944 0.00001 -0.00007 0.00009 0.00001 1.49946 A10 3.01605 0.00001 -0.00010 -0.00014 -0.00024 3.01581 A11 1.49911 0.00000 -0.00007 0.00014 0.00007 1.49918 A12 1.67533 0.00000 0.00008 0.00025 0.00033 1.67565 A13 1.55839 0.00000 0.00001 -0.00021 -0.00020 1.55819 A14 1.55827 -0.00001 -0.00000 -0.00015 -0.00015 1.55812 A15 1.55902 -0.00002 0.00002 -0.00034 -0.00033 1.55870 A16 1.79991 -0.00002 0.00003 -0.00006 -0.00003 1.79988 A17 1.79977 -0.00003 0.00003 -0.00007 -0.00003 1.79974 A18 1.80006 -0.00002 0.00003 -0.00011 -0.00008 1.79998 A19 2.16280 0.00002 -0.00000 0.00002 0.00002 2.16282 A20 2.03777 -0.00000 -0.00002 0.00007 0.00005 2.03782 A21 2.08259 -0.00002 0.00002 -0.00010 -0.00008 2.08251 A22 2.16274 0.00002 0.00001 0.00000 0.00001 2.16275 A23 2.03794 -0.00002 0.00001 -0.00011 -0.00010 2.03784 A24 2.08249 -0.00000 -0.00002 0.00010 0.00008 2.08257 A25 2.16282 0.00002 -0.00000 0.00002 0.00002 2.16284 A26 2.03775 -0.00000 -0.00001 0.00004 0.00004 2.03779 A27 2.08259 -0.00002 0.00001 -0.00007 -0.00006 2.08253 A28 2.16273 0.00002 0.00001 0.00000 0.00001 2.16274 A29 2.08249 -0.00000 -0.00002 0.00010 0.00008 2.08257 A30 2.03794 -0.00002 0.00001 -0.00011 -0.00010 2.03784 A31 1.80006 -0.00002 0.00003 -0.00011 -0.00008 1.79998 A32 1.79991 -0.00002 0.00003 -0.00005 -0.00003 1.79988 A33 2.16280 0.00002 -0.00000 0.00002 0.00002 2.16282 A34 2.08259 -0.00002 0.00002 -0.00010 -0.00008 2.08251 A35 2.03777 -0.00000 -0.00002 0.00007 0.00005 2.03782 A36 2.16281 0.00002 -0.00000 0.00003 0.00003 2.16284 A37 2.08259 -0.00002 0.00001 -0.00007 -0.00006 2.08253 A38 2.03775 -0.00000 -0.00001 0.00004 0.00004 2.03779 A39 1.79977 -0.00003 0.00003 -0.00007 -0.00003 1.79974 D1 -1.67303 -0.00001 -0.00005 -0.00007 -0.00013 -1.67315 D2 3.05174 0.00000 -0.00005 0.00007 0.00002 3.05176 D3 0.00343 -0.00000 0.00002 0.00020 0.00022 0.00365 D4 1.55431 -0.00000 0.00002 -0.00004 -0.00002 1.55428 D5 -0.83007 -0.00001 0.00006 -0.00135 -0.00129 -0.83136 D6 3.05215 -0.00001 -0.00005 -0.00008 -0.00013 3.05202 D7 -1.67250 -0.00000 -0.00004 -0.00029 -0.00033 -1.67283 D8 1.55467 -0.00001 0.00002 -0.00018 -0.00016 1.55451 D9 -0.84146 0.00000 -0.00008 0.00121 0.00113 -0.84033 D10 0.00401 0.00000 0.00003 -0.00003 0.00001 0.00401 D11 -1.67025 -0.00002 -0.00002 -0.00086 -0.00088 -1.67113 D12 3.05372 -0.00000 -0.00004 -0.00051 -0.00055 3.05317 D13 -0.83417 -0.00001 0.00000 -0.00055 -0.00055 -0.83472 D14 0.00460 0.00000 0.00003 -0.00023 -0.00020 0.00440 D15 1.55599 -0.00001 0.00004 -0.00058 -0.00055 1.55545 D16 0.00462 0.00000 0.00004 -0.00025 -0.00021 0.00441 D17 1.55606 -0.00001 0.00004 -0.00060 -0.00057 1.55549 D18 -0.83422 -0.00001 0.00000 -0.00054 -0.00054 -0.83476 D19 -1.67023 -0.00002 -0.00002 -0.00087 -0.00089 -1.67112 D20 3.05378 -0.00000 -0.00004 -0.00054 -0.00057 3.05321 D21 1.55433 -0.00000 0.00002 -0.00006 -0.00004 1.55430 D22 -0.83033 -0.00001 0.00006 -0.00130 -0.00125 -0.83158 D23 0.00345 -0.00000 0.00003 0.00019 0.00021 0.00366 D24 3.05177 0.00000 -0.00005 0.00005 0.00000 3.05177 D25 -1.67301 -0.00001 -0.00005 -0.00009 -0.00014 -1.67314 D26 -0.84174 0.00000 -0.00008 0.00126 0.00118 -0.84056 D27 0.00401 0.00000 0.00004 -0.00003 0.00000 0.00401 D28 1.55468 -0.00001 0.00002 -0.00019 -0.00017 1.55451 D29 -1.67250 -0.00000 -0.00004 -0.00029 -0.00033 -1.67283 D30 3.05215 -0.00001 -0.00005 -0.00009 -0.00014 3.05201 D31 -0.01468 -0.00000 -0.00010 -0.00011 -0.00021 -0.01489 D32 3.13472 0.00002 0.00012 0.00040 0.00052 3.13524 D33 -0.01514 -0.00000 -0.00013 0.00011 -0.00002 -0.01516 D34 3.13434 0.00001 0.00012 0.00037 0.00049 3.13484 D35 -0.01571 -0.00001 -0.00011 0.00027 0.00016 -0.01555 D36 3.13398 0.00001 0.00008 0.00047 0.00055 3.13453 D37 0.02245 0.00001 0.00016 -0.00013 0.00003 0.02249 D38 -3.12744 -0.00001 -0.00003 -0.00033 -0.00037 -3.12780 D39 -3.12713 -0.00001 -0.00007 -0.00065 -0.00072 -3.12785 D40 0.00617 -0.00003 -0.00027 -0.00085 -0.00112 0.00505 D41 0.02246 0.00001 0.00016 -0.00013 0.00003 0.02249 D42 -3.12713 -0.00001 -0.00007 -0.00064 -0.00072 -3.12784 D43 -3.12743 -0.00001 -0.00003 -0.00034 -0.00037 -3.12780 D44 0.00617 -0.00003 -0.00027 -0.00085 -0.00112 0.00505 D45 0.02236 0.00000 0.00019 -0.00016 0.00003 0.02238 D46 -3.12731 -0.00001 -0.00006 -0.00043 -0.00050 -3.12781 D47 -3.12731 -0.00001 -0.00006 -0.00044 -0.00050 -3.12781 D48 0.00620 -0.00002 -0.00032 -0.00071 -0.00102 0.00518 D49 -0.01573 -0.00001 -0.00012 0.00029 0.00017 -0.01556 D50 3.13397 0.00001 0.00008 0.00048 0.00056 3.13453 D51 -0.01470 -0.00000 -0.00011 -0.00010 -0.00020 -0.01490 D52 3.13470 0.00002 0.00012 0.00041 0.00053 3.13523 D53 -0.01514 -0.00000 -0.00013 0.00011 -0.00002 -0.01515 D54 3.13434 0.00001 0.00012 0.00038 0.00050 3.13484 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-3.356239D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4115 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4109 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4111 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4111 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4115 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4109 -DE/DX = 0.0 ! ! R7 R(2,5) 1.705 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.7051 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.7051 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.3827 -DE/DX = -0.0002 ! ! R11 R(5,19) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3827 -DE/DX = -0.0002 ! ! R13 R(6,17) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3826 -DE/DX = -0.0002 ! ! R15 R(7,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(8,9) 1.7051 -DE/DX = 0.0001 ! ! R17 R(8,18) 1.0887 -DE/DX = 0.0 ! ! R18 R(10,11) 1.705 -DE/DX = 0.0001 ! ! R19 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R20 R(12,13) 1.7051 -DE/DX = 0.0001 ! ! R21 R(12,15) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.3279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.2895 -DE/DX = 0.0 ! ! A3 A(2,1,9) 85.8924 -DE/DX = 0.0 ! ! A4 A(2,1,10) 95.8948 -DE/DX = 0.0 ! ! A5 A(2,1,13) 172.8383 -DE/DX = 0.0 ! ! A6 A(3,1,4) 89.2825 -DE/DX = 0.0 ! ! A7 A(3,1,9) 95.9895 -DE/DX = 0.0 ! ! A8 A(3,1,10) 172.8367 -DE/DX = 0.0 ! ! A9 A(3,1,13) 85.9117 -DE/DX = 0.0 ! ! A10 A(4,1,9) 172.8072 -DE/DX = 0.0 ! ! A11 A(4,1,10) 85.8925 -DE/DX = 0.0 ! ! A12 A(4,1,13) 95.9893 -DE/DX = 0.0 ! ! A13 A(9,1,10) 89.2891 -DE/DX = 0.0 ! ! A14 A(9,1,13) 89.2821 -DE/DX = 0.0 ! ! A15 A(10,1,13) 89.3253 -DE/DX = 0.0 ! ! A16 A(1,2,5) 103.1272 -DE/DX = 0.0 ! ! A17 A(1,3,7) 103.1192 -DE/DX = 0.0 ! ! A18 A(1,4,6) 103.1358 -DE/DX = 0.0 ! ! A19 A(2,5,8) 123.9194 -DE/DX = 0.0 ! ! A20 A(2,5,19) 116.7556 -DE/DX = 0.0 ! ! A21 A(8,5,19) 119.3235 -DE/DX = 0.0 ! ! A22 A(4,6,11) 123.9156 -DE/DX = 0.0 ! ! A23 A(4,6,17) 116.7652 -DE/DX = 0.0 ! ! A24 A(11,6,17) 119.3176 -DE/DX = 0.0 ! ! A25 A(3,7,12) 123.9203 -DE/DX = 0.0 ! ! A26 A(3,7,14) 116.7545 -DE/DX = 0.0 ! ! A27 A(12,7,14) 119.3237 -DE/DX = 0.0 ! ! A28 A(5,8,9) 123.9154 -DE/DX = 0.0 ! ! A29 A(5,8,18) 119.3178 -DE/DX = 0.0 ! ! A30 A(9,8,18) 116.7652 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1359 -DE/DX = 0.0 ! ! A32 A(1,10,11) 103.127 -DE/DX = 0.0 ! ! A33 A(6,11,10) 123.9195 -DE/DX = 0.0 ! ! A34 A(6,11,16) 119.3234 -DE/DX = 0.0 ! ! A35 A(10,11,16) 116.7556 -DE/DX = 0.0 ! ! A36 A(7,12,13) 123.9201 -DE/DX = 0.0 ! ! A37 A(7,12,15) 119.3237 -DE/DX = 0.0 ! ! A38 A(13,12,15) 116.7546 -DE/DX = 0.0 ! ! A39 A(1,13,12) 103.1191 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -95.8573 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 174.8519 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 0.1966 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 89.0552 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -47.5596 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 174.8751 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -95.8271 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 89.0762 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -48.212 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) 0.2296 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -95.698 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 174.9653 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -47.7946 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 0.2637 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 89.1519 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.2648 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 89.1555 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -47.7973 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -95.697 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 174.9689 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 89.0567 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -47.5744 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 0.1977 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 174.8533 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -95.8562 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -48.228 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.2296 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 89.0766 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -95.8272 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 174.8753 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) -0.841 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 179.606 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) -0.8672 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) 179.5847 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -0.9003 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 179.5639 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) 1.2866 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.1888 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.1713 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) 0.3533 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) 1.2867 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) -179.1712 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.1887 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) 0.3535 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) 1.2809 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.1819 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) -179.1819 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) 0.3554 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.9012 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.563 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) -0.8421 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) 179.605 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.8672 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 179.5846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.562 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:11:51 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.290003 26.027984 -4.496530 2 16 0 20.680612 27.643272 -6.243919 3 16 0 20.444105 24.263491 -6.132212 4 16 0 17.922539 26.179210 -4.927215 5 6 0 22.359562 27.922985 -6.144427 6 6 0 17.390723 27.316721 -3.773716 7 6 0 20.348244 22.848654 -5.185436 8 6 0 23.189248 27.316869 -5.219221 9 16 0 22.657457 26.179240 -4.065825 10 16 0 19.899360 27.643141 -2.749022 11 6 0 18.220396 27.922793 -2.848469 12 6 0 20.231825 22.848632 -3.807710 13 16 0 20.135934 24.263442 -2.860895 14 1 0 20.390214 21.899476 -5.716981 15 1 0 20.189874 21.899438 -3.276192 16 1 0 17.798233 28.629567 -2.136146 17 1 0 16.329703 27.560542 -3.778622 18 1 0 24.250259 27.560730 -5.214278 19 1 0 22.781706 28.629838 -6.856684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.411452 0.000000 3 S 2.410941 3.389888 0.000000 4 S 2.411067 3.388828 3.388259 0.000000 5 C 3.254178 1.704996 4.130500 4.920318 0.000000 6 C 3.254093 4.126973 4.920148 1.705086 5.538699 7 C 3.253633 4.921303 1.705092 4.128357 5.542013 8 C 3.254094 2.729432 4.206243 5.396087 1.382665 9 S 2.411063 3.285635 3.583152 4.812634 2.729464 10 S 2.411456 3.581153 4.812978 3.285642 4.202343 11 C 3.254178 4.202366 5.396141 2.729466 5.291128 12 C 3.253634 5.396767 2.729504 4.204622 5.978008 13 S 2.410943 4.812980 3.285800 3.583150 5.396143 14 H 4.306289 5.775222 2.400809 5.002927 6.351670 15 H 4.306291 6.483815 3.716211 5.116946 7.015514 16 H 4.306805 5.114166 6.483194 3.716150 6.113208 17 H 4.306751 5.001494 5.773928 2.400931 6.487496 18 H 4.306751 3.716093 5.118710 6.483135 2.138022 19 H 4.306804 2.400706 5.005420 5.774074 1.088649 6 7 8 9 10 6 C 0.000000 7 C 5.541074 0.000000 8 C 5.975983 5.295035 0.000000 9 S 5.396080 4.204617 1.705087 0.000000 10 S 2.729434 5.396732 4.126948 3.388816 0.000000 11 C 1.382665 5.977963 5.538691 4.920309 1.704997 12 C 5.294982 1.382635 5.541106 4.128349 4.921247 13 S 4.206178 2.729504 4.920146 3.388247 3.389815 14 H 6.489974 1.088688 6.118047 5.116941 6.483780 15 H 6.117984 2.138060 6.490005 5.002918 5.775156 16 H 2.138052 7.015674 6.347564 5.774065 2.400706 17 H 1.088686 6.350566 7.013420 6.483129 3.716094 18 H 7.013415 6.118024 1.088686 2.400932 5.001460 19 H 6.347572 6.491295 2.138052 3.716149 5.114135 11 12 13 14 15 11 C 0.000000 12 C 5.541940 0.000000 13 S 4.130410 1.705093 0.000000 14 H 7.015470 2.138060 3.716211 0.000000 15 H 6.351582 1.088687 2.400811 2.448997 0.000000 16 H 1.088649 6.491203 5.005313 8.052011 7.232862 17 H 2.138021 6.117965 5.118641 7.231367 6.870332 18 H 6.487480 6.350599 5.773923 6.870404 7.231399 19 H 6.113203 7.015731 6.483198 7.232976 8.052068 16 17 18 19 16 H 0.000000 17 H 2.448902 0.000000 18 H 7.228136 8.049616 0.000000 19 H 6.864291 7.228154 2.448906 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4207964 0.4204617 0.3205599 Leave Link 202 at Wed Nov 1 11:11:51 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.75248 -88.87792 -88.87791 -88.87791 -88.87790 Alpha occ. eigenvalues -- -88.87790 -88.87790 -24.70751 -21.01163 -21.01163 Alpha occ. eigenvalues -- -21.01038 -10.24519 -10.24518 -10.24516 -10.24464 Alpha occ. eigenvalues -- -10.24463 -10.24462 -7.95256 -7.95256 -7.95255 Alpha occ. eigenvalues -- -7.95253 -7.95253 -7.95252 -5.91503 -5.91502 Alpha occ. eigenvalues -- -5.91502 -5.91499 -5.91498 -5.91497 -5.91380 Alpha occ. eigenvalues -- -5.91379 -5.91379 -5.91378 -5.91378 -5.91377 Alpha occ. eigenvalues -- -5.90980 -5.90979 -5.90978 -5.90977 -5.90976 Alpha occ. eigenvalues -- -5.90975 -2.84708 -1.79053 -1.79052 -1.78818 Alpha occ. eigenvalues -- -0.85357 -0.84970 -0.84969 -0.76450 -0.76174 Alpha occ. eigenvalues -- -0.76173 -0.68884 -0.67348 -0.67347 -0.55780 Alpha occ. eigenvalues -- -0.55014 -0.55014 -0.50163 -0.50139 -0.50138 Alpha occ. eigenvalues -- -0.45123 -0.41941 -0.41939 -0.39177 -0.38204 Alpha occ. eigenvalues -- -0.38200 -0.37090 -0.37088 -0.36526 -0.32410 Alpha occ. eigenvalues -- -0.30621 -0.29932 -0.29931 -0.29566 -0.29565 Alpha occ. eigenvalues -- -0.28323 -0.28322 -0.27871 -0.22835 -0.22835 Alpha occ. eigenvalues -- -0.21077 Alpha virt. eigenvalues -- -0.08245 -0.07077 -0.07075 -0.03097 -0.03096 Alpha virt. eigenvalues -- -0.01695 -0.01694 -0.01401 -0.00885 0.01902 Alpha virt. eigenvalues -- 0.01903 0.03353 0.04055 0.04056 0.04792 Alpha virt. eigenvalues -- 0.04793 0.05308 0.05309 0.05976 0.05979 Alpha virt. eigenvalues -- 0.06700 0.08034 0.08112 0.08112 0.08998 Alpha virt. eigenvalues -- 0.08999 0.09018 0.09786 0.11422 0.11425 Alpha virt. eigenvalues -- 0.11472 0.13303 0.13304 0.14114 0.14665 Alpha virt. eigenvalues -- 0.14669 0.16330 0.16599 0.16662 0.16666 Alpha virt. eigenvalues -- 0.17221 0.17224 0.19891 0.21632 0.21633 Alpha virt. eigenvalues -- 0.22437 0.23654 0.23660 0.23834 0.25699 Alpha virt. eigenvalues -- 0.26232 0.26238 0.28004 0.28010 0.29141 Alpha virt. eigenvalues -- 0.29513 0.31085 0.31092 0.38051 0.39029 Alpha virt. eigenvalues -- 0.39038 0.41829 0.41832 0.44577 0.47966 Alpha virt. eigenvalues -- 0.47968 0.49506 0.50249 0.50752 0.50756 Alpha virt. eigenvalues -- 0.51862 0.53242 0.53262 0.54399 0.56915 Alpha virt. eigenvalues -- 0.56933 0.57203 0.57262 0.59707 0.59713 Alpha virt. eigenvalues -- 0.60279 0.60355 0.60365 0.61867 0.61870 Alpha virt. eigenvalues -- 0.63661 0.63665 0.64648 0.65469 0.66162 Alpha virt. eigenvalues -- 0.66177 0.66640 0.70394 0.70396 0.76042 Alpha virt. eigenvalues -- 0.76048 0.76215 0.76761 0.77850 0.77868 Alpha virt. eigenvalues -- 0.79197 0.79209 0.80446 0.81476 0.81547 Alpha virt. eigenvalues -- 0.81570 0.84478 0.84486 0.85427 0.88323 Alpha virt. eigenvalues -- 0.88326 0.88505 0.88715 0.88722 0.89853 Alpha virt. eigenvalues -- 0.90663 0.91044 0.91045 0.93307 0.93313 Alpha virt. eigenvalues -- 0.99015 0.99878 0.99892 1.00311 1.02598 Alpha virt. eigenvalues -- 1.02612 1.05669 1.05793 1.05808 1.06244 Alpha virt. eigenvalues -- 1.08245 1.10131 1.10135 1.10742 1.11862 Alpha virt. eigenvalues -- 1.11871 1.12611 1.13349 1.13359 1.17076 Alpha virt. eigenvalues -- 1.20999 1.21000 1.26943 1.30233 1.30273 Alpha virt. eigenvalues -- 1.41871 1.42715 1.42730 1.45305 1.46698 Alpha virt. eigenvalues -- 1.46699 1.56176 1.56178 1.63958 1.64703 Alpha virt. eigenvalues -- 1.64711 1.66518 1.69779 1.69788 1.86919 Alpha virt. eigenvalues -- 1.87067 1.87068 1.89776 1.93920 1.93922 Alpha virt. eigenvalues -- 2.03658 2.05525 2.05532 2.05656 2.12397 Alpha virt. eigenvalues -- 2.12399 2.28364 2.28365 2.28435 2.29730 Alpha virt. eigenvalues -- 2.29731 2.32231 2.36035 2.37162 2.37705 Alpha virt. eigenvalues -- 2.37715 2.44745 2.45183 2.45195 2.62354 Alpha virt. eigenvalues -- 2.62356 2.62728 2.68472 2.68592 2.68595 Alpha virt. eigenvalues -- 2.83856 4.83614 4.84450 4.84476 5.00529 Alpha virt. eigenvalues -- 5.00533 6.97659 7.01695 7.01720 21.90551 Alpha virt. eigenvalues -- 29.34345 29.37169 29.37189 127.05651 682.74748 Beta occ. eigenvalues -- -215.75224 -88.87550 -88.87549 -88.87549 -88.87548 Beta occ. eigenvalues -- -88.87548 -88.87547 -24.75297 -21.04895 -21.04870 Beta occ. eigenvalues -- -21.04869 -10.24315 -10.24314 -10.24312 -10.24263 Beta occ. eigenvalues -- -10.24261 -10.24261 -7.95018 -7.95017 -7.95017 Beta occ. eigenvalues -- -7.95015 -7.95014 -7.95014 -5.91346 -5.91345 Beta occ. eigenvalues -- -5.91345 -5.91342 -5.91340 -5.91340 -5.90752 Beta occ. eigenvalues -- -5.90751 -5.90750 -5.90750 -5.90749 -5.90749 Beta occ. eigenvalues -- -5.90713 -5.90712 -5.90710 -5.90710 -5.90709 Beta occ. eigenvalues -- -5.90707 -2.97244 -1.92413 -1.92156 -1.92155 Beta occ. eigenvalues -- -0.84447 -0.84060 -0.84059 -0.75423 -0.75178 Beta occ. eigenvalues -- -0.75178 -0.67496 -0.65885 -0.65883 -0.54914 Beta occ. eigenvalues -- -0.54186 -0.54186 -0.49831 -0.49806 -0.49805 Beta occ. eigenvalues -- -0.44938 -0.41353 -0.41351 -0.38578 -0.37253 Beta occ. eigenvalues -- -0.37249 -0.35926 -0.35923 -0.34371 -0.33241 Beta occ. eigenvalues -- -0.31082 -0.31082 -0.30321 -0.30183 -0.30179 Beta occ. eigenvalues -- -0.26989 -0.26984 -0.26867 -0.26034 -0.26016 Beta occ. eigenvalues -- -0.26015 Beta virt. eigenvalues -- -0.14326 -0.14325 -0.13945 -0.08148 -0.08147 Beta virt. eigenvalues -- -0.01295 -0.00626 -0.00131 -0.00129 0.01840 Beta virt. eigenvalues -- 0.01841 0.03460 0.04104 0.04104 0.05013 Beta virt. eigenvalues -- 0.05137 0.05713 0.05714 0.06218 0.06221 Beta virt. eigenvalues -- 0.06996 0.07872 0.08194 0.08195 0.08922 Beta virt. eigenvalues -- 0.09016 0.09017 0.10007 0.11111 0.11600 Beta virt. eigenvalues -- 0.11603 0.13322 0.13323 0.14370 0.14962 Beta virt. eigenvalues -- 0.14966 0.15819 0.16717 0.16870 0.16872 Beta virt. eigenvalues -- 0.17422 0.17426 0.19442 0.21309 0.21312 Beta virt. eigenvalues -- 0.21684 0.23399 0.23400 0.24087 0.25417 Beta virt. eigenvalues -- 0.25861 0.25866 0.27689 0.27692 0.29180 Beta virt. eigenvalues -- 0.29492 0.31416 0.31425 0.38139 0.39240 Beta virt. eigenvalues -- 0.39250 0.42438 0.42441 0.44927 0.48927 Beta virt. eigenvalues -- 0.48929 0.50346 0.50925 0.51405 0.51408 Beta virt. eigenvalues -- 0.52732 0.53851 0.53871 0.55219 0.57587 Beta virt. eigenvalues -- 0.57923 0.57976 0.57995 0.60688 0.60689 Beta virt. eigenvalues -- 0.61109 0.61113 0.61632 0.62857 0.62859 Beta virt. eigenvalues -- 0.64614 0.64619 0.65382 0.66321 0.66971 Beta virt. eigenvalues -- 0.66984 0.67559 0.71279 0.71280 0.77205 Beta virt. eigenvalues -- 0.77211 0.77645 0.77965 0.78238 0.78258 Beta virt. eigenvalues -- 0.79808 0.79814 0.81908 0.82699 0.82716 Beta virt. eigenvalues -- 0.82821 0.85562 0.85570 0.85687 0.88527 Beta virt. eigenvalues -- 0.88530 0.88745 0.88752 0.89087 0.89628 Beta virt. eigenvalues -- 0.91153 0.91546 0.91546 0.93494 0.93501 Beta virt. eigenvalues -- 0.99858 1.00591 1.00606 1.01140 1.03116 Beta virt. eigenvalues -- 1.03136 1.06027 1.06264 1.06375 1.06392 Beta virt. eigenvalues -- 1.07992 1.10742 1.10745 1.11508 1.11520 Beta virt. eigenvalues -- 1.11522 1.12687 1.13177 1.13188 1.17607 Beta virt. eigenvalues -- 1.19652 1.19662 1.20917 1.28645 1.28676 Beta virt. eigenvalues -- 1.43086 1.43228 1.43245 1.45462 1.47148 Beta virt. eigenvalues -- 1.47152 1.54130 1.54133 1.61991 1.64646 Beta virt. eigenvalues -- 1.64667 1.65416 1.67454 1.67455 1.87927 Beta virt. eigenvalues -- 1.88076 1.88078 1.90467 1.93977 1.93978 Beta virt. eigenvalues -- 2.04134 2.05758 2.05765 2.06005 2.13040 Beta virt. eigenvalues -- 2.13044 2.24472 2.27341 2.27351 2.28982 Beta virt. eigenvalues -- 2.29528 2.29529 2.29636 2.32369 2.32374 Beta virt. eigenvalues -- 2.33052 2.38827 2.39404 2.39418 2.62483 Beta virt. eigenvalues -- 2.62485 2.62846 2.68774 2.68938 2.68941 Beta virt. eigenvalues -- 2.77547 4.72777 4.74331 4.74359 4.95356 Beta virt. eigenvalues -- 4.95360 6.89257 6.93611 6.93637 21.83857 Beta virt. eigenvalues -- 29.28713 29.31726 29.31746 127.03361 682.74320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 24.443384 -0.019022 -0.021059 -0.020403 -0.015386 -0.015529 2 S -0.019022 15.713401 -0.010551 -0.010606 0.376157 0.000836 3 S -0.021059 -0.010551 15.714753 -0.010455 0.000764 0.012681 4 S -0.020403 -0.010606 -0.010455 15.714501 0.012658 0.376127 5 C -0.015386 0.376157 0.000764 0.012658 5.176559 0.000011 6 C -0.015529 0.000836 0.012681 0.376127 0.000011 5.176684 7 C -0.015149 0.012677 0.375937 0.000811 0.000011 0.000011 8 C -0.015528 -0.105556 -0.001987 -0.002397 0.507552 0.000000 9 S -0.020405 0.025548 0.030944 -0.060685 -0.105522 -0.002397 10 S -0.019026 0.030337 -0.060455 0.025551 -0.001995 -0.105553 11 C -0.015386 -0.001995 -0.002389 -0.105522 -0.000058 0.507551 12 C -0.015147 -0.002368 -0.105646 -0.001984 0.000000 -0.000057 13 S -0.021046 -0.060455 0.026027 0.030942 -0.002388 -0.001986 14 H 0.004576 -0.000413 -0.055672 0.000464 -0.000000 0.000000 15 H 0.004575 0.000174 0.010681 0.001464 0.000000 0.000000 16 H 0.004640 0.001473 0.000175 0.010637 0.000000 -0.039053 17 H 0.004703 0.000474 -0.000406 -0.055731 0.000000 0.348888 18 H 0.004703 0.010629 0.001451 0.000178 -0.039055 0.000000 19 H 0.004639 -0.055707 0.000456 -0.000407 0.348894 -0.000000 7 8 9 10 11 12 1 Cr -0.015149 -0.015528 -0.020405 -0.019026 -0.015386 -0.015147 2 S 0.012677 -0.105556 0.025548 0.030337 -0.001995 -0.002368 3 S 0.375937 -0.001987 0.030944 -0.060455 -0.002389 -0.105646 4 S 0.000811 -0.002397 -0.060685 0.025551 -0.105522 -0.001984 5 C 0.000011 0.507552 -0.105522 -0.001995 -0.000058 0.000000 6 C 0.000011 0.000000 -0.002397 -0.105553 0.507551 -0.000057 7 C 5.176564 -0.000057 -0.001983 -0.002369 0.000000 0.507549 8 C -0.000057 5.176685 0.376127 0.000836 0.000011 0.000011 9 S -0.001983 0.376127 15.714495 -0.010605 0.012659 0.000811 10 S -0.002369 0.000836 -0.010605 15.713404 0.376157 0.012676 11 C 0.000000 0.000011 0.012659 0.376157 5.176562 0.000011 12 C 0.507549 0.000011 0.000811 0.012676 0.000011 5.176567 13 S -0.105648 0.012681 -0.010454 -0.010557 0.000765 0.375932 14 H 0.348903 0.000000 0.001464 0.000174 0.000000 -0.039047 15 H -0.039047 0.000000 0.000464 -0.000413 -0.000000 0.348903 16 H 0.000000 -0.000000 -0.000407 -0.055708 0.348894 0.000000 17 H -0.000000 0.000000 0.000178 0.010629 -0.039055 0.000000 18 H 0.000000 0.348888 -0.055731 0.000474 0.000000 -0.000000 19 H 0.000000 -0.039053 0.010637 0.001473 0.000000 0.000000 13 14 15 16 17 18 1 Cr -0.021046 0.004576 0.004575 0.004640 0.004703 0.004703 2 S -0.060455 -0.000413 0.000174 0.001473 0.000474 0.010629 3 S 0.026027 -0.055672 0.010681 0.000175 -0.000406 0.001451 4 S 0.030942 0.000464 0.001464 0.010637 -0.055731 0.000178 5 C -0.002388 -0.000000 0.000000 0.000000 0.000000 -0.039055 6 C -0.001986 0.000000 0.000000 -0.039053 0.348888 0.000000 7 C -0.105648 0.348903 -0.039047 0.000000 -0.000000 0.000000 8 C 0.012681 0.000000 0.000000 -0.000000 0.000000 0.348888 9 S -0.010454 0.001464 0.000464 -0.000407 0.000178 -0.055731 10 S -0.010557 0.000174 -0.000413 -0.055708 0.010629 0.000474 11 C 0.000765 0.000000 -0.000000 0.348894 -0.039055 0.000000 12 C 0.375932 -0.039047 0.348903 0.000000 0.000000 -0.000000 13 S 15.714739 0.010683 -0.055670 0.000457 0.001451 -0.000406 14 H 0.010683 0.525191 -0.002695 -0.000000 -0.000000 -0.000000 15 H -0.055670 -0.002695 0.525191 -0.000000 -0.000000 -0.000000 16 H 0.000457 -0.000000 -0.000000 0.525208 -0.002695 -0.000000 17 H 0.001451 -0.000000 -0.000000 -0.002695 0.525202 -0.000000 18 H -0.000406 -0.000000 -0.000000 -0.000000 -0.000000 0.525201 19 H 0.000175 -0.000000 -0.000000 -0.000000 -0.000000 -0.002695 19 1 Cr 0.004639 2 S -0.055707 3 S 0.000456 4 S -0.000407 5 C 0.348894 6 C -0.000000 7 C 0.000000 8 C -0.039053 9 S 0.010637 10 S 0.001473 11 C 0.000000 12 C 0.000000 13 S 0.000175 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002695 19 H 0.525208 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -3.270011 0.006859 0.006665 0.007060 0.011714 0.011729 2 S 0.006859 0.506600 -0.009438 -0.009684 -0.086255 -0.003931 3 S 0.006665 -0.009438 0.506292 -0.009582 -0.003937 0.000755 4 S 0.007060 -0.009684 -0.009582 0.506349 0.000745 -0.086252 5 C 0.011714 -0.086255 -0.003937 0.000745 0.157110 -0.000008 6 C 0.011729 -0.003931 0.000755 -0.086252 -0.000008 0.157289 7 C 0.011734 0.000752 -0.086205 -0.003949 -0.000008 -0.000008 8 C 0.011730 -0.012811 -0.001123 -0.000523 0.062097 -0.000000 9 S 0.007069 0.028283 -0.002087 -0.009004 -0.012789 -0.000523 10 S 0.006872 -0.002317 -0.008953 0.028282 -0.001104 -0.012810 11 C 0.011714 -0.001104 -0.000521 -0.012789 -0.000021 0.062098 12 C 0.011733 -0.000518 -0.012788 -0.001114 -0.000000 -0.000021 13 S 0.006677 -0.008953 0.028392 -0.002089 -0.000521 -0.001122 14 H 0.000063 0.000096 -0.001130 0.000124 0.000000 0.000000 15 H 0.000063 0.000055 -0.000694 0.000010 0.000000 0.000000 16 H 0.000058 0.000015 0.000055 -0.000702 0.000000 -0.002962 17 H 0.000061 0.000123 0.000097 -0.001129 0.000000 0.000807 18 H 0.000061 -0.000694 0.000013 0.000055 -0.002962 0.000000 19 H 0.000058 -0.001125 0.000121 0.000098 0.000812 0.000000 7 8 9 10 11 12 1 Cr 0.011734 0.011730 0.007069 0.006872 0.011714 0.011733 2 S 0.000752 -0.012811 0.028283 -0.002317 -0.001104 -0.000518 3 S -0.086205 -0.001123 -0.002087 -0.008953 -0.000521 -0.012788 4 S -0.003949 -0.000523 -0.009004 0.028282 -0.012789 -0.001114 5 C -0.000008 0.062097 -0.012789 -0.001104 -0.000021 -0.000000 6 C -0.000008 -0.000000 -0.000523 -0.012810 0.062098 -0.000021 7 C 0.157088 -0.000021 -0.001114 -0.000518 -0.000000 0.062072 8 C -0.000021 0.157289 -0.086251 -0.003931 -0.000008 -0.000008 9 S -0.001114 -0.086251 0.506337 -0.009686 0.000746 -0.003949 10 S -0.000518 -0.003931 -0.009686 0.506597 -0.086255 0.000752 11 C -0.000000 -0.000008 0.000746 -0.086255 0.157112 -0.000008 12 C 0.062072 -0.000008 -0.003949 0.000752 -0.000008 0.157091 13 S -0.012788 0.000755 -0.009584 -0.009444 -0.003936 -0.086205 14 H 0.000817 0.000000 0.000010 0.000055 0.000000 -0.002961 15 H -0.002961 0.000000 0.000124 0.000096 0.000000 0.000817 16 H 0.000000 0.000000 0.000099 -0.001125 0.000811 0.000000 17 H 0.000000 0.000000 0.000055 -0.000695 -0.002962 0.000000 18 H 0.000000 0.000807 -0.001129 0.000123 0.000000 0.000000 19 H 0.000000 -0.002962 -0.000702 0.000015 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.006677 0.000063 0.000063 0.000058 0.000061 0.000061 2 S -0.008953 0.000096 0.000055 0.000015 0.000123 -0.000694 3 S 0.028392 -0.001130 -0.000694 0.000055 0.000097 0.000013 4 S -0.002089 0.000124 0.000010 -0.000702 -0.001129 0.000055 5 C -0.000521 0.000000 0.000000 0.000000 0.000000 -0.002962 6 C -0.001122 0.000000 0.000000 -0.002962 0.000807 0.000000 7 C -0.012788 0.000817 -0.002961 0.000000 0.000000 0.000000 8 C 0.000755 0.000000 0.000000 0.000000 0.000000 0.000807 9 S -0.009584 0.000010 0.000124 0.000099 0.000055 -0.001129 10 S -0.009444 0.000055 0.000096 -0.001125 -0.000695 0.000123 11 C -0.003936 0.000000 0.000000 0.000811 -0.002962 0.000000 12 C -0.086205 -0.002961 0.000817 0.000000 0.000000 0.000000 13 S 0.506287 -0.000694 -0.001130 0.000121 0.000013 0.000097 14 H -0.000694 -0.001059 0.000158 0.000000 -0.000000 -0.000000 15 H -0.001130 0.000158 -0.001059 -0.000000 -0.000000 -0.000000 16 H 0.000121 0.000000 -0.000000 -0.001042 0.000158 -0.000000 17 H 0.000013 -0.000000 -0.000000 0.000158 -0.001052 0.000000 18 H 0.000097 -0.000000 -0.000000 -0.000000 0.000000 -0.001052 19 H 0.000055 -0.000000 0.000000 -0.000000 -0.000000 0.000158 19 1 Cr 0.000058 2 S -0.001125 3 S 0.000121 4 S 0.000098 5 C 0.000812 6 C 0.000000 7 C 0.000000 8 C -0.002962 9 S -0.000702 10 S 0.000015 11 C 0.000000 12 C 0.000000 13 S 0.000055 14 H -0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H 0.000158 19 H -0.001042 Mulliken charges and spin densities: 1 2 1 Cr -0.258133 -3.158091 2 S 0.094969 0.405953 3 S 0.094750 0.405934 4 S 0.094857 0.405907 5 C -0.258205 0.124875 6 C -0.258213 0.125041 7 C -0.258209 0.124893 8 C -0.258213 0.125041 9 S 0.094861 0.405904 10 S 0.094969 0.405954 11 C -0.258205 0.124876 12 C -0.258210 0.124894 13 S 0.094759 0.405932 14 H 0.206372 -0.004522 15 H 0.206373 -0.004522 16 H 0.206378 -0.004513 17 H 0.206362 -0.004522 18 H 0.206362 -0.004522 19 H 0.206378 -0.004513 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.258133 -3.158091 2 S 0.094969 0.405953 3 S 0.094750 0.405934 4 S 0.094857 0.405907 5 C -0.051827 0.120361 6 C -0.051851 0.120519 7 C -0.051837 0.120371 8 C -0.051852 0.120519 9 S 0.094861 0.405904 10 S 0.094969 0.405954 11 C -0.051827 0.120363 12 C -0.051838 0.120373 13 S 0.094759 0.405932 Electronic spatial extent (au): = 645826.4027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0021 Z= 0.0001 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.0384 YY= -114.4231 ZZ= -134.2052 XY= 0.0419 XZ= -9.3692 YZ= -0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5172 YY= 8.1325 ZZ= -11.6497 XY= 0.0419 XZ= -9.3692 YZ= -0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7245.8535 YYY= -8994.6346 ZZZ= 1810.3635 XYY= -2321.6246 XXY= -3052.2489 XXZ= 155.0286 XZZ= -2638.7568 YZZ= -3482.8578 YYZ= 514.5590 XYZ= -265.6650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295870.8453 YYYY= -473156.5802 ZZZZ= -17721.8875 XXXY= -185825.0034 XXXZ= 21114.0330 YYYX= -182500.1442 YYYZ= 40445.9727 ZZZX= 36337.5445 ZZZY= 46982.4202 XXYY= -126049.8325 XXZZ= -54789.4037 YYZZ= -93276.1914 XXYZ= 2950.7165 YYXZ= 2979.4040 ZZXY= -68279.4593 N-N= 1.974029461172D+03 E-N=-1.264653618197D+04 KE= 3.658351328258D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.22954 -29.05556 -10.36775 -9.69189 2 S(33) 0.08368 14.37064 5.12780 4.79353 3 S(33) 0.08353 14.34501 5.11866 4.78498 4 S(33) 0.08365 14.36635 5.12627 4.79210 5 C(13) 0.01158 6.50990 2.32289 2.17147 6 C(13) 0.01161 6.52544 2.32844 2.17665 7 C(13) 0.01156 6.49948 2.31917 2.16799 8 C(13) 0.01161 6.52565 2.32851 2.17672 9 S(33) 0.08365 14.36653 5.12634 4.79216 10 S(33) 0.08368 14.37075 5.12784 4.79356 11 C(13) 0.01158 6.51008 2.32296 2.17153 12 C(13) 0.01156 6.50008 2.31939 2.16819 13 S(33) 0.08353 14.34565 5.11889 4.78519 14 H(1) -0.00057 -1.28468 -0.45841 -0.42852 15 H(1) -0.00057 -1.28466 -0.45840 -0.42851 16 H(1) -0.00057 -1.27670 -0.45556 -0.42586 17 H(1) -0.00057 -1.28336 -0.45793 -0.42808 18 H(1) -0.00057 -1.28332 -0.45792 -0.42807 19 H(1) -0.00057 -1.27675 -0.45558 -0.42588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.039553 0.088706 -0.128259 2 Atom -0.806877 0.506268 0.300609 3 Atom 1.207825 -0.616426 -0.591399 4 Atom -0.320432 0.285807 0.034625 5 Atom -0.084981 0.061649 0.023332 6 Atom -0.095141 0.060138 0.035003 7 Atom 0.184391 -0.113039 -0.071352 8 Atom -0.095137 0.060113 0.035024 9 Atom -0.320404 0.285614 0.034790 10 Atom -0.806912 0.506430 0.300482 11 Atom -0.084985 0.061676 0.023310 12 Atom 0.184392 -0.113039 -0.071353 13 Atom 1.207820 -0.616409 -0.591411 14 Atom -0.001897 -0.000796 0.002693 15 Atom -0.001897 -0.000795 0.002692 16 Atom -0.009268 0.003412 0.005856 17 Atom 0.010020 -0.005248 -0.004772 18 Atom 0.010020 -0.005249 -0.004771 19 Atom -0.009268 0.003414 0.005854 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000004 -0.102743 0.000003 2 Atom -0.218780 -0.275515 0.755672 3 Atom -0.016445 0.175153 0.260245 4 Atom 0.235128 -0.112892 -1.015862 5 Atom -0.046187 -0.012020 0.135775 6 Atom 0.050648 -0.021836 -0.128650 7 Atom -0.004463 0.022546 -0.007204 8 Atom -0.050653 -0.021846 0.128651 9 Atom -0.235154 -0.112953 1.015866 10 Atom 0.218741 -0.275450 -0.755669 11 Atom 0.046181 -0.012009 -0.135774 12 Atom 0.004468 0.022546 0.007204 13 Atom 0.016478 0.175159 -0.260248 14 Atom -0.000576 -0.000111 0.010349 15 Atom 0.000576 -0.000111 -0.010349 16 Atom 0.000340 -0.001681 0.006664 17 Atom 0.000915 0.004857 -0.003700 18 Atom -0.000915 0.004857 0.003700 19 Atom -0.000341 -0.001680 -0.006665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1770 5.349 1.909 1.784 0.4286 -0.0000 0.9035 1 Cr(53) Bbb 0.0883 -2.668 -0.952 -0.890 0.9035 -0.0047 -0.4286 Bcc 0.0887 -2.681 -0.957 -0.894 0.0043 1.0000 -0.0020 Baa -0.8735 -35.811 -12.778 -11.945 0.9787 0.0454 0.2004 2 S(33) Bbb -0.3516 -14.416 -5.144 -4.809 -0.1183 -0.6732 0.7300 Bcc 1.2251 50.227 17.922 16.754 -0.1681 0.7381 0.6534 Baa -0.8730 -35.793 -12.772 -11.939 0.0644 0.7126 -0.6986 3 S(33) Bbb -0.3517 -14.421 -5.146 -4.810 -0.0722 0.7015 0.7090 Bcc 1.2248 50.214 17.918 16.750 0.9953 0.0048 0.0967 Baa -0.8731 -35.795 -12.773 -11.940 -0.1350 0.6685 0.7314 4 S(33) Bbb -0.3516 -14.413 -5.143 -4.808 0.9777 -0.0297 0.2077 Bcc 1.2246 50.209 17.916 16.748 0.1606 0.7431 -0.6496 Baa -0.1142 -15.325 -5.468 -5.112 0.6748 0.5539 -0.4878 5 C(13) Bbb -0.0722 -9.686 -3.456 -3.231 0.7212 -0.3547 0.5950 Bcc 0.1864 25.011 8.925 8.343 -0.1565 0.7533 0.6388 Baa -0.1143 -15.335 -5.472 -5.115 0.8663 -0.4339 -0.2473 6 C(13) Bbb -0.0723 -9.697 -3.460 -3.235 0.4648 0.5192 0.7173 Bcc 0.1865 25.032 8.932 8.350 0.1829 0.7363 -0.6515 Baa -0.1143 -15.331 -5.471 -5.114 0.0023 0.9864 0.1644 7 C(13) Bbb -0.0722 -9.688 -3.457 -3.232 -0.0892 -0.1636 0.9825 Bcc 0.1864 25.020 8.928 8.346 0.9960 -0.0169 0.0876 Baa -0.1143 -15.335 -5.472 -5.115 0.8663 0.4340 -0.2472 8 C(13) Bbb -0.0723 -9.697 -3.460 -3.235 0.4648 -0.5192 0.7172 Bcc 0.1865 25.032 8.932 8.350 -0.1829 0.7363 0.6515 Baa -0.8731 -35.795 -12.773 -11.940 -0.1350 -0.6686 0.7313 9 S(33) Bbb -0.3515 -14.413 -5.143 -4.808 0.9777 0.0297 0.2077 Bcc 1.2246 50.208 17.916 16.748 -0.1606 0.7431 0.6497 Baa -0.8735 -35.811 -12.778 -11.945 0.9787 -0.0454 0.2004 10 S(33) Bbb -0.3516 -14.416 -5.144 -4.809 -0.1183 0.6731 0.7300 Bcc 1.2251 50.227 17.922 16.754 0.1680 0.7382 -0.6534 Baa -0.1142 -15.325 -5.468 -5.112 0.6748 -0.5538 -0.4879 11 C(13) Bbb -0.0722 -9.686 -3.456 -3.231 0.7212 0.3547 0.5950 Bcc 0.1864 25.011 8.925 8.343 0.1565 0.7533 -0.6387 Baa -0.1143 -15.331 -5.471 -5.114 -0.0023 0.9864 -0.1644 12 C(13) Bbb -0.0722 -9.689 -3.457 -3.232 -0.0892 0.1636 0.9825 Bcc 0.1865 25.020 8.928 8.346 0.9960 0.0170 0.0876 Baa -0.8730 -35.794 -12.772 -11.939 -0.0644 0.7126 0.6986 13 S(33) Bbb -0.3517 -14.420 -5.145 -4.810 -0.0722 -0.7016 0.7090 Bcc 1.2248 50.214 17.918 16.750 0.9953 -0.0048 0.0967 Baa -0.0096 -5.103 -1.821 -1.702 0.0481 0.7634 -0.6441 14 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.9983 -0.0147 0.0572 Bcc 0.0115 6.114 2.182 2.039 -0.0342 0.6457 0.7628 Baa -0.0096 -5.103 -1.821 -1.702 -0.0481 0.7634 0.6442 15 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.9983 0.0147 0.0572 Bcc 0.0115 6.114 2.182 2.039 -0.0342 -0.6458 0.7628 Baa -0.0096 -5.103 -1.821 -1.702 0.9829 -0.1039 0.1520 16 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.1766 0.7652 -0.6191 Bcc 0.0115 6.117 2.183 2.041 -0.0520 0.6354 0.7704 Baa -0.0096 -5.109 -1.823 -1.704 -0.2095 0.6607 0.7209 17 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.1991 0.7506 -0.6300 Bcc 0.0115 6.122 2.185 2.042 0.9573 -0.0115 0.2888 Baa -0.0096 -5.109 -1.823 -1.704 -0.2095 -0.6607 0.7208 18 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 -0.1992 0.7505 0.6301 Bcc 0.0115 6.122 2.185 2.042 0.9573 0.0116 0.2889 Baa -0.0096 -5.103 -1.821 -1.702 0.9829 0.1039 0.1520 19 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 -0.1766 0.7651 0.6192 Bcc 0.0115 6.117 2.183 2.041 -0.0520 -0.6355 0.7704 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 11:11:52 2017, MaxMem= 16106127360 cpu: 7.6 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-13\FOpt\UB3LYP\Gen\C6H6Cr1S6\DSMALL\01-Nov-2017\0\\ #p opt freq ub3lyp/gen guess=read geom=connectivity symmetry=none\\Tit le Card Required\\0,1\Cr,20.2900025231,26.0279840239,-4.4965301743\S,2 0.6806122784,27.6432722088,-6.243918744\S,20.4441054932,24.2634905572, -6.1322116043\S,17.9225387808,26.1792104747,-4.9272153214\C,22.3595623 861,27.922985491,-6.1444270232\C,17.3907230745,27.3167207807,-3.773716 1464\C,20.3482435507,22.8486536405,-5.1854357933\C,23.1892478176,27.31 6868929,-5.2192205347\S,22.6574572702,26.1792399707,-4.065825107\S,19. 899360004,27.6431409564,-2.7490219595\C,18.2203959839,27.9227926007,-2 .8484688532\C,20.2318245887,22.8486319268,-3.8077103958\S,20.135933704 4,24.2634420355,-2.8608952106\H,20.3902141834,21.8994758541,-5.7169812 6\H,20.1898736524,21.8994381032,-3.2761923678\H,17.7982325742,28.62956 70979,-2.1361457509\H,16.3297025741,27.560542199,-3.778622146\H,24.250 2589016,27.5607296748,-5.2142782579\H,22.7817056589,28.6298384752,-6.8 566843498\\Version=ES64L-G16RevA.03\HF=-3665.9426481\S2=2.65239\S2-1=0 .\S2A=8.155096\RMSD=6.915e-09\RMSF=8.534e-05\Dipole=-0.0000042,0.00080 91,0.0000242\Quadrupole=2.6149467,6.0463032,-8.6612499,0.0311425,-6.96 58022,-0.0054732\PG=Unknown\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Leave Link 9999 at Wed Nov 1 11:11:52 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 Job cpu time: 0 days 5 hours 42 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 21 minutes 30.6 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 11:11:52 2017. (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Nov 1 11:11:52 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) Structure from the checkpoint file: "uopt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cr,0,20.2900025231,26.0279840239,-4.4965301743 S,0,20.6806122784,27.6432722088,-6.243918744 S,0,20.4441054932,24.2634905572,-6.1322116043 S,0,17.9225387808,26.1792104747,-4.9272153214 C,0,22.3595623861,27.922985491,-6.1444270232 C,0,17.3907230745,27.3167207807,-3.7737161464 C,0,20.3482435507,22.8486536405,-5.1854357933 C,0,23.1892478176,27.316868929,-5.2192205347 S,0,22.6574572702,26.1792399707,-4.065825107 S,0,19.899360004,27.6431409564,-2.7490219595 C,0,18.2203959839,27.9227926007,-2.8484688532 C,0,20.2318245887,22.8486319268,-3.8077103958 S,0,20.1359337044,24.2634420355,-2.8608952106 H,0,20.3902141834,21.8994758541,-5.71698126 H,0,20.1898736524,21.8994381032,-3.2761923678 H,0,17.7982325742,28.6295670979,-2.1361457509 H,0,16.3297025741,27.560542199,-3.778622146 H,0,24.2502589016,27.5607296748,-5.2142782579 H,0,22.7817056589,28.6298384752,-6.8566843498 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 19 NQM= 19 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 52 32 32 32 12 12 12 12 32 32 AtmWgt= 51.9405097 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 24.7200000 13.6000000 13.6000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 13.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 24.0000000 16.0000000 16.0000000 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 Atom 11 12 13 14 15 16 17 18 19 IAtWgt= 12 12 32 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 8.5 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4115 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4109 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.4111 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4111 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4115 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4109 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.705 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.7051 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.7051 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3827 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.3827 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.3826 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.7051 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.705 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.7051 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.3279 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.2895 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 85.8924 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 95.8948 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 172.8383 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 89.2825 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 95.9895 calculate D2E/DX2 analytically ! ! A8 A(3,1,10) 172.8367 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 85.9117 calculate D2E/DX2 analytically ! ! A10 A(4,1,9) 172.8072 calculate D2E/DX2 analytically ! ! A11 A(4,1,10) 85.8925 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 95.9893 calculate D2E/DX2 analytically ! ! A13 A(9,1,10) 89.2891 calculate D2E/DX2 analytically ! ! A14 A(9,1,13) 89.2821 calculate D2E/DX2 analytically ! ! A15 A(10,1,13) 89.3253 calculate D2E/DX2 analytically ! ! A16 A(1,2,5) 103.1272 calculate D2E/DX2 analytically ! ! A17 A(1,3,7) 103.1192 calculate D2E/DX2 analytically ! ! A18 A(1,4,6) 103.1358 calculate D2E/DX2 analytically ! ! A19 A(2,5,8) 123.9194 calculate D2E/DX2 analytically ! ! A20 A(2,5,19) 116.7556 calculate D2E/DX2 analytically ! ! A21 A(8,5,19) 119.3235 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 123.9156 calculate D2E/DX2 analytically ! ! A23 A(4,6,17) 116.7652 calculate D2E/DX2 analytically ! ! A24 A(11,6,17) 119.3176 calculate D2E/DX2 analytically ! ! A25 A(3,7,12) 123.9203 calculate D2E/DX2 analytically ! ! A26 A(3,7,14) 116.7545 calculate D2E/DX2 analytically ! ! A27 A(12,7,14) 119.3237 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 123.9154 calculate D2E/DX2 analytically ! ! A29 A(5,8,18) 119.3178 calculate D2E/DX2 analytically ! ! A30 A(9,8,18) 116.7652 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 103.1359 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 103.127 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 123.9195 calculate D2E/DX2 analytically ! ! A34 A(6,11,16) 119.3234 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 116.7556 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 123.9201 calculate D2E/DX2 analytically ! ! A37 A(7,12,15) 119.3237 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 116.7546 calculate D2E/DX2 analytically ! ! A39 A(1,13,12) 103.1191 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -95.8573 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 174.8519 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) 0.1966 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) 89.0552 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -47.5596 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 174.8751 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,7) -95.8271 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 89.0762 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,7) -48.212 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,7) 0.2296 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -95.698 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) 174.9653 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) -47.7946 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,6) 0.2637 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,6) 89.1519 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 0.2648 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,8) 89.1555 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,8) -47.7973 calculate D2E/DX2 analytically ! ! D19 D(10,1,9,8) -95.697 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,8) 174.9689 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,11) 89.0567 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,11) -47.5744 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) 0.1977 calculate D2E/DX2 analytically ! ! D24 D(9,1,10,11) 174.8533 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,11) -95.8562 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,12) -48.228 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,12) 0.2296 calculate D2E/DX2 analytically ! ! D28 D(4,1,13,12) 89.0766 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,12) -95.8272 calculate D2E/DX2 analytically ! ! D30 D(10,1,13,12) 174.8753 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) -0.841 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,19) 179.606 calculate D2E/DX2 analytically ! ! D33 D(1,3,7,12) -0.8672 calculate D2E/DX2 analytically ! ! D34 D(1,3,7,14) 179.5847 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,11) -0.9003 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) 179.5639 calculate D2E/DX2 analytically ! ! D37 D(2,5,8,9) 1.2866 calculate D2E/DX2 analytically ! ! D38 D(2,5,8,18) -179.1888 calculate D2E/DX2 analytically ! ! D39 D(19,5,8,9) -179.1713 calculate D2E/DX2 analytically ! ! D40 D(19,5,8,18) 0.3533 calculate D2E/DX2 analytically ! ! D41 D(4,6,11,10) 1.2867 calculate D2E/DX2 analytically ! ! D42 D(4,6,11,16) -179.1712 calculate D2E/DX2 analytically ! ! D43 D(17,6,11,10) -179.1887 calculate D2E/DX2 analytically ! ! D44 D(17,6,11,16) 0.3535 calculate D2E/DX2 analytically ! ! D45 D(3,7,12,13) 1.2809 calculate D2E/DX2 analytically ! ! D46 D(3,7,12,15) -179.1819 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,13) -179.1819 calculate D2E/DX2 analytically ! ! D48 D(14,7,12,15) 0.3554 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,1) -0.9012 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,1) 179.563 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,6) -0.8421 calculate D2E/DX2 analytically ! ! D52 D(1,10,11,16) 179.605 calculate D2E/DX2 analytically ! ! D53 D(7,12,13,1) -0.8672 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,1) 179.5846 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.290003 26.027984 -4.496530 2 16 0 20.680612 27.643272 -6.243919 3 16 0 20.444105 24.263491 -6.132212 4 16 0 17.922539 26.179210 -4.927215 5 6 0 22.359562 27.922985 -6.144427 6 6 0 17.390723 27.316721 -3.773716 7 6 0 20.348244 22.848654 -5.185436 8 6 0 23.189248 27.316869 -5.219221 9 16 0 22.657457 26.179240 -4.065825 10 16 0 19.899360 27.643141 -2.749022 11 6 0 18.220396 27.922793 -2.848469 12 6 0 20.231825 22.848632 -3.807710 13 16 0 20.135934 24.263442 -2.860895 14 1 0 20.390214 21.899476 -5.716981 15 1 0 20.189874 21.899438 -3.276192 16 1 0 17.798233 28.629567 -2.136146 17 1 0 16.329703 27.560542 -3.778622 18 1 0 24.250259 27.560730 -5.214278 19 1 0 22.781706 28.629838 -6.856684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.411452 0.000000 3 S 2.410941 3.389888 0.000000 4 S 2.411067 3.388828 3.388259 0.000000 5 C 3.254178 1.704996 4.130500 4.920318 0.000000 6 C 3.254093 4.126973 4.920148 1.705086 5.538699 7 C 3.253633 4.921303 1.705092 4.128357 5.542013 8 C 3.254094 2.729432 4.206243 5.396087 1.382665 9 S 2.411063 3.285635 3.583152 4.812634 2.729464 10 S 2.411456 3.581153 4.812978 3.285642 4.202343 11 C 3.254178 4.202366 5.396141 2.729466 5.291128 12 C 3.253634 5.396767 2.729504 4.204622 5.978008 13 S 2.410943 4.812980 3.285800 3.583150 5.396143 14 H 4.306289 5.775222 2.400809 5.002927 6.351670 15 H 4.306291 6.483815 3.716211 5.116946 7.015514 16 H 4.306805 5.114166 6.483194 3.716150 6.113208 17 H 4.306751 5.001494 5.773928 2.400931 6.487496 18 H 4.306751 3.716093 5.118710 6.483135 2.138022 19 H 4.306804 2.400706 5.005420 5.774074 1.088649 6 7 8 9 10 6 C 0.000000 7 C 5.541074 0.000000 8 C 5.975983 5.295035 0.000000 9 S 5.396080 4.204617 1.705087 0.000000 10 S 2.729434 5.396732 4.126948 3.388816 0.000000 11 C 1.382665 5.977963 5.538691 4.920309 1.704997 12 C 5.294982 1.382635 5.541106 4.128349 4.921247 13 S 4.206178 2.729504 4.920146 3.388247 3.389815 14 H 6.489974 1.088688 6.118047 5.116941 6.483780 15 H 6.117984 2.138060 6.490005 5.002918 5.775156 16 H 2.138052 7.015674 6.347564 5.774065 2.400706 17 H 1.088686 6.350566 7.013420 6.483129 3.716094 18 H 7.013415 6.118024 1.088686 2.400932 5.001460 19 H 6.347572 6.491295 2.138052 3.716149 5.114135 11 12 13 14 15 11 C 0.000000 12 C 5.541940 0.000000 13 S 4.130410 1.705093 0.000000 14 H 7.015470 2.138060 3.716211 0.000000 15 H 6.351582 1.088687 2.400811 2.448997 0.000000 16 H 1.088649 6.491203 5.005313 8.052011 7.232862 17 H 2.138021 6.117965 5.118641 7.231367 6.870332 18 H 6.487480 6.350599 5.773923 6.870404 7.231399 19 H 6.113203 7.015731 6.483198 7.232976 8.052068 16 17 18 19 16 H 0.000000 17 H 2.448902 0.000000 18 H 7.228136 8.049616 0.000000 19 H 6.864291 7.228154 2.448906 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4207964 0.4204617 0.3205599 Leave Link 202 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from chk: "uopt2.chk" (5D, 7F) No pseudopotential information found on chk file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1974.0294611718 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 20724. Leave Link 301 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 1.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 7.8 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 11:11:53 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.6524 S= 1.2036 Leave Link 401 at Wed Nov 1 11:11:54 2017, MaxMem= 16106127360 cpu: 7.1 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.94264814882 DIIS: error= 1.19D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.94264814882 IErMin= 1 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.128 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.49D-07 OVMax= 2.56D-07 SCF Done: E(UB3LYP) = -3665.94264815 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.6524 S= 1.2036 = 0.000000000000E+00 KE= 3.658351326171D+03 PE=-1.264653617988D+04 EE= 3.348212744389D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.6524, after 8.1551 Leave Link 502 at Wed Nov 1 11:12:01 2017, MaxMem= 16106127360 cpu: 119.8 elap: 7.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 286 NBasis= 286 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 286 NOA= 81 NOB= 81 NVA= 205 NVB= 205 **** Warning!!: The largest alpha MO coefficient is 0.47598786D+02 **** Warning!!: The largest beta MO coefficient is 0.44316760D+02 Leave Link 801 at Wed Nov 1 11:12:01 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1101.exe) Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Leave Link 1101 at Wed Nov 1 11:12:02 2017, MaxMem= 16106127360 cpu: 9.5 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Nov 1 11:12:02 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 19. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 16106125780. G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Nov 1 11:14:36 2017, MaxMem= 16106127360 cpu: 2455.4 elap: 153.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5901 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1702560643. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.53D-14 1.67D-09 XBig12= 1.03D+03 1.04D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.53D-14 1.67D-09 XBig12= 3.99D+02 3.82D+00. 57 vectors produced by pass 2 Test12= 5.53D-14 1.67D-09 XBig12= 2.93D+01 1.25D+00. 57 vectors produced by pass 3 Test12= 5.53D-14 1.67D-09 XBig12= 6.37D-01 1.34D-01. 57 vectors produced by pass 4 Test12= 5.53D-14 1.67D-09 XBig12= 1.21D-02 1.37D-02. 57 vectors produced by pass 5 Test12= 5.53D-14 1.67D-09 XBig12= 1.05D-04 1.84D-03. 57 vectors produced by pass 6 Test12= 5.53D-14 1.67D-09 XBig12= 1.05D-06 1.56D-04. 47 vectors produced by pass 7 Test12= 5.53D-14 1.67D-09 XBig12= 7.57D-09 1.44D-05. 16 vectors produced by pass 8 Test12= 5.53D-14 1.67D-09 XBig12= 4.08D-11 8.35D-07. 3 vectors produced by pass 9 Test12= 5.53D-14 1.67D-09 XBig12= 1.99D-13 5.88D-08. 2 vectors produced by pass 10 Test12= 5.53D-14 1.67D-09 XBig12= 9.76D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 467 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Nov 1 11:19:46 2017, MaxMem= 16106127360 cpu: 4962.7 elap: 310.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.75248 -88.87792 -88.87791 -88.87791 -88.87790 Alpha occ. eigenvalues -- -88.87790 -88.87790 -24.70751 -21.01163 -21.01163 Alpha occ. eigenvalues -- -21.01038 -10.24519 -10.24518 -10.24516 -10.24464 Alpha occ. eigenvalues -- -10.24463 -10.24462 -7.95256 -7.95256 -7.95255 Alpha occ. eigenvalues -- -7.95253 -7.95253 -7.95252 -5.91503 -5.91502 Alpha occ. eigenvalues -- -5.91502 -5.91499 -5.91498 -5.91497 -5.91380 Alpha occ. eigenvalues -- -5.91379 -5.91379 -5.91378 -5.91378 -5.91377 Alpha occ. eigenvalues -- -5.90980 -5.90979 -5.90978 -5.90977 -5.90976 Alpha occ. eigenvalues -- -5.90975 -2.84708 -1.79053 -1.79052 -1.78818 Alpha occ. eigenvalues -- -0.85357 -0.84970 -0.84969 -0.76450 -0.76174 Alpha occ. eigenvalues -- -0.76173 -0.68884 -0.67348 -0.67347 -0.55780 Alpha occ. eigenvalues -- -0.55014 -0.55014 -0.50163 -0.50139 -0.50138 Alpha occ. eigenvalues -- -0.45123 -0.41941 -0.41939 -0.39177 -0.38204 Alpha occ. eigenvalues -- -0.38200 -0.37090 -0.37088 -0.36526 -0.32410 Alpha occ. eigenvalues -- -0.30621 -0.29932 -0.29931 -0.29566 -0.29565 Alpha occ. eigenvalues -- -0.28323 -0.28322 -0.27871 -0.22835 -0.22835 Alpha occ. eigenvalues -- -0.21077 Alpha virt. eigenvalues -- -0.08245 -0.07077 -0.07075 -0.03097 -0.03096 Alpha virt. eigenvalues -- -0.01695 -0.01694 -0.01401 -0.00885 0.01902 Alpha virt. eigenvalues -- 0.01903 0.03353 0.04055 0.04056 0.04792 Alpha virt. eigenvalues -- 0.04793 0.05308 0.05309 0.05976 0.05979 Alpha virt. eigenvalues -- 0.06700 0.08034 0.08112 0.08112 0.08998 Alpha virt. eigenvalues -- 0.08999 0.09018 0.09786 0.11422 0.11425 Alpha virt. eigenvalues -- 0.11472 0.13303 0.13304 0.14114 0.14665 Alpha virt. eigenvalues -- 0.14669 0.16330 0.16599 0.16662 0.16666 Alpha virt. eigenvalues -- 0.17221 0.17224 0.19891 0.21632 0.21633 Alpha virt. eigenvalues -- 0.22437 0.23654 0.23660 0.23834 0.25699 Alpha virt. eigenvalues -- 0.26232 0.26238 0.28004 0.28010 0.29141 Alpha virt. eigenvalues -- 0.29513 0.31085 0.31092 0.38051 0.39029 Alpha virt. eigenvalues -- 0.39038 0.41829 0.41832 0.44577 0.47966 Alpha virt. eigenvalues -- 0.47968 0.49506 0.50249 0.50752 0.50756 Alpha virt. eigenvalues -- 0.51862 0.53242 0.53262 0.54399 0.56915 Alpha virt. eigenvalues -- 0.56933 0.57203 0.57262 0.59707 0.59713 Alpha virt. eigenvalues -- 0.60279 0.60355 0.60364 0.61867 0.61870 Alpha virt. eigenvalues -- 0.63661 0.63665 0.64648 0.65469 0.66162 Alpha virt. eigenvalues -- 0.66177 0.66640 0.70394 0.70396 0.76042 Alpha virt. eigenvalues -- 0.76048 0.76215 0.76761 0.77850 0.77868 Alpha virt. eigenvalues -- 0.79197 0.79209 0.80446 0.81476 0.81547 Alpha virt. eigenvalues -- 0.81570 0.84478 0.84486 0.85427 0.88323 Alpha virt. eigenvalues -- 0.88326 0.88505 0.88715 0.88722 0.89853 Alpha virt. eigenvalues -- 0.90663 0.91044 0.91045 0.93307 0.93313 Alpha virt. eigenvalues -- 0.99015 0.99878 0.99892 1.00311 1.02598 Alpha virt. eigenvalues -- 1.02612 1.05669 1.05793 1.05808 1.06244 Alpha virt. eigenvalues -- 1.08245 1.10131 1.10135 1.10742 1.11862 Alpha virt. eigenvalues -- 1.11871 1.12611 1.13349 1.13359 1.17076 Alpha virt. eigenvalues -- 1.20999 1.21000 1.26943 1.30233 1.30273 Alpha virt. eigenvalues -- 1.41871 1.42715 1.42730 1.45305 1.46698 Alpha virt. eigenvalues -- 1.46699 1.56176 1.56178 1.63958 1.64703 Alpha virt. eigenvalues -- 1.64711 1.66518 1.69779 1.69788 1.86919 Alpha virt. eigenvalues -- 1.87067 1.87068 1.89776 1.93920 1.93922 Alpha virt. eigenvalues -- 2.03658 2.05525 2.05532 2.05656 2.12397 Alpha virt. eigenvalues -- 2.12399 2.28364 2.28365 2.28435 2.29730 Alpha virt. eigenvalues -- 2.29731 2.32231 2.36035 2.37162 2.37705 Alpha virt. eigenvalues -- 2.37715 2.44745 2.45183 2.45195 2.62354 Alpha virt. eigenvalues -- 2.62356 2.62728 2.68472 2.68592 2.68595 Alpha virt. eigenvalues -- 2.83856 4.83614 4.84450 4.84476 5.00529 Alpha virt. eigenvalues -- 5.00533 6.97659 7.01695 7.01720 21.90551 Alpha virt. eigenvalues -- 29.34345 29.37169 29.37189 127.05651 682.74748 Beta occ. eigenvalues -- -215.75224 -88.87550 -88.87549 -88.87549 -88.87548 Beta occ. eigenvalues -- -88.87548 -88.87547 -24.75297 -21.04895 -21.04870 Beta occ. eigenvalues -- -21.04869 -10.24315 -10.24314 -10.24312 -10.24263 Beta occ. eigenvalues -- -10.24261 -10.24261 -7.95018 -7.95017 -7.95017 Beta occ. eigenvalues -- -7.95015 -7.95014 -7.95014 -5.91346 -5.91345 Beta occ. eigenvalues -- -5.91344 -5.91342 -5.91340 -5.91340 -5.90752 Beta occ. eigenvalues -- -5.90751 -5.90750 -5.90750 -5.90749 -5.90749 Beta occ. eigenvalues -- -5.90713 -5.90712 -5.90710 -5.90710 -5.90709 Beta occ. eigenvalues -- -5.90707 -2.97244 -1.92413 -1.92156 -1.92155 Beta occ. eigenvalues -- -0.84447 -0.84060 -0.84059 -0.75423 -0.75178 Beta occ. eigenvalues -- -0.75178 -0.67496 -0.65885 -0.65883 -0.54914 Beta occ. eigenvalues -- -0.54186 -0.54186 -0.49831 -0.49806 -0.49805 Beta occ. eigenvalues -- -0.44938 -0.41353 -0.41351 -0.38578 -0.37253 Beta occ. eigenvalues -- -0.37249 -0.35926 -0.35923 -0.34371 -0.33241 Beta occ. eigenvalues -- -0.31082 -0.31082 -0.30321 -0.30183 -0.30179 Beta occ. eigenvalues -- -0.26989 -0.26984 -0.26867 -0.26034 -0.26016 Beta occ. eigenvalues -- -0.26015 Beta virt. eigenvalues -- -0.14326 -0.14325 -0.13945 -0.08148 -0.08147 Beta virt. eigenvalues -- -0.01295 -0.00626 -0.00131 -0.00129 0.01840 Beta virt. eigenvalues -- 0.01841 0.03460 0.04104 0.04104 0.05013 Beta virt. eigenvalues -- 0.05137 0.05713 0.05714 0.06218 0.06221 Beta virt. eigenvalues -- 0.06996 0.07872 0.08194 0.08195 0.08922 Beta virt. eigenvalues -- 0.09016 0.09017 0.10007 0.11111 0.11600 Beta virt. eigenvalues -- 0.11603 0.13322 0.13323 0.14370 0.14962 Beta virt. eigenvalues -- 0.14966 0.15819 0.16717 0.16870 0.16872 Beta virt. eigenvalues -- 0.17422 0.17426 0.19442 0.21309 0.21312 Beta virt. eigenvalues -- 0.21685 0.23399 0.23400 0.24087 0.25417 Beta virt. eigenvalues -- 0.25861 0.25866 0.27689 0.27692 0.29180 Beta virt. eigenvalues -- 0.29492 0.31416 0.31425 0.38139 0.39240 Beta virt. eigenvalues -- 0.39250 0.42438 0.42441 0.44927 0.48927 Beta virt. eigenvalues -- 0.48929 0.50346 0.50925 0.51405 0.51408 Beta virt. eigenvalues -- 0.52732 0.53851 0.53871 0.55219 0.57587 Beta virt. eigenvalues -- 0.57923 0.57976 0.57995 0.60688 0.60689 Beta virt. eigenvalues -- 0.61109 0.61113 0.61632 0.62857 0.62859 Beta virt. eigenvalues -- 0.64614 0.64619 0.65382 0.66321 0.66971 Beta virt. eigenvalues -- 0.66984 0.67559 0.71279 0.71280 0.77205 Beta virt. eigenvalues -- 0.77211 0.77645 0.77965 0.78238 0.78258 Beta virt. eigenvalues -- 0.79808 0.79814 0.81908 0.82699 0.82716 Beta virt. eigenvalues -- 0.82821 0.85562 0.85570 0.85687 0.88527 Beta virt. eigenvalues -- 0.88530 0.88745 0.88752 0.89087 0.89628 Beta virt. eigenvalues -- 0.91153 0.91546 0.91546 0.93494 0.93501 Beta virt. eigenvalues -- 0.99858 1.00591 1.00606 1.01140 1.03116 Beta virt. eigenvalues -- 1.03136 1.06027 1.06264 1.06375 1.06392 Beta virt. eigenvalues -- 1.07992 1.10742 1.10745 1.11508 1.11520 Beta virt. eigenvalues -- 1.11522 1.12687 1.13177 1.13188 1.17607 Beta virt. eigenvalues -- 1.19652 1.19662 1.20917 1.28645 1.28676 Beta virt. eigenvalues -- 1.43086 1.43228 1.43245 1.45462 1.47148 Beta virt. eigenvalues -- 1.47152 1.54130 1.54133 1.61991 1.64646 Beta virt. eigenvalues -- 1.64667 1.65416 1.67454 1.67455 1.87927 Beta virt. eigenvalues -- 1.88076 1.88078 1.90467 1.93977 1.93978 Beta virt. eigenvalues -- 2.04134 2.05758 2.05765 2.06005 2.13040 Beta virt. eigenvalues -- 2.13044 2.24472 2.27341 2.27351 2.28982 Beta virt. eigenvalues -- 2.29528 2.29529 2.29636 2.32369 2.32374 Beta virt. eigenvalues -- 2.33052 2.38827 2.39404 2.39418 2.62483 Beta virt. eigenvalues -- 2.62485 2.62846 2.68774 2.68938 2.68941 Beta virt. eigenvalues -- 2.77547 4.72777 4.74331 4.74359 4.95356 Beta virt. eigenvalues -- 4.95360 6.89257 6.93611 6.93637 21.83857 Beta virt. eigenvalues -- 29.28713 29.31726 29.31746 127.03361 682.74320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 24.443383 -0.019022 -0.021059 -0.020403 -0.015386 -0.015530 2 S -0.019022 15.713402 -0.010551 -0.010606 0.376157 0.000836 3 S -0.021059 -0.010551 15.714753 -0.010454 0.000764 0.012681 4 S -0.020403 -0.010606 -0.010454 15.714501 0.012658 0.376127 5 C -0.015386 0.376157 0.000764 0.012658 5.176559 0.000011 6 C -0.015530 0.000836 0.012681 0.376127 0.000011 5.176684 7 C -0.015149 0.012677 0.375937 0.000811 0.000011 0.000011 8 C -0.015528 -0.105556 -0.001987 -0.002397 0.507552 0.000000 9 S -0.020405 0.025548 0.030944 -0.060685 -0.105522 -0.002397 10 S -0.019026 0.030337 -0.060455 0.025551 -0.001995 -0.105553 11 C -0.015386 -0.001995 -0.002389 -0.105522 -0.000058 0.507551 12 C -0.015147 -0.002368 -0.105646 -0.001984 0.000000 -0.000057 13 S -0.021046 -0.060455 0.026027 0.030941 -0.002388 -0.001986 14 H 0.004576 -0.000413 -0.055672 0.000464 -0.000000 0.000000 15 H 0.004575 0.000174 0.010681 0.001464 0.000000 0.000000 16 H 0.004640 0.001473 0.000175 0.010637 0.000000 -0.039053 17 H 0.004703 0.000474 -0.000406 -0.055731 0.000000 0.348888 18 H 0.004703 0.010629 0.001451 0.000178 -0.039055 0.000000 19 H 0.004639 -0.055707 0.000456 -0.000407 0.348894 -0.000000 7 8 9 10 11 12 1 Cr -0.015149 -0.015528 -0.020405 -0.019026 -0.015386 -0.015147 2 S 0.012677 -0.105556 0.025548 0.030337 -0.001995 -0.002368 3 S 0.375937 -0.001987 0.030944 -0.060455 -0.002389 -0.105646 4 S 0.000811 -0.002397 -0.060685 0.025551 -0.105522 -0.001984 5 C 0.000011 0.507552 -0.105522 -0.001995 -0.000058 0.000000 6 C 0.000011 0.000000 -0.002397 -0.105553 0.507551 -0.000057 7 C 5.176565 -0.000057 -0.001983 -0.002369 0.000000 0.507549 8 C -0.000057 5.176685 0.376127 0.000836 0.000011 0.000011 9 S -0.001983 0.376127 15.714495 -0.010605 0.012659 0.000811 10 S -0.002369 0.000836 -0.010605 15.713403 0.376157 0.012676 11 C 0.000000 0.000011 0.012659 0.376157 5.176561 0.000011 12 C 0.507549 0.000011 0.000811 0.012676 0.000011 5.176568 13 S -0.105648 0.012681 -0.010454 -0.010557 0.000765 0.375932 14 H 0.348903 0.000000 0.001464 0.000174 0.000000 -0.039047 15 H -0.039047 0.000000 0.000464 -0.000413 -0.000000 0.348903 16 H 0.000000 -0.000000 -0.000407 -0.055708 0.348894 0.000000 17 H -0.000000 0.000000 0.000178 0.010629 -0.039055 0.000000 18 H 0.000000 0.348888 -0.055731 0.000474 0.000000 -0.000000 19 H 0.000000 -0.039053 0.010637 0.001473 0.000000 0.000000 13 14 15 16 17 18 1 Cr -0.021046 0.004576 0.004575 0.004640 0.004703 0.004703 2 S -0.060455 -0.000413 0.000174 0.001473 0.000474 0.010629 3 S 0.026027 -0.055672 0.010681 0.000175 -0.000406 0.001451 4 S 0.030941 0.000464 0.001464 0.010637 -0.055731 0.000178 5 C -0.002388 -0.000000 0.000000 0.000000 0.000000 -0.039055 6 C -0.001986 0.000000 0.000000 -0.039053 0.348888 0.000000 7 C -0.105648 0.348903 -0.039047 0.000000 -0.000000 0.000000 8 C 0.012681 0.000000 0.000000 -0.000000 0.000000 0.348888 9 S -0.010454 0.001464 0.000464 -0.000407 0.000178 -0.055731 10 S -0.010557 0.000174 -0.000413 -0.055708 0.010629 0.000474 11 C 0.000765 0.000000 -0.000000 0.348894 -0.039055 0.000000 12 C 0.375932 -0.039047 0.348903 0.000000 0.000000 -0.000000 13 S 15.714739 0.010683 -0.055670 0.000457 0.001451 -0.000406 14 H 0.010683 0.525191 -0.002695 -0.000000 -0.000000 -0.000000 15 H -0.055670 -0.002695 0.525191 -0.000000 -0.000000 -0.000000 16 H 0.000457 -0.000000 -0.000000 0.525208 -0.002695 -0.000000 17 H 0.001451 -0.000000 -0.000000 -0.002695 0.525202 -0.000000 18 H -0.000406 -0.000000 -0.000000 -0.000000 -0.000000 0.525201 19 H 0.000175 -0.000000 -0.000000 -0.000000 -0.000000 -0.002695 19 1 Cr 0.004639 2 S -0.055707 3 S 0.000456 4 S -0.000407 5 C 0.348894 6 C -0.000000 7 C 0.000000 8 C -0.039053 9 S 0.010637 10 S 0.001473 11 C 0.000000 12 C 0.000000 13 S 0.000175 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002695 19 H 0.525208 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -3.270011 0.006859 0.006665 0.007060 0.011714 0.011730 2 S 0.006859 0.506599 -0.009438 -0.009684 -0.086255 -0.003931 3 S 0.006665 -0.009438 0.506292 -0.009582 -0.003937 0.000755 4 S 0.007060 -0.009684 -0.009582 0.506348 0.000745 -0.086252 5 C 0.011714 -0.086255 -0.003937 0.000745 0.157110 -0.000008 6 C 0.011730 -0.003931 0.000755 -0.086252 -0.000008 0.157289 7 C 0.011734 0.000752 -0.086205 -0.003949 -0.000008 -0.000008 8 C 0.011730 -0.012811 -0.001123 -0.000523 0.062097 -0.000000 9 S 0.007069 0.028283 -0.002087 -0.009004 -0.012789 -0.000523 10 S 0.006873 -0.002317 -0.008953 0.028282 -0.001104 -0.012810 11 C 0.011714 -0.001104 -0.000521 -0.012789 -0.000021 0.062098 12 C 0.011733 -0.000518 -0.012788 -0.001114 -0.000000 -0.000021 13 S 0.006677 -0.008953 0.028392 -0.002089 -0.000521 -0.001122 14 H 0.000063 0.000096 -0.001130 0.000124 0.000000 0.000000 15 H 0.000063 0.000055 -0.000694 0.000010 0.000000 0.000000 16 H 0.000058 0.000015 0.000055 -0.000702 0.000000 -0.002962 17 H 0.000061 0.000123 0.000097 -0.001129 0.000000 0.000807 18 H 0.000061 -0.000694 0.000013 0.000055 -0.002962 0.000000 19 H 0.000058 -0.001125 0.000121 0.000098 0.000812 0.000000 7 8 9 10 11 12 1 Cr 0.011734 0.011730 0.007069 0.006873 0.011714 0.011733 2 S 0.000752 -0.012811 0.028283 -0.002317 -0.001104 -0.000518 3 S -0.086205 -0.001123 -0.002087 -0.008953 -0.000521 -0.012788 4 S -0.003949 -0.000523 -0.009004 0.028282 -0.012789 -0.001114 5 C -0.000008 0.062097 -0.012789 -0.001104 -0.000021 -0.000000 6 C -0.000008 -0.000000 -0.000523 -0.012810 0.062098 -0.000021 7 C 0.157088 -0.000021 -0.001114 -0.000518 -0.000000 0.062072 8 C -0.000021 0.157289 -0.086251 -0.003931 -0.000008 -0.000008 9 S -0.001114 -0.086251 0.506337 -0.009686 0.000746 -0.003949 10 S -0.000518 -0.003931 -0.009686 0.506597 -0.086255 0.000752 11 C -0.000000 -0.000008 0.000746 -0.086255 0.157112 -0.000008 12 C 0.062072 -0.000008 -0.003949 0.000752 -0.000008 0.157091 13 S -0.012788 0.000755 -0.009584 -0.009444 -0.003936 -0.086205 14 H 0.000817 0.000000 0.000010 0.000055 0.000000 -0.002961 15 H -0.002961 0.000000 0.000124 0.000096 0.000000 0.000817 16 H 0.000000 0.000000 0.000099 -0.001125 0.000811 0.000000 17 H 0.000000 0.000000 0.000055 -0.000695 -0.002962 0.000000 18 H 0.000000 0.000807 -0.001129 0.000123 0.000000 0.000000 19 H 0.000000 -0.002962 -0.000702 0.000015 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.006677 0.000063 0.000063 0.000058 0.000061 0.000061 2 S -0.008953 0.000096 0.000055 0.000015 0.000123 -0.000694 3 S 0.028392 -0.001130 -0.000694 0.000055 0.000097 0.000013 4 S -0.002089 0.000124 0.000010 -0.000702 -0.001129 0.000055 5 C -0.000521 0.000000 0.000000 0.000000 0.000000 -0.002962 6 C -0.001122 0.000000 0.000000 -0.002962 0.000807 0.000000 7 C -0.012788 0.000817 -0.002961 0.000000 0.000000 0.000000 8 C 0.000755 0.000000 0.000000 0.000000 0.000000 0.000807 9 S -0.009584 0.000010 0.000124 0.000099 0.000055 -0.001129 10 S -0.009444 0.000055 0.000096 -0.001125 -0.000695 0.000123 11 C -0.003936 0.000000 0.000000 0.000811 -0.002962 0.000000 12 C -0.086205 -0.002961 0.000817 0.000000 0.000000 0.000000 13 S 0.506287 -0.000694 -0.001130 0.000121 0.000013 0.000097 14 H -0.000694 -0.001059 0.000158 0.000000 -0.000000 -0.000000 15 H -0.001130 0.000158 -0.001059 -0.000000 -0.000000 -0.000000 16 H 0.000121 0.000000 -0.000000 -0.001042 0.000158 -0.000000 17 H 0.000013 -0.000000 -0.000000 0.000158 -0.001052 0.000000 18 H 0.000097 -0.000000 -0.000000 -0.000000 0.000000 -0.001052 19 H 0.000055 -0.000000 0.000000 -0.000000 -0.000000 0.000158 19 1 Cr 0.000058 2 S -0.001125 3 S 0.000121 4 S 0.000098 5 C 0.000812 6 C 0.000000 7 C 0.000000 8 C -0.002962 9 S -0.000702 10 S 0.000015 11 C 0.000000 12 C 0.000000 13 S 0.000055 14 H -0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H 0.000158 19 H -0.001042 Mulliken charges and spin densities: 1 2 1 Cr -0.258132 -3.158090 2 S 0.094968 0.405952 3 S 0.094750 0.405934 4 S 0.094856 0.405907 5 C -0.258205 0.124875 6 C -0.258213 0.125041 7 C -0.258210 0.124893 8 C -0.258213 0.125041 9 S 0.094861 0.405904 10 S 0.094969 0.405954 11 C -0.258205 0.124876 12 C -0.258211 0.124894 13 S 0.094759 0.405932 14 H 0.206373 -0.004522 15 H 0.206373 -0.004522 16 H 0.206378 -0.004513 17 H 0.206362 -0.004522 18 H 0.206362 -0.004522 19 H 0.206378 -0.004513 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.258132 -3.158090 2 S 0.094968 0.405952 3 S 0.094750 0.405934 4 S 0.094856 0.405907 5 C -0.051826 0.120362 6 C -0.051851 0.120519 7 C -0.051837 0.120371 8 C -0.051852 0.120519 9 S 0.094861 0.405904 10 S 0.094969 0.405954 11 C -0.051827 0.120363 12 C -0.051838 0.120372 13 S 0.094759 0.405932 APT charges: 1 1 Cr 0.483737 2 S -0.174367 3 S -0.174238 4 S -0.174217 5 C 0.054124 6 C 0.054051 7 C 0.054057 8 C 0.054049 9 S -0.174214 10 S -0.174368 11 C 0.054127 12 C 0.054055 13 S -0.174238 14 H 0.039584 15 H 0.039583 16 H 0.039579 17 H 0.039558 18 H 0.039558 19 H 0.039580 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr 0.483737 2 S -0.174367 3 S -0.174238 4 S -0.174217 5 C 0.093704 6 C 0.093609 7 C 0.093640 8 C 0.093608 9 S -0.174214 10 S -0.174368 11 C 0.093707 12 C 0.093638 13 S -0.174238 Electronic spatial extent (au): = 645826.4020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0021 Z= 0.0001 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.0381 YY= -114.4223 ZZ= -134.2054 XY= 0.0424 XZ= -9.3690 YZ= -0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5172 YY= 8.1329 ZZ= -11.6501 XY= 0.0424 XZ= -9.3690 YZ= -0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7245.8450 YYY= -8994.6069 ZZZ= 1810.3644 XYY= -2321.6047 XXY= -3052.2354 XXZ= 155.0338 XZZ= -2638.7595 YZZ= -3482.8611 YYZ= 514.5664 XYZ= -265.6589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295870.6250 YYYY= -473155.6429 ZZZZ= -17721.8938 XXXY= -185824.6625 XXXZ= 21114.1267 YYYX= -182499.4495 YYYZ= 40446.1281 ZZZX= 36337.5633 ZZZY= 46982.4439 XXYY= -126049.3354 XXZZ= -54789.4545 YYZZ= -93276.2703 XXYZ= 2950.8242 YYXZ= 2979.5311 ZZXY= -68279.5221 N-N= 1.974029461172D+03 E-N=-1.264653616932D+04 KE= 3.658351326171D+03 Exact polarizability: 233.304 0.001 238.171 -9.871 0.000 217.227 Approx polarizability: 432.325 0.001 421.873 22.500 -0.001 468.390 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.22954 -29.05557 -10.36775 -9.69190 2 S(33) 0.08368 14.37063 5.12780 4.79353 3 S(33) 0.08353 14.34500 5.11865 4.78498 4 S(33) 0.08365 14.36635 5.12627 4.79210 5 C(13) 0.01158 6.50995 2.32291 2.17149 6 C(13) 0.01161 6.52540 2.32843 2.17664 7 C(13) 0.01156 6.49949 2.31918 2.16800 8 C(13) 0.01161 6.52562 2.32850 2.17671 9 S(33) 0.08365 14.36653 5.12634 4.79216 10 S(33) 0.08368 14.37073 5.12783 4.79356 11 C(13) 0.01158 6.51014 2.32298 2.17155 12 C(13) 0.01156 6.50010 2.31940 2.16820 13 S(33) 0.08353 14.34565 5.11888 4.78519 14 H(1) -0.00057 -1.28470 -0.45841 -0.42853 15 H(1) -0.00057 -1.28467 -0.45840 -0.42852 16 H(1) -0.00057 -1.27673 -0.45557 -0.42587 17 H(1) -0.00057 -1.28334 -0.45793 -0.42808 18 H(1) -0.00057 -1.28331 -0.45792 -0.42807 19 H(1) -0.00057 -1.27679 -0.45559 -0.42589 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.039553 0.088706 -0.128259 2 Atom -0.806876 0.506267 0.300609 3 Atom 1.207826 -0.616426 -0.591399 4 Atom -0.320432 0.285807 0.034625 5 Atom -0.084981 0.061649 0.023332 6 Atom -0.095141 0.060138 0.035003 7 Atom 0.184391 -0.113039 -0.071352 8 Atom -0.095137 0.060113 0.035024 9 Atom -0.320405 0.285614 0.034790 10 Atom -0.806912 0.506430 0.300482 11 Atom -0.084985 0.061676 0.023310 12 Atom 0.184391 -0.113039 -0.071353 13 Atom 1.207821 -0.616409 -0.591411 14 Atom -0.001897 -0.000796 0.002693 15 Atom -0.001897 -0.000795 0.002692 16 Atom -0.009268 0.003412 0.005856 17 Atom 0.010020 -0.005248 -0.004772 18 Atom 0.010020 -0.005249 -0.004771 19 Atom -0.009268 0.003414 0.005854 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000004 -0.102743 0.000003 2 Atom -0.218780 -0.275515 0.755671 3 Atom -0.016445 0.175153 0.260244 4 Atom 0.235128 -0.112892 -1.015861 5 Atom -0.046187 -0.012020 0.135775 6 Atom 0.050648 -0.021836 -0.128650 7 Atom -0.004463 0.022546 -0.007204 8 Atom -0.050653 -0.021846 0.128651 9 Atom -0.235154 -0.112954 1.015867 10 Atom 0.218741 -0.275450 -0.755669 11 Atom 0.046181 -0.012009 -0.135774 12 Atom 0.004468 0.022546 0.007204 13 Atom 0.016478 0.175159 -0.260248 14 Atom -0.000576 -0.000111 0.010349 15 Atom 0.000576 -0.000111 -0.010349 16 Atom 0.000340 -0.001681 0.006664 17 Atom 0.000915 0.004857 -0.003700 18 Atom -0.000915 0.004857 0.003700 19 Atom -0.000341 -0.001680 -0.006665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1770 5.349 1.909 1.784 0.4286 -0.0000 0.9035 1 Cr(53) Bbb 0.0883 -2.668 -0.952 -0.890 0.9035 -0.0047 -0.4286 Bcc 0.0887 -2.681 -0.957 -0.894 0.0043 1.0000 -0.0020 Baa -0.8735 -35.811 -12.778 -11.945 0.9787 0.0454 0.2004 2 S(33) Bbb -0.3516 -14.416 -5.144 -4.809 -0.1183 -0.6732 0.7300 Bcc 1.2251 50.227 17.922 16.754 -0.1681 0.7381 0.6534 Baa -0.8730 -35.793 -12.772 -11.939 0.0644 0.7126 -0.6986 3 S(33) Bbb -0.3517 -14.421 -5.146 -4.810 -0.0722 0.7015 0.7090 Bcc 1.2248 50.214 17.918 16.750 0.9953 0.0048 0.0967 Baa -0.8731 -35.795 -12.773 -11.940 -0.1350 0.6685 0.7314 4 S(33) Bbb -0.3516 -14.413 -5.143 -4.808 0.9777 -0.0297 0.2077 Bcc 1.2246 50.209 17.916 16.748 0.1606 0.7431 -0.6496 Baa -0.1142 -15.325 -5.468 -5.112 0.6748 0.5539 -0.4878 5 C(13) Bbb -0.0722 -9.686 -3.456 -3.231 0.7212 -0.3547 0.5950 Bcc 0.1864 25.011 8.925 8.343 -0.1565 0.7533 0.6388 Baa -0.1143 -15.335 -5.472 -5.115 0.8663 -0.4339 -0.2473 6 C(13) Bbb -0.0723 -9.697 -3.460 -3.235 0.4648 0.5192 0.7173 Bcc 0.1865 25.032 8.932 8.350 0.1829 0.7363 -0.6515 Baa -0.1143 -15.331 -5.471 -5.114 0.0023 0.9864 0.1644 7 C(13) Bbb -0.0722 -9.688 -3.457 -3.232 -0.0892 -0.1636 0.9825 Bcc 0.1864 25.020 8.928 8.346 0.9960 -0.0169 0.0876 Baa -0.1143 -15.335 -5.472 -5.115 0.8663 0.4340 -0.2472 8 C(13) Bbb -0.0723 -9.697 -3.460 -3.235 0.4648 -0.5192 0.7172 Bcc 0.1865 25.032 8.932 8.350 -0.1829 0.7363 0.6515 Baa -0.8731 -35.795 -12.773 -11.940 -0.1350 -0.6686 0.7313 9 S(33) Bbb -0.3515 -14.413 -5.143 -4.808 0.9777 0.0297 0.2077 Bcc 1.2246 50.208 17.916 16.748 -0.1606 0.7431 0.6497 Baa -0.8735 -35.811 -12.778 -11.945 0.9787 -0.0454 0.2004 10 S(33) Bbb -0.3516 -14.416 -5.144 -4.809 -0.1183 0.6731 0.7300 Bcc 1.2251 50.227 17.922 16.754 0.1680 0.7382 -0.6534 Baa -0.1142 -15.325 -5.468 -5.112 0.6748 -0.5538 -0.4879 11 C(13) Bbb -0.0722 -9.686 -3.456 -3.231 0.7212 0.3547 0.5950 Bcc 0.1864 25.011 8.925 8.343 0.1565 0.7533 -0.6387 Baa -0.1143 -15.331 -5.471 -5.114 -0.0023 0.9864 -0.1644 12 C(13) Bbb -0.0722 -9.689 -3.457 -3.232 -0.0892 0.1636 0.9825 Bcc 0.1865 25.020 8.928 8.346 0.9960 0.0170 0.0876 Baa -0.8730 -35.794 -12.772 -11.939 -0.0644 0.7126 0.6986 13 S(33) Bbb -0.3517 -14.420 -5.145 -4.810 -0.0722 -0.7016 0.7090 Bcc 1.2248 50.214 17.918 16.750 0.9953 -0.0048 0.0967 Baa -0.0096 -5.103 -1.821 -1.702 0.0481 0.7634 -0.6441 14 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.9983 -0.0147 0.0572 Bcc 0.0115 6.114 2.182 2.039 -0.0342 0.6457 0.7628 Baa -0.0096 -5.103 -1.821 -1.702 -0.0481 0.7634 0.6442 15 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.9983 0.0147 0.0572 Bcc 0.0115 6.114 2.182 2.039 -0.0342 -0.6458 0.7628 Baa -0.0096 -5.103 -1.821 -1.702 0.9829 -0.1039 0.1520 16 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.1766 0.7652 -0.6191 Bcc 0.0115 6.117 2.183 2.041 -0.0520 0.6354 0.7704 Baa -0.0096 -5.109 -1.823 -1.704 -0.2095 0.6607 0.7209 17 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.1991 0.7506 -0.6300 Bcc 0.0115 6.122 2.185 2.042 0.9573 -0.0115 0.2888 Baa -0.0096 -5.109 -1.823 -1.704 -0.2095 -0.6607 0.7208 18 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 -0.1992 0.7505 0.6301 Bcc 0.0115 6.122 2.185 2.042 0.9573 0.0115 0.2889 Baa -0.0096 -5.103 -1.821 -1.702 0.9829 0.1039 0.1520 19 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 -0.1766 0.7651 0.6192 Bcc 0.0115 6.117 2.183 2.041 -0.0520 -0.6355 0.7704 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 11:19:47 2017, MaxMem= 16106127360 cpu: 9.9 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Wed Nov 1 11:19:48 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 11:19:48 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 11:22:53 2017, MaxMem= 16106127360 cpu: 2960.3 elap: 185.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-1.21716312D-06 8.14731204D-04 3.03461386D-05 Polarizability= 2.33303821D+02 8.87740752D-04 2.38170639D+02 -9.87148547D+00 9.73884154D-05 2.17227110D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0051 -0.0020 -0.0005 1.3333 2.5970 2.9042 Low frequencies --- 49.3698 49.3747 75.3374 Diagonal vibrational polarizability: 25.3829609 26.8716860 20.4013453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.3693 49.3745 75.3371 Red. masses -- 5.2727 5.2735 6.0857 Frc consts -- 0.0076 0.0076 0.0204 IR Inten -- 1.7158 1.7236 2.8962 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.07 -0.00 -0.06 -0.00 0.03 0.05 -0.00 0.10 2 16 -0.06 0.00 0.04 -0.04 0.01 0.05 -0.07 0.00 0.07 3 16 -0.06 -0.07 -0.00 0.01 0.03 -0.01 0.06 0.08 0.01 4 16 0.00 -0.02 0.02 -0.04 0.08 -0.01 0.06 -0.08 0.01 5 6 -0.10 0.19 0.17 -0.01 -0.12 -0.05 -0.04 -0.12 -0.15 6 6 0.08 0.18 -0.14 -0.01 0.17 -0.08 0.02 0.08 -0.17 7 6 -0.03 -0.07 -0.00 0.30 0.01 -0.01 -0.17 0.04 -0.08 8 6 -0.08 0.19 0.14 -0.01 -0.17 -0.07 0.02 -0.08 -0.17 9 16 -0.00 -0.01 -0.02 -0.04 -0.08 -0.01 0.06 0.08 0.01 10 16 0.06 0.00 -0.04 -0.04 -0.01 0.05 -0.07 -0.00 0.07 11 6 0.10 0.19 -0.17 -0.01 0.13 -0.05 -0.04 0.12 -0.15 12 6 0.02 -0.07 0.00 0.30 -0.01 -0.01 -0.17 -0.04 -0.08 13 16 0.06 -0.07 0.00 0.01 -0.04 -0.01 0.06 -0.08 0.01 14 1 -0.05 -0.07 -0.00 0.47 0.02 -0.02 -0.30 0.06 -0.15 15 1 0.04 -0.07 0.01 0.47 -0.02 -0.02 -0.30 -0.06 -0.15 16 1 0.14 0.31 -0.26 0.02 0.18 -0.09 -0.07 0.21 -0.26 17 1 0.10 0.29 -0.22 0.01 0.26 -0.14 0.03 0.15 -0.31 18 1 -0.10 0.30 0.22 0.01 -0.25 -0.13 0.03 -0.15 -0.31 19 1 -0.14 0.32 0.26 0.01 -0.17 -0.08 -0.07 -0.21 -0.26 4 5 6 A A A Frequencies -- 79.3872 79.5540 87.2839 Red. masses -- 13.9355 13.9294 17.8711 Frc consts -- 0.0517 0.0519 0.0802 IR Inten -- 0.2010 0.2013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 -0.04 -0.00 0.02 -0.00 0.04 0.00 -0.00 -0.00 0.00 2 16 0.07 -0.20 -0.15 0.13 0.13 0.11 -0.07 0.22 0.18 3 16 0.01 0.12 -0.09 -0.29 0.05 -0.05 0.29 0.01 0.01 4 16 -0.09 -0.11 0.25 -0.01 -0.18 0.02 -0.05 -0.23 0.17 5 6 0.06 -0.16 -0.01 0.16 -0.01 0.11 -0.04 0.09 0.10 6 6 -0.02 0.01 0.16 -0.12 -0.15 -0.05 -0.01 -0.11 0.08 7 6 0.05 0.05 -0.20 -0.14 0.07 -0.01 0.14 0.02 0.01 8 6 -0.02 -0.01 0.16 0.12 -0.15 0.06 0.01 -0.11 -0.08 9 16 -0.09 0.11 0.25 0.01 -0.18 -0.02 0.05 -0.23 -0.17 10 16 0.07 0.20 -0.15 -0.13 0.14 -0.11 0.07 0.22 -0.18 11 6 0.06 0.16 -0.01 -0.16 -0.01 -0.11 0.04 0.09 -0.10 12 6 0.05 -0.05 -0.20 0.14 0.07 0.01 -0.14 0.02 -0.01 13 16 0.01 -0.12 -0.09 0.29 0.05 0.05 -0.29 0.01 -0.01 14 1 0.08 0.08 -0.26 -0.25 0.06 -0.02 0.25 0.02 0.03 15 1 0.08 -0.08 -0.26 0.26 0.06 0.01 -0.25 0.02 -0.03 16 1 0.12 0.26 -0.07 -0.20 0.01 -0.16 0.05 0.18 -0.17 17 1 -0.03 -0.04 0.24 -0.14 -0.26 -0.05 -0.03 -0.19 0.16 18 1 -0.03 0.04 0.24 0.14 -0.26 0.06 0.03 -0.19 -0.16 19 1 0.12 -0.26 -0.07 0.21 0.01 0.16 -0.05 0.18 0.17 7 8 9 A A A Frequencies -- 156.1649 157.8754 157.9189 Red. masses -- 13.7993 14.5406 14.5392 Frc consts -- 0.1983 0.2135 0.2136 IR Inten -- 0.1571 0.2536 0.2528 Atom AN X Y Z X Y Z X Y Z 1 24 -0.08 -0.00 -0.17 0.00 -0.05 -0.00 -0.05 -0.00 0.02 2 16 0.04 0.22 0.03 -0.13 0.18 0.24 -0.07 -0.12 -0.05 3 16 0.18 -0.13 -0.03 -0.05 -0.13 0.01 0.32 0.04 0.04 4 16 -0.16 -0.09 0.13 0.06 0.16 -0.19 -0.06 0.22 -0.08 5 6 0.11 -0.09 -0.05 -0.06 -0.13 -0.07 -0.10 0.01 0.12 6 6 0.02 0.14 -0.00 0.04 -0.13 0.09 -0.10 0.03 0.10 7 6 -0.12 -0.05 0.06 -0.02 -0.14 -0.00 -0.16 0.01 -0.05 8 6 0.02 -0.14 -0.00 -0.03 -0.13 -0.10 -0.10 -0.03 0.10 9 16 -0.16 0.09 0.13 -0.06 0.17 0.19 -0.07 -0.22 -0.07 10 16 0.04 -0.22 0.03 0.13 0.18 -0.23 -0.07 0.13 -0.06 11 6 0.11 0.09 -0.05 0.06 -0.13 0.07 -0.10 -0.01 0.12 12 6 -0.12 0.05 0.06 0.03 -0.14 0.00 -0.16 -0.02 -0.04 13 16 0.18 0.13 -0.03 0.05 -0.13 -0.01 0.32 -0.04 0.04 14 1 -0.25 -0.10 0.13 -0.05 -0.14 -0.01 -0.36 0.03 -0.08 15 1 -0.25 0.10 0.13 0.05 -0.14 0.01 -0.36 -0.03 -0.08 16 1 0.21 0.19 -0.09 0.05 -0.24 0.18 -0.10 -0.10 0.21 17 1 0.05 0.29 -0.02 0.01 -0.25 0.24 -0.12 -0.03 0.15 18 1 0.05 -0.29 -0.02 -0.01 -0.25 -0.24 -0.12 0.02 0.15 19 1 0.21 -0.19 -0.09 -0.05 -0.24 -0.18 -0.10 0.10 0.21 10 11 12 A A A Frequencies -- 179.5442 221.5932 221.5999 Red. masses -- 14.3983 20.2541 20.2615 Frc consts -- 0.2735 0.5860 0.5862 IR Inten -- 0.0000 0.6113 0.5955 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 -0.00 0.00 0.09 -0.00 0.08 -0.00 -0.04 2 16 -0.20 -0.09 0.03 0.00 0.20 -0.26 -0.13 -0.18 0.19 3 16 -0.01 0.21 -0.06 0.00 -0.13 0.02 0.01 -0.30 -0.28 4 16 0.13 -0.12 -0.13 0.39 -0.07 0.04 0.12 0.04 0.10 5 6 -0.19 -0.13 0.09 0.01 0.04 -0.04 -0.13 -0.11 0.08 6 6 0.19 -0.12 -0.10 0.17 -0.07 -0.05 -0.03 0.03 0.04 7 6 -0.01 0.25 -0.00 0.00 -0.14 -0.00 0.01 -0.13 -0.04 8 6 -0.19 -0.12 0.10 -0.17 -0.07 0.05 -0.03 -0.03 0.03 9 16 -0.13 -0.12 0.13 -0.39 -0.07 -0.04 0.14 -0.04 0.10 10 16 0.20 -0.09 -0.03 -0.00 0.20 0.26 -0.13 0.17 0.18 11 6 0.19 -0.13 -0.09 -0.02 0.04 0.04 -0.13 0.11 0.08 12 6 0.01 0.25 0.00 -0.00 -0.14 -0.00 0.01 0.14 -0.04 13 16 0.01 0.21 0.06 -0.00 -0.12 -0.03 0.01 0.30 -0.28 14 1 -0.01 0.23 0.03 0.01 -0.13 -0.01 -0.01 -0.25 0.15 15 1 0.01 0.23 -0.03 -0.01 -0.12 0.02 -0.01 0.25 0.15 16 1 0.16 -0.14 -0.10 -0.21 0.01 -0.04 -0.22 0.10 0.04 17 1 0.20 -0.09 -0.07 0.14 -0.19 -0.19 -0.05 -0.05 -0.06 18 1 -0.20 -0.09 0.07 -0.14 -0.19 0.19 -0.04 0.06 -0.06 19 1 -0.16 -0.14 0.10 0.20 0.01 0.04 -0.22 -0.10 0.04 13 14 15 A A A Frequencies -- 274.2076 274.2271 283.2057 Red. masses -- 24.4472 24.4557 27.5057 Frc consts -- 1.0830 1.0836 1.2998 IR Inten -- 1.5172 1.5147 0.0001 Atom AN X Y Z X Y Z X Y Z 1 24 -0.19 0.00 0.09 0.00 0.21 -0.00 -0.00 0.00 -0.00 2 16 0.21 -0.23 0.27 -0.12 0.05 -0.13 0.10 -0.21 0.30 3 16 0.04 -0.04 -0.04 -0.05 0.04 0.45 -0.01 0.13 0.35 4 16 -0.23 -0.15 -0.24 -0.21 -0.12 -0.13 0.31 0.07 0.20 5 6 0.17 0.07 -0.06 -0.10 -0.06 0.09 0.07 0.03 -0.02 6 6 0.16 -0.13 -0.05 0.05 -0.06 -0.06 -0.05 0.04 0.04 7 6 -0.02 -0.03 -0.04 -0.03 -0.23 0.01 -0.00 -0.08 0.01 8 6 0.16 0.13 -0.05 -0.05 -0.07 0.06 0.05 0.04 -0.04 9 16 -0.22 0.15 -0.24 0.22 -0.12 0.14 -0.31 0.07 -0.20 10 16 0.21 0.23 0.28 0.11 0.05 0.12 -0.10 -0.21 -0.30 11 6 0.17 -0.07 -0.06 0.09 -0.05 -0.09 -0.07 0.03 0.02 12 6 -0.02 0.02 -0.04 0.03 -0.23 -0.01 0.00 -0.08 -0.01 13 16 0.04 0.04 -0.06 0.05 0.04 -0.44 0.01 0.13 -0.35 14 1 -0.01 -0.04 -0.01 -0.05 -0.11 -0.19 0.02 0.01 -0.14 15 1 -0.01 0.04 -0.00 0.05 -0.11 0.19 -0.02 0.01 0.14 16 1 -0.03 -0.07 -0.17 0.02 -0.06 -0.12 0.10 0.06 0.08 17 1 0.18 -0.04 0.11 0.06 0.01 0.07 -0.08 -0.07 -0.09 18 1 0.18 0.04 0.11 -0.07 0.01 -0.07 0.08 -0.07 0.09 19 1 -0.03 0.07 -0.17 -0.02 -0.06 0.13 -0.10 0.06 -0.08 16 17 18 A A A Frequencies -- 305.3492 317.5316 317.5794 Red. masses -- 31.0062 35.9574 35.9714 Frc consts -- 1.7033 2.1361 2.1375 IR Inten -- 4.8090 13.4304 13.4552 Atom AN X Y Z X Y Z X Y Z 1 24 0.25 -0.00 0.54 0.61 -0.01 -0.29 0.01 0.68 -0.00 2 16 0.05 0.15 -0.18 -0.05 -0.11 0.15 -0.05 -0.22 0.17 3 16 0.00 -0.18 -0.16 -0.06 0.11 0.09 0.02 -0.24 -0.20 4 16 -0.23 0.03 -0.05 -0.34 0.01 -0.03 0.02 -0.04 0.03 5 6 0.03 0.08 -0.06 -0.04 -0.03 -0.00 -0.06 -0.03 0.09 6 6 -0.10 0.01 -0.00 -0.10 0.06 0.00 -0.02 0.02 -0.05 7 6 0.02 -0.09 -0.06 0.04 0.06 0.05 -0.01 -0.09 -0.01 8 6 -0.10 -0.01 -0.00 -0.10 -0.06 -0.00 0.01 0.02 0.05 9 16 -0.23 -0.03 -0.05 -0.34 -0.01 -0.03 -0.03 -0.04 -0.03 10 16 0.05 -0.15 -0.18 -0.05 0.12 0.15 0.05 -0.22 -0.17 11 6 0.03 -0.08 -0.06 -0.04 0.03 -0.00 0.06 -0.03 -0.09 12 6 0.02 0.09 -0.06 0.04 -0.06 0.05 0.01 -0.09 0.01 13 16 0.00 0.18 -0.16 -0.06 -0.10 0.09 -0.02 -0.24 0.20 14 1 -0.06 -0.17 0.08 -0.02 0.11 -0.05 -0.03 -0.15 0.07 15 1 -0.06 0.17 0.08 -0.02 -0.11 -0.05 0.03 -0.15 -0.08 16 1 0.19 -0.01 -0.04 -0.09 -0.01 0.02 0.18 -0.06 -0.00 17 1 -0.07 0.15 0.08 -0.09 0.14 0.12 -0.02 -0.01 0.04 18 1 -0.07 -0.15 0.08 -0.09 -0.14 0.12 0.02 -0.01 -0.03 19 1 0.19 0.01 -0.04 -0.08 0.01 0.02 -0.18 -0.06 0.00 19 20 21 A A A Frequencies -- 396.4616 396.4859 401.1943 Red. masses -- 3.2166 3.2173 3.2591 Frc consts -- 0.2979 0.2980 0.3091 IR Inten -- 0.0042 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 -0.01 0.04 0.03 0.01 -0.02 -0.02 0.01 -0.03 -0.02 3 16 0.00 0.00 0.00 0.05 -0.00 0.00 -0.04 0.00 -0.00 4 16 0.01 0.04 -0.03 0.01 0.02 -0.02 0.01 0.03 -0.03 5 6 0.03 -0.16 -0.13 -0.02 0.10 0.07 -0.03 0.13 0.11 6 6 -0.04 -0.16 0.14 -0.02 -0.09 0.08 -0.03 -0.13 0.11 7 6 -0.00 0.00 0.01 -0.24 0.00 -0.02 0.17 -0.00 0.02 8 6 -0.04 0.15 0.13 0.02 -0.09 -0.08 0.03 -0.13 -0.11 9 16 0.01 -0.04 -0.03 -0.01 0.02 0.02 -0.01 0.03 0.03 10 16 -0.01 -0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.03 0.02 11 6 0.03 0.16 -0.14 0.02 0.09 -0.07 0.03 0.13 -0.11 12 6 0.00 -0.00 0.01 0.24 0.00 0.02 -0.17 -0.00 -0.02 13 16 0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.04 0.00 0.00 14 1 0.00 0.00 0.00 -0.52 0.00 -0.04 0.37 -0.00 0.03 15 1 0.01 -0.00 0.00 0.52 0.00 0.04 -0.37 -0.00 -0.03 16 1 0.08 0.34 -0.29 0.04 0.19 -0.16 0.06 0.28 -0.23 17 1 -0.08 -0.34 0.29 -0.04 -0.20 0.17 -0.07 -0.27 0.24 18 1 -0.08 0.33 0.29 0.04 -0.20 -0.17 0.07 -0.27 -0.24 19 1 0.08 -0.34 -0.29 -0.04 0.20 0.16 -0.06 0.28 0.23 22 23 24 A A A Frequencies -- 608.2491 608.2756 609.6658 Red. masses -- 9.0297 9.0300 8.9519 Frc consts -- 1.9683 1.9685 1.9604 IR Inten -- 2.0583 2.0675 7.2634 Atom AN X Y Z X Y Z X Y Z 1 24 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.02 2 16 0.08 -0.02 0.03 -0.13 0.02 -0.06 -0.11 0.02 -0.05 3 16 0.02 0.08 -0.15 0.00 0.00 -0.00 0.01 0.06 -0.10 4 16 0.01 0.05 0.06 0.02 0.10 0.11 -0.02 -0.07 -0.09 5 6 -0.02 0.13 -0.15 0.04 -0.23 0.27 0.03 -0.18 0.22 6 6 -0.19 -0.02 -0.08 -0.32 -0.04 -0.12 0.26 0.03 0.11 7 6 -0.04 0.21 0.34 -0.01 -0.00 -0.00 -0.02 0.15 0.24 8 6 -0.18 0.02 -0.08 0.32 -0.04 0.13 0.26 -0.03 0.11 9 16 0.01 -0.05 0.06 -0.02 0.10 -0.11 -0.02 0.07 -0.09 10 16 0.08 0.02 0.03 0.13 0.02 0.06 -0.11 -0.02 -0.05 11 6 -0.02 -0.13 -0.15 -0.04 -0.23 -0.27 0.03 0.18 0.22 12 6 -0.04 -0.21 0.34 0.01 0.00 0.00 -0.02 -0.15 0.24 13 16 0.02 -0.08 -0.15 -0.00 0.00 0.00 0.01 -0.06 -0.10 14 1 -0.01 0.25 0.29 -0.00 -0.00 0.00 -0.06 0.17 0.19 15 1 -0.01 -0.25 0.29 0.00 -0.00 -0.00 -0.06 -0.17 0.19 16 1 0.01 -0.12 -0.14 0.02 -0.20 -0.25 -0.01 0.21 0.17 17 1 -0.18 0.01 -0.06 -0.31 0.01 -0.10 0.26 0.03 0.04 18 1 -0.18 -0.01 -0.06 0.31 0.01 0.10 0.26 -0.03 0.04 19 1 0.01 0.12 -0.14 -0.02 -0.20 0.26 -0.01 -0.21 0.17 25 26 27 A A A Frequencies -- 743.4286 749.1745 749.2732 Red. masses -- 1.2034 1.1954 1.1954 Frc consts -- 0.3919 0.3953 0.3954 IR Inten -- 21.8676 35.3973 35.5763 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 4 16 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.01 -0.04 -0.03 0.01 -0.05 -0.04 -0.01 0.03 0.02 6 6 0.01 0.04 -0.03 -0.01 -0.05 0.04 -0.00 -0.03 0.02 7 6 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.00 -0.01 8 6 0.01 -0.04 -0.03 0.01 -0.05 -0.04 -0.00 0.03 0.02 9 16 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.01 0.04 -0.03 -0.01 -0.05 0.04 -0.01 -0.03 0.02 12 6 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.00 -0.01 13 16 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 14 1 0.40 -0.00 0.04 0.00 0.00 0.00 0.58 -0.00 0.05 15 1 0.40 0.00 0.04 -0.00 0.00 -0.00 0.58 0.00 0.05 16 1 -0.07 -0.30 0.27 0.08 0.37 -0.32 0.05 0.21 -0.18 17 1 -0.07 -0.30 0.27 0.09 0.37 -0.32 0.05 0.21 -0.18 18 1 -0.07 0.30 0.27 -0.09 0.37 0.32 0.05 -0.21 -0.18 19 1 -0.07 0.30 0.27 -0.08 0.37 0.32 0.05 -0.21 -0.18 28 29 30 A A A Frequencies -- 778.1618 778.1902 780.6882 Red. masses -- 8.8975 8.8982 8.8871 Frc consts -- 3.1744 3.1749 3.1913 IR Inten -- 0.5926 0.5899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.08 -0.02 -0.00 -0.15 -0.03 -0.01 0.12 0.02 0.00 3 16 -0.01 -0.15 0.09 0.00 -0.00 0.00 -0.01 -0.11 0.06 4 16 0.03 -0.06 -0.06 -0.05 0.10 0.10 -0.04 0.08 0.08 5 6 0.13 0.11 -0.09 0.23 0.19 -0.16 -0.19 -0.15 0.13 6 6 -0.17 0.09 0.05 0.29 -0.14 -0.09 0.24 -0.12 -0.07 7 6 -0.00 0.38 0.06 0.00 0.01 -0.00 0.00 0.27 0.04 8 6 0.17 0.09 -0.05 0.29 0.14 -0.09 -0.24 -0.12 0.07 9 16 -0.03 -0.06 0.06 -0.05 -0.10 0.10 0.04 0.08 -0.08 10 16 0.09 -0.02 0.00 -0.15 0.03 -0.01 -0.12 0.02 -0.00 11 6 -0.13 0.11 0.09 0.23 -0.19 -0.16 0.19 -0.15 -0.13 12 6 0.00 0.39 -0.06 0.00 -0.00 -0.00 -0.00 0.27 -0.04 13 16 0.01 -0.15 -0.09 0.00 0.00 -0.00 0.01 -0.11 -0.06 14 1 -0.02 0.28 0.26 -0.02 0.01 -0.01 -0.02 0.20 0.19 15 1 0.02 0.28 -0.26 -0.02 -0.01 -0.01 0.02 0.20 -0.19 16 1 -0.03 0.11 0.15 0.06 -0.23 -0.24 0.04 -0.18 -0.20 17 1 -0.20 0.00 -0.02 0.33 -0.03 0.07 0.27 -0.01 0.05 18 1 0.19 0.00 0.02 0.33 0.03 0.07 -0.27 -0.01 -0.05 19 1 0.03 0.11 -0.15 0.06 0.23 -0.24 -0.04 -0.19 0.20 31 32 33 A A A Frequencies -- 898.0487 899.4441 899.4543 Red. masses -- 3.4278 3.4037 3.4058 Frc consts -- 1.6288 1.6224 1.6234 IR Inten -- 55.8053 7.8610 7.8682 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 16 0.06 0.02 -0.01 -0.04 -0.01 0.00 0.07 0.02 -0.01 3 16 -0.00 -0.06 0.02 -0.00 -0.08 0.03 0.00 0.00 0.00 4 16 -0.03 0.04 0.04 0.02 -0.03 -0.02 0.04 -0.05 -0.04 5 6 -0.15 -0.06 0.03 0.10 0.05 -0.01 -0.18 -0.07 0.05 6 6 0.10 -0.10 -0.08 -0.07 0.08 0.05 -0.12 0.11 0.11 7 6 0.00 0.16 -0.04 0.01 0.22 -0.05 -0.01 -0.00 -0.00 8 6 0.10 0.10 -0.08 -0.07 -0.08 0.05 0.12 0.11 -0.11 9 16 -0.03 -0.04 0.04 0.02 0.03 -0.02 -0.04 -0.05 0.04 10 16 0.06 -0.02 -0.01 -0.04 0.01 0.00 -0.07 0.02 0.01 11 6 -0.15 0.06 0.03 0.10 -0.05 -0.01 0.18 -0.07 -0.05 12 6 0.00 -0.16 -0.04 0.01 -0.22 -0.05 0.01 -0.00 0.00 13 16 -0.00 0.06 0.02 -0.00 0.08 0.03 -0.00 0.00 0.00 14 1 0.03 0.27 -0.24 0.04 0.39 -0.34 0.07 -0.00 -0.00 15 1 0.03 -0.27 -0.24 0.04 -0.39 -0.34 -0.07 -0.00 -0.00 16 1 -0.36 0.03 -0.06 0.27 0.03 0.00 0.43 -0.06 0.09 17 1 0.07 -0.25 -0.27 -0.06 0.12 0.22 -0.07 0.33 0.30 18 1 0.07 0.25 -0.27 -0.06 -0.12 0.22 0.07 0.33 -0.30 19 1 -0.36 -0.03 -0.06 0.27 -0.03 0.00 -0.43 -0.06 -0.09 34 35 36 A A A Frequencies -- 906.8152 906.8749 908.8178 Red. masses -- 1.3546 1.3540 1.3437 Frc consts -- 0.6563 0.6561 0.6539 IR Inten -- 0.0009 0.0003 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.02 0.06 0.06 0.00 0.04 0.03 0.01 -0.05 -0.04 6 6 0.02 0.06 -0.06 -0.00 -0.04 0.03 0.01 0.05 -0.05 7 6 0.00 -0.01 0.00 -0.10 0.00 -0.01 -0.07 0.00 -0.01 8 6 0.02 -0.06 -0.06 0.00 -0.04 -0.03 -0.01 0.05 0.05 9 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.02 -0.06 0.06 -0.00 0.04 -0.03 -0.01 -0.05 0.04 12 6 0.00 0.01 0.00 0.10 0.00 0.01 0.07 0.00 0.01 13 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.02 0.02 0.55 -0.00 0.05 0.41 -0.00 0.04 15 1 -0.01 0.02 0.02 -0.55 -0.00 -0.05 -0.41 -0.00 -0.04 16 1 0.07 0.37 -0.32 -0.07 -0.22 0.19 0.06 0.29 -0.25 17 1 -0.08 -0.38 0.31 0.05 0.20 -0.20 -0.07 -0.29 0.26 18 1 -0.08 0.38 0.31 -0.05 0.20 0.20 0.07 -0.29 -0.26 19 1 0.07 -0.37 -0.32 0.07 -0.22 -0.19 -0.06 0.29 0.25 37 38 39 A A A Frequencies -- 1189.0224 1189.0612 1191.4271 Red. masses -- 1.1216 1.1216 1.1213 Frc consts -- 0.9343 0.9344 0.9378 IR Inten -- 8.0204 8.0284 0.0010 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 16 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 4 16 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.04 -0.02 0.03 -0.02 0.01 -0.02 -0.03 0.01 -0.02 6 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 7 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.00 0.01 -0.04 8 6 -0.02 0.03 -0.04 0.01 -0.01 0.02 0.02 -0.02 0.03 9 16 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 16 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.03 0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 12 6 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.00 0.01 0.04 13 16 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 14 1 0.00 0.00 -0.00 -0.04 -0.27 0.50 0.03 0.19 -0.36 15 1 -0.00 0.00 0.01 0.04 -0.26 -0.50 -0.03 0.19 0.36 16 1 0.44 0.08 0.21 0.27 0.05 0.12 0.36 0.06 0.17 17 1 -0.08 -0.31 -0.38 -0.05 -0.18 -0.22 -0.07 -0.25 -0.31 18 1 -0.08 0.31 -0.38 0.05 -0.18 0.22 0.07 -0.25 0.31 19 1 0.45 -0.08 0.21 -0.26 0.05 -0.12 -0.36 0.06 -0.17 40 41 42 A A A Frequencies -- 1359.5759 1359.5872 1360.3674 Red. masses -- 1.3590 1.3589 1.3616 Frc consts -- 1.4801 1.4800 1.4846 IR Inten -- 0.1370 0.1395 6.1448 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 16 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.09 -0.01 -0.01 0.05 0.01 0.00 -0.07 -0.01 -0.01 6 6 -0.02 0.06 0.06 -0.01 0.04 0.04 0.02 -0.05 -0.05 7 6 -0.00 -0.00 0.00 0.01 0.08 -0.06 0.00 0.06 -0.04 8 6 0.02 0.06 -0.06 -0.01 -0.04 0.04 0.02 0.05 -0.05 9 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 16 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.09 -0.01 0.01 0.05 -0.01 0.00 -0.07 0.01 -0.01 12 6 0.00 0.00 -0.00 0.01 -0.08 -0.06 0.00 -0.06 -0.04 13 16 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 14 1 0.00 0.01 -0.01 -0.04 -0.24 0.51 -0.03 -0.18 0.37 15 1 -0.00 -0.00 -0.01 -0.04 0.24 0.51 -0.03 0.18 0.37 16 1 -0.43 -0.09 -0.22 -0.26 -0.05 -0.13 0.35 0.07 0.18 17 1 -0.10 -0.30 -0.37 -0.06 -0.18 -0.23 0.08 0.24 0.30 18 1 0.10 -0.30 0.38 -0.06 0.17 -0.22 0.08 -0.24 0.30 19 1 0.44 -0.09 0.22 -0.25 0.05 -0.13 0.35 -0.07 0.18 43 44 45 A A A Frequencies -- 1457.1367 1461.3454 1461.3867 Red. masses -- 5.2868 5.2655 5.2649 Frc consts -- 6.6137 6.6252 6.6248 IR Inten -- 0.0000 0.1059 0.1098 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 3 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 4 16 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 5 6 0.18 -0.10 0.16 -0.22 0.12 -0.19 0.12 -0.07 0.11 6 6 0.13 0.13 0.18 0.15 0.15 0.22 0.09 0.09 0.13 7 6 -0.02 -0.03 0.25 0.00 -0.00 0.00 0.03 0.05 -0.36 8 6 -0.13 0.13 -0.18 0.15 -0.16 0.22 -0.09 0.09 -0.13 9 16 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 10 16 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 11 6 -0.18 -0.10 -0.16 -0.22 -0.11 -0.19 -0.12 -0.07 -0.11 12 6 0.02 -0.03 -0.25 0.00 0.00 0.00 -0.03 0.05 0.36 13 16 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 14 1 0.02 0.25 -0.20 0.00 0.01 -0.02 -0.03 -0.36 0.28 15 1 -0.02 0.25 0.20 -0.00 -0.01 -0.01 0.03 -0.36 -0.28 16 1 0.32 -0.04 0.04 0.39 -0.04 0.05 0.21 -0.03 0.02 17 1 0.08 -0.21 -0.23 0.09 -0.26 -0.27 0.05 -0.16 -0.17 18 1 -0.08 -0.21 0.23 0.09 0.26 -0.27 -0.05 -0.16 0.17 19 1 -0.32 -0.04 -0.04 0.39 0.04 0.05 -0.21 -0.03 -0.02 46 47 48 A A A Frequencies -- 3171.7096 3171.8837 3171.8877 Red. masses -- 1.0834 1.0834 1.0834 Frc consts -- 6.4213 6.4220 6.4220 IR Inten -- 0.0257 0.0031 0.0522 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.03 6 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.04 0.01 -0.00 7 6 0.00 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.04 0.01 0.00 -0.04 -0.01 -0.00 9 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.02 -0.03 -0.03 0.01 -0.02 -0.02 12 6 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 13 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.03 0.61 0.35 -0.00 0.00 0.00 -0.00 0.01 0.01 15 1 -0.03 -0.61 0.35 -0.00 -0.00 0.00 -0.00 -0.01 0.01 16 1 0.00 -0.00 -0.00 -0.21 0.35 0.35 -0.17 0.29 0.29 17 1 -0.01 0.00 -0.00 0.53 -0.12 0.01 0.44 -0.10 0.00 18 1 -0.01 -0.00 -0.00 -0.44 -0.10 -0.00 0.53 0.12 0.01 19 1 0.00 0.00 -0.00 0.17 0.29 -0.29 -0.21 -0.35 0.35 49 50 51 A A A Frequencies -- 3189.9717 3190.1284 3190.1840 Red. masses -- 1.0939 1.0939 1.0938 Frc consts -- 6.5583 6.5590 6.5590 IR Inten -- 11.4087 14.0131 2.6321 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 -0.01 -0.03 0.03 -0.01 -0.03 0.03 6 6 0.01 -0.00 0.00 -0.04 0.01 -0.00 0.04 -0.01 0.00 7 6 0.00 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 8 6 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 -0.04 -0.01 -0.00 9 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.01 -0.01 0.03 0.03 0.01 -0.03 -0.03 12 6 -0.00 -0.05 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 13 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.03 0.60 0.35 0.00 0.00 0.00 0.00 -0.10 -0.06 15 1 0.03 0.60 -0.35 0.00 0.00 -0.00 -0.00 -0.10 0.06 16 1 -0.03 0.06 0.06 0.19 -0.33 -0.33 -0.19 0.32 0.32 17 1 -0.08 0.02 -0.00 0.48 -0.11 0.01 -0.47 0.10 -0.01 18 1 0.08 0.02 0.00 0.48 0.11 0.01 0.48 0.11 0.01 19 1 0.03 0.05 -0.06 0.19 0.32 -0.33 0.19 0.32 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 24 and mass 51.94051 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 16 and mass 31.97207 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 321.81989 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4288.870824292.284365629.96547 X 0.00474 0.90267 0.43031 Y 0.99999 -0.00525 -0.00002 Z -0.00224 -0.43030 0.90268 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02020 0.02018 0.01538 Rotational constants (GHZ): 0.42080 0.42046 0.32056 Zero-point vibrational energy 283637.5 (Joules/Mol) 67.79098 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.03 71.04 108.39 114.22 114.46 (Kelvin) 125.58 224.69 227.15 227.21 258.32 318.82 318.83 394.52 394.55 407.47 439.33 456.86 456.93 570.42 570.45 577.23 875.13 875.17 877.17 1069.63 1077.89 1078.04 1119.60 1119.64 1123.24 1292.09 1294.10 1294.11 1304.70 1304.79 1307.59 1710.74 1710.79 1714.20 1956.13 1956.14 1957.27 2096.49 2102.55 2102.61 4563.38 4563.63 4563.64 4589.66 4589.88 4589.96 Zero-point correction= 0.108032 (Hartree/Particle) Thermal correction to Energy= 0.124083 Thermal correction to Enthalpy= 0.125027 Thermal correction to Gibbs Free Energy= 0.062880 Sum of electronic and zero-point Energies= -3665.834616 Sum of electronic and thermal Energies= -3665.818565 Sum of electronic and thermal Enthalpies= -3665.817621 Sum of electronic and thermal Free Energies= -3665.879769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.863 55.001 130.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.202 Rotational 0.889 2.981 33.005 Vibrational 76.086 49.039 54.594 Vibration 1 0.595 1.978 4.842 Vibration 2 0.595 1.978 4.842 Vibration 3 0.599 1.965 4.009 Vibration 4 0.600 1.963 3.906 Vibration 5 0.600 1.963 3.902 Vibration 6 0.601 1.958 3.720 Vibration 7 0.620 1.896 2.596 Vibration 8 0.621 1.894 2.575 Vibration 9 0.621 1.894 2.575 Vibration 10 0.629 1.867 2.333 Vibration 11 0.648 1.808 1.946 Vibration 12 0.648 1.808 1.946 Vibration 13 0.677 1.721 1.570 Vibration 14 0.677 1.721 1.569 Vibration 15 0.682 1.705 1.514 Vibration 16 0.696 1.664 1.387 Vibration 17 0.704 1.640 1.323 Vibration 18 0.704 1.640 1.323 Vibration 19 0.763 1.478 0.976 Vibration 20 0.763 1.478 0.976 Vibration 21 0.767 1.468 0.958 Vibration 22 0.967 1.014 0.436 Vibration 23 0.967 1.014 0.436 Vibration 24 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.119512D-28 -28.922588 -66.596719 Total V=0 0.586881D+21 20.768550 47.821354 Vib (Bot) 0.144519D-43 -43.840075 -100.945503 Vib (Bot) 1 0.418753D+01 0.621958 1.432111 Vib (Bot) 2 0.418709D+01 0.621912 1.432005 Vib (Bot) 3 0.273554D+01 0.437043 1.006330 Vib (Bot) 4 0.259441D+01 0.414038 0.953358 Vib (Bot) 5 0.258890D+01 0.413116 0.951234 Vib (Bot) 6 0.235669D+01 0.372302 0.857256 Vib (Bot) 7 0.129607D+01 0.112629 0.259338 Vib (Bot) 8 0.128137D+01 0.107674 0.247929 Vib (Bot) 9 0.128100D+01 0.107549 0.247640 Vib (Bot) 10 0.111884D+01 0.048770 0.112297 Vib (Bot) 11 0.892044D+00 -0.049614 -0.114239 Vib (Bot) 12 0.892015D+00 -0.049628 -0.114272 Vib (Bot) 13 0.703278D+00 -0.152873 -0.352003 Vib (Bot) 14 0.703221D+00 -0.152908 -0.352084 Vib (Bot) 15 0.677723D+00 -0.168948 -0.389017 Vib (Bot) 16 0.620929D+00 -0.206958 -0.476539 Vib (Bot) 17 0.592882D+00 -0.227032 -0.522760 Vib (Bot) 18 0.592776D+00 -0.227109 -0.522939 Vib (Bot) 19 0.450728D+00 -0.346085 -0.796890 Vib (Bot) 20 0.450693D+00 -0.346119 -0.796969 Vib (Bot) 21 0.443875D+00 -0.352739 -0.812212 Vib (Bot) 22 0.243406D+00 -0.613669 -1.413026 Vib (Bot) 23 0.243388D+00 -0.613700 -1.413097 Vib (Bot) 24 0.242482D+00 -0.615320 -1.416827 Vib (V=0) 0.709680D+06 5.851063 13.472570 Vib (V=0) 1 0.471728D+01 0.673691 1.551232 Vib (V=0) 2 0.471683D+01 0.673651 1.551138 Vib (V=0) 3 0.328086D+01 0.515988 1.188106 Vib (V=0) 4 0.314215D+01 0.497227 1.144907 Vib (V=0) 5 0.313674D+01 0.496479 1.143185 Vib (V=0) 6 0.290914D+01 0.463765 1.067858 Vib (V=0) 7 0.188917D+01 0.276272 0.636140 Vib (V=0) 8 0.187547D+01 0.273109 0.628857 Vib (V=0) 9 0.187512D+01 0.273029 0.628673 Vib (V=0) 10 0.172549D+01 0.236911 0.545508 Vib (V=0) 11 0.152262D+01 0.182590 0.420430 Vib (V=0) 12 0.152259D+01 0.182583 0.420413 Vib (V=0) 13 0.136290D+01 0.134465 0.309616 Vib (V=0) 14 0.136286D+01 0.134450 0.309582 Vib (V=0) 15 0.134220D+01 0.127819 0.294313 Vib (V=0) 16 0.129722D+01 0.113012 0.260220 Vib (V=0) 17 0.127557D+01 0.105704 0.243393 Vib (V=0) 18 0.127549D+01 0.105677 0.243330 Vib (V=0) 19 0.117317D+01 0.069360 0.159708 Vib (V=0) 20 0.117314D+01 0.069352 0.159688 Vib (V=0) 21 0.116860D+01 0.067666 0.155806 Vib (V=0) 22 0.105610D+01 0.023705 0.054582 Vib (V=0) 23 0.105609D+01 0.023702 0.054575 Vib (V=0) 24 0.105570D+01 0.023539 0.054200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.226920D+09 8.355873 19.240109 Rotational 0.364430D+07 6.561614 15.108675 Title Card Required IR Spectrum 3333 11 11 11 1111 44 33 11 9988 77777 66 43 33222111 9997 65 66 98 0099 87444 10 09 10872855 8774 0002 17 00 19 9798 18993 08 16 85342086 7959 XXXX X XX X XX XXXX XX XX XX XX XXX XX X X XX XXX X XX XX X XX XXX X X XX X XX XXX X X X XX XXX X X XX XXX X X XXX X X XXX X X XX X X XX X X XX X XX X XX X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000179 0.000098310 0.000001288 2 16 -0.000105683 -0.000057723 -0.000025148 3 16 0.000005871 0.000043068 -0.000043778 4 16 -0.000000474 -0.000031709 -0.000059151 5 6 0.000192727 -0.000123121 0.000133186 6 6 0.000115762 0.000150577 0.000160631 7 6 -0.000051791 -0.000041623 0.000201413 8 6 -0.000116262 0.000149968 -0.000160131 9 16 0.000001143 -0.000031313 0.000058787 10 16 0.000104865 -0.000056920 0.000024550 11 6 -0.000191919 -0.000123332 -0.000133267 12 6 0.000051757 -0.000040707 -0.000201138 13 16 -0.000005818 0.000041695 0.000042904 14 1 0.000025011 0.000000135 0.000010975 15 1 -0.000025010 0.000000035 -0.000010993 16 1 -0.000011672 0.000036506 -0.000006973 17 1 -0.000002742 -0.000025182 0.000007745 18 1 0.000002791 -0.000025099 -0.000007872 19 1 0.000011622 0.000036435 0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201413 RMS 0.000085334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Nov 1 11:22:53 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000192018 RMS 0.000036088 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00089 0.00100 0.00100 0.00306 0.00306 Eigenvalues --- 0.00451 0.01583 0.01617 0.01617 0.01770 Eigenvalues --- 0.02575 0.02576 0.02821 0.02932 0.02963 Eigenvalues --- 0.02963 0.03351 0.03354 0.05270 0.05979 Eigenvalues --- 0.05983 0.06313 0.06317 0.07201 0.09631 Eigenvalues --- 0.09652 0.10748 0.11580 0.11585 0.11673 Eigenvalues --- 0.11674 0.11682 0.12497 0.16240 0.16240 Eigenvalues --- 0.16293 0.27334 0.27336 0.27633 0.28532 Eigenvalues --- 0.28660 0.28666 0.35683 0.35685 0.35703 Eigenvalues --- 0.35781 0.35785 0.35785 0.43103 0.43108 Eigenvalues --- 0.43952 Angle between quadratic step and forces= 80.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00148009 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ITry= 1 IFail=0 DXMaxC= 4.00D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55698 -0.00003 0.00000 -0.00074 -0.00074 4.55625 R2 4.55602 -0.00000 0.00000 0.00028 0.00028 4.55630 R3 4.55626 0.00000 0.00000 0.00008 0.00008 4.55634 R4 4.55625 0.00000 0.00000 0.00009 0.00009 4.55634 R5 4.55699 -0.00003 0.00000 -0.00075 -0.00075 4.55624 R6 4.55602 -0.00000 0.00000 0.00028 0.00028 4.55630 R7 3.22198 0.00009 0.00000 0.00043 0.00043 3.22240 R8 3.22216 0.00006 0.00000 0.00025 0.00025 3.22241 R9 3.22215 0.00005 0.00000 0.00026 0.00026 3.22241 R10 2.61286 -0.00019 0.00000 -0.00050 -0.00050 2.61236 R11 2.05725 0.00002 0.00000 0.00007 0.00007 2.05732 R12 2.61286 -0.00019 0.00000 -0.00050 -0.00050 2.61236 R13 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R14 2.61280 -0.00017 0.00000 -0.00045 -0.00045 2.61235 R15 2.05732 -0.00000 0.00000 -0.00001 -0.00001 2.05732 R16 3.22215 0.00005 0.00000 0.00026 0.00026 3.22241 R17 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R18 3.22198 0.00009 0.00000 0.00042 0.00042 3.22240 R19 2.05725 0.00002 0.00000 0.00007 0.00007 2.05732 R20 3.22216 0.00006 0.00000 0.00025 0.00025 3.22241 R21 2.05732 -0.00000 0.00000 -0.00001 -0.00001 2.05732 A1 1.55907 -0.00002 0.00000 -0.00093 -0.00093 1.55813 A2 1.55840 0.00000 0.00000 -0.00016 -0.00016 1.55823 A3 1.49911 0.00000 0.00000 0.00024 0.00024 1.49935 A4 1.67368 0.00002 0.00000 0.00182 0.00183 1.67550 A5 3.01660 -0.00001 0.00000 -0.00040 -0.00040 3.01620 A6 1.55827 -0.00001 0.00000 0.00020 0.00020 1.55847 A7 1.67533 0.00000 0.00000 -0.00020 -0.00020 1.67513 A8 3.01657 -0.00001 0.00000 -0.00037 -0.00037 3.01620 A9 1.49944 0.00001 0.00000 -0.00008 -0.00008 1.49936 A10 3.01605 0.00001 0.00000 -0.00000 -0.00000 3.01605 A11 1.49911 0.00000 0.00000 0.00024 0.00024 1.49935 A12 1.67533 0.00000 0.00000 -0.00020 -0.00020 1.67513 A13 1.55839 0.00000 0.00000 -0.00016 -0.00016 1.55823 A14 1.55827 -0.00001 0.00000 0.00021 0.00021 1.55847 A15 1.55902 -0.00002 0.00000 -0.00089 -0.00089 1.55814 A16 1.79991 -0.00002 0.00000 -0.00013 -0.00013 1.79978 A17 1.79977 -0.00003 0.00000 -0.00002 -0.00002 1.79975 A18 1.80006 -0.00002 0.00000 -0.00029 -0.00029 1.79976 A19 2.16280 0.00002 0.00000 0.00006 0.00006 2.16286 A20 2.03777 -0.00000 0.00000 -0.00008 -0.00008 2.03769 A21 2.08259 -0.00002 0.00000 0.00001 0.00001 2.08260 A22 2.16274 0.00002 0.00000 0.00012 0.00012 2.16285 A23 2.03794 -0.00002 0.00000 -0.00022 -0.00022 2.03772 A24 2.08249 -0.00000 0.00000 0.00010 0.00010 2.08258 A25 2.16282 0.00002 0.00000 0.00006 0.00005 2.16287 A26 2.03775 -0.00000 0.00000 -0.00004 -0.00004 2.03771 A27 2.08259 -0.00002 0.00000 -0.00001 -0.00001 2.08258 A28 2.16273 0.00002 0.00000 0.00012 0.00012 2.16285 A29 2.08249 -0.00000 0.00000 0.00010 0.00010 2.08258 A30 2.03794 -0.00002 0.00000 -0.00022 -0.00022 2.03772 A31 1.80006 -0.00002 0.00000 -0.00030 -0.00030 1.79976 A32 1.79991 -0.00002 0.00000 -0.00012 -0.00012 1.79978 A33 2.16280 0.00002 0.00000 0.00006 0.00006 2.16286 A34 2.08259 -0.00002 0.00000 0.00001 0.00001 2.08260 A35 2.03777 -0.00000 0.00000 -0.00008 -0.00008 2.03769 A36 2.16281 0.00002 0.00000 0.00006 0.00006 2.16287 A37 2.08259 -0.00002 0.00000 -0.00002 -0.00002 2.08258 A38 2.03775 -0.00000 0.00000 -0.00005 -0.00004 2.03771 A39 1.79977 -0.00003 0.00000 -0.00002 -0.00002 1.79975 D1 -1.67303 -0.00001 0.00000 0.00087 0.00087 -1.67215 D2 3.05174 0.00000 0.00000 0.00066 0.00066 3.05240 D3 0.00343 -0.00000 0.00000 0.00074 0.00074 0.00417 D4 1.55431 -0.00000 0.00000 0.00047 0.00047 1.55478 D5 -0.83007 -0.00001 0.00000 -0.00704 -0.00704 -0.83711 D6 3.05215 -0.00001 0.00000 0.00033 0.00033 3.05248 D7 -1.67250 -0.00000 0.00000 0.00017 0.00017 -1.67232 D8 1.55467 -0.00001 0.00000 0.00018 0.00018 1.55485 D9 -0.84146 0.00000 0.00000 0.00765 0.00765 -0.83381 D10 0.00401 0.00000 0.00000 -0.00004 -0.00004 0.00397 D11 -1.67025 -0.00002 0.00000 -0.00261 -0.00261 -1.67286 D12 3.05372 -0.00000 0.00000 -0.00168 -0.00168 3.05204 D13 -0.83417 -0.00001 0.00000 -0.00172 -0.00172 -0.83589 D14 0.00460 0.00000 0.00000 -0.00078 -0.00078 0.00383 D15 1.55599 -0.00001 0.00000 -0.00163 -0.00163 1.55437 D16 0.00462 0.00000 0.00000 -0.00079 -0.00079 0.00383 D17 1.55606 -0.00001 0.00000 -0.00169 -0.00169 1.55436 D18 -0.83422 -0.00001 0.00000 -0.00167 -0.00167 -0.83589 D19 -1.67023 -0.00002 0.00000 -0.00263 -0.00263 -1.67286 D20 3.05378 -0.00000 0.00000 -0.00174 -0.00174 3.05204 D21 1.55433 -0.00000 0.00000 0.00045 0.00044 1.55478 D22 -0.83033 -0.00001 0.00000 -0.00678 -0.00678 -0.83711 D23 0.00345 -0.00000 0.00000 0.00072 0.00072 0.00417 D24 3.05177 0.00000 0.00000 0.00064 0.00064 3.05240 D25 -1.67301 -0.00001 0.00000 0.00085 0.00086 -1.67215 D26 -0.84174 0.00000 0.00000 0.00793 0.00793 -0.83381 D27 0.00401 0.00000 0.00000 -0.00004 -0.00004 0.00397 D28 1.55468 -0.00001 0.00000 0.00017 0.00017 1.55485 D29 -1.67250 -0.00000 0.00000 0.00018 0.00018 -1.67232 D30 3.05215 -0.00001 0.00000 0.00032 0.00033 3.05248 D31 -0.01468 -0.00000 0.00000 -0.00057 -0.00057 -0.01525 D32 3.13472 0.00002 0.00000 0.00008 0.00008 3.13480 D33 -0.01514 -0.00000 0.00000 0.00014 0.00014 -0.01500 D34 3.13434 0.00001 0.00000 0.00061 0.00061 3.13496 D35 -0.01571 -0.00001 0.00000 0.00076 0.00076 -0.01495 D36 3.13398 0.00001 0.00000 0.00109 0.00109 3.13507 D37 0.02245 0.00001 0.00000 -0.00015 -0.00015 0.02230 D38 -3.12744 -0.00001 0.00000 -0.00048 -0.00048 -3.12792 D39 -3.12713 -0.00001 0.00000 -0.00082 -0.00082 -3.12795 D40 0.00617 -0.00003 0.00000 -0.00115 -0.00115 0.00501 D41 0.02246 0.00001 0.00000 -0.00015 -0.00015 0.02230 D42 -3.12713 -0.00001 0.00000 -0.00082 -0.00082 -3.12795 D43 -3.12743 -0.00001 0.00000 -0.00049 -0.00049 -3.12792 D44 0.00617 -0.00003 0.00000 -0.00115 -0.00115 0.00501 D45 0.02236 0.00000 0.00000 -0.00020 -0.00020 0.02215 D46 -3.12731 -0.00001 0.00000 -0.00069 -0.00069 -3.12800 D47 -3.12731 -0.00001 0.00000 -0.00069 -0.00069 -3.12800 D48 0.00620 -0.00002 0.00000 -0.00118 -0.00118 0.00502 D49 -0.01573 -0.00001 0.00000 0.00078 0.00078 -0.01495 D50 3.13397 0.00001 0.00000 0.00110 0.00110 3.13507 D51 -0.01470 -0.00000 0.00000 -0.00055 -0.00055 -0.01525 D52 3.13470 0.00002 0.00000 0.00010 0.00010 3.13480 D53 -0.01514 -0.00000 0.00000 0.00014 0.00014 -0.01500 D54 3.13434 0.00001 0.00000 0.00061 0.00061 3.13496 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-5.242227D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4111 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4111 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4111 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4111 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4111 -DE/DX = 0.0 ! ! R7 R(2,5) 1.7052 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.7052 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.7052 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.3824 -DE/DX = -0.0002 ! ! R11 R(5,19) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3824 -DE/DX = -0.0002 ! ! R13 R(6,17) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3824 -DE/DX = -0.0002 ! ! R15 R(7,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(8,9) 1.7052 -DE/DX = 0.0001 ! ! R17 R(8,18) 1.0887 -DE/DX = 0.0 ! ! R18 R(10,11) 1.7052 -DE/DX = 0.0001 ! ! R19 R(11,16) 1.0887 -DE/DX = 0.0 ! ! R20 R(12,13) 1.7052 -DE/DX = 0.0001 ! ! R21 R(12,15) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.2745 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.2802 -DE/DX = 0.0 ! ! A3 A(2,1,9) 85.9064 -DE/DX = 0.0 ! ! A4 A(2,1,10) 95.9993 -DE/DX = 0.0 ! ! A5 A(2,1,13) 172.8153 -DE/DX = 0.0 ! ! A6 A(3,1,4) 89.294 -DE/DX = 0.0 ! ! A7 A(3,1,9) 95.9779 -DE/DX = 0.0 ! ! A8 A(3,1,10) 172.8153 -DE/DX = 0.0 ! ! A9 A(3,1,13) 85.9073 -DE/DX = 0.0 ! ! A10 A(4,1,9) 172.807 -DE/DX = 0.0 ! ! A11 A(4,1,10) 85.9064 -DE/DX = 0.0 ! ! A12 A(4,1,13) 95.9779 -DE/DX = 0.0 ! ! A13 A(9,1,10) 89.2802 -DE/DX = 0.0 ! ! A14 A(9,1,13) 89.294 -DE/DX = 0.0 ! ! A15 A(10,1,13) 89.2746 -DE/DX = 0.0 ! ! A16 A(1,2,5) 103.1199 -DE/DX = 0.0 ! ! A17 A(1,3,7) 103.1183 -DE/DX = 0.0 ! ! A18 A(1,4,6) 103.1189 -DE/DX = 0.0 ! ! A19 A(2,5,8) 123.9229 -DE/DX = 0.0 ! ! A20 A(2,5,19) 116.7512 -DE/DX = 0.0 ! ! A21 A(8,5,19) 119.3241 -DE/DX = 0.0 ! ! A22 A(4,6,11) 123.9224 -DE/DX = 0.0 ! ! A23 A(4,6,17) 116.7526 -DE/DX = 0.0 ! ! A24 A(11,6,17) 119.3233 -DE/DX = 0.0 ! ! A25 A(3,7,12) 123.9234 -DE/DX = 0.0 ! ! A26 A(3,7,14) 116.752 -DE/DX = 0.0 ! ! A27 A(12,7,14) 119.3228 -DE/DX = 0.0 ! ! A28 A(5,8,9) 123.9224 -DE/DX = 0.0 ! ! A29 A(5,8,18) 119.3233 -DE/DX = 0.0 ! ! A30 A(9,8,18) 116.7526 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1189 -DE/DX = 0.0 ! ! A32 A(1,10,11) 103.1199 -DE/DX = 0.0 ! ! A33 A(6,11,10) 123.9229 -DE/DX = 0.0 ! ! A34 A(6,11,16) 119.3241 -DE/DX = 0.0 ! ! A35 A(10,11,16) 116.7513 -DE/DX = 0.0 ! ! A36 A(7,12,13) 123.9234 -DE/DX = 0.0 ! ! A37 A(7,12,15) 119.3228 -DE/DX = 0.0 ! ! A38 A(13,12,15) 116.752 -DE/DX = 0.0 ! ! A39 A(1,13,12) 103.1183 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -95.8072 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 174.8898 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 0.2388 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 89.0821 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -47.9631 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 174.8939 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -95.817 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 89.0864 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -47.7739 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) 0.2275 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -95.8478 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 174.869 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -47.893 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 0.2193 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 89.0586 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.2193 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 89.0585 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -47.8931 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -95.8477 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 174.8689 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 89.0821 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -47.9627 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 0.2388 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 174.8898 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -95.8072 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -47.7736 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.2275 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 89.0865 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -95.817 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 174.894 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) -0.8738 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 179.6107 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) -0.8594 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) 179.6198 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -0.8566 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 179.6261 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) 1.2779 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.2165 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.2183 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) 0.2873 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) 1.2779 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) -179.2183 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.2165 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) 0.2873 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) 1.2693 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.2215 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) -179.2215 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) 0.2877 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.8566 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.6261 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) -0.8738 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) 179.6107 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.8594 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 179.6198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 11:22:53 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.815296D-03 0.207228D-02 0.691237D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.814731D-03 0.207084D-02 0.690758D-02 z 0.303461D-04 0.771322D-04 0.257285D-03 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229567D+03 0.340183D+02 0.378505D+02 aniso 0.255485D+02 0.378590D+01 0.421238D+01 xx 0.233304D+03 0.345721D+02 0.384666D+02 yx 0.887741D-03 0.131550D-03 0.146369D-03 yy 0.238171D+03 0.352932D+02 0.392690D+02 zx -0.987149D+01 -0.146280D+01 -0.162759D+01 zy 0.973884D-04 0.144315D-04 0.160572D-04 zz 0.217227D+03 0.321897D+02 0.358159D+02 ---------------------------------------------------------------------- Dipole orientation: 24 38.40052550 10.37730934 48.77810755 16 39.13813012 13.79178680 51.70443247 16 38.68232673 13.34245573 45.33052805 16 33.92587303 11.19482402 49.04007155 6 42.31192014 13.62814412 52.23490847 6 32.92723522 9.09510805 51.27079707 6 38.49999972 11.45476823 42.72559364 6 43.88075773 11.84059072 51.15304507 16 42.87598320 9.58103407 49.08735713 16 37.67163986 7.18984014 51.95221069 6 34.49934405 7.39274468 52.47805076 6 38.28388700 8.85273359 42.82278672 16 38.10919656 7.16401321 45.56140178 1 38.57523304 12.39189394 40.89564655 1 38.20353094 7.78212548 41.06781925 1 33.70550320 6.09615147 53.86402797 1 30.92285025 9.11863945 51.73388125 1 45.88645055 11.85129507 51.61090957 1 43.10956546 15.02404971 53.51845064 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.815297D-03 0.207228D-02 0.691238D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.815297D-03 0.207228D-02 0.691238D-02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229567D+03 0.340183D+02 0.378505D+02 aniso 0.255485D+02 0.378590D+01 0.421238D+01 xx 0.233274D+03 0.345677D+02 0.384617D+02 yx 0.988887D+01 0.146538D+01 0.163045D+01 yy 0.217285D+03 0.321982D+02 0.358254D+02 zx -0.360414D+00 -0.534079D-01 -0.594243D-01 zy 0.763656D+00 0.113162D+00 0.125910D+00 zz 0.238143D+03 0.352891D+02 0.392644D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-13\Freq\UB3LYP\Gen\C6H6Cr1S6\DSMALL\01-Nov-2017\0\\ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq\\Ti tle Card Required\\0,1\Cr,20.2900025231,26.0279840239,-4.4965301743\S, 20.6806122784,27.6432722088,-6.243918744\S,20.4441054932,24.2634905572 ,-6.1322116043\S,17.9225387808,26.1792104747,-4.9272153214\C,22.359562 3861,27.922985491,-6.1444270232\C,17.3907230745,27.3167207807,-3.77371 61464\C,20.3482435507,22.8486536405,-5.1854357933\C,23.1892478176,27.3 16868929,-5.2192205347\S,22.6574572702,26.1792399707,-4.065825107\S,19 .899360004,27.6431409564,-2.7490219595\C,18.2203959839,27.9227926007,- 2.8484688532\C,20.2318245887,22.8486319268,-3.8077103958\S,20.13593370 44,24.2634420355,-2.8608952106\H,20.3902141834,21.8994758541,-5.716981 26\H,20.1898736524,21.8994381032,-3.2761923678\H,17.7982325742,28.6295 670979,-2.1361457509\H,16.3297025741,27.560542199,-3.778622146\H,24.25 02589016,27.5607296748,-5.2142782579\H,22.7817056589,28.6298384752,-6. 8566843498\\Version=ES64L-G16RevA.03\HF=-3665.9426481\S2=2.65239\S2-1= 0.\S2A=8.155095\RMSD=5.578e-09\RMSF=8.533e-05\ZeroPoint=0.1080318\Ther mal=0.1240831\Dipole=-0.0000012,0.0008147,0.0000303\DipoleDeriv=0.5230 658,0.0000019,-0.1039706,0.000003,0.5733976,0.0000048,-0.1039195,0.000 0048,0.3547481,-0.1807627,0.1189824,-0.1990523,-0.0897137,-0.1767146,0 .0895069,0.0528272,0.1963403,-0.1656233,-0.0287285,0.0305298,0.0315954 ,0.0364673,-0.1767765,0.1295219,0.0665416,-0.2125557,-0.31721,-0.27936 75,0.0429853,0.0778353,-0.1394344,-0.0931636,-0.1274894,-0.2088128,-0. 0756709,-0.1501202,0.1449283,-0.1107558,0.1664874,0.1007327,-0.0032647 ,-0.0521309,-0.0534937,-0.1154038,0.0207091,0.0720688,-0.0971564,-0.08 5992,0.1006692,0.0307515,0.139893,0.1519626,0.1049559,0.0593323,-0.077 1345,-0.0133543,-0.0213449,0.0198308,0.0849635,-0.1932462,-0.0393742,0 .1162825,0.154341,0.0720677,0.0971674,-0.0859762,-0.1006796,0.0307707, -0.1398946,0.151964,-0.1049438,0.0593098,-0.2793636,-0.042991,0.077825 ,0.1394466,-0.0931762,0.127494,-0.2088041,0.0756648,-0.1501028,-0.1807 709,-0.1189667,-0.1990529,0.0897063,-0.1766973,-0.0895145,0.0528425,-0 .1963344,-0.1656366,0.1449403,0.1107418,0.1664837,-0.1007168,-0.003280 5,0.0521338,-0.0535051,0.1153953,0.0207219,-0.0771328,0.0133511,-0.021 3474,-0.0198291,0.0849589,0.19324,-0.0393715,-0.1162812,0.1543378,-0.0 287318,-0.0305273,0.0315968,-0.0364704,-0.1767768,-0.1295169,0.0665437 ,0.2125543,-0.3172051,0.1246709,0.0032037,-0.0003321,-0.0014705,-0.078 5636,-0.0542615,0.0118247,0.0149279,0.0726438,0.1246716,-0.0031995,-0. 0003335,0.0014752,-0.0785658,0.0542566,0.0118255,-0.0149334,0.0726442, -0.0003824,0.0817131,0.0756404,0.0493284,0.054999,-0.0680788,0.013654, -0.059443,0.0641214,-0.0368335,0.0438262,0.0071568,0.0854886,0.0710851 ,-0.0303057,0.0568306,-0.0578812,0.0844235,-0.0368284,-0.043831,0.0071 506,-0.0855,0.0710724,0.030305,0.056818,0.057881,0.0844304,-0.0003767, -0.0817207,0.0756306,-0.0493339,0.0549811,0.0680826,0.0136466,0.059440 5,0.0641345\Polar=233.3038205,0.0008877,238.1706395,-9.8714855,0.00009 74,217.2271101\Quadrupole=2.6149453,6.0466253,-8.6615706,0.031505,-6.9 655908,-0.0052174\PG=Unknown\NImag=0\\0.14520908,0.00000075,0.15041368 ,-0.01078544,0.00000010,0.12755614,-0.01357494,-0.00144381,0.00109692, 0.29162219,0.00296277,-0.02207726,0.01459799,0.03885854,0.06172907,-0. 00253025,0.01379226,-0.02566522,0.02301230,-0.03287280,0.06555305,-0.0 1002633,0.00002069,0.00280950,0.00037575,-0.00089939,0.00007712,0.0249 6076,0.00135846,-0.02173248,-0.01456302,0.00020594,-0.00467170,-0.0006 2255,0.00888344,0.23186245,0.00233184,-0.00895954,-0.02967597,0.000773 63,0.00358093,-0.00000606,-0.01437026,-0.09515863,0.16210139,-0.035468 68,-0.00346142,-0.01012606,-0.00442705,0.00000118,-0.00055108,-0.00148 567,0.00008478,0.00045305,0.11180407,0.00057684,-0.01227242,-0.0024574 9,-0.00298960,-0.00036305,0.00058700,0.00359805,-0.00202171,-0.0015213 6,-0.04768626,0.14703941,-0.00601072,-0.00255376,-0.01368739,0.0026743 8,0.00033028,0.00047780,0.00297845,-0.00235159,-0.00082060,-0.03325291 ,0.12813396,0.16004327,-0.00607431,-0.01063580,0.01176729,-0.21559587, -0.02871535,-0.01509395,0.00054427,0.00011104,-0.00030467,-0.00122138, -0.00075902,0.00022748,0.50931624,-0.00428938,-0.00312580,0.00050992,- 0.03551041,-0.04194603,0.01051898,-0.00039529,0.00031829,0.00010402,-0 .00004114,0.00036986,0.00049374,0.03508504,0.34243468,0.00360276,-0.00 182996,-0.00108511,-0.00769182,0.01206676,-0.03926382,0.00023755,-0.00 012943,0.00059825,0.00054918,0.00074218,-0.00009279,0.06660510,-0.2763 9842,0.43570181,-0.00653308,0.00482799,0.00272337,0.00039046,0.0003003 6,0.00030453,-0.00066655,0.00051451,0.00012591,-0.06794245,0.04278551, 0.03839856,-0.00019554,-0.00027597,-0.00042428,0.62891083,0.01108891,- 0.00354285,0.00216987,-0.00039923,0.00061337,-0.00006979,0.00105840,-0 .00034722,-0.00108476,0.03600999,-0.11195816,-0.09016912,-0.00001599,- 0.00000023,-0.00057861,-0.03132879,0.28845974,0.01099512,0.00002985,-0 .00021039,0.00003422,0.00010225,0.00044644,0.00003933,-0.00046821,0.00 007709,0.03095911,-0.08869763,-0.11675800,-0.00005152,0.00020457,-0.00 074190,0.10709925,0.21209447,0.36986950,-0.00258157,-0.00056870,-0.001 56286,0.00073484,-0.00077829,0.00019698,-0.02519222,-0.00673797,0.0080 7942,0.00047132,0.00034180,0.00013800,-0.00032228,0.00039688,-0.000308 37,-0.00008259,-0.00011570,0.00016194,0.10091198,-0.00039331,-0.014723 12,-0.00573803,0.00000465,-0.00143157,0.00010076,-0.00797698,-0.170195 50,0.08316396,0.00003777,0.00040779,0.00031997,-0.00038424,-0.00012845 ,-0.00009051,0.00039318,-0.00004211,-0.00001177,-0.00368369,0.54890796 ,-0.00168056,0.00488064,0.00700117,-0.00003945,0.00020971,-0.00024324, 0.00813571,0.07305082,-0.10130753,-0.00012703,-0.00034554,0.00058487,- 0.00063203,0.00021705,-0.00048563,-0.00053583,0.00025905,-0.00081592,- 0.04647792,0.06426626,0.63752212,-0.00653263,-0.00482834,0.00272273,-0 .04522548,0.00248765,-0.01701632,-0.00001234,0.00083667,-0.00033174,-0 .00044857,0.00084430,-0.00007164,-0.19154536,0.08731038,-0.13817195,-0 .00002389,-0.00029128,-0.00030928,0.00006808,-0.00035880,0.00140026,0. 62890721,-0.01109010,-0.00354323,-0.00216982,0.00562895,0.00955791,0.0 0131304,0.00061258,0.00074037,0.00041547,0.00028281,-0.00032744,0.0004 2871,0.05804465,-0.12447342,0.09836060,0.00029132,-0.00019211,-0.00023 239,-0.00012685,-0.00062702,-0.00031698,0.03133531,0.28849688,0.010994 36,-0.00002988,-0.00021086,-0.02092433,0.00059795,0.00316721,-0.001267 14,-0.00046849,-0.00067527,-0.00047209,0.00057225,-0.00044141,-0.10423 274,0.10615086,-0.20392503,-0.00030926,0.00023237,-0.00014149,0.000376 94,0.00044861,0.00156743,0.10711445,-0.21209556,0.36983529,-0.03546931 ,0.00346174,-0.01012618,-0.00094591,0.00173735,-0.00263542,-0.00343352 ,-0.00216882,-0.00110093,-0.00400022,0.00096100,-0.00042348,0.01012353 ,-0.00029177,0.00028970,-0.00044854,-0.00028277,-0.00047208,0.00015237 ,0.00088284,-0.00034092,-0.06794053,-0.03601185,0.03095290,0.11180253, -0.00057699,-0.01227257,0.00245701,-0.00195005,-0.00089414,-0.00089599 ,-0.00351899,-0.00317194,-0.00282611,-0.00096110,0.00172004,0.00000819 ,0.00302932,-0.01663250,0.03082101,-0.00084431,-0.00032742,-0.00057227 ,-0.00014787,0.00112093,-0.00065319,-0.04278796,-0.11197569,0.08869770 ,0.04768882,0.14706414,-0.00601093,0.00255387,-0.01368716,0.00270303,0 .00079207,-0.00104878,-0.00248206,-0.00259929,-0.00087604,-0.00042360, -0.00000817,0.00118481,-0.00340900,0.02976703,-0.02599607,-0.00007169, -0.00042872,-0.00044148,-0.00019805,0.00014165,-0.00123046,0.03839183, 0.09016948,-0.11674077,-0.03324474,-0.12813501,0.16001988,-0.01357492, 0.00144376,0.00109740,-0.00043403,0.00015556,0.00313594,0.00136741,0.0 0157453,0.00079111,-0.00094577,0.00194965,0.00270315,0.00070413,0.0005 2025,-0.00048676,-0.04522547,-0.00562921,-0.02092375,-0.00004064,0.000 41347,0.00065410,0.00039050,0.00039920,0.00003425,-0.00442729,0.002989 37,0.00267469,0.29162449,-0.00296238,-0.02207496,-0.01459747,-0.000155 70,-0.00074988,0.00095057,0.00018181,-0.00160626,-0.00205602,-0.001737 03,-0.00089417,-0.00079174,0.00017470,-0.00002402,0.00055692,-0.002488 48,0.00955781,-0.00059814,-0.00005420,-0.00000401,0.00015152,-0.000300 38,0.00061341,-0.00010225,-0.00000132,-0.00036292,-0.00033030,-0.03885 033,0.06172212,-0.00253026,-0.01379163,-0.02566682,0.00313610,-0.00095 004,-0.00629618,0.00008450,-0.00316577,-0.00086275,-0.00263569,0.00089 592,-0.00104869,-0.00155629,-0.00010649,-0.00063447,-0.01701601,-0.001 31325,0.00316739,0.00013421,0.00010993,-0.00117213,0.00030453,0.000069 81,0.00044649,-0.00055105,-0.00058706,0.00047761,0.02300478,0.03287351 ,0.06555686,-0.00607440,0.01063477,0.01176758,0.00070416,-0.00017458,- 0.00155624,-0.00056506,-0.00029948,-0.00050088,0.01012343,-0.00302833, -0.00340823,-0.00021933,-0.00050109,0.00110290,-0.19154240,-0.05803975 ,-0.10423365,-0.00008435,-0.00054981,0.00001585,-0.00019556,0.00001600 ,-0.00005152,-0.00122144,0.00075901,0.00022756,-0.21559766,0.02870888, -0.01508845,0.50931971,0.00428902,-0.00312525,-0.00050972,-0.00052023, -0.00002403,0.00010653,-0.00046928,-0.00051252,-0.00003457,0.00029233, -0.01662742,-0.02976613,0.00050104,-0.00020086,0.00041987,-0.08730262, -0.12446198,-0.10614725,0.00013947,0.00009957,-0.00016399,0.00027597,- 0.00000024,-0.00020453,0.00004110,0.00036994,-0.00049371,0.03550322,-0 .04194149,-0.01052035,-0.03508004,0.34238468,0.00360324,0.00182988,-0. 00108557,-0.00048679,-0.00055693,-0.00063443,-0.00061842,-0.00070455,- 0.00014436,0.00029032,-0.03082012,-0.02600097,0.00110298,-0.00041995,0 .00143189,-0.13817540,-0.09835862,-0.20393913,-0.00012785,0.00007514,- 0.00036727,-0.00042430,0.00057869,-0.00074192,0.00054919,-0.00074213,- 0.00009283,-0.00768604,-0.01206781,-0.03926543,0.06658975,0.27639360,0 .43574701,-0.00258155,0.00056899,-0.00156292,-0.00004063,0.00005419,0. 00013419,0.00906085,-0.00288503,0.00336718,0.00015239,0.00014786,-0.00 019802,-0.00008434,-0.00013947,-0.00012783,0.00006811,0.00012685,0.000 37699,-0.05535215,0.00193003,0.02759572,-0.00008258,0.00011573,0.00016 196,0.00047129,-0.00034184,0.00013796,0.00073487,0.00077839,0.00019699 ,-0.00032228,-0.00039689,-0.00030842,0.10091194,0.00039358,-0.01472309 ,0.00573732,-0.00041342,-0.00000395,-0.00010990,-0.00248443,-0.0109127 7,0.02680715,-0.00088288,0.00112093,-0.00014151,0.00054973,0.00009962, -0.00007515,0.00035874,-0.00062704,-0.00044875,-0.00193016,-0.08717045 ,0.02267357,-0.00039315,-0.00004218,0.00001177,-0.00003773,0.00040782, -0.00031993,-0.00000461,-0.00143177,-0.00010079,0.00038433,-0.00012844 ,0.00009052,0.00367594,0.54891136,-0.00168069,-0.00488138,0.00700103,0 .00065410,-0.00015136,-0.00117211,0.00357673,0.03187072,-0.03064662,-0 .00034074,0.00065318,-0.00123041,0.00001588,0.00016403,-0.00036725,0.0 0140030,0.00031699,0.00156754,0.02759619,-0.02266439,-0.37747338,-0.00 053586,-0.00025908,-0.00081601,-0.00012694,0.00034560,0.00058500,-0.00 003944,-0.00020984,-0.00024324,-0.00063212,-0.00021708,-0.00048570,-0. 04647640,-0.06427107,0.63751808,-0.01002634,-0.00002052,0.00280913,0.0 0136744,-0.00018180,0.00008446,-0.00097451,-0.00015903,-0.00013433,-0. 00343366,0.00351907,-0.00248206,-0.00056513,0.00046935,-0.00061844,-0. 00001229,-0.00061249,-0.00126712,0.00906078,0.00248472,0.00357750,-0.0 0066655,-0.00105841,0.00003938,-0.00148558,-0.00359828,0.00297826,0.00 037582,0.00089957,0.00007716,0.00054420,0.00039528,0.00023755,-0.02519 283,0.00797957,0.00813737,0.02496144,-0.00135819,-0.02173256,0.0145632 8,-0.00157455,-0.00160667,0.00316561,0.00015906,-0.00103809,0.00334238 ,0.00216877,-0.00317200,0.00259904,0.00029954,-0.00051257,0.00070453,- 0.00083664,0.00074038,0.00046858,0.00288529,-0.01091092,-0.03187005,-0 .00051454,-0.00034719,0.00046829,-0.00008487,-0.00202209,0.00235155,-0 .00020579,-0.00467277,0.00062221,-0.00011106,0.00031829,0.00012948,0.0 0674059,-0.17018970,-0.07305176,-0.00888705,0.23185631,0.00233193,0.00 895937,-0.02967506,0.00079108,0.00205616,-0.00086259,-0.00013429,-0.00 334250,-0.00088856,-0.00110129,0.00282622,-0.00087582,-0.00050090,0.00 003458,-0.00014438,-0.00033187,-0.00041566,-0.00067559,0.00336780,-0.0 2680662,-0.03064835,0.00012593,0.00108479,0.00007720,0.00045290,0.0015 2135,-0.00082057,0.00077373,-0.00358123,-0.00000612,-0.00030441,-0.000 10407,0.00059840,0.00808125,-0.08316462,-0.10131164,-0.01437247,0.0951 5977,0.16210639,0.00342880,0.00029342,0.00054487,-0.00014161,0.0001238 2,-0.00003271,0.00209386,-0.00192393,-0.00022146,-0.00021968,-0.000461 76,-0.00030911,0.00000951,0.00003105,0.00011691,0.00012671,-0.00005459 ,-0.00002136,-0.03399611,0.00958269,0.00692162,-0.00002917,-0.00002072 ,0.00011611,0.00011837,0.00045656,0.00016770,-0.00034248,-0.00016663,- 0.00017084,0.00010031,0.00013934,0.00016812,0.00625468,0.00227933,0.00 144364,0.00414629,-0.00003551,0.00064729,0.02171729,-0.00037708,-0.000 37621,0.00174957,-0.00014548,-0.00039984,-0.00007654,0.00049529,-0.018 51316,-0.00496197,-0.00005379,0.00004433,0.00004386,0.00002563,-0.0000 1354,-0.00006339,0.00004518,-0.00002367,-0.00006323,0.01011730,-0.2678 4720,-0.12944722,0.00004772,-0.00015921,0.00018571,0.00010006,0.000164 96,-0.00009220,0.00008993,-0.00009710,-0.00020728,-0.00000148,-0.00001 909,-0.00003245,-0.00023515,0.00267171,0.00309696,-0.00010558,0.001532 86,0.00087814,-0.01004484,0.28227478,0.00085127,0.00123067,-0.00189632 ,0.00001178,0.00004644,0.00014067,-0.00052958,0.01776916,0.00730000,-0 .00001238,-0.00004839,-0.00011336,0.00013056,-0.00002890,0.00014907,-0 .00003087,-0.00000317,0.00002342,0.00694728,-0.12072529,-0.12106005,-0 .00007102,0.00020560,-0.00025032,-0.00013372,-0.00009118,0.00006223,-0 .00013604,0.00006982,0.00037784,-0.00000549,0.00004797,0.00009015,0.00 151459,-0.02715861,-0.01200459,0.00067187,-0.00068631,-0.00369206,-0.0 0887036,0.12915203,0.13039125,0.00342877,-0.00029337,0.00054490,-0.000 34248,0.00016664,-0.00017085,0.00414630,0.00003555,0.00064728,0.000118 39,-0.00045656,0.00016768,0.00010031,-0.00013935,0.00016810,-0.0000291 8,0.00002070,0.00011611,0.00625467,-0.00227930,0.00144366,0.00012671,0 .00005459,-0.00002136,-0.00021968,0.00046177,-0.00030908,-0.00014162,- 0.00012382,-0.00003272,0.00000952,-0.00003105,0.00011692,-0.03399563,- 0.00957804,0.00691865,0.00209386,0.00192436,-0.00022151,-0.00330006,0. 00003907,-0.00030051,0.02171683,0.00037715,-0.00037613,-0.00174951,-0. 00008993,-0.00009712,0.00020725,0.00010562,0.00153288,-0.00087799,-0.0 0010006,0.00016495,0.00009222,0.00000149,-0.00001910,0.00003244,-0.000 04773,-0.00015921,-0.00018573,0.00023519,0.00267098,-0.00309656,-0.000 04518,-0.00002368,0.00006322,0.00005378,0.00004434,-0.00004386,0.00014 550,-0.00039988,0.00007652,-0.00002564,-0.00001355,0.00006339,-0.01011 267,-0.26785522,0.12944336,-0.00049486,-0.01851261,0.00496131,-0.00003 914,0.00076261,0.00020014,0.01003971,0.28228294,0.00085131,-0.00123060 ,-0.00189637,-0.00013606,-0.00006986,0.00037783,0.00067186,0.00068650, -0.00369206,-0.00013373,0.00009119,0.00006225,-0.00000548,-0.00004798, 0.00009014,-0.00007103,-0.00020560,-0.00025037,0.00151402,0.02715902,- 0.01200385,-0.00003087,0.00000317,0.00002342,-0.00001239,0.00004841,-0 .00011337,0.00001179,-0.00004647,0.00014067,0.00013057,0.00002889,0.00 014908,0.00694450,0.12072134,-0.12105291,-0.00052923,-0.01776979,0.007 29969,-0.00030051,-0.00020014,0.00054042,-0.00886739,-0.12914807,0.130 38378,-0.00226047,-0.00051902,-0.00150022,0.00030426,0.00002789,-0.000 16105,0.00014238,0.00029126,0.00031816,-0.00040176,-0.00156484,-0.0030 0314,-0.00036407,0.00006240,-0.00017906,0.00879234,-0.01262993,-0.0140 8223,0.00001986,0.00004029,0.00001949,0.00006319,-0.00000790,0.0001065 7,-0.00019099,0.00009276,0.00031305,-0.01470114,0.01661573,0.01463643, -0.09073443,0.07644003,0.07399671,0.00003483,0.00010329,0.00001178,-0. 00006782,-0.00005731,0.00004082,-0.00002769,0.00002879,-0.00003859,-0. 00000119,0.00002982,0.00000736,0.09884092,0.00038226,0.00191331,-0.001 65776,0.00017144,-0.00013875,-0.00027938,-0.00004204,-0.00008716,0.000 31573,-0.00059072,0.00209979,-0.00261572,-0.00006599,-0.00004392,-0.00 004839,0.00688997,-0.00336310,-0.00947206,0.00002981,-0.00002911,-0.00 016691,-0.00001970,-0.00008709,-0.00003458,0.00023105,-0.00015868,-0.0 0005049,0.00147373,0.00083164,-0.00104577,0.07096657,-0.16341688,-0.13 288657,-0.00000733,0.00008097,-0.00004481,-0.00018739,0.00015551,0.000 37702,0.00000496,-0.00001068,0.00002455,0.00002025,0.00002890,0.000009 86,-0.07849258,0.16365973,-0.00149956,-0.00162156,0.00150273,-0.000143 71,0.00016350,0.00018152,0.00017995,0.00020100,-0.00011612,-0.00182148 ,-0.00294283,0.00028413,-0.00007626,0.00006223,-0.00003329,0.00856403, -0.01476679,-0.00850338,-0.00000860,0.00006851,0.00018111,0.00007154,- 0.00003412,0.00017270,0.00009540,0.00009958,-0.00005330,-0.00205330,0. 00282397,0.00475435,0.06737575,-0.13128572,-0.16880839,0.00000719,-0.0 0008202,0.00001021,0.00011626,-0.00011240,-0.00037665,-0.00002725,0.00 002051,-0.00003991,-0.00001961,-0.00002342,-0.00001074,-0.07102312,0.1 4559707,0.17193489,0.00048615,0.00030836,-0.00035974,0.00010641,-0.000 04000,-0.00001462,-0.00021096,0.00022671,0.00009426,-0.00252646,0.0022 9806,0.00145038,-0.00002231,0.00000095,-0.00002565,-0.32563579,0.06111 299,-0.00851152,-0.00004088,-0.00005222,0.00007608,-0.00001385,0.00002 597,-0.00001612,0.00004269,-0.00001699,0.00010818,-0.00017689,-0.00053 097,-0.00181773,-0.01385808,0.00584666,0.00137716,-0.00001595,-0.00001 202,-0.00001802,-0.00005655,0.00000588,-0.00005843,0.00003036,0.000010 05,-0.00000706,0.00003180,0.00000579,0.00000094,0.00056532,-0.00073467 ,0.00023668,0.34129249,-0.00036488,0.00072921,-0.00287333,0.00031006,- 0.00024489,0.00012053,0.00012174,-0.00016397,0.00014852,0.01721081,-0. 00507803,-0.00381408,0.00010445,0.00009823,-0.00005638,0.06660488,-0.0 5431124,-0.00611156,-0.00003046,-0.00001014,0.00002523,-0.00009322,0.0 0007213,-0.00007471,0.00034295,-0.00009404,0.00029684,-0.00148683,0.00 191790,-0.00301828,-0.01361978,0.00724498,-0.00267635,-0.00002084,-0.0 0016856,-0.00028171,-0.00036239,0.00036497,0.00002022,-0.00000639,-0.0 0001355,0.00001139,0.00013741,-0.00000689,0.00000607,-0.00044431,-0.00 156866,0.00191805,-0.06845186,0.05120294,-0.00066682,-0.00339004,-0.00 006115,-0.00038774,0.00014832,-0.00015005,0.00026800,-0.00007007,-0.00 002691,0.01844041,-0.00720239,-0.00150545,-0.00001117,-0.00000416,0.00 005018,-0.00190793,-0.00775175,-0.04295918,0.00009845,0.00000259,0.000 19608,0.00018666,-0.00003900,0.00011274,0.00021067,0.00035840,-0.00000 891,-0.00302415,-0.00273318,0.00024315,-0.02134153,0.00250834,0.003532 58,0.00006524,-0.00009820,-0.00025520,0.00022677,0.00004655,0.00003878 ,-0.00004280,-0.00000775,0.00000009,-0.00011022,-0.00000195,-0.0000077 7,0.00052005,0.00187539,-0.00099287,0.00748260,0.01636783,0.04188716,0 .00048615,-0.00030841,-0.00035988,-0.00017692,0.00053101,-0.00181780,- 0.00005658,-0.00000590,-0.00005843,0.00004270,0.00001700,0.00010819,-0 .01385797,-0.00584757,0.00137638,-0.00001386,-0.00002598,-0.00001613,- 0.00001595,0.00001203,-0.00001803,-0.32563141,-0.06112271,-0.00852105, -0.00252599,-0.00229817,0.00145001,0.00010643,0.00004002,-0.00001461,- 0.00002230,-0.00000095,-0.00002566,-0.00004088,0.00005222,0.00007608,- 0.00021095,-0.00022672,0.00009427,0.00003181,-0.00000579,0.00000094,0. 00003036,-0.00001005,-0.00000706,0.00000070,-0.00000498,0.00000176,0.0 0000179,0.00000769,0.00000085,0.34128761,0.00036492,0.00072864,0.00287 339,0.00148699,0.00191751,0.00301836,0.00036235,0.00036499,-0.00002022 ,-0.00034297,-0.00009400,-0.00029683,0.01362070,0.00724525,0.00267685, 0.00009321,0.00007212,0.00007470,0.00002083,-0.00016858,0.00028176,-0. 06661512,-0.05431727,0.00610941,-0.01721233,-0.00507958,0.00381346,-0. 00031000,-0.00024487,-0.00012053,-0.00010446,0.00009821,0.00005638,0.0 0003046,-0.00001014,-0.00002527,-0.00012179,-0.00016399,-0.00014851,-0 .00013740,-0.00000689,-0.00000607,0.00000640,-0.00001355,-0.00001139,- 0.00004098,0.00003071,-0.00000285,-0.00000769,-0.00000110,0.00001115,0 .06846252,0.05121081,-0.00066687,0.00339008,-0.00006062,-0.00302411,0. 00273323,0.00024358,0.00022680,-0.00004651,0.00003879,0.00021065,-0.00 035840,-0.00000896,-0.02134048,-0.00250899,0.00353234,0.00018667,0.000 03901,0.00011275,0.00006524,0.00009819,-0.00025517,-0.00191801,0.00774 984,-0.04295802,0.01843864,0.00720274,-0.00150431,-0.00038777,-0.00014 835,-0.00015007,-0.00001119,0.00000417,0.00005018,0.00009844,-0.000002 59,0.00019608,0.00026798,0.00007005,-0.00002693,-0.00011023,0.00000195 ,-0.00000777,-0.00004280,0.00000774,0.00000009,-0.00000734,0.00002008, -0.00001435,0.00000085,-0.00001115,-0.00007891,0.00749334,-0.01636570, 0.04188448,-0.00226041,0.00051890,-0.00150038,-0.01470058,-0.01661756, 0.01463476,-0.00006783,0.00005728,0.00004086,-0.00019096,-0.00009277,0 .00031305,-0.09073013,-0.07644486,0.07398556,0.00006317,0.00000788,0.0 0010655,0.00003482,-0.00010330,0.00001177,0.00879222,0.01263142,-0.014 08129,-0.00040179,0.00156494,-0.00300312,0.00030425,-0.00002784,-0.000 16106,-0.00036405,-0.00006239,-0.00017905,0.00001986,-0.00004028,0.000 01948,0.00014239,-0.00029125,0.00031819,-0.00000118,-0.00002983,0.0000 0736,-0.00002769,-0.00002878,-0.00003858,-0.00001424,-0.00002464,0.000 02432,0.00000070,0.00004098,-0.00000734,0.00056526,0.00044436,0.000520 20,0.09883620,-0.00038233,0.00191312,0.00165771,-0.00147416,0.00083101 ,0.00104605,0.00018737,0.00015549,-0.00037699,-0.00023106,-0.00015868, 0.00005050,-0.07097095,-0.16344548,0.13288907,0.00001969,-0.00008709,0 .00003456,0.00000732,0.00008096,0.00004481,-0.00689032,-0.00336493,0.0 0947185,0.00059075,0.00209941,0.00261573,-0.00017140,-0.00013877,0.000 27934,0.00006597,-0.00004392,0.00004838,-0.00002980,-0.00002911,0.0001 6691,0.00004203,-0.00008717,-0.00031571,-0.00002025,0.00002890,-0.0000 0985,-0.00000496,-0.00001068,-0.00002455,0.00002463,0.00010347,-0.0000 8272,0.00000498,0.00003072,-0.00002007,0.00073475,-0.00156828,-0.00187 540,0.07849773,0.16369104,-0.00149971,0.00162162,0.00150293,-0.0020535 2,-0.00282460,0.00475438,0.00011627,0.00011240,-0.00037668,0.00009538, -0.00009959,-0.00005330,0.06736519,0.13128787,-0.16878393,0.00007154,0 .00003410,0.00017270,0.00000719,0.00008202,0.00001022,0.00856306,0.014 76776,-0.00850137,-0.00182155,0.00294294,0.00028451,-0.00014371,-0.000 16353,0.00018154,-0.00007625,-0.00006223,-0.00003329,-0.00000860,-0.00 006852,0.00018113,0.00017996,-0.00020102,-0.00011614,-0.00001961,0.000 02342,-0.00001074,-0.00002725,-0.00002051,-0.00003991,0.00002432,0.000 08274,-0.00007263,0.00000176,0.00000285,-0.00001435,0.00023683,-0.0019 1809,-0.00099318,-0.07101127,-0.14559961,0.17190812\\0.00000018,-0.000 09831,-0.00000129,0.00010568,0.00005772,0.00002515,-0.00000587,-0.0000 4307,0.00004378,0.00000047,0.00003171,0.00005915,-0.00019273,0.0001231 2,-0.00013319,-0.00011576,-0.00015058,-0.00016063,0.00005179,0.0000416 2,-0.00020141,0.00011626,-0.00014997,0.00016013,-0.00000114,0.00003131 ,-0.00005879,-0.00010486,0.00005692,-0.00002455,0.00019192,0.00012333, 0.00013327,-0.00005176,0.00004071,0.00020114,0.00000582,-0.00004169,-0 .00004290,-0.00002501,-0.00000014,-0.00001097,0.00002501,-0.00000003,0 .00001099,0.00001167,-0.00003651,0.00000697,0.00000274,0.00002518,-0.0 0000774,-0.00000279,0.00002510,0.00000787,-0.00001162,-0.00003644,-0.0 0000697\\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 2 hours 55 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 1.0 seconds. File lengths (MBytes): RWF= 432 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 11:22:53 2017.