Job submitted to: compute-0-24.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/36236/Gau-46107.inp" -scrdir="/scr/dsmall/36236/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 46108. 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=uopt.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=120GB %chk=uopt2.chk Copying data from "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 15:19:49 2017, MaxMem= 16106127360 cpu: 1.7 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 20.23524 26.02878 -4.46967 S 20.9492 26.85767 -6.53851 S 19.61912 24.28658 -5.90417 S 18.22404 26.90604 -5.22478 C 22.51178 27.49962 -6.3187 C 17.45806 27.67075 -3.90651 C 20.11887 22.82841 -5.17767 C 23.10546 27.49864 -5.07634 S 22.29324 26.85577 -3.72046 S 19.55446 26.90784 -2.42939 C 18.05186 27.67166 -2.66389 C 20.71158 22.82838 -3.93433 S 20.96537 24.28652 -3.09156 H 19.96128 21.9019 -5.73445 H 21.04372 21.90185 -3.46357 H 17.58819 28.15352 -1.80973 H 16.50387 28.15171 -4.08363 H 24.10906 27.89923 -4.92702 H 23.02559 27.90115 -7.19415 Add virtual bond connecting atoms S4 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S10 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S3 and Cr1 Dist= 4.42D+00. Add virtual bond connecting atoms S13 and Cr1 Dist= 4.42D+00. Add virtual bond connecting atoms S2 and Cr1 Dist= 4.42D+00. Add virtual bond connecting atoms S9 and Cr1 Dist= 4.42D+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 15:19:50 2017, MaxMem= 16106127360 cpu: 9.4 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) 2.3403 estimate D2E/DX2 ! ! R2 R(1,3) 2.3394 estimate D2E/DX2 ! ! R3 R(1,4) 2.3205 estimate D2E/DX2 ! ! R4 R(1,9) 2.3411 estimate D2E/DX2 ! ! R5 R(1,10) 2.3236 estimate D2E/DX2 ! ! R6 R(1,13) 2.3383 estimate D2E/DX2 ! ! R7 R(2,5) 1.7036 estimate D2E/DX2 ! ! R8 R(3,7) 1.7041 estimate D2E/DX2 ! ! R9 R(4,6) 1.7057 estimate D2E/DX2 ! ! R10 R(5,8) 1.3769 estimate D2E/DX2 ! ! R11 R(5,19) 1.0916 estimate D2E/DX2 ! ! R12 R(6,11) 1.3772 estimate D2E/DX2 ! ! R13 R(6,17) 1.0831 estimate D2E/DX2 ! ! R14 R(7,12) 1.3774 estimate D2E/DX2 ! ! R15 R(7,14) 1.0924 estimate D2E/DX2 ! ! R16 R(8,9) 1.7063 estimate D2E/DX2 ! ! R17 R(8,18) 1.0909 estimate D2E/DX2 ! ! R18 R(10,11) 1.7018 estimate D2E/DX2 ! ! R19 R(11,16) 1.0848 estimate D2E/DX2 ! ! R20 R(12,13) 1.7032 estimate D2E/DX2 ! ! R21 R(12,15) 1.091 estimate D2E/DX2 ! ! A1 A(2,1,3) 78.5825 estimate D2E/DX2 ! ! A2 A(2,1,4) 80.9583 estimate D2E/DX2 ! ! A3 A(2,1,9) 83.6619 estimate D2E/DX2 ! ! A4 A(2,1,10) 137.0226 estimate D2E/DX2 ! ! A5 A(2,1,13) 133.602 estimate D2E/DX2 ! ! A6 A(3,1,4) 81.5899 estimate D2E/DX2 ! ! A7 A(3,1,9) 133.6969 estimate D2E/DX2 ! ! A8 A(3,1,10) 137.9897 estimate D2E/DX2 ! ! A9 A(3,1,13) 83.6122 estimate D2E/DX2 ! ! A10 A(4,1,9) 137.0968 estimate D2E/DX2 ! ! A11 A(4,1,10) 83.6137 estimate D2E/DX2 ! ! A12 A(4,1,13) 138.0811 estimate D2E/DX2 ! ! A13 A(9,1,10) 80.9619 estimate D2E/DX2 ! ! A14 A(9,1,13) 78.469 estimate D2E/DX2 ! ! A15 A(10,1,13) 81.7128 estimate D2E/DX2 ! ! A16 A(1,2,5) 107.4117 estimate D2E/DX2 ! ! A17 A(1,3,7) 107.3736 estimate D2E/DX2 ! ! A18 A(1,4,6) 107.8913 estimate D2E/DX2 ! ! A19 A(2,5,8) 120.773 estimate D2E/DX2 ! ! A20 A(2,5,19) 117.8311 estimate D2E/DX2 ! ! A21 A(8,5,19) 121.3938 estimate D2E/DX2 ! ! A22 A(4,6,11) 120.2659 estimate D2E/DX2 ! ! A23 A(4,6,17) 117.9247 estimate D2E/DX2 ! ! A24 A(11,6,17) 121.8089 estimate D2E/DX2 ! ! A25 A(3,7,12) 120.7344 estimate D2E/DX2 ! ! A26 A(3,7,14) 117.7854 estimate D2E/DX2 ! ! A27 A(12,7,14) 121.4778 estimate D2E/DX2 ! ! A28 A(5,8,9) 120.7975 estimate D2E/DX2 ! ! A29 A(5,8,18) 121.3267 estimate D2E/DX2 ! ! A30 A(9,8,18) 117.874 estimate D2E/DX2 ! ! A31 A(1,9,8) 107.2926 estimate D2E/DX2 ! ! A32 A(1,10,11) 107.9088 estimate D2E/DX2 ! ! A33 A(6,11,10) 120.3125 estimate D2E/DX2 ! ! A34 A(6,11,16) 121.7655 estimate D2E/DX2 ! ! A35 A(10,11,16) 117.9219 estimate D2E/DX2 ! ! A36 A(7,12,13) 120.7151 estimate D2E/DX2 ! ! A37 A(7,12,15) 121.3653 estimate D2E/DX2 ! ! A38 A(13,12,15) 117.9155 estimate D2E/DX2 ! ! A39 A(1,13,12) 107.4416 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -134.932 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 141.8996 estimate D2E/DX2 ! ! D3 D(9,1,2,5) 2.0851 estimate D2E/DX2 ! ! D4 D(10,1,2,5) 71.533 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -65.3626 estimate D2E/DX2 ! ! D6 D(2,1,3,7) 133.9796 estimate D2E/DX2 ! ! D7 D(4,1,3,7) -143.6178 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 64.3901 estimate D2E/DX2 ! ! D9 D(10,1,3,7) -73.017 estimate D2E/DX2 ! ! D10 D(13,1,3,7) -2.9548 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -139.0403 estimate D2E/DX2 ! ! D12 D(3,1,4,6) 141.2771 estimate D2E/DX2 ! ! D13 D(9,1,4,6) -68.6391 estimate D2E/DX2 ! ! D14 D(10,1,4,6) 0.7126 estimate D2E/DX2 ! ! D15 D(13,1,4,6) 70.7289 estimate D2E/DX2 ! ! D16 D(2,1,9,8) -2.1021 estimate D2E/DX2 ! ! D17 D(3,1,9,8) 65.4641 estimate D2E/DX2 ! ! D18 D(4,1,9,8) -71.5055 estimate D2E/DX2 ! ! D19 D(10,1,9,8) -141.8355 estimate D2E/DX2 ! ! D20 D(13,1,9,8) 134.8548 estimate D2E/DX2 ! ! D21 D(2,1,10,11) 68.628 estimate D2E/DX2 ! ! D22 D(3,1,10,11) -70.6263 estimate D2E/DX2 ! ! D23 D(4,1,10,11) -0.7569 estimate D2E/DX2 ! ! D24 D(9,1,10,11) 139.0745 estimate D2E/DX2 ! ! D25 D(13,1,10,11) -141.3756 estimate D2E/DX2 ! ! D26 D(2,1,13,12) -64.6807 estimate D2E/DX2 ! ! D27 D(3,1,13,12) 2.8807 estimate D2E/DX2 ! ! D28 D(4,1,13,12) 72.7001 estimate D2E/DX2 ! ! D29 D(9,1,13,12) -134.2004 estimate D2E/DX2 ! ! D30 D(10,1,13,12) 143.4022 estimate D2E/DX2 ! ! D31 D(1,2,5,8) -1.7796 estimate D2E/DX2 ! ! D32 D(1,2,5,19) 177.6966 estimate D2E/DX2 ! ! D33 D(1,3,7,12) 2.6666 estimate D2E/DX2 ! ! D34 D(1,3,7,14) -176.7823 estimate D2E/DX2 ! ! D35 D(1,4,6,11) -0.5567 estimate D2E/DX2 ! ! D36 D(1,4,6,17) 179.1689 estimate D2E/DX2 ! ! D37 D(2,5,8,9) -0.0516 estimate D2E/DX2 ! ! D38 D(2,5,8,18) 179.4479 estimate D2E/DX2 ! ! D39 D(19,5,8,9) -179.509 estimate D2E/DX2 ! ! D40 D(19,5,8,18) -0.0095 estimate D2E/DX2 ! ! D41 D(4,6,11,10) -0.1076 estimate D2E/DX2 ! ! D42 D(4,6,11,16) 179.7753 estimate D2E/DX2 ! ! D43 D(17,6,11,10) -179.8223 estimate D2E/DX2 ! ! D44 D(17,6,11,16) 0.0605 estimate D2E/DX2 ! ! D45 D(3,7,12,13) -0.1918 estimate D2E/DX2 ! ! D46 D(3,7,12,15) -179.4343 estimate D2E/DX2 ! ! D47 D(14,7,12,13) 179.2366 estimate D2E/DX2 ! ! D48 D(14,7,12,15) -0.006 estimate D2E/DX2 ! ! D49 D(5,8,9,1) 1.8519 estimate D2E/DX2 ! ! D50 D(18,8,9,1) -177.6644 estimate D2E/DX2 ! ! D51 D(1,10,11,6) 0.7118 estimate D2E/DX2 ! ! D52 D(1,10,11,16) -179.1754 estimate D2E/DX2 ! ! D53 D(7,12,13,1) -2.393 estimate D2E/DX2 ! ! D54 D(15,12,13,1) 176.875 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 15:19:50 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 20.235240 26.028777 -4.469670 2 16 0 20.949196 26.857668 -6.538505 3 16 0 19.619124 24.286577 -5.904170 4 16 0 18.224038 26.906044 -5.224777 5 6 0 22.511780 27.499620 -6.318699 6 6 0 17.458057 27.670746 -3.906505 7 6 0 20.118875 22.828407 -5.177666 8 6 0 23.105464 27.498641 -5.076335 9 16 0 22.293244 26.855770 -3.720464 10 16 0 19.554457 26.907841 -2.429392 11 6 0 18.051865 27.671664 -2.663886 12 6 0 20.711585 22.828383 -3.934326 13 16 0 20.965373 24.286522 -3.091555 14 1 0 19.961278 21.901897 -5.734454 15 1 0 21.043719 21.901853 -3.463568 16 1 0 17.588189 28.153520 -1.809731 17 1 0 16.503865 28.151712 -4.083626 18 1 0 24.109059 27.899231 -4.927018 19 1 0 23.025587 27.901152 -7.194151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.340272 0.000000 3 S 2.339370 2.963441 0.000000 4 S 2.320499 3.025675 3.044577 0.000000 5 C 3.280994 1.703551 4.343148 4.464721 0.000000 6 C 3.275052 4.447086 4.484805 1.705678 5.602507 7 C 3.279812 4.333158 1.704060 4.496638 5.371050 8 C 3.281269 2.682961 4.812196 4.919505 1.376928 9 S 2.341070 3.122150 4.303515 4.338654 2.685726 10 S 2.323565 4.339657 4.353078 3.095835 4.921653 11 C 3.275219 4.906097 4.941109 2.678429 5.768717 12 C 3.279637 4.803472 2.683298 4.947775 5.544943 13 S 2.338322 4.300293 3.118203 4.350569 4.809348 14 H 4.325029 5.116849 2.415072 5.321584 6.179070 15 H 4.324047 5.833033 3.697691 6.007860 6.453059 16 H 4.312388 5.944485 5.986850 3.690940 6.708213 17 H 4.310341 5.240415 5.287579 2.410998 6.443277 18 H 4.325996 3.696820 5.845136 5.975663 2.155868 19 H 4.326040 2.414566 5.131588 5.284274 1.091623 6 7 8 9 10 6 C 0.000000 7 C 5.669572 0.000000 8 C 5.769864 5.544463 0.000000 9 S 4.906917 4.803225 1.706274 0.000000 10 S 2.675590 4.951097 4.468221 3.028289 0.000000 11 C 1.377211 5.835131 5.602563 4.446497 1.701821 12 C 5.833926 1.377389 5.370861 4.332116 4.499528 13 S 4.941496 2.682260 4.340167 2.959696 3.049665 14 H 6.548827 1.092369 6.453105 5.833959 6.012355 15 H 6.806856 2.156843 6.178661 5.115526 5.324222 16 H 2.155566 6.790006 6.445145 5.241431 2.408715 17 H 1.083136 6.527082 6.707688 5.943758 3.686437 18 H 6.732717 6.457372 1.090858 2.416975 5.288231 19 H 6.469860 6.184491 2.157207 3.700764 5.978155 11 12 13 14 15 11 C 0.000000 12 C 5.669700 0.000000 13 S 4.486716 1.703185 0.000000 14 H 6.809145 2.159120 3.698589 0.000000 15 H 6.548389 1.091047 2.414783 2.515671 0.000000 16 H 1.084786 6.528904 5.291703 7.753566 7.332067 17 H 2.154626 6.787122 5.985729 7.330697 7.749547 18 H 6.470174 6.183993 5.128679 7.336488 6.892499 19 H 6.731558 6.458641 5.843058 6.892878 7.337345 16 17 18 19 16 H 0.000000 17 H 2.519198 0.000000 18 H 7.232143 7.655980 0.000000 19 H 7.656433 7.229869 2.512729 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4276447 0.4019246 0.3551999 Leave Link 202 at Wed Nov 1 15:19:50 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 2015.6145624132 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 15:19:50 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= 4.68D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:19:51 2017, MaxMem= 16106127360 cpu: 7.9 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:19:51 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= -0.003976 -0.000498 -0.017019 Rot= 1.000000 -0.000095 0.000106 0.000050 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 = 0.2754 S= 0.2249 Leave Link 401 at Wed Nov 1 15:19:51 2017, MaxMem= 16106127360 cpu: 8.0 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= -3665.89696731347 DIIS: error= 6.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.89696731347 IErMin= 1 ErrMin= 6.56D-03 ErrMax= 6.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-02 BMatP= 2.70D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.59D-03 MaxDP=1.89D-01 OVMax= 3.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.89D-04 CP: 9.97D-01 E= -3665.90248741816 Delta-E= -0.005520104684 Rises=F Damp=T DIIS: error= 3.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90248741816 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-03 BMatP= 2.70D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.971D+00 0.197D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=1.69D-01 DE=-5.52D-03 OVMax= 3.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.67D-04 CP: 1.01D+00 1.81D+00 E= -3665.90378653048 Delta-E= -0.001299112319 Rises=F Damp=F DIIS: error= 9.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3665.90378653048 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 9.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 7.73D-03 IDIUse=3 WtCom= 9.11D-02 WtEn= 9.09D-01 Coeff-Com: -0.914D+00 0.176D+01 0.151D+00 Coeff-En: 0.000D+00 0.354D+00 0.646D+00 Coeff: -0.833D-01 0.483D+00 0.601D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.10D-03 MaxDP=8.49D-01 DE=-1.30D-03 OVMax= 1.11D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-03 CP: 9.42D-01 2.68D+00 -2.80D+00 E= -3665.78968407586 Delta-E= 0.114102454614 Rises=F Damp=F DIIS: error= 5.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3665.90378653048 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-01 BMatP= 7.73D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.874D+00 0.126D+00 Coeff: 0.000D+00 0.000D+00 0.874D+00 0.126D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.33D-03 MaxDP=4.96D-01 DE= 1.14D-01 OVMax= 6.42D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-04 CP: 9.79D-01 2.59D+00 -1.01D+00 1.60D-01 E= -3665.89476242469 Delta-E= -0.105078348828 Rises=F Damp=F DIIS: error= 1.66D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -3665.90378653048 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-02 BMatP= 7.73D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.646D+00 0.000D+00 0.354D+00 Coeff: 0.000D+00 0.000D+00 0.646D+00 0.000D+00 0.354D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.89D-04 MaxDP=1.13D-01 DE=-1.05D-01 OVMax= 4.54D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 9.85D-01 2.16D+00 -2.35D-01 2.92D-01 3.15D-01 E= -3665.90654242053 Delta-E= -0.011779995841 Rises=F Damp=F DIIS: error= 7.73D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90654242053 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 7.73D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 Coeff-Com: -0.190D-01 0.312D-01 0.385D+00-0.626D-01 0.260D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.384D+00 0.000D+00 0.000D+00 0.616D+00 Coeff: -0.195D-02 0.319D-02 0.384D+00-0.640D-02 0.266D-01 0.594D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=2.79D-01 DE=-1.18D-02 OVMax= 3.96D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-05 CP: 1.00D+00 2.26D+00 5.49D-01 -2.54D-01 1.25D+00 CP: -4.81D-02 E= -3665.90451770638 Delta-E= 0.002024714148 Rises=F Damp=F DIIS: error= 9.25D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3665.90654242053 IErMin= 2 ErrMin= 3.30D-03 ErrMax= 9.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 7.73D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 EnCoef did 13 forward-backward iterations Coeff-Com: 0.521D-01-0.102D+00 0.197D+00-0.281D-01 0.321D-01 0.628D+00 Coeff-Com: 0.222D+00 Coeff-En: 0.000D+00 0.000D+00 0.196D+00 0.000D+00 0.000D+00 0.563D+00 Coeff-En: 0.241D+00 Coeff: 0.532D-02-0.104D-01 0.196D+00-0.287D-02 0.328D-02 0.570D+00 Coeff: 0.239D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.86D-04 MaxDP=1.09D-01 DE= 2.02D-03 OVMax= 2.89D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 9.98D-01 2.08D+00 4.28D-01 5.18D-02 6.86D-01 CP: 8.46D-01 6.61D-01 E= -3665.90855149487 Delta-E= -0.004033788488 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90855149487 IErMin= 8 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 7.73D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.573D-01-0.110D+00 0.565D-01-0.159D-01 0.411D-01 0.401D+00 Coeff-Com: 0.714D-01 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.275D+00 Coeff-En: 0.000D+00 0.725D+00 Coeff: 0.555D-01-0.107D+00 0.546D-01-0.154D-01 0.397D-01 0.397D+00 Coeff: 0.691D-01 0.506D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=6.06D-02 DE=-4.03D-03 OVMax= 6.07D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 9.93D-01 2.12D+00 1.98D-01 1.42D-01 7.56D-01 CP: 1.15D+00 7.44D-01 1.69D+00 E= -3665.90901897967 Delta-E= -0.000467484800 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90901897967 IErMin= 9 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.251D-01-0.470D-01-0.581D-01-0.364D-02 0.188D-01 0.752D-01 Coeff-Com: -0.470D-01 0.498D+00 0.539D+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 0.000D+00 0.100D+01 Coeff: 0.250D-01-0.469D-01-0.580D-01-0.363D-02 0.187D-01 0.751D-01 Coeff: -0.469D-01 0.497D+00 0.540D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=3.08D-03 DE=-4.67D-04 OVMax= 4.58D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.93D-01 2.12D+00 2.03D-01 1.53D-01 8.77D-01 CP: 1.44D+00 9.96D-01 2.80D+00 1.08D+00 E= -3665.90903765701 Delta-E= -0.000018677344 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90903765701 IErMin= 9 ErrMin= 1.95D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 9.33D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.124D-01 0.246D-01-0.385D-01 0.468D-02-0.183D-01-0.111D+00 Coeff-Com: -0.246D-01-0.903D-01 0.313D+00 0.953D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01 0.246D-01-0.384D-01 0.467D-02-0.183D-01-0.111D+00 Coeff: -0.245D-01-0.901D-01 0.312D+00 0.953D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=8.77D-03 DE=-1.87D-05 OVMax= 6.62D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 9.93D-01 2.13D+00 1.90D-01 1.77D-01 1.06D+00 CP: 1.85D+00 1.42D+00 3.00D+00 2.09D+00 2.06D+00 E= -3665.90906344255 Delta-E= -0.000025785539 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90906344255 IErMin=11 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 4.99D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.246D-01 0.476D-01-0.185D-02 0.841D-02-0.183D-01-0.224D+00 Coeff-Com: -0.169D-01-0.439D+00-0.273D+00 0.798D+00 0.114D+01 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 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.246D-01 0.475D-01-0.184D-02 0.839D-02-0.183D-01-0.223D+00 Coeff: -0.168D-01-0.438D+00-0.273D+00 0.797D+00 0.114D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.94D-02 DE=-2.58D-05 OVMax= 1.24D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 3.03D-05 CP: 9.91D-01 2.15D+00 1.60D-01 2.22D-01 1.40D+00 CP: 2.61D+00 2.22D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -3665.90910898451 Delta-E= -0.000045541961 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90910898451 IErMin=12 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 4.50D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.135D-01 0.252D-01 0.521D-01 0.186D-02 0.904D-03-0.105D+00 Coeff-Com: 0.197D-01-0.450D+00-0.566D+00 0.138D-01 0.116D+01 0.858D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D-01 0.252D-01 0.520D-01 0.186D-02 0.903D-03-0.105D+00 Coeff: 0.196D-01-0.449D+00-0.565D+00 0.138D-01 0.116D+01 0.858D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=2.53D-02 DE=-4.55D-05 OVMax= 1.41D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.90D-01 2.18D+00 1.16D-01 2.77D-01 1.79D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -3665.90915604211 Delta-E= -0.000047057591 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90915604211 IErMin=13 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 4.50D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.400D-01-0.788D-01 0.108D+00-0.218D-01 0.467D-01 0.488D+00 Coeff-Com: 0.101D+00 0.396D+00 0.966D-02-0.168D+01-0.143D+01 0.941D+00 Coeff-Com: 0.208D+01 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.399D-01-0.786D-01 0.108D+00-0.218D-01 0.467D-01 0.488D+00 Coeff: 0.101D+00 0.395D+00 0.964D-02-0.168D+01-0.142D+01 0.939D+00 Coeff: 0.208D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.90D-04 MaxDP=7.51D-02 DE=-4.71D-05 OVMax= 3.37D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 2.80D-04 CP: 9.85D-01 2.26D+00 -4.04D-02 4.20D-01 2.67D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -3665.90923843873 Delta-E= -0.000082396625 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90923843873 IErMin=14 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 3.57D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.246D-01-0.481D-01 0.390D-01-0.120D-01 0.259D-01 0.311D+00 Coeff-Com: 0.454D-01 0.411D+00 0.179D+00-0.838D+00-0.115D+01 0.909D-01 Coeff-Com: 0.118D+01 0.742D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.246D-01-0.481D-01 0.390D-01-0.120D-01 0.258D-01 0.311D+00 Coeff: 0.453D-01 0.411D+00 0.178D+00-0.837D+00-0.115D+01 0.907D-01 Coeff: 0.118D+01 0.742D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.71D-02 DE=-8.24D-05 OVMax= 8.44D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 9.83D-01 2.28D+00 -7.73D-02 4.54D-01 2.89D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.36D+00 E= -3665.90925151401 Delta-E= -0.000013075282 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90925151401 IErMin=15 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.464D-02-0.228D-01 0.210D-02-0.700D-02 0.192D-01 Coeff-Com: -0.706D-02 0.146D+00 0.128D+00 0.238D+00-0.208D+00-0.540D+00 Coeff-Com: -0.826D-01 0.741D+00 0.591D+00 Coeff: -0.227D-02 0.464D-02-0.228D-01 0.210D-02-0.700D-02 0.192D-01 Coeff: -0.706D-02 0.146D+00 0.128D+00 0.238D+00-0.208D+00-0.540D+00 Coeff: -0.826D-01 0.741D+00 0.591D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=3.49D-03 DE=-1.31D-05 OVMax= 4.41D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 9.83D-01 2.29D+00 -8.12D-02 4.65D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.55D+00 1.48D+00 E= -3665.90925768927 Delta-E= -0.000006175254 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90925768927 IErMin=16 ErrMin= 8.22D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.784D-02-0.146D-01 0.325D-02-0.120D-01-0.914D-02 Coeff-Com: 0.226D-02 0.369D-01 0.372D-01 0.190D+00-0.326D-01-0.324D+00 Coeff-Com: -0.125D+00 0.267D+00 0.407D+00 0.571D+00 Coeff: -0.398D-02 0.784D-02-0.146D-01 0.325D-02-0.120D-01-0.914D-02 Coeff: 0.226D-02 0.369D-01 0.372D-01 0.190D+00-0.326D-01-0.324D+00 Coeff: -0.125D+00 0.267D+00 0.407D+00 0.571D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.76D-05 MaxDP=7.22D-03 DE=-6.18D-06 OVMax= 4.81D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 9.83D-01 2.30D+00 -9.37D-02 4.81D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.74D+00 2.00D+00 CP: 1.40D+00 E= -3665.90926286300 Delta-E= -0.000005173732 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90926286300 IErMin=17 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.564D-02 0.777D-02 0.580D-03-0.202D-02 0.206D-01 Coeff-Com: 0.118D-01-0.236D-03-0.331D-01-0.878D-01-0.999D-01 0.155D+00 Coeff-Com: 0.118D+00-0.192D+00-0.158D+00 0.676D-01 0.119D+01 Coeff: 0.286D-02-0.564D-02 0.777D-02 0.580D-03-0.202D-02 0.206D-01 Coeff: 0.118D-01-0.236D-03-0.331D-01-0.878D-01-0.999D-01 0.155D+00 Coeff: 0.118D+00-0.192D+00-0.158D+00 0.676D-01 0.119D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=2.30D-03 DE=-5.17D-06 OVMax= 3.89D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 8.26D-06 CP: 9.83D-01 2.30D+00 -8.92D-02 4.89D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.88D+00 2.42D+00 CP: 2.57D+00 1.81D+00 E= -3665.90926684223 Delta-E= -0.000003979236 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90926684223 IErMin=18 ErrMin= 5.82D-05 ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-07 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-02-0.123D-01 0.327D-01-0.212D-02 0.858D-02 0.349D-01 Coeff-Com: 0.201D-01-0.831D-01-0.931D-01-0.253D+00-0.429D-01 0.618D+00 Coeff-Com: 0.196D+00-0.527D+00-0.812D+00-0.104D+01 0.127D+01 0.168D+01 Coeff: 0.612D-02-0.123D-01 0.327D-01-0.212D-02 0.858D-02 0.349D-01 Coeff: 0.201D-01-0.831D-01-0.931D-01-0.253D+00-0.429D-01 0.618D+00 Coeff: 0.196D+00-0.527D+00-0.812D+00-0.104D+01 0.127D+01 0.168D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=9.14D-03 DE=-3.98D-06 OVMax= 7.42D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 9.83D-01 2.31D+00 -5.40D-02 4.90D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.12D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -3665.90927307557 Delta-E= -0.000006233331 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90927307557 IErMin=18 ErrMin= 5.82D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 5.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-02-0.132D-01 0.160D-01-0.285D-02 0.101D-01 0.615D-01 Coeff-Com: 0.109D-01 0.715D-01 0.480D-02-0.362D+00-0.201D+00 0.345D+00 Coeff-Com: 0.299D+00-0.128D+00-0.441D+00-0.799D+00 0.929D-01 0.107D+01 Coeff-Com: 0.960D+00 Coeff: 0.672D-02-0.132D-01 0.160D-01-0.285D-02 0.101D-01 0.615D-01 Coeff: 0.109D-01 0.715D-01 0.480D-02-0.362D+00-0.201D+00 0.345D+00 Coeff: 0.299D+00-0.128D+00-0.441D+00-0.799D+00 0.929D-01 0.107D+01 Coeff: 0.960D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=4.00D-03 DE=-6.23D-06 OVMax= 6.68D-03 Cycle 20 Pass 1 IDiag 1: RMSU= 5.27D-05 CP: 9.83D-01 2.31D+00 -4.83D-02 5.03D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.36D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.86D+00 E= -3665.90927638359 Delta-E= -0.000003308029 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927638359 IErMin=20 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 5.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.679D-02 0.150D-02-0.136D-02 0.704D-02 0.311D-01 Coeff-Com: -0.168D-02 0.902D-01-0.147D-01-0.225D+00-0.650D-01 0.868D-01 Coeff-Com: 0.157D+00 0.302D-01 0.889D-02-0.161D-01-0.397D+00-0.112D+00 Coeff-Com: 0.551D+00 0.872D+00 Coeff: 0.351D-02-0.679D-02 0.150D-02-0.136D-02 0.704D-02 0.311D-01 Coeff: -0.168D-02 0.902D-01-0.147D-01-0.225D+00-0.650D-01 0.868D-01 Coeff: 0.157D+00 0.302D-01 0.889D-02-0.161D-01-0.397D+00-0.112D+00 Coeff: 0.551D+00 0.872D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=3.51D-03 DE=-3.31D-06 OVMax= 3.06D-03 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90927736881 Delta-E= -0.000000985217 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927736881 IErMin=20 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.108D-02 0.899D-03 0.153D-02 0.466D-02-0.101D-02 Coeff-Com: 0.150D-01-0.664D-01-0.619D-01 0.105D+00-0.547D-02 0.559D-02 Coeff-Com: -0.244D-01 0.207D+00 0.528D+00-0.266D+00-0.793D+00-0.188D+00 Coeff-Com: 0.537D+00 0.100D+01 Coeff: 0.567D-03-0.108D-02 0.899D-03 0.153D-02 0.466D-02-0.101D-02 Coeff: 0.150D-01-0.664D-01-0.619D-01 0.105D+00-0.547D-02 0.559D-02 Coeff: -0.244D-01 0.207D+00 0.528D+00-0.266D+00-0.793D+00-0.188D+00 Coeff: 0.537D+00 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=6.48D-03 DE=-9.85D-07 OVMax= 2.33D-03 Cycle 22 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 E= -3665.90927792704 Delta-E= -0.000000558224 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927792704 IErMin=20 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 9.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.246D-02 0.200D-02 0.111D-01 0.254D-02 0.933D-02 Coeff-Com: -0.262D-01-0.559D-01 0.126D-01 0.140D-01 0.503D-01-0.354D-01 Coeff-Com: 0.662D-01 0.249D+00 0.119D-01-0.354D+00-0.261D+00-0.114D+00 Coeff-Com: 0.511D+00 0.908D+00 Coeff: 0.126D-02-0.246D-02 0.200D-02 0.111D-01 0.254D-02 0.933D-02 Coeff: -0.262D-01-0.559D-01 0.126D-01 0.140D-01 0.503D-01-0.354D-01 Coeff: 0.662D-01 0.249D+00 0.119D-01-0.354D+00-0.261D+00-0.114D+00 Coeff: 0.511D+00 0.908D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=2.32D-03 DE=-5.58D-07 OVMax= 1.48D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 1.00D+00 1.54D+00 E= -3665.90927808844 Delta-E= -0.000000161405 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927808844 IErMin=20 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.145D-02 0.152D-02 0.931D-03-0.431D-02 0.795D-02 Coeff-Com: 0.626D-02-0.287D-01 0.161D-01 0.189D-01-0.166D-01-0.855D-01 Coeff-Com: -0.163D+00 0.133D+00 0.272D+00-0.211D-02-0.335D+00-0.277D+00 Coeff-Com: 0.417D+00 0.104D+01 Coeff: -0.397D-04 0.145D-02 0.152D-02 0.931D-03-0.431D-02 0.795D-02 Coeff: 0.626D-02-0.287D-01 0.161D-01 0.189D-01-0.166D-01-0.855D-01 Coeff: -0.163D+00 0.133D+00 0.272D+00-0.211D-02-0.335D+00-0.277D+00 Coeff: 0.417D+00 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.40D-03 DE=-1.61D-07 OVMax= 6.59D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.85D+00 8.76D-01 E= -3665.90927812587 Delta-E= -0.000000037427 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927812587 IErMin=20 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-09 BMatP= 9.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.752D-04-0.225D-03 0.271D-02 0.135D-01 0.107D-01 Coeff-Com: -0.286D-01-0.112D-02 0.558D-02 0.113D-01-0.633D-01-0.168D+00 Coeff-Com: 0.601D-01 0.258D+00 0.720D-01-0.157D+00-0.298D+00-0.807D-02 Coeff-Com: 0.611D+00 0.680D+00 Coeff: -0.263D-03 0.752D-04-0.225D-03 0.271D-02 0.135D-01 0.107D-01 Coeff: -0.286D-01-0.112D-02 0.558D-02 0.113D-01-0.633D-01-0.168D+00 Coeff: 0.601D-01 0.258D+00 0.720D-01-0.157D+00-0.298D+00-0.807D-02 Coeff: 0.611D+00 0.680D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=2.18D-04 DE=-3.74D-08 OVMax= 3.07D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 1.93D+00 1.24D+00 1.15D+00 E= -3665.90927813313 Delta-E= -0.000000007266 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813313 IErMin=20 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 7.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03 0.256D-04 0.145D-02 0.321D-02-0.673D-04-0.914D-02 Coeff-Com: -0.433D-03 0.433D-02 0.728D-02-0.179D-01-0.537D-01 0.776D-02 Coeff-Com: 0.783D-01 0.328D-01-0.173D-01-0.892D-01-0.748D-01 0.119D+00 Coeff-Com: 0.334D+00 0.674D+00 Coeff: 0.363D-03 0.256D-04 0.145D-02 0.321D-02-0.673D-04-0.914D-02 Coeff: -0.433D-03 0.433D-02 0.728D-02-0.179D-01-0.537D-01 0.776D-02 Coeff: 0.783D-01 0.328D-01-0.173D-01-0.892D-01-0.748D-01 0.119D+00 Coeff: 0.334D+00 0.674D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.27D-04 DE=-7.27D-09 OVMax= 1.14D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.93D+00 1.45D+00 1.14D+00 1.46D+00 E= -3665.90927813393 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813393 IErMin=19 ErrMin= 1.43D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03-0.810D-03-0.514D-02-0.509D-02 0.144D-01-0.384D-03 Coeff-Com: -0.364D-02-0.657D-02 0.286D-01 0.768D-01-0.324D-01-0.115D+00 Coeff-Com: -0.173D-01 0.752D-01 0.118D+00-0.155D-01-0.299D+00-0.246D+00 Coeff-Com: 0.239D+00 0.119D+01 Coeff: -0.139D-03-0.810D-03-0.514D-02-0.509D-02 0.144D-01-0.384D-03 Coeff: -0.364D-02-0.657D-02 0.286D-01 0.768D-01-0.324D-01-0.115D+00 Coeff: -0.173D-01 0.752D-01 0.118D+00-0.155D-01-0.299D+00-0.246D+00 Coeff: 0.239D+00 0.119D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.11D-04 DE=-7.93D-10 OVMax= 9.14D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.94D+00 1.32D+00 1.37D+00 1.73D+00 CP: 2.01D+00 E= -3665.90927813497 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813497 IErMin=20 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03-0.152D-02-0.105D-02 0.238D-02-0.129D-02 0.549D-03 Coeff-Com: -0.189D-02 0.178D-01 0.465D-01-0.124D-01-0.716D-01-0.258D-01 Coeff-Com: 0.281D-01 0.726D-01 0.257D-01-0.122D+00-0.169D+00-0.929D-01 Coeff-Com: 0.301D+00 0.100D+01 Coeff: -0.232D-03-0.152D-02-0.105D-02 0.238D-02-0.129D-02 0.549D-03 Coeff: -0.189D-02 0.178D-01 0.465D-01-0.124D-01-0.716D-01-0.258D-01 Coeff: 0.281D-01 0.726D-01 0.257D-01-0.122D+00-0.169D+00-0.929D-01 Coeff: 0.301D+00 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=5.26D-05 DE=-1.05D-09 OVMax= 5.14D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 1.95D+00 1.37D+00 1.38D+00 2.02D+00 CP: 2.65D+00 1.38D+00 E= -3665.90927813532 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813532 IErMin=20 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.133D-03 0.383D-03-0.675D-03-0.825D-04-0.299D-03 Coeff-Com: 0.701D-02 0.175D-01-0.568D-02-0.282D-01-0.939D-02 0.141D-01 Coeff-Com: 0.301D-01 0.918D-02-0.515D-01-0.904D-01-0.122D+00-0.141D-01 Coeff-Com: 0.617D+00 0.627D+00 Coeff: -0.199D-03 0.133D-03 0.383D-03-0.675D-03-0.825D-04-0.299D-03 Coeff: 0.701D-02 0.175D-01-0.568D-02-0.282D-01-0.939D-02 0.141D-01 Coeff: 0.301D-01 0.918D-02-0.515D-01-0.904D-01-0.122D+00-0.141D-01 Coeff: 0.617D+00 0.627D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.04D-05 DE=-3.47D-10 OVMax= 2.47D-05 Cycle 29 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.95D+00 1.33D+00 1.45D+00 2.13D+00 CP: 3.00D+00 1.69D+00 8.61D-01 E= -3665.90927813535 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813535 IErMin=19 ErrMin= 2.53D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.234D-04-0.555D-03-0.305D-03 0.555D-03-0.162D-03 Coeff-Com: -0.119D-02 0.139D-02 0.170D-02-0.265D-02-0.135D-02 0.247D-03 Coeff-Com: 0.136D-03 0.963D-02 0.147D-02-0.138D-01-0.212D-01-0.718D-01 Coeff-Com: 0.108D+00 0.989D+00 Coeff: 0.500D-03-0.234D-04-0.555D-03-0.305D-03 0.555D-03-0.162D-03 Coeff: -0.119D-02 0.139D-02 0.170D-02-0.265D-02-0.135D-02 0.247D-03 Coeff: 0.136D-03 0.963D-02 0.147D-02-0.138D-01-0.212D-01-0.718D-01 Coeff: 0.108D+00 0.989D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.70D-05 DE=-2.64D-11 OVMax= 9.28D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.95D+00 1.35D+00 1.44D+00 2.18D+00 CP: 3.00D+00 1.75D+00 1.13D+00 1.43D+00 E= -3665.90927813533 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90927813535 IErMin=20 ErrMin= 8.44D-08 ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.276D-03-0.981D-04 0.852D-04-0.221D-02-0.558D-02 Coeff-Com: 0.217D-02 0.876D-02 0.189D-02-0.365D-02-0.754D-02-0.308D-02 Coeff-Com: 0.153D-01 0.200D-01 0.216D-01 0.907D-03-0.182D+00-0.836D-01 Coeff-Com: 0.470D+00 0.747D+00 Coeff: -0.431D-04 0.276D-03-0.981D-04 0.852D-04-0.221D-02-0.558D-02 Coeff: 0.217D-02 0.876D-02 0.189D-02-0.365D-02-0.754D-02-0.308D-02 Coeff: 0.153D-01 0.200D-01 0.216D-01 0.907D-03-0.182D+00-0.836D-01 Coeff: 0.470D+00 0.747D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=1.91D-05 DE= 2.09D-11 OVMax= 4.20D-06 Cycle 31 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 1.00D+00 1.95D+00 1.36D+00 1.44D+00 2.21D+00 CP: 3.00D+00 1.77D+00 1.23D+00 1.80D+00 1.41D+00 E= -3665.90927813534 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 31 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90927813535 IErMin=19 ErrMin= 8.44D-08 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.101D-03-0.240D-04-0.169D-02-0.409D-02 0.144D-02 Coeff-Com: 0.662D-02 0.223D-02-0.360D-02-0.720D-02-0.110D-02 0.127D-01 Coeff-Com: 0.184D-01 0.197D-01-0.103D-01-0.972D-01-0.125D+00-0.600D-01 Coeff-Com: 0.521D+00 0.727D+00 Coeff: 0.244D-03-0.101D-03-0.240D-04-0.169D-02-0.409D-02 0.144D-02 Coeff: 0.662D-02 0.223D-02-0.360D-02-0.720D-02-0.110D-02 0.127D-01 Coeff: 0.184D-01 0.197D-01-0.103D-01-0.972D-01-0.125D+00-0.600D-01 Coeff: 0.521D+00 0.727D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=1.00D-05 DE=-9.09D-12 OVMax= 2.55D-06 Cycle 32 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.95D+00 1.35D+00 1.44D+00 2.22D+00 CP: 3.00D+00 1.81D+00 1.32D+00 2.16D+00 1.75D+00 CP: 1.38D+00 E= -3665.90927813540 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90927813540 IErMin=18 ErrMin= 8.44D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04-0.127D-03 0.359D-03 0.106D-02-0.881D-03-0.142D-02 Coeff-Com: 0.876D-03 0.250D-03 0.749D-04 0.118D-02-0.340D-02-0.899D-03 Coeff-Com: 0.260D-02-0.397D-02 0.536D-01-0.345D-01-0.398D+00-0.794D-01 Coeff-Com: 0.552D+00 0.911D+00 Coeff: 0.290D-04-0.127D-03 0.359D-03 0.106D-02-0.881D-03-0.142D-02 Coeff: 0.876D-03 0.250D-03 0.749D-04 0.118D-02-0.340D-02-0.899D-03 Coeff: 0.260D-02-0.397D-02 0.536D-01-0.345D-01-0.398D+00-0.794D-01 Coeff: 0.552D+00 0.911D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=7.67D-06 DE=-6.55D-11 OVMax= 2.81D-06 Cycle 33 Pass 1 IDiag 1: RMSU= 9.24D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.24D+00 CP: 3.00D+00 1.84D+00 1.40D+00 2.50D+00 2.08D+00 CP: 2.39D+00 1.59D+00 E= -3665.90927813536 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 33 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90927813540 IErMin=20 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.443D-03 0.115D-02-0.771D-03-0.177D-02 0.312D-03 Coeff-Com: 0.101D-02 0.104D-02 0.270D-03-0.379D-02-0.235D-02-0.185D-02 Coeff-Com: -0.531D-02 0.548D-01 0.979D-02-0.276D+00-0.203D+00 0.183D+00 Coeff-Com: 0.679D+00 0.565D+00 Coeff: -0.683D-04 0.443D-03 0.115D-02-0.771D-03-0.177D-02 0.312D-03 Coeff: 0.101D-02 0.104D-02 0.270D-03-0.379D-02-0.235D-02-0.185D-02 Coeff: -0.531D-02 0.548D-01 0.979D-02-0.276D+00-0.203D+00 0.183D+00 Coeff: 0.679D+00 0.565D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=3.17D-06 DE= 3.64D-11 OVMax= 1.52D-06 Cycle 34 Pass 1 IDiag 1: RMSU= 4.06D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.85D+00 1.44D+00 2.65D+00 2.27D+00 CP: 2.78D+00 2.20D+00 1.25D+00 E= -3665.90927813532 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 34 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90927813540 IErMin=19 ErrMin= 3.74D-08 ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 3.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03 0.109D-02-0.561D-03-0.184D-02-0.361D-03 0.131D-02 Coeff-Com: 0.189D-02-0.250D-03-0.387D-02-0.450D-02-0.445D-02 0.499D-02 Coeff-Com: 0.283D-01 0.284D-01-0.419D-01-0.145D+00-0.118D+00 0.877D-01 Coeff-Com: 0.362D+00 0.804D+00 Coeff: 0.466D-03 0.109D-02-0.561D-03-0.184D-02-0.361D-03 0.131D-02 Coeff: 0.189D-02-0.250D-03-0.387D-02-0.450D-02-0.445D-02 0.499D-02 Coeff: 0.283D-01 0.284D-01-0.419D-01-0.145D+00-0.118D+00 0.877D-01 Coeff: 0.362D+00 0.804D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=5.86D-06 DE= 4.73D-11 OVMax= 1.62D-06 Cycle 35 Pass 1 IDiag 1: RMSU= 4.53D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.24D+00 CP: 3.00D+00 1.86D+00 1.46D+00 2.78D+00 2.36D+00 CP: 3.00D+00 2.64D+00 1.76D+00 1.51D+00 E= -3665.90927813537 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 35 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90927813540 IErMin=18 ErrMin= 3.74D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-04 0.144D-03 0.647D-04-0.326D-03 0.195D-03 0.402D-03 Coeff-Com: -0.460D-03-0.149D-03-0.115D-02-0.118D-02 0.715D-02-0.145D-01 Coeff-Com: 0.117D-01 0.705D-01 0.359D-01-0.124D+00-0.232D+00-0.546D-01 Coeff-Com: 0.416D+00 0.886D+00 Coeff: -0.978D-04 0.144D-03 0.647D-04-0.326D-03 0.195D-03 0.402D-03 Coeff: -0.460D-03-0.149D-03-0.115D-02-0.118D-02 0.715D-02-0.145D-01 Coeff: 0.117D-01 0.705D-01 0.359D-01-0.124D+00-0.232D+00-0.546D-01 Coeff: 0.416D+00 0.886D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.69D-06 DE=-5.09D-11 OVMax= 1.22D-06 Cycle 36 Pass 1 IDiag 1: RMSU= 2.13D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.87D+00 1.48D+00 2.82D+00 2.46D+00 CP: 3.00D+00 2.89D+00 2.13D+00 2.43D+00 1.84D+00 E= -3665.90927813535 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 36 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -3665.90927813540 IErMin=20 ErrMin= 1.70D-08 ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03 0.152D-04-0.252D-03-0.151D-03 0.195D-03 0.251D-03 Coeff-Com: 0.272D-03-0.879D-03-0.201D-02 0.141D-02-0.445D-02 0.103D-01 Coeff-Com: 0.367D-01 0.324D-01-0.295D-01-0.135D+00-0.142D+00 0.259D-02 Coeff-Com: 0.355D+00 0.875D+00 Coeff: 0.118D-03 0.152D-04-0.252D-03-0.151D-03 0.195D-03 0.251D-03 Coeff: 0.272D-03-0.879D-03-0.201D-02 0.141D-02-0.445D-02 0.103D-01 Coeff: 0.367D-01 0.324D-01-0.295D-01-0.135D+00-0.142D+00 0.259D-02 Coeff: 0.355D+00 0.875D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.85D-06 DE= 2.18D-11 OVMax= 7.13D-07 Cycle 37 Pass 1 IDiag 1: RMSU= 1.69D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.87D+00 1.49D+00 2.86D+00 2.54D+00 CP: 3.00D+00 3.00D+00 2.41D+00 3.00D+00 2.65D+00 CP: 1.27D+00 E= -3665.90927813530 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 37 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -3665.90927813540 IErMin=20 ErrMin= 1.40D-08 ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-14 BMatP= 3.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04-0.424D-04-0.168D-03 0.116D-04 0.322D-03 0.151D-03 Coeff-Com: -0.362D-03-0.101D-02-0.592D-03 0.710D-03 0.333D-02-0.358D-04 Coeff-Com: 0.150D-01 0.183D-01-0.226D-01-0.895D-01-0.137D+00-0.663D-01 Coeff-Com: 0.689D+00 0.591D+00 Coeff: 0.430D-04-0.424D-04-0.168D-03 0.116D-04 0.322D-03 0.151D-03 Coeff: -0.362D-03-0.101D-02-0.592D-03 0.710D-03 0.333D-02-0.358D-04 Coeff: 0.150D-01 0.183D-01-0.226D-01-0.895D-01-0.137D+00-0.663D-01 Coeff: 0.689D+00 0.591D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=1.59D-06 DE= 4.18D-11 OVMax= 4.12D-07 Cycle 38 Pass 1 IDiag 1: RMSU= 2.37D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.87D+00 1.49D+00 2.87D+00 2.59D+00 CP: 3.00D+00 3.00D+00 2.60D+00 3.00D+00 3.00D+00 CP: 1.67D+00 1.60D+00 E= -3665.90927813538 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 8.66D-09 at cycle 38 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -3665.90927813540 IErMin=20 ErrMin= 8.66D-09 ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-14 BMatP= 3.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04-0.150D-03-0.102D-03 0.379D-03 0.171D-04-0.245D-04 Coeff-Com: -0.946D-03-0.407D-02 0.106D-01 0.153D-03-0.199D-01-0.242D-01 Coeff-Com: 0.353D-01 0.753D-01 0.334D-01-0.135D+00-0.545D+00 0.127D+00 Coeff-Com: 0.674D+00 0.773D+00 Coeff: 0.786D-04-0.150D-03-0.102D-03 0.379D-03 0.171D-04-0.245D-04 Coeff: -0.946D-03-0.407D-02 0.106D-01 0.153D-03-0.199D-01-0.242D-01 Coeff: 0.353D-01 0.753D-01 0.334D-01-0.135D+00-0.545D+00 0.127D+00 Coeff: 0.674D+00 0.773D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=2.23D-06 DE=-7.09D-11 OVMax= 5.86D-07 Cycle 39 Pass 1 IDiag 1: RMSU= 3.32D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.88D+00 1.50D+00 2.90D+00 2.66D+00 CP: 3.00D+00 3.00D+00 2.86D+00 3.00D+00 3.00D+00 CP: 2.24D+00 3.00D+00 2.26D+00 E= -3665.90927813540 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.93D-09 at cycle 39 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -3665.90927813540 IErMin=20 ErrMin= 6.93D-09 ErrMax= 6.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 2.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.272D-05 0.992D-04-0.622D-04-0.200D-03-0.117D-02 Coeff-Com: -0.280D-02 0.942D-02 0.261D-02-0.312D-02-0.242D-01-0.492D-02 Coeff-Com: 0.329D-01 0.411D-01 0.268D-01-0.259D+00-0.191D+00 0.178D+00 Coeff-Com: 0.453D+00 0.741D+00 Coeff: -0.201D-05-0.272D-05 0.992D-04-0.622D-04-0.200D-03-0.117D-02 Coeff: -0.280D-02 0.942D-02 0.261D-02-0.312D-02-0.242D-01-0.492D-02 Coeff: 0.329D-01 0.411D-01 0.268D-01-0.259D+00-0.191D+00 0.178D+00 Coeff: 0.453D+00 0.741D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=1.07D-06 DE=-2.18D-11 OVMax= 2.18D-07 Cycle 40 Pass 1 IDiag 1: RMSU= 1.12D-09 CP: 1.00D+00 1.95D+00 1.35D+00 1.45D+00 2.25D+00 CP: 3.00D+00 1.88D+00 1.50D+00 2.91D+00 2.69D+00 CP: 3.00D+00 3.00D+00 2.97D+00 3.00D+00 3.00D+00 CP: 2.54D+00 3.00D+00 2.86D+00 1.33D+00 E= -3665.90927813534 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 2.93D-09 at cycle 40 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -3665.90927813540 IErMin=20 ErrMin= 2.93D-09 ErrMax= 2.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 1.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.25D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.27D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.27D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.27D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.39D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.943D-03 0.391D-02-0.245D-03-0.340D-02-0.180D-01-0.200D-02 Coeff-Com: 0.210D-01 0.286D-01 0.767D-01-0.424D-01-0.203D+00-0.141D+00 Coeff-Com: 0.403D-01 0.453D+00 0.788D+00 Coeff: -0.943D-03 0.391D-02-0.245D-03-0.340D-02-0.180D-01-0.200D-02 Coeff: 0.210D-01 0.286D-01 0.767D-01-0.424D-01-0.203D+00-0.141D+00 Coeff: 0.403D-01 0.453D+00 0.788D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=9.58D-07 DE= 6.00D-11 OVMax= 1.67D-07 SCF Done: E(UB3LYP) = -3665.90927814 A.U. after 40 cycles NFock= 40 Conv=0.37D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.3368 S= 0.2661 = 0.000000000000E+00 KE= 3.658178991598D+03 PE=-1.272904770605D+04 EE= 3.389344873904D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.3368, after 0.0066 Leave Link 502 at Wed Nov 1 15:24:05 2017, MaxMem= 16106127360 cpu: 4063.4 elap: 254.1 (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 -- -215.76378 -88.88523 -88.88511 -88.88456 -88.88454 Alpha occ. eigenvalues -- -88.88250 -88.88227 -24.74509 -21.05346 -21.04708 Alpha occ. eigenvalues -- -21.03331 -10.23799 -10.23781 -10.23743 -10.23724 Alpha occ. eigenvalues -- -10.23603 -10.23548 -7.95867 -7.95860 -7.95815 Alpha occ. eigenvalues -- -7.95809 -7.95634 -7.95618 -5.92135 -5.92128 Alpha occ. eigenvalues -- -5.92082 -5.92077 -5.91901 -5.91885 -5.91847 Alpha occ. eigenvalues -- -5.91842 -5.91798 -5.91795 -5.91623 -5.91608 Alpha occ. eigenvalues -- -5.91560 -5.91553 -5.91501 -5.91498 -5.91329 Alpha occ. eigenvalues -- -5.91313 -2.91357 -1.87987 -1.85552 -1.84276 Alpha occ. eigenvalues -- -0.85293 -0.84765 -0.84754 -0.76430 -0.75287 Alpha occ. eigenvalues -- -0.75252 -0.69058 -0.66385 -0.66310 -0.56847 Alpha occ. eigenvalues -- -0.54421 -0.54208 -0.50220 -0.49878 -0.49840 Alpha occ. eigenvalues -- -0.47254 -0.40821 -0.40731 -0.40341 -0.37428 Alpha occ. eigenvalues -- -0.37124 -0.37051 -0.37021 -0.35809 -0.32860 Alpha occ. eigenvalues -- -0.30588 -0.30123 -0.30121 -0.29913 -0.27702 Alpha occ. eigenvalues -- -0.27605 -0.27249 -0.25665 -0.24849 -0.23556 Alpha occ. eigenvalues -- -0.22461 Alpha virt. eigenvalues -- -0.13878 -0.10662 -0.10433 -0.05734 -0.04900 Alpha virt. eigenvalues -- -0.01835 -0.01707 -0.00958 0.01184 0.01978 Alpha virt. eigenvalues -- 0.02079 0.02261 0.02615 0.04204 0.04373 Alpha virt. eigenvalues -- 0.04428 0.05785 0.06230 0.06325 0.07149 Alpha virt. eigenvalues -- 0.08642 0.08728 0.08936 0.08941 0.09131 Alpha virt. eigenvalues -- 0.09895 0.09924 0.10058 0.10623 0.12268 Alpha virt. eigenvalues -- 0.12602 0.12705 0.12749 0.12818 0.13551 Alpha virt. eigenvalues -- 0.13559 0.14671 0.15274 0.17666 0.17745 Alpha virt. eigenvalues -- 0.18472 0.18519 0.18567 0.18795 0.19287 Alpha virt. eigenvalues -- 0.21732 0.22356 0.24177 0.24718 0.24808 Alpha virt. eigenvalues -- 0.24903 0.25114 0.30317 0.30975 0.31026 Alpha virt. eigenvalues -- 0.31319 0.32166 0.34312 0.35228 0.36128 Alpha virt. eigenvalues -- 0.38682 0.42321 0.42808 0.44808 0.47255 Alpha virt. eigenvalues -- 0.47296 0.48098 0.48432 0.49917 0.51823 Alpha virt. eigenvalues -- 0.52616 0.52732 0.52818 0.54022 0.54294 Alpha virt. eigenvalues -- 0.55550 0.55690 0.56091 0.56370 0.57225 Alpha virt. eigenvalues -- 0.58041 0.59204 0.61387 0.61761 0.63627 Alpha virt. eigenvalues -- 0.64446 0.66175 0.66382 0.66540 0.67300 Alpha virt. eigenvalues -- 0.68404 0.69069 0.69895 0.70109 0.71162 Alpha virt. eigenvalues -- 0.71233 0.75580 0.76791 0.77754 0.78001 Alpha virt. eigenvalues -- 0.79578 0.80033 0.82075 0.83467 0.85303 Alpha virt. eigenvalues -- 0.85441 0.85640 0.85742 0.87515 0.87859 Alpha virt. eigenvalues -- 0.87927 0.88171 0.88917 0.89834 0.91296 Alpha virt. eigenvalues -- 0.91716 0.93227 0.93446 0.94430 0.97031 Alpha virt. eigenvalues -- 0.97092 0.97439 0.97643 0.98067 1.01088 Alpha virt. eigenvalues -- 1.02272 1.02685 1.07200 1.07629 1.07923 Alpha virt. eigenvalues -- 1.08612 1.09462 1.09936 1.10918 1.11059 Alpha virt. eigenvalues -- 1.11217 1.11231 1.12057 1.15036 1.19627 Alpha virt. eigenvalues -- 1.20281 1.21054 1.32751 1.36924 1.38006 Alpha virt. eigenvalues -- 1.38282 1.42030 1.45255 1.45736 1.46841 Alpha virt. eigenvalues -- 1.47579 1.50758 1.51335 1.64441 1.64548 Alpha virt. eigenvalues -- 1.65137 1.69681 1.70434 1.82481 1.88651 Alpha virt. eigenvalues -- 1.88903 1.88949 1.91158 1.91539 1.92300 Alpha virt. eigenvalues -- 2.03071 2.05059 2.05115 2.05825 2.09184 Alpha virt. eigenvalues -- 2.09983 2.29768 2.29825 2.30035 2.30134 Alpha virt. eigenvalues -- 2.31044 2.33059 2.34961 2.35137 2.38402 Alpha virt. eigenvalues -- 2.39918 2.40320 2.42420 2.43413 2.63008 Alpha virt. eigenvalues -- 2.63416 2.63868 2.68162 2.68939 2.69055 Alpha virt. eigenvalues -- 2.82183 4.82600 4.84713 4.85642 4.92536 Alpha virt. eigenvalues -- 4.95270 6.98275 6.98835 7.07501 21.86772 Alpha virt. eigenvalues -- 29.34233 29.34473 29.42458 127.03757 682.73991 Beta occ. eigenvalues -- -215.76378 -88.88525 -88.88513 -88.88460 -88.88458 Beta occ. eigenvalues -- -88.88240 -88.88218 -24.74530 -21.05460 -21.04591 Beta occ. eigenvalues -- -21.03386 -10.23794 -10.23774 -10.23739 -10.23717 Beta occ. eigenvalues -- -10.23612 -10.23557 -7.95868 -7.95861 -7.95817 Beta occ. eigenvalues -- -7.95812 -7.95626 -7.95610 -5.92138 -5.92131 Beta occ. eigenvalues -- -5.92086 -5.92081 -5.91892 -5.91876 -5.91847 Beta occ. eigenvalues -- -5.91843 -5.91799 -5.91796 -5.91612 -5.91597 Beta occ. eigenvalues -- -5.91568 -5.91562 -5.91514 -5.91512 -5.91302 Beta occ. eigenvalues -- -5.91287 -2.91417 -1.88139 -1.85383 -1.84481 Beta occ. eigenvalues -- -0.85288 -0.84768 -0.84745 -0.76427 -0.75279 Beta occ. eigenvalues -- -0.75246 -0.69055 -0.66366 -0.66316 -0.56844 Beta occ. eigenvalues -- -0.54425 -0.54195 -0.50216 -0.49877 -0.49836 Beta occ. eigenvalues -- -0.47254 -0.40820 -0.40720 -0.40338 -0.37410 Beta occ. eigenvalues -- -0.37162 -0.37046 -0.36978 -0.35805 -0.32851 Beta occ. eigenvalues -- -0.30562 -0.30116 -0.30033 -0.29959 -0.27820 Beta occ. eigenvalues -- -0.27570 -0.27144 -0.25662 -0.25044 -0.23647 Beta occ. eigenvalues -- -0.22357 Beta virt. eigenvalues -- -0.13867 -0.10819 -0.10445 -0.05370 -0.05261 Beta virt. eigenvalues -- -0.01858 -0.01690 -0.00964 0.01189 0.01965 Beta virt. eigenvalues -- 0.02078 0.02282 0.02616 0.04209 0.04359 Beta virt. eigenvalues -- 0.04439 0.05794 0.06233 0.06336 0.07127 Beta virt. eigenvalues -- 0.08606 0.08769 0.08919 0.08948 0.09124 Beta virt. eigenvalues -- 0.09889 0.09953 0.10036 0.10618 0.12271 Beta virt. eigenvalues -- 0.12601 0.12706 0.12733 0.12839 0.13560 Beta virt. eigenvalues -- 0.13572 0.14695 0.15262 0.17678 0.17741 Beta virt. eigenvalues -- 0.18466 0.18517 0.18563 0.18809 0.19292 Beta virt. eigenvalues -- 0.21736 0.22335 0.24199 0.24695 0.24739 Beta virt. eigenvalues -- 0.24812 0.25231 0.30321 0.30949 0.31096 Beta virt. eigenvalues -- 0.31366 0.32123 0.34311 0.35238 0.36084 Beta virt. eigenvalues -- 0.38686 0.42293 0.42832 0.44810 0.47232 Beta virt. eigenvalues -- 0.47322 0.48105 0.48427 0.49920 0.51857 Beta virt. eigenvalues -- 0.52573 0.52749 0.52824 0.54031 0.54286 Beta virt. eigenvalues -- 0.55542 0.55708 0.56089 0.56369 0.57233 Beta virt. eigenvalues -- 0.58045 0.59208 0.61343 0.61808 0.63635 Beta virt. eigenvalues -- 0.64453 0.66176 0.66387 0.66540 0.67305 Beta virt. eigenvalues -- 0.68409 0.69093 0.69881 0.70141 0.71163 Beta virt. eigenvalues -- 0.71208 0.75582 0.76792 0.77767 0.78011 Beta virt. eigenvalues -- 0.79578 0.80041 0.82085 0.83476 0.85356 Beta virt. eigenvalues -- 0.85448 0.85669 0.85749 0.87498 0.87870 Beta virt. eigenvalues -- 0.87937 0.88075 0.88909 0.89834 0.91282 Beta virt. eigenvalues -- 0.91731 0.93236 0.93434 0.94473 0.97050 Beta virt. eigenvalues -- 0.97110 0.97427 0.97575 0.98118 1.01010 Beta virt. eigenvalues -- 1.02383 1.02623 1.07216 1.07631 1.07837 Beta virt. eigenvalues -- 1.08600 1.09458 1.09931 1.10926 1.11050 Beta virt. eigenvalues -- 1.11215 1.11367 1.12062 1.15029 1.19632 Beta virt. eigenvalues -- 1.20287 1.21066 1.32617 1.36975 1.38002 Beta virt. eigenvalues -- 1.38218 1.42031 1.45316 1.45727 1.47020 Beta virt. eigenvalues -- 1.47563 1.50585 1.51356 1.64357 1.64597 Beta virt. eigenvalues -- 1.65138 1.69930 1.70239 1.82448 1.88659 Beta virt. eigenvalues -- 1.88896 1.88953 1.91171 1.91520 1.92310 Beta virt. eigenvalues -- 2.03080 2.05061 2.05113 2.05830 2.09201 Beta virt. eigenvalues -- 2.09978 2.29772 2.29821 2.30036 2.30133 Beta virt. eigenvalues -- 2.31229 2.33075 2.34961 2.35154 2.37984 Beta virt. eigenvalues -- 2.39292 2.40539 2.42765 2.43383 2.63023 Beta virt. eigenvalues -- 2.63434 2.63842 2.68167 2.68937 2.69062 Beta virt. eigenvalues -- 2.82128 4.82246 4.84591 4.85957 4.92958 Beta virt. eigenvalues -- 4.94829 6.97340 6.99772 7.07388 21.86738 Beta virt. eigenvalues -- 29.33414 29.35297 29.42375 127.03746 682.73989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 33.071006 -1.609894 -1.551646 -1.363826 0.052971 0.033366 2 S -1.609894 16.347199 0.172605 0.140148 0.360114 -0.012142 3 S -1.551646 0.172605 16.325601 0.131940 -0.016994 -0.011025 4 S -1.363826 0.140148 0.131940 16.254564 -0.013120 0.373435 5 C 0.052971 0.360114 -0.016994 -0.013120 5.164560 0.000001 6 C 0.033366 -0.012142 -0.011025 0.373435 0.000001 5.164243 7 C 0.048313 -0.016774 0.363300 -0.011631 0.000011 -0.000001 8 C 0.053255 -0.091590 -0.011896 -0.010054 0.521733 0.000007 9 S -1.606079 0.429114 0.130076 0.087868 -0.091230 -0.010775 10 S -1.344464 0.094309 0.082128 0.360345 -0.010049 -0.094085 11 C 0.032692 -0.010859 -0.010247 -0.093788 0.000007 0.524332 12 C 0.048019 -0.012113 -0.091789 -0.009695 0.000022 0.000005 13 S -1.554829 0.133790 0.413332 0.077562 -0.012108 -0.010165 14 H 0.016325 0.000464 -0.061537 0.000822 -0.000000 -0.000000 15 H 0.016462 0.000969 0.007557 0.000894 -0.000000 -0.000000 16 H 0.018294 0.000816 0.000797 0.007544 -0.000000 -0.036735 17 H 0.018248 0.000629 0.000703 -0.063276 0.000000 0.347119 18 H 0.015721 0.007686 0.001001 0.000938 -0.036230 -0.000000 19 H 0.015816 -0.061278 0.000468 0.000759 0.346815 -0.000000 7 8 9 10 11 12 1 Cr 0.048313 0.053255 -1.606079 -1.344464 0.032692 0.048019 2 S -0.016774 -0.091590 0.429114 0.094309 -0.010859 -0.012113 3 S 0.363300 -0.011896 0.130076 0.082128 -0.010247 -0.091789 4 S -0.011631 -0.010054 0.087868 0.360345 -0.093788 -0.009695 5 C 0.000011 0.521733 -0.091230 -0.010049 0.000007 0.000022 6 C -0.000001 0.000007 -0.010775 -0.094085 0.524332 0.000005 7 C 5.165387 0.000022 -0.012255 -0.009485 0.000005 0.521589 8 C 0.000022 5.165495 0.359481 -0.012942 0.000001 0.000011 9 S -0.012255 0.359481 16.354693 0.137170 -0.011987 -0.016904 10 S -0.009485 -0.012942 0.137170 16.229583 0.374833 -0.011427 11 C 0.000005 0.000001 -0.011987 0.374833 5.162260 -0.000001 12 C 0.521589 0.000011 -0.016904 -0.011427 -0.000001 5.164587 13 S -0.091834 -0.017251 0.175590 0.127488 -0.010700 0.363741 14 H 0.346531 -0.000000 0.000967 0.000872 -0.000000 -0.036204 15 H -0.036330 -0.000000 0.000431 0.000815 -0.000000 0.346684 16 H -0.000000 0.000000 0.000604 -0.063632 0.347004 0.000000 17 H 0.000000 -0.000000 0.000802 0.007480 -0.036694 -0.000000 18 H -0.000000 0.346817 -0.060904 0.000779 -0.000000 -0.000000 19 H -0.000000 -0.036186 0.007762 0.000941 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.554829 0.016325 0.016462 0.018294 0.018248 0.015721 2 S 0.133790 0.000464 0.000969 0.000816 0.000629 0.007686 3 S 0.413332 -0.061537 0.007557 0.000797 0.000703 0.001001 4 S 0.077562 0.000822 0.000894 0.007544 -0.063276 0.000938 5 C -0.012108 -0.000000 -0.000000 -0.000000 0.000000 -0.036230 6 C -0.010165 -0.000000 -0.000000 -0.036735 0.347119 -0.000000 7 C -0.091834 0.346531 -0.036330 -0.000000 0.000000 -0.000000 8 C -0.017251 -0.000000 -0.000000 0.000000 -0.000000 0.346817 9 S 0.175590 0.000967 0.000431 0.000604 0.000802 -0.060904 10 S 0.127488 0.000872 0.000815 -0.063632 0.007480 0.000779 11 C -0.010700 -0.000000 -0.000000 0.347004 -0.036694 -0.000000 12 C 0.363741 -0.036204 0.346684 0.000000 -0.000000 -0.000000 13 S 16.330861 0.007542 -0.061660 0.000678 0.000790 0.000491 14 H 0.007542 0.518645 -0.002621 0.000000 -0.000000 0.000000 15 H -0.061660 -0.002621 0.518610 -0.000000 0.000000 -0.000000 16 H 0.000678 0.000000 -0.000000 0.518797 -0.002458 -0.000000 17 H 0.000790 -0.000000 0.000000 -0.002458 0.518528 0.000000 18 H 0.000491 0.000000 -0.000000 -0.000000 0.000000 0.518251 19 H 0.001017 -0.000000 0.000000 0.000000 -0.000000 -0.002701 19 1 Cr 0.015816 2 S -0.061278 3 S 0.000468 4 S 0.000759 5 C 0.346815 6 C -0.000000 7 C -0.000000 8 C -0.036186 9 S 0.007762 10 S 0.000941 11 C -0.000000 12 C -0.000000 13 S 0.001017 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002701 19 H 0.518169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -0.215878 0.083820 0.105000 -0.087253 0.004591 -0.014216 2 S 0.083820 -0.032218 -0.053628 0.022323 -0.003661 0.002372 3 S 0.105000 -0.053628 -0.041609 0.013383 0.001808 0.002921 4 S -0.087253 0.022323 0.013383 0.046896 -0.003430 0.008223 5 C 0.004591 -0.003661 0.001808 -0.003430 0.005326 0.000002 6 C -0.014216 0.002372 0.002921 0.008223 0.000002 -0.010790 7 C 0.007071 0.001001 -0.005371 -0.003512 -0.000006 0.000001 8 C 0.004331 -0.001619 0.000841 -0.001862 0.000423 0.000001 9 S 0.088189 -0.016820 -0.026300 0.010252 -0.001596 0.001509 10 S -0.079031 0.009907 0.005681 0.017909 -0.001837 0.004059 11 C -0.014251 0.001495 0.001769 0.003910 0.000001 -0.000652 12 C 0.007041 0.000352 -0.002471 -0.001965 -0.000003 0.000000 13 S 0.110269 -0.026569 -0.020950 0.005972 0.000848 0.001794 14 H -0.004037 0.000441 0.002646 0.000360 -0.000000 -0.000000 15 H -0.004035 0.000218 0.001312 0.000174 -0.000000 -0.000000 16 H 0.005570 -0.000301 -0.000280 -0.001777 0.000000 -0.000083 17 H 0.005555 -0.000616 -0.000577 -0.003675 0.000000 0.002275 18 H -0.002822 0.000930 0.000139 0.000129 0.000012 -0.000000 19 H -0.002815 0.001853 0.000280 0.000267 -0.001089 -0.000000 7 8 9 10 11 12 1 Cr 0.007071 0.004331 0.088189 -0.079031 -0.014251 0.007041 2 S 0.001001 -0.001619 -0.016820 0.009907 0.001495 0.000352 3 S -0.005371 0.000841 -0.026300 0.005681 0.001769 -0.002471 4 S -0.003512 -0.001862 0.010252 0.017909 0.003910 -0.001965 5 C -0.000006 0.000423 -0.001596 -0.001837 0.000001 -0.000003 6 C 0.000001 0.000001 0.001509 0.004059 -0.000652 0.000000 7 C 0.007904 -0.000003 0.000376 -0.001922 0.000000 0.000680 8 C -0.000003 0.005169 -0.003432 -0.003352 0.000002 -0.000006 9 S 0.000376 -0.003432 -0.033999 0.020178 0.002380 0.001031 10 S -0.001922 -0.003352 0.020178 0.042968 0.008347 -0.003449 11 C 0.000000 0.000002 0.002380 0.008347 -0.010732 0.000001 12 C 0.000680 -0.000006 0.001031 -0.003449 0.000001 0.007423 13 S -0.002359 0.001879 -0.054945 0.011243 0.002942 -0.005255 14 H -0.001551 -0.000000 0.000215 0.000171 -0.000000 0.000024 15 H 0.000025 -0.000000 0.000439 0.000357 -0.000000 -0.001555 16 H 0.000000 0.000000 -0.000613 -0.003693 0.002265 0.000000 17 H 0.000000 0.000000 -0.000298 -0.001770 -0.000073 0.000000 18 H -0.000000 -0.001093 0.001838 0.000266 -0.000000 -0.000000 19 H -0.000000 0.000016 0.000911 0.000127 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr 0.110269 -0.004037 -0.004035 0.005570 0.005555 -0.002822 2 S -0.026569 0.000441 0.000218 -0.000301 -0.000616 0.000930 3 S -0.020950 0.002646 0.001312 -0.000280 -0.000577 0.000139 4 S 0.005972 0.000360 0.000174 -0.001777 -0.003675 0.000129 5 C 0.000848 -0.000000 -0.000000 0.000000 0.000000 0.000012 6 C 0.001794 -0.000000 -0.000000 -0.000083 0.002275 -0.000000 7 C -0.002359 -0.001551 0.000025 0.000000 0.000000 -0.000000 8 C 0.001879 -0.000000 -0.000000 0.000000 0.000000 -0.001093 9 S -0.054945 0.000215 0.000439 -0.000613 -0.000298 0.001838 10 S 0.011243 0.000171 0.000357 -0.003693 -0.001770 0.000266 11 C 0.002942 -0.000000 -0.000000 0.002265 -0.000073 -0.000000 12 C -0.005255 0.000024 -0.001555 0.000000 0.000000 -0.000000 13 S -0.043294 0.001303 0.002638 -0.000576 -0.000280 0.000280 14 H 0.001303 0.000933 0.000074 -0.000000 -0.000000 0.000000 15 H 0.002638 0.000074 0.000959 -0.000000 -0.000000 0.000000 16 H -0.000576 -0.000000 -0.000000 -0.001192 -0.000093 -0.000000 17 H -0.000280 -0.000000 -0.000000 -0.000093 -0.001256 -0.000000 18 H 0.000280 0.000000 0.000000 -0.000000 -0.000000 0.000704 19 H 0.000138 0.000000 0.000000 -0.000000 -0.000000 0.000054 19 1 Cr -0.002815 2 S 0.001853 3 S 0.000280 4 S 0.000267 5 C -0.001089 6 C -0.000000 7 C -0.000000 8 C 0.000016 9 S 0.000911 10 S 0.000127 11 C -0.000000 12 C -0.000000 13 S 0.000138 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H 0.000054 19 H 0.000682 Mulliken charges and spin densities: 1 2 1 Cr -0.409748 -0.002901 2 S 0.126806 -0.010719 3 S 0.125628 -0.015405 4 S 0.128572 0.026324 5 C -0.266505 0.001387 6 C -0.267580 -0.002585 7 C -0.266848 0.002335 8 C -0.266902 0.001294 9 S 0.125577 -0.010683 10 S 0.129342 0.026160 11 C -0.266857 -0.002597 12 C -0.266525 0.001847 13 S 0.125665 -0.014923 14 H 0.208193 0.000580 15 H 0.208189 0.000606 16 H 0.208292 -0.000773 17 H 0.208129 -0.000807 18 H 0.208154 0.000438 19 H 0.208418 0.000425 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.409748 -0.002901 2 S 0.126806 -0.010719 3 S 0.125628 -0.015405 4 S 0.128572 0.026324 5 C -0.058088 0.001811 6 C -0.059450 -0.003392 7 C -0.058655 0.002915 8 C -0.058748 0.001732 9 S 0.125577 -0.010683 10 S 0.129342 0.026160 11 C -0.058565 -0.003371 12 C -0.058337 0.002452 13 S 0.125665 -0.014923 Electronic spatial extent (au): = 644983.0468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3126 Y= -0.0981 Z= -0.1527 Tot= 0.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.0878 YY= -119.3459 ZZ= -131.8598 XY= 4.6640 XZ= -14.0840 YZ= -2.8285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6767 YY= -0.5814 ZZ= -13.0953 XY= 4.6640 XZ= -14.0840 YZ= -2.8285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6777.0757 YYY= -9169.1221 ZZZ= 1785.1710 XYY= -2284.9217 XXY= -2790.2539 XXZ= 19.6126 XZZ= -2581.1541 YZZ= -3428.4957 YYZ= 468.8014 XYZ= -357.4766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281763.6345 YYYY= -478178.2132 ZZZZ= -17644.5672 XXXY= -176236.0524 XXXZ= 17327.8924 YYYX= -183372.5275 YYYZ= 39877.4308 ZZZX= 35651.5488 ZZZY= 46337.6050 XXYY= -121598.1533 XXZZ= -53382.6297 YYZZ= -92011.8065 XXYZ= 197.2157 YYXZ= 1338.6200 ZZXY= -66940.4391 N-N= 2.015614562413D+03 E-N=-1.272904770585D+04 KE= 3.658178991598D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) -0.00100 0.12718 0.04538 0.04242 2 S(33) 0.01153 1.97998 0.70651 0.66045 3 S(33) 0.01659 2.84909 1.01663 0.95036 4 S(33) -0.02566 -4.40651 -1.57235 -1.46985 5 C(13) 0.00323 1.81503 0.64765 0.60543 6 C(13) -0.00700 -3.93742 -1.40497 -1.31338 7 C(13) 0.00465 2.61402 0.93275 0.87194 8 C(13) 0.00320 1.80110 0.64268 0.60078 9 S(33) 0.01164 1.99973 0.71355 0.66704 10 S(33) -0.02555 -4.38703 -1.56540 -1.46336 11 C(13) -0.00691 -3.88552 -1.38645 -1.29607 12 C(13) 0.00464 2.60643 0.93004 0.86941 13 S(33) 0.01671 2.87042 1.02424 0.95747 14 H(1) 0.00016 0.35294 0.12594 0.11773 15 H(1) 0.00017 0.37021 0.13210 0.12349 16 H(1) -0.00019 -0.42062 -0.15009 -0.14030 17 H(1) -0.00021 -0.46113 -0.16454 -0.15381 18 H(1) 0.00012 0.27578 0.09841 0.09199 19 H(1) 0.00012 0.26316 0.09390 0.08778 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.713410 -0.808676 0.095265 2 Atom 0.010805 0.022877 -0.033682 3 Atom 0.040866 -0.004899 -0.035967 4 Atom 0.035127 -0.008999 -0.026128 5 Atom 0.014018 -0.011423 -0.002595 6 Atom -0.001106 -0.000778 0.001884 7 Atom 0.007371 0.001609 -0.008980 8 Atom 0.005747 -0.011656 0.005908 9 Atom -0.042516 0.022875 0.019641 10 Atom -0.036732 -0.009034 0.045766 11 Atom -0.001395 -0.000772 0.002167 12 Atom -0.008337 0.001873 0.006463 13 Atom -0.021816 -0.006003 0.027819 14 Atom 0.000268 -0.000199 -0.000070 15 Atom -0.000224 -0.000207 0.000431 16 Atom 0.000266 0.000069 -0.000335 17 Atom 0.000048 0.000070 -0.000118 18 Atom 0.000310 -0.000620 0.000310 19 Atom 0.000492 -0.000616 0.000124 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -1.041209 -0.379356 0.494122 2 Atom -0.006241 0.027218 -0.027118 3 Atom 0.007510 0.018159 -0.032528 4 Atom -0.027369 0.035323 -0.027535 5 Atom -0.009371 -0.001735 -0.005363 6 Atom 0.004330 0.002145 -0.004382 7 Atom -0.011561 0.005594 0.005174 8 Atom -0.001704 -0.008551 0.010740 9 Atom 0.016679 -0.015889 0.021790 10 Atom 0.004253 -0.022763 0.038829 11 Atom 0.006067 0.001854 -0.000557 12 Atom -0.011294 -0.006546 0.005746 13 Atom 0.030250 -0.034939 0.014402 14 Atom -0.000497 0.000292 0.000391 15 Atom -0.000607 -0.000101 0.000167 16 Atom 0.000019 -0.000149 -0.000039 17 Atom 0.000044 -0.000324 0.000007 18 Atom -0.000207 -0.000194 0.000485 19 Atom -0.000505 -0.000048 -0.000142 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3903 42.012 14.991 14.014 0.4071 0.8928 -0.1930 1 Cr(53) Bbb -0.0850 2.568 0.916 0.857 0.4289 -0.0003 0.9034 Bcc 1.4752 -44.580 -15.907 -14.870 0.8064 -0.4505 -0.3830 Baa -0.0532 -2.181 -0.778 -0.727 -0.3507 0.2888 0.8908 2 S(33) Bbb 0.0098 0.404 0.144 0.135 0.7854 0.6088 0.1118 Bcc 0.0433 1.777 0.634 0.593 -0.5100 0.7389 -0.4403 Baa -0.0602 -2.468 -0.881 -0.823 -0.1885 0.5168 0.8351 3 S(33) Bbb 0.0153 0.625 0.223 0.209 0.1074 0.8561 -0.5056 Bcc 0.0449 1.843 0.657 0.615 0.9762 0.0056 0.2169 Baa -0.0492 -2.016 -0.719 -0.673 -0.2190 0.4457 0.8680 4 S(33) Bbb -0.0195 -0.798 -0.285 -0.266 0.5623 0.7846 -0.2610 Bcc 0.0686 2.814 1.004 0.939 0.7974 -0.4310 0.4225 Baa -0.0167 -2.247 -0.802 -0.750 0.2897 0.8827 0.3700 5 C(13) Bbb -0.0003 -0.047 -0.017 -0.016 -0.1168 -0.3511 0.9290 Bcc 0.0171 2.294 0.819 0.765 0.9500 -0.3124 0.0014 Baa -0.0076 -1.015 -0.362 -0.338 -0.5961 0.6681 0.4453 6 C(13) Bbb 0.0022 0.301 0.108 0.101 0.7755 0.3353 0.5350 Bcc 0.0053 0.713 0.255 0.238 -0.2081 -0.6642 0.7180 Baa -0.0158 -2.119 -0.756 -0.707 -0.4338 -0.5093 0.7433 7 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 0.4203 0.6154 0.6669 Bcc 0.0165 2.210 0.789 0.737 0.7970 -0.6016 0.0529 Baa -0.0170 -2.277 -0.813 -0.760 -0.1047 0.8846 -0.4544 8 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.7965 0.3482 0.4943 Bcc 0.0173 2.318 0.827 0.773 -0.5955 0.3102 0.7410 Baa -0.0527 -2.160 -0.771 -0.721 0.9148 -0.2846 0.2867 9 S(33) Bbb 0.0096 0.392 0.140 0.131 -0.4035 -0.6100 0.6819 Bcc 0.0431 1.768 0.631 0.590 0.0192 0.7395 0.6729 Baa -0.0496 -2.032 -0.725 -0.678 0.8131 -0.4449 0.3754 10 S(33) Bbb -0.0195 -0.801 -0.286 -0.267 0.5557 0.7852 -0.2732 Bcc 0.0691 2.833 1.011 0.945 -0.1732 0.4307 0.8857 Baa -0.0075 -1.002 -0.358 -0.334 0.7220 -0.6687 -0.1775 11 C(13) Bbb 0.0022 0.297 0.106 0.099 -0.0776 -0.3333 0.9396 Bcc 0.0053 0.706 0.252 0.235 0.6875 0.6646 0.2925 Baa -0.0159 -2.136 -0.762 -0.712 0.8552 0.5040 0.1207 12 C(13) Bbb -0.0005 -0.061 -0.022 -0.020 0.2548 -0.6118 0.7489 Bcc 0.0164 2.197 0.784 0.733 -0.4513 0.6097 0.6516 Baa -0.0605 -2.478 -0.884 -0.827 0.7593 -0.5239 0.3860 13 S(33) Bbb 0.0146 0.597 0.213 0.199 0.4520 0.8513 0.2664 Bcc 0.0459 1.881 0.671 0.628 -0.4682 -0.0278 0.8832 Baa -0.0008 -0.442 -0.158 -0.147 0.4627 0.7025 -0.5408 14 H(1) Bbb 0.0002 0.128 0.046 0.043 0.2145 0.5032 0.8372 Bcc 0.0006 0.313 0.112 0.105 0.8602 -0.5034 0.0822 Baa -0.0008 -0.440 -0.157 -0.147 0.7075 0.7058 -0.0371 15 H(1) Bbb 0.0002 0.118 0.042 0.039 0.5429 -0.5092 0.6678 Bcc 0.0006 0.321 0.115 0.107 -0.4524 0.4926 0.7434 Baa -0.0004 -0.199 -0.071 -0.066 0.2249 0.0774 0.9713 16 H(1) Bbb 0.0001 0.036 0.013 0.012 -0.1304 0.9903 -0.0488 Bcc 0.0003 0.162 0.058 0.054 0.9656 0.1157 -0.2328 Baa -0.0004 -0.198 -0.071 -0.066 0.6144 -0.0731 0.7856 17 H(1) Bbb 0.0001 0.036 0.013 0.012 -0.0574 0.9889 0.1370 Bcc 0.0003 0.162 0.058 0.054 0.7869 0.1292 -0.6034 Baa -0.0008 -0.448 -0.160 -0.149 0.1036 0.9225 -0.3719 18 H(1) Bbb 0.0001 0.076 0.027 0.025 0.8177 0.1339 0.5599 Bcc 0.0007 0.371 0.133 0.124 -0.5663 0.3621 0.7404 Baa -0.0008 -0.446 -0.159 -0.149 0.3565 0.9215 0.1543 19 H(1) Bbb 0.0001 0.078 0.028 0.026 -0.0670 -0.1395 0.9880 Bcc 0.0007 0.367 0.131 0.122 0.9319 -0.3625 0.0120 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 15:24:06 2017, MaxMem= 16106127360 cpu: 7.0 elap: 0.5 (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 15:24:06 2017, MaxMem= 16106127360 cpu: 5.0 elap: 0.3 (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 15:24:06 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 15:24:22 2017, MaxMem= 16106127360 cpu: 259.1 elap: 16.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 1.22987128D-01-3.85950879D-02-6.00711235D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.002150114 -0.000917249 -0.000874034 2 16 0.001678345 0.001236430 0.000024852 3 16 0.000304459 -0.001996800 0.001065816 4 16 -0.002056680 0.001272073 0.001250515 5 6 -0.000591844 -0.000071473 -0.001645794 6 6 0.004379762 -0.002334534 -0.000349444 7 6 -0.000920285 -0.000531318 -0.001878398 8 6 0.000220830 -0.000481294 0.002406883 9 16 0.001664808 0.001849943 -0.002767447 10 16 -0.000084645 0.000186283 0.000861478 11 6 0.000910261 -0.001354728 -0.002737175 12 6 0.000713664 -0.000278294 0.000878738 13 16 -0.000766150 -0.001770044 -0.000329603 14 1 0.000209455 0.002665341 0.001592179 15 1 -0.000710514 0.002032266 -0.000630334 16 1 -0.000904656 0.000845719 0.001523677 17 1 -0.002728574 0.001271216 -0.000529499 18 1 -0.002002034 -0.000743352 0.000170330 19 1 -0.001466318 -0.000880185 0.001967261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379762 RMS 0.001516163 Leave Link 716 at Wed Nov 1 15:24:22 2017, MaxMem= 16106127360 cpu: 0.5 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 0.003559871 RMS 0.000851836 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 = .85184D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01573 0.01597 0.01762 0.01984 0.01991 Eigenvalues --- 0.02020 0.02045 0.02050 0.02064 0.02213 Eigenvalues --- 0.02214 0.02217 0.05512 0.06499 0.06652 Eigenvalues --- 0.08209 0.09302 0.09352 0.10626 0.10664 Eigenvalues --- 0.10801 0.11031 0.13563 0.13659 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16458 0.16477 0.22336 0.22339 0.22348 Eigenvalues --- 0.22845 0.34390 0.34475 0.34540 0.34626 Eigenvalues --- 0.34646 0.34692 0.34714 0.34716 0.34772 Eigenvalues --- 0.34965 0.35422 0.35618 0.47103 0.47176 Eigenvalues --- 0.47776 RFO step: Lambda=-2.89523870D-04 EMin= 1.57295066D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01061010 RMS(Int)= 0.00003844 Iteration 2 RMS(Cart)= 0.00006200 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 ITry= 1 IFail=0 DXMaxC= 4.57D-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 4.42247 -0.00014 0.00000 -0.00064 -0.00064 4.42183 R2 4.42077 -0.00018 0.00000 -0.00122 -0.00122 4.41954 R3 4.38511 0.00075 0.00000 0.00699 0.00699 4.39209 R4 4.42398 -0.00008 0.00000 -0.00032 -0.00032 4.42366 R5 4.39090 0.00020 0.00000 0.00230 0.00230 4.39320 R6 4.41879 -0.00007 0.00000 -0.00010 -0.00010 4.41868 R7 3.21924 -0.00203 0.00000 -0.00583 -0.00582 3.21342 R8 3.22021 -0.00230 0.00000 -0.00660 -0.00660 3.21360 R9 3.22326 -0.00239 0.00000 -0.00690 -0.00690 3.21636 R10 2.60202 -0.00003 0.00000 -0.00025 -0.00025 2.60176 R11 2.06287 -0.00259 0.00000 -0.00748 -0.00748 2.05539 R12 2.60255 -0.00079 0.00000 -0.00160 -0.00160 2.60095 R13 2.04683 0.00305 0.00000 0.00857 0.00857 2.05540 R14 2.60289 -0.00037 0.00000 -0.00093 -0.00093 2.60196 R15 2.06428 -0.00310 0.00000 -0.00897 -0.00897 2.05530 R16 3.22439 -0.00356 0.00000 -0.01030 -0.01030 3.21409 R17 2.06142 -0.00209 0.00000 -0.00602 -0.00602 2.05540 R18 3.21598 -0.00037 0.00000 -0.00093 -0.00093 3.21505 R19 2.04995 0.00196 0.00000 0.00553 0.00553 2.05548 R20 3.21855 -0.00186 0.00000 -0.00539 -0.00539 3.21317 R21 2.06178 -0.00221 0.00000 -0.00638 -0.00638 2.05540 A1 1.37152 0.00075 0.00000 0.00398 0.00398 1.37550 A2 1.41299 -0.00014 0.00000 -0.00089 -0.00088 1.41211 A3 1.46018 -0.00020 0.00000 -0.00047 -0.00048 1.45970 A4 2.39150 -0.00025 0.00000 -0.00122 -0.00122 2.39028 A5 2.33179 0.00083 0.00000 0.00554 0.00554 2.33733 A6 1.42401 -0.00041 0.00000 -0.00249 -0.00249 1.42153 A7 2.33345 0.00081 0.00000 0.00526 0.00526 2.33871 A8 2.40838 -0.00062 0.00000 -0.00366 -0.00366 2.40472 A9 1.45931 -0.00011 0.00000 0.00002 0.00001 1.45932 A10 2.39279 -0.00028 0.00000 -0.00183 -0.00183 2.39096 A11 1.45933 0.00013 0.00000 0.00065 0.00064 1.45998 A12 2.40997 -0.00065 0.00000 -0.00415 -0.00415 2.40582 A13 1.41305 -0.00016 0.00000 -0.00139 -0.00138 1.41167 A14 1.36954 0.00078 0.00000 0.00445 0.00444 1.37398 A15 1.42616 -0.00047 0.00000 -0.00346 -0.00346 1.42270 A16 1.87469 -0.00055 0.00000 -0.00172 -0.00172 1.87297 A17 1.87402 -0.00022 0.00000 -0.00056 -0.00056 1.87346 A18 1.88306 -0.00040 0.00000 -0.00232 -0.00232 1.88074 A19 2.10789 0.00049 0.00000 0.00174 0.00174 2.10963 A20 2.05654 -0.00049 0.00000 -0.00239 -0.00240 2.05414 A21 2.11872 0.00000 0.00000 0.00070 0.00069 2.11941 A22 2.09904 0.00053 0.00000 0.00204 0.00204 2.10108 A23 2.05817 -0.00032 0.00000 -0.00134 -0.00134 2.05683 A24 2.12597 -0.00021 0.00000 -0.00069 -0.00069 2.12528 A25 2.10721 0.00033 0.00000 0.00104 0.00104 2.10825 A26 2.05574 -0.00028 0.00000 -0.00120 -0.00120 2.05454 A27 2.12019 -0.00005 0.00000 0.00020 0.00019 2.12038 A28 2.10831 0.00026 0.00000 0.00054 0.00054 2.10885 A29 2.11755 0.00033 0.00000 0.00260 0.00260 2.12015 A30 2.05729 -0.00059 0.00000 -0.00310 -0.00311 2.05418 A31 1.87261 -0.00001 0.00000 0.00004 0.00004 1.87265 A32 1.88336 -0.00091 0.00000 -0.00328 -0.00328 1.88009 A33 2.09985 0.00065 0.00000 0.00294 0.00294 2.10279 A34 2.12521 -0.00038 0.00000 -0.00183 -0.00183 2.12338 A35 2.05813 -0.00026 0.00000 -0.00111 -0.00111 2.05701 A36 2.10688 0.00038 0.00000 0.00122 0.00122 2.10809 A37 2.11822 0.00015 0.00000 0.00152 0.00150 2.11973 A38 2.05801 -0.00052 0.00000 -0.00264 -0.00266 2.05536 A39 1.87521 -0.00040 0.00000 -0.00135 -0.00135 1.87386 D1 -2.35501 -0.00047 0.00000 -0.00634 -0.00635 -2.36135 D2 2.47661 0.00003 0.00000 -0.00341 -0.00341 2.47321 D3 0.03639 0.00021 0.00000 -0.00194 -0.00194 0.03446 D4 1.24849 -0.00015 0.00000 -0.00402 -0.00402 1.24446 D5 -1.14079 -0.00029 0.00000 -0.00512 -0.00512 -1.14591 D6 2.33839 0.00042 0.00000 0.00964 0.00964 2.34803 D7 -2.50660 0.00026 0.00000 0.00869 0.00869 -2.49791 D8 1.12382 0.00037 0.00000 0.00899 0.00899 1.13280 D9 -1.27439 0.00031 0.00000 0.00867 0.00867 -1.26572 D10 -0.05157 -0.00025 0.00000 0.00513 0.00513 -0.04644 D11 -2.42671 0.00033 0.00000 0.00009 0.00009 -2.42662 D12 2.46575 -0.00050 0.00000 -0.00442 -0.00442 2.46133 D13 -1.19798 0.00001 0.00000 -0.00071 -0.00071 -1.19869 D14 0.01244 0.00007 0.00000 -0.00114 -0.00114 0.01129 D15 1.23445 -0.00018 0.00000 -0.00366 -0.00366 1.23079 D16 -0.03669 -0.00021 0.00000 0.00223 0.00223 -0.03445 D17 1.14256 0.00025 0.00000 0.00489 0.00489 1.14745 D18 -1.24801 0.00009 0.00000 0.00322 0.00322 -1.24478 D19 -2.47550 -0.00008 0.00000 0.00286 0.00286 -2.47264 D20 2.35366 0.00048 0.00000 0.00677 0.00677 2.36043 D21 1.19778 0.00004 0.00000 0.00213 0.00212 1.19991 D22 -1.23266 0.00012 0.00000 0.00333 0.00333 -1.22933 D23 -0.01321 -0.00004 0.00000 0.00211 0.00210 -0.01111 D24 2.42731 -0.00034 0.00000 0.00039 0.00039 2.42770 D25 -2.46747 0.00054 0.00000 0.00556 0.00556 -2.46191 D26 -1.12889 -0.00029 0.00000 -0.00661 -0.00660 -1.13550 D27 0.05028 0.00027 0.00000 -0.00357 -0.00357 0.04671 D28 1.26886 -0.00018 0.00000 -0.00529 -0.00530 1.26356 D29 -2.34224 -0.00036 0.00000 -0.00758 -0.00759 -2.34983 D30 2.50284 -0.00019 0.00000 -0.00627 -0.00626 2.49658 D31 -0.03106 -0.00021 0.00000 0.00114 0.00114 -0.02992 D32 3.10139 0.00003 0.00000 0.00711 0.00711 3.10850 D33 0.04654 0.00018 0.00000 -0.00660 -0.00660 0.03994 D34 -3.08543 -0.00006 0.00000 -0.01106 -0.01106 -3.09649 D35 -0.00972 -0.00009 0.00000 -0.00030 -0.00029 -0.01001 D36 3.12709 0.00004 0.00000 0.00383 0.00383 3.13092 D37 -0.00090 0.00003 0.00000 0.00091 0.00090 0.00001 D38 3.13196 0.00023 0.00000 0.00581 0.00581 3.13777 D39 -3.13302 -0.00021 0.00000 -0.00527 -0.00527 -3.13830 D40 -0.00017 -0.00001 0.00000 -0.00037 -0.00036 -0.00053 D41 -0.00188 0.00005 0.00000 0.00233 0.00233 0.00046 D42 3.13767 0.00009 0.00000 0.00274 0.00274 3.14041 D43 -3.13849 -0.00008 0.00000 -0.00196 -0.00196 -3.14045 D44 0.00106 -0.00003 0.00000 -0.00156 -0.00156 -0.00050 D45 -0.00335 0.00007 0.00000 0.00400 0.00400 0.00065 D46 -3.13172 -0.00025 0.00000 -0.00490 -0.00491 -3.13663 D47 3.12827 0.00032 0.00000 0.00862 0.00862 3.13689 D48 -0.00010 0.00000 0.00000 -0.00028 -0.00029 -0.00039 D49 0.03232 0.00017 0.00000 -0.00242 -0.00242 0.02990 D50 -3.10083 -0.00003 0.00000 -0.00719 -0.00718 -3.10801 D51 0.01242 0.00001 0.00000 -0.00308 -0.00308 0.00935 D52 -3.12720 -0.00003 0.00000 -0.00347 -0.00346 -3.13067 D53 -0.04177 -0.00028 0.00000 0.00087 0.00088 -0.04089 D54 3.08705 0.00003 0.00000 0.00950 0.00950 3.09655 Item Value Threshold Converged? Maximum Force 0.003560 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.045696 0.001800 NO RMS Displacement 0.010594 0.001200 NO Predicted change in Energy=-1.451063D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:24:23 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 20.245517 26.026140 -4.474768 2 16 0 20.956404 26.860000 -6.542277 3 16 0 19.622481 24.283987 -5.905273 4 16 0 18.229863 26.902991 -5.229854 5 6 0 22.512795 27.507503 -6.318712 6 6 0 17.467335 27.661899 -3.910955 7 6 0 20.108409 22.828252 -5.172718 8 6 0 23.106337 27.507238 -5.076428 9 16 0 22.301081 26.858957 -3.725838 10 16 0 19.565406 26.903286 -2.432054 11 6 0 18.060833 27.661300 -2.669125 12 6 0 20.703335 22.828252 -3.930982 13 16 0 20.968739 24.283845 -3.093157 14 1 0 19.937097 21.904446 -5.720580 15 1 0 21.022405 21.903999 -3.454557 16 1 0 17.592649 28.140762 -1.812361 17 1 0 16.506681 28.140883 -4.086305 18 1 0 24.102698 27.915590 -4.922985 19 1 0 23.019929 27.916696 -7.189569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.339931 0.000000 3 S 2.338722 2.970011 0.000000 4 S 2.324196 3.026273 3.042164 0.000000 5 C 3.276448 1.700469 4.349241 4.460331 0.000000 6 C 3.272903 4.443029 4.475741 1.702024 5.592656 7 C 3.276038 4.341633 1.700566 4.487282 5.384214 8 C 3.277184 2.681388 4.818048 4.916163 1.376794 9 S 2.340901 3.120975 4.307587 4.340371 2.681124 10 S 2.324783 4.339434 4.350545 3.100220 4.915108 11 C 3.272146 4.901808 4.931293 2.675993 5.758742 12 C 3.275941 4.810186 2.680528 4.940509 5.556148 13 S 2.338266 4.305015 3.117757 4.350499 4.814590 14 H 4.316890 5.125592 2.407345 5.304801 6.195662 15 H 4.316994 5.839548 3.691902 5.994989 6.467140 16 H 4.312510 5.943678 5.978868 3.690173 6.701944 17 H 4.312996 5.241420 5.281335 2.410277 6.438805 18 H 4.318421 3.692634 5.850280 5.967388 2.154619 19 H 4.317604 2.407016 5.136987 5.273785 1.087666 6 7 8 9 10 6 C 0.000000 7 C 5.650794 0.000000 8 C 5.760260 5.557855 0.000000 9 S 4.903477 4.811221 1.700823 0.000000 10 S 2.676667 4.940850 4.460456 3.026510 0.000000 11 C 1.376366 5.815402 5.592492 4.442984 1.701331 12 C 5.816893 1.376897 5.383249 4.340674 4.488604 13 S 4.933546 2.680204 4.346602 2.967595 3.044318 14 H 6.520946 1.087620 6.469180 5.840770 5.995078 15 H 6.782348 2.154463 6.194314 5.124471 5.306715 16 H 2.156180 6.770806 6.438653 5.241541 2.409800 17 H 1.087670 6.509745 6.703529 5.945447 3.691069 18 H 6.716890 6.472845 1.087673 2.407375 5.274136 19 H 6.453335 6.199750 2.154179 3.692287 5.966128 11 12 13 14 15 11 C 0.000000 12 C 5.650969 0.000000 13 S 4.476932 1.700336 0.000000 14 H 6.780348 2.154808 3.691772 0.000000 15 H 6.521835 1.087672 2.407729 2.512520 0.000000 16 H 1.087715 6.510582 5.283392 7.724134 7.304604 17 H 2.157264 6.772006 5.981057 7.302859 7.725903 18 H 6.453579 6.198447 5.134154 7.356782 6.912576 19 H 6.715079 6.471264 5.846843 6.914401 7.354790 16 17 18 19 16 H 0.000000 17 H 2.519950 0.000000 18 H 7.218547 7.645277 0.000000 19 H 7.643294 7.218234 2.511931 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4263100 0.4034228 0.3555623 Leave Link 202 at Wed Nov 1 15:24:23 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 2016.1673719430 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 15:24:23 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= 4.69D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:24:23 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:24:23 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= 0.012111 -0.002514 0.004534 Rot= 1.000000 0.000005 -0.000116 -0.000006 Ang= 0.01 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 = 0.3366 S= 0.2659 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= -3665.90812497977 Leave Link 401 at Wed Nov 1 15:24:25 2017, MaxMem= 16106127360 cpu: 31.8 elap: 2.0 (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= -3665.90922332731 DIIS: error= 7.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90922332731 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 5.70D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.397 Goal= None Shift= 0.000 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.32D-02 OVMax= 4.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-04 CP: 1.00D+00 E= -3665.90936408989 Delta-E= -0.000140762582 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90936408989 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-04 BMatP= 5.70D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.444D+00 0.556D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.439D+00 0.561D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.52D-04 MaxDP=9.43D-02 DE=-1.41D-04 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-04 CP: 9.94D-01 5.35D-01 E= -3665.90824143021 Delta-E= 0.001122659686 Rises=F Damp=F DIIS: error= 5.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90936408989 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 5.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-03 BMatP= 4.44D-04 IDIUse=3 WtCom= 1.20D-01 WtEn= 8.80D-01 Coeff-Com: 0.754D-01 0.757D+00 0.168D+00 Coeff-En: 0.000D+00 0.841D+00 0.159D+00 Coeff: 0.909D-02 0.831D+00 0.160D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=7.13D-02 DE= 1.12D-03 OVMax= 8.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.69D-05 CP: 9.99D-01 7.56D-01 3.28D-01 E= -3665.90934334258 Delta-E= -0.001101912372 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90936408989 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-04 BMatP= 4.44D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.160D-01 0.594D+00 0.609D-01 0.361D+00 Coeff-En: 0.000D+00 0.535D+00 0.000D+00 0.465D+00 Coeff: -0.158D-01 0.594D+00 0.602D-01 0.362D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=1.26D-02 DE=-1.10D-03 OVMax= 4.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.99D-01 9.63D-01 1.98D-01 2.83D-01 E= -3665.90944862320 Delta-E= -0.000105280618 Rises=F Damp=F DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90944862320 IErMin= 5 ErrMin= 9.31D-05 ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 4.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.263D+00 0.135D-01 0.208D+00 0.529D+00 Coeff: -0.135D-01 0.263D+00 0.135D-01 0.208D+00 0.529D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.41D-03 DE=-1.05D-04 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 9.42D-01 1.85D-01 4.02D-01 6.71D-01 E= -3665.90944990317 Delta-E= -0.000001279976 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90944990317 IErMin= 6 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.725D-01-0.181D-02 0.795D-01 0.390D+00 0.466D+00 Coeff: -0.601D-02 0.725D-01-0.181D-02 0.795D-01 0.390D+00 0.466D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.67D-06 MaxDP=1.20D-03 DE=-1.28D-06 OVMax= 4.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 1.00D+00 9.53D-01 1.78D-01 4.10D-01 9.19D-01 CP: 8.80D-01 E= -3665.90945047635 Delta-E= -0.000000573181 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90945047635 IErMin= 7 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03-0.794D-02-0.428D-02 0.482D-02 0.112D+00 0.241D+00 Coeff-Com: 0.655D+00 Coeff: -0.789D-03-0.794D-02-0.428D-02 0.482D-02 0.112D+00 0.241D+00 Coeff: 0.655D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=1.48D-03 DE=-5.73D-07 OVMax= 4.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 9.57D-01 1.66D-01 4.32D-01 1.02D+00 CP: 1.19D+00 1.44D+00 E= -3665.90945063448 Delta-E= -0.000000158126 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90945063448 IErMin= 8 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.262D-01-0.314D-02-0.198D-01-0.341D-01 0.342D-01 Coeff-Com: 0.432D+00 0.616D+00 Coeff: 0.114D-02-0.262D-01-0.314D-02-0.198D-01-0.341D-01 0.342D-01 Coeff: 0.432D+00 0.616D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=1.64D-03 DE=-1.58D-07 OVMax= 4.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 9.61D-01 1.53D-01 4.56D-01 1.12D+00 CP: 1.45D+00 2.11D+00 1.29D+00 E= -3665.90945075250 Delta-E= -0.000000118017 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90945075250 IErMin= 9 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.150D-01-0.140D-02-0.174D-01-0.821D-01-0.992D-01 Coeff-Com: -0.149D-01 0.466D+00 0.762D+00 Coeff: 0.134D-02-0.150D-01-0.140D-02-0.174D-01-0.821D-01-0.992D-01 Coeff: -0.149D-01 0.466D+00 0.762D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.15D-03 DE=-1.18D-07 OVMax= 5.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 9.67D-01 1.36D-01 4.82D-01 1.24D+00 CP: 1.78D+00 2.89D+00 2.33D+00 1.43D+00 E= -3665.90945087361 Delta-E= -0.000000121116 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90945087361 IErMin=10 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 6.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03 0.653D-02 0.366D-03-0.278D-02-0.625D-01-0.142D+00 Coeff-Com: -0.383D+00-0.547D-02 0.811D+00 0.778D+00 Coeff: 0.614D-03 0.653D-02 0.366D-03-0.278D-02-0.625D-01-0.142D+00 Coeff: -0.383D+00-0.547D-02 0.811D+00 0.778D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.91D-03 DE=-1.21D-07 OVMax= 6.97D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 9.76D-01 1.12D-01 5.16D-01 1.39D+00 CP: 2.22D+00 3.00D+00 3.00D+00 2.74D+00 1.38D+00 E= -3665.90945100018 Delta-E= -0.000000126570 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90945100018 IErMin=11 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-03 0.187D-01 0.160D-02 0.124D-01 0.235D-01-0.239D-01 Coeff-Com: -0.298D+00-0.389D+00-0.433D-01 0.596D+00 0.110D+01 Coeff: -0.702D-03 0.187D-01 0.160D-02 0.124D-01 0.235D-01-0.239D-01 Coeff: -0.298D+00-0.389D+00-0.433D-01 0.596D+00 0.110D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.51D-03 DE=-1.27D-07 OVMax= 8.30D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 9.87D-01 8.19D-02 5.58D-01 1.57D+00 CP: 2.74D+00 3.00D+00 3.00D+00 3.00D+00 2.58D+00 CP: 2.43D+00 E= -3665.90945109016 Delta-E= -0.000000089978 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90945109016 IErMin=12 ErrMin= 5.43D-06 ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.728D-02 0.328D-03 0.748D-02 0.307D-01 0.369D-01 Coeff-Com: -0.273D-01-0.180D+00-0.267D+00 0.496D-01 0.551D+00 0.791D+00 Coeff: -0.542D-03 0.728D-02 0.328D-03 0.748D-02 0.307D-01 0.369D-01 Coeff: -0.273D-01-0.180D+00-0.267D+00 0.496D-01 0.551D+00 0.791D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.28D-03 DE=-9.00D-08 OVMax= 2.66D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 9.91D-01 7.17D-02 5.70D-01 1.62D+00 CP: 2.92D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.97D+00 1.41D+00 E= -3665.90945110684 Delta-E= -0.000000016685 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90945110684 IErMin=12 ErrMin= 5.43D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.372D-02-0.119D-02 0.882D-03 0.182D-01 0.577D-01 Coeff-Com: 0.163D+00 0.561D-01-0.265D+00-0.335D+00-0.120D+00 0.830D+00 Coeff-Com: 0.600D+00 Coeff: -0.152D-03-0.372D-02-0.119D-02 0.882D-03 0.182D-01 0.577D-01 Coeff: 0.163D+00 0.561D-01-0.265D+00-0.335D+00-0.120D+00 0.830D+00 Coeff: 0.600D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.08D-03 DE=-1.67D-08 OVMax= 2.02D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 9.95D-01 6.30D-02 5.80D-01 1.67D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.80D+00 1.57D+00 E= -3665.90945111770 Delta-E= -0.000000010858 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90945111770 IErMin=14 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.574D-02-0.146D-02-0.192D-02 0.183D-02 0.324D-01 Coeff-Com: 0.143D+00 0.116D+00-0.111D+00-0.295D+00-0.326D+00 0.344D+00 Coeff-Com: 0.489D+00 0.615D+00 Coeff: 0.821D-04-0.574D-02-0.146D-02-0.192D-02 0.183D-02 0.324D-01 Coeff: 0.143D+00 0.116D+00-0.111D+00-0.295D+00-0.326D+00 0.344D+00 Coeff: 0.489D+00 0.615D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=6.43D-04 DE=-1.09D-08 OVMax= 1.20D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 9.98D-01 5.75D-02 5.86D-01 1.70D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.02D+00 2.15D+00 1.64D+00 E= -3665.90945112120 Delta-E= -0.000000003503 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90945112120 IErMin=15 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-04-0.142D-02-0.258D-03-0.918D-03-0.307D-02 0.187D-02 Coeff-Com: 0.241D-01 0.396D-01 0.100D-01-0.581D-01-0.110D+00-0.258D-01 Coeff-Com: 0.801D-01 0.256D+00 0.788D+00 Coeff: 0.580D-04-0.142D-02-0.258D-03-0.918D-03-0.307D-02 0.187D-02 Coeff: 0.241D-01 0.396D-01 0.100D-01-0.581D-01-0.110D+00-0.258D-01 Coeff: 0.801D-01 0.256D+00 0.788D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=1.24D-04 DE=-3.50D-09 OVMax= 4.07D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 9.98D-01 5.65D-02 5.87D-01 1.70D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.07D+00 2.37D+00 1.82D+00 1.18D+00 E= -3665.90945112192 Delta-E= -0.000000000716 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90945112192 IErMin=16 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.138D-02 0.460D-03 0.173D-03-0.284D-02-0.110D-01 Coeff-Com: -0.406D-01-0.165D-01 0.533D-01 0.732D-01 0.516D-01-0.151D+00 Coeff-Com: -0.138D+00-0.702D-01 0.509D+00 0.742D+00 Coeff: -0.163D-05 0.138D-02 0.460D-03 0.173D-03-0.284D-02-0.110D-01 Coeff: -0.406D-01-0.165D-01 0.533D-01 0.732D-01 0.516D-01-0.151D+00 Coeff: -0.138D+00-0.702D-01 0.509D+00 0.742D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=3.68D-05 DE=-7.16D-10 OVMax= 2.81D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 9.98D-01 5.63D-02 5.87D-01 1.71D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.09D+00 2.55D+00 1.89D+00 1.27D+00 CP: 2.10D+00 E= -3665.90945112238 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90945112238 IErMin=17 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04 0.145D-02 0.251D-03 0.742D-03 0.664D-03-0.539D-02 Coeff-Com: -0.305D-01-0.289D-01 0.176D-01 0.601D-01 0.825D-01-0.526D-01 Coeff-Com: -0.107D+00-0.164D+00-0.207D+00 0.287D+00 0.114D+01 Coeff: -0.396D-04 0.145D-02 0.251D-03 0.742D-03 0.664D-03-0.539D-02 Coeff: -0.305D-01-0.289D-01 0.176D-01 0.601D-01 0.825D-01-0.526D-01 Coeff: -0.107D+00-0.164D+00-0.207D+00 0.287D+00 0.114D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=6.26D-05 DE=-4.57D-10 OVMax= 3.79D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 9.98D-01 5.59D-02 5.88D-01 1.71D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.11D+00 2.76D+00 1.98D+00 1.41D+00 CP: 3.00D+00 2.13D+00 E= -3665.90945112302 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90945112302 IErMin=18 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.392D-03-0.480D-04 0.458D-03 0.199D-02 0.125D-02 Coeff-Com: -0.185D-02-0.135D-01-0.133D-01 0.788D-02 0.335D-01 0.344D-01 Coeff-Com: -0.954D-02-0.771D-01-0.373D+00-0.149D+00 0.744D+00 0.814D+00 Coeff: -0.278D-04 0.392D-03-0.480D-04 0.458D-03 0.199D-02 0.125D-02 Coeff: -0.185D-02-0.135D-01-0.133D-01 0.788D-02 0.335D-01 0.344D-01 Coeff: -0.954D-02-0.771D-01-0.373D+00-0.149D+00 0.744D+00 0.814D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=4.07D-05 DE=-6.40D-10 OVMax= 3.09D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 9.99D-01 5.56D-02 5.88D-01 1.72D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.12D+00 2.91D+00 2.04D+00 1.52D+00 CP: 3.00D+00 3.00D+00 2.77D+00 E= -3665.90945112339 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90945112339 IErMin=19 ErrMin= 7.63D-07 ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.888D-03-0.157D-03-0.365D-03 0.733D-03 0.435D-02 Coeff-Com: 0.215D-01 0.128D-01-0.196D-01-0.388D-01-0.412D-01 0.598D-01 Coeff-Com: 0.714D-01 0.776D-01-0.447D-01-0.280D+00-0.417D+00 0.423D+00 Coeff-Com: 0.117D+01 Coeff: 0.145D-04-0.888D-03-0.157D-03-0.365D-03 0.733D-03 0.435D-02 Coeff: 0.215D-01 0.128D-01-0.196D-01-0.388D-01-0.412D-01 0.598D-01 Coeff: 0.714D-01 0.776D-01-0.447D-01-0.280D+00-0.417D+00 0.423D+00 Coeff: 0.117D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=2.30D-05 DE=-3.70D-10 OVMax= 3.74D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 9.99D-01 5.56D-02 5.88D-01 1.72D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.13D+00 3.00D+00 2.08D+00 1.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.79D+00 E= -3665.90945112381 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112381 IErMin=20 ErrMin= 6.75D-07 ErrMax= 6.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.378D-04 0.133D-03-0.287D-03-0.231D-02-0.309D-02 Coeff-Com: -0.847D-02 0.481D-02 0.231D-01 0.102D-01-0.660D-02-0.588D-01 Coeff-Com: -0.318D-01 0.278D-01 0.317D+00 0.281D+00-0.325D+00-0.920D+00 Coeff-Com: -0.824D+00 0.252D+01 Coeff: 0.221D-04 0.378D-04 0.133D-03-0.287D-03-0.231D-02-0.309D-02 Coeff: -0.847D-02 0.481D-02 0.231D-01 0.102D-01-0.660D-02-0.588D-01 Coeff: -0.318D-01 0.278D-01 0.317D+00 0.281D+00-0.325D+00-0.920D+00 Coeff: -0.824D+00 0.252D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=3.96D-05 DE=-4.21D-10 OVMax= 6.50D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90945112451 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112451 IErMin=20 ErrMin= 5.09D-07 ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-06 0.447D-03 0.231D-03-0.135D-02-0.298D-02-0.143D-01 Coeff-Com: -0.603D-02 0.197D-01 0.222D-01 0.209D-01-0.501D-01-0.455D-01 Coeff-Com: -0.431D-01 0.263D-01 0.225D+00 0.411D+00-0.532D+00-0.143D+01 Coeff-Com: 0.473D+00 0.193D+01 Coeff: -0.773D-06 0.447D-03 0.231D-03-0.135D-02-0.298D-02-0.143D-01 Coeff: -0.603D-02 0.197D-01 0.222D-01 0.209D-01-0.501D-01-0.455D-01 Coeff: -0.431D-01 0.263D-01 0.225D+00 0.411D+00-0.532D+00-0.143D+01 Coeff: 0.473D+00 0.193D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=5.89D-05 DE=-7.02D-10 OVMax= 9.82D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 E= -3665.90945112510 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112510 IErMin=20 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03 0.351D-03-0.336D-03-0.212D-02-0.125D-01-0.931D-02 Coeff-Com: 0.977D-02 0.214D-01 0.274D-01-0.249D-01-0.358D-01-0.604D-01 Coeff-Com: -0.111D+00 0.779D-01 0.471D+00-0.797D-03-0.695D+00-0.785D+00 Coeff-Com: 0.134D+01 0.792D+00 Coeff: 0.516D-03 0.351D-03-0.336D-03-0.212D-02-0.125D-01-0.931D-02 Coeff: 0.977D-02 0.214D-01 0.274D-01-0.249D-01-0.358D-01-0.604D-01 Coeff: -0.111D+00 0.779D-01 0.471D+00-0.797D-03-0.695D+00-0.785D+00 Coeff: 0.134D+01 0.792D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.34D-07 MaxDP=3.26D-05 DE=-5.91D-10 OVMax= 5.41D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.55D+00 E= -3665.90945112534 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112534 IErMin=20 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-04 0.486D-03 0.727D-03 0.229D-02-0.182D-03-0.684D-02 Coeff-Com: -0.336D-02 0.407D-03 0.174D-01 0.936D-02-0.654D-02-0.759D-01 Coeff-Com: -0.900D-01 0.954D-02 0.317D+00 0.490D+00-0.789D+00-0.387D+00 Coeff-Com: 0.554D+00 0.959D+00 Coeff: -0.628D-04 0.486D-03 0.727D-03 0.229D-02-0.182D-03-0.684D-02 Coeff: -0.336D-02 0.407D-03 0.174D-01 0.936D-02-0.654D-02-0.759D-01 Coeff: -0.900D-01 0.954D-02 0.317D+00 0.490D+00-0.789D+00-0.387D+00 Coeff: 0.554D+00 0.959D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=2.28D-05 DE=-2.36D-10 OVMax= 3.76D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.93D+00 2.22D+00 E= -3665.90945112550 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 8.80D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112550 IErMin=20 ErrMin= 8.80D-08 ErrMax= 8.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 6.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03 0.402D-03 0.210D-02 0.305D-03-0.329D-02-0.329D-02 Coeff-Com: -0.403D-02 0.992D-02 0.112D-01 0.998D-02-0.963D-02-0.488D-01 Coeff-Com: -0.525D-01 0.978D-01 0.221D+00-0.307D-01-0.394D+00-0.756D-01 Coeff-Com: 0.247D+00 0.102D+01 Coeff: 0.324D-03 0.402D-03 0.210D-02 0.305D-03-0.329D-02-0.329D-02 Coeff: -0.403D-02 0.992D-02 0.112D-01 0.998D-02-0.963D-02-0.488D-01 Coeff: -0.525D-01 0.978D-01 0.221D+00-0.307D-01-0.394D+00-0.756D-01 Coeff: 0.247D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=1.01D-05 DE=-1.65D-10 OVMax= 1.67D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 2.09D+00 2.96D+00 1.69D+00 E= -3665.90945112542 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90945112550 IErMin=20 ErrMin= 6.62D-08 ErrMax= 6.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03 0.831D-03 0.716D-03 0.739D-03-0.110D-02-0.454D-02 Coeff-Com: -0.264D-02 0.320D-02 0.113D-01 0.405D-01 0.166D-01-0.550D-01 Coeff-Com: -0.993D-01-0.951D-01 0.400D+00-0.817D-01-0.308D+00-0.359D+00 Coeff-Com: 0.467D+00 0.106D+01 Coeff: 0.118D-03 0.831D-03 0.716D-03 0.739D-03-0.110D-02-0.454D-02 Coeff: -0.264D-02 0.320D-02 0.113D-01 0.405D-01 0.166D-01-0.550D-01 Coeff: -0.993D-01-0.951D-01 0.400D+00-0.817D-01-0.308D+00-0.359D+00 Coeff: 0.467D+00 0.106D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.43D-06 DE= 8.00D-11 OVMax= 1.07D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 2.19D+00 3.00D+00 2.72D+00 1.82D+00 E= -3665.90945112540 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90945112550 IErMin=20 ErrMin= 5.76D-08 ErrMax= 5.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03 0.176D-03 0.136D-02 0.519D-03-0.220D-02-0.357D-02 Coeff-Com: 0.388D-03 0.607D-02 0.206D-01 0.718D-02-0.243D-01-0.544D-01 Coeff-Com: -0.670D-01 0.262D+00-0.224D-01-0.232D+00-0.318D+00 0.162D+00 Coeff-Com: 0.749D+00 0.513D+00 Coeff: 0.134D-03 0.176D-03 0.136D-02 0.519D-03-0.220D-02-0.357D-02 Coeff: 0.388D-03 0.607D-02 0.206D-01 0.718D-02-0.243D-01-0.544D-01 Coeff: -0.670D-01 0.262D+00-0.224D-01-0.232D+00-0.318D+00 0.162D+00 Coeff: 0.749D+00 0.513D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=6.60D-06 DE= 2.46D-11 OVMax= 4.21D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 2.23D+00 3.00D+00 2.92D+00 2.60D+00 CP: 1.12D+00 E= -3665.90945112551 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112551 IErMin=20 ErrMin= 3.68D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03 0.349D-03-0.272D-03-0.166D-03-0.944D-03-0.865D-03 Coeff-Com: 0.106D-03 0.268D-02 0.791D-02 0.721D-02-0.207D-01-0.474D-01 Coeff-Com: 0.207D-02 0.926D-01 0.193D-01-0.568D-01-0.213D+00 0.277D-01 Coeff-Com: 0.285D+00 0.895D+00 Coeff: 0.129D-03 0.349D-03-0.272D-03-0.166D-03-0.944D-03-0.865D-03 Coeff: 0.106D-03 0.268D-02 0.791D-02 0.721D-02-0.207D-01-0.474D-01 Coeff: 0.207D-02 0.926D-01 0.193D-01-0.568D-01-0.213D+00 0.277D-01 Coeff: 0.285D+00 0.895D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=5.20D-06 DE=-1.07D-10 OVMax= 1.88D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 2.24D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.53D+00 7.45D-01 E= -3665.90945112548 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90945112551 IErMin=20 ErrMin= 3.02D-08 ErrMax= 3.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.380D-03 0.948D-03 0.128D-02-0.511D-03-0.243D-02 Coeff-Com: -0.646D-02-0.102D-02 0.554D-02 0.187D-01 0.286D-01-0.108D+00 Coeff-Com: 0.155D-01 0.100D+00 0.126D+00-0.109D+00-0.344D+00-0.971D-01 Coeff-Com: 0.325D+00 0.105D+01 Coeff: -0.359D-03-0.380D-03 0.948D-03 0.128D-02-0.511D-03-0.243D-02 Coeff: -0.646D-02-0.102D-02 0.554D-02 0.187D-01 0.286D-01-0.108D+00 Coeff: 0.155D-01 0.100D+00 0.126D+00-0.109D+00-0.344D+00-0.971D-01 Coeff: 0.325D+00 0.105D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=4.01D-06 DE= 2.82D-11 OVMax= 1.08D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 2.25D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.64D+00 9.60D-01 1.69D+00 E= -3665.90945112549 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90945112551 IErMin=20 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-04 0.492D-04 0.439D-03-0.567D-04-0.625D-03 0.722D-03 Coeff-Com: -0.256D-02-0.127D-01 0.142D-01 0.458D-01-0.288D-01-0.575D-01 Coeff-Com: 0.228D-01 0.771D-01 0.702D-01-0.141D+00-0.184D+00-0.322D+00 Coeff-Com: 0.591D+00 0.928D+00 Coeff: -0.898D-04 0.492D-04 0.439D-03-0.567D-04-0.625D-03 0.722D-03 Coeff: -0.256D-02-0.127D-01 0.142D-01 0.458D-01-0.288D-01-0.575D-01 Coeff: 0.228D-01 0.771D-01 0.702D-01-0.141D+00-0.184D+00-0.322D+00 Coeff: 0.591D+00 0.928D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.98D-06 DE=-1.64D-11 OVMax= 7.76D-07 Cycle 30 Pass 1 IDiag 1: RMSU= 2.77D-09 CP: 1.00D+00 2.25D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.79D+00 9.22D-01 2.21D+00 1.35D+00 E= -3665.90945112546 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90945112551 IErMin=20 ErrMin= 1.89D-08 ErrMax= 1.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-14 BMatP= 8.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-04 0.121D-03 0.192D-03 0.303D-03 0.218D-02-0.123D-02 Coeff-Com: -0.964D-02 0.341D-02 0.214D-01 0.938D-02-0.477D-01-0.599D-02 Coeff-Com: 0.335D-01 0.949D-01-0.200D-01-0.149D+00-0.417D+00 0.694D-01 Coeff-Com: 0.741D+00 0.675D+00 Coeff: -0.917D-04 0.121D-03 0.192D-03 0.303D-03 0.218D-02-0.123D-02 Coeff: -0.964D-02 0.341D-02 0.214D-01 0.938D-02-0.477D-01-0.599D-02 Coeff: 0.335D-01 0.949D-01-0.200D-01-0.149D+00-0.417D+00 0.694D-01 Coeff: 0.741D+00 0.675D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.55D-06 DE= 3.55D-11 OVMax= 7.18D-07 Cycle 31 Pass 1 IDiag 1: RMSU= 2.01D-09 CP: 1.00D+00 2.25D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.87D+00 9.47D-01 2.60D+00 1.76D+00 1.41D+00 E= -3665.90945112552 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90945112552 IErMin=20 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 4.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.307D-04 0.334D-03 0.159D-02 0.897D-03-0.178D-02 Coeff-Com: -0.635D-02-0.687D-02 0.284D-01-0.100D-01-0.196D-01-0.133D-01 Coeff-Com: 0.465D-01 0.444D-01-0.383D-01-0.191D+00-0.205D+00 0.213D+00 Coeff-Com: 0.599D+00 0.558D+00 Coeff: -0.166D-03 0.307D-04 0.334D-03 0.159D-02 0.897D-03-0.178D-02 Coeff: -0.635D-02-0.687D-02 0.284D-01-0.100D-01-0.196D-01-0.133D-01 Coeff: 0.465D-01 0.444D-01-0.383D-01-0.191D+00-0.205D+00 0.213D+00 Coeff: 0.599D+00 0.558D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=1.08D-06 DE=-5.73D-11 OVMax= 4.04D-07 Cycle 32 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 1.00D+00 2.25D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.93D+00 8.83D-01 2.83D+00 1.85D+00 1.94D+00 CP: 1.06D+00 E= -3665.90945112547 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90945112552 IErMin=19 ErrMin= 1.07D-08 ErrMax= 1.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-14 BMatP= 2.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.47D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.47D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.48D-15 Inversion failed. Reducing to 17 matrices. Coeff-Com: -0.382D-03 0.127D-02-0.261D-02-0.617D-02 0.203D-01 0.137D-02 Coeff-Com: -0.231D-01-0.348D-01 0.878D-02 0.852D-01 0.607D-01 0.372D-02 Coeff-Com: -0.243D+00-0.229D+00 0.787D-01 0.394D+00 0.885D+00 Coeff: -0.382D-03 0.127D-02-0.261D-02-0.617D-02 0.203D-01 0.137D-02 Coeff: -0.231D-01-0.348D-01 0.878D-02 0.852D-01 0.607D-01 0.372D-02 Coeff: -0.243D+00-0.229D+00 0.787D-01 0.394D+00 0.885D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.07D-06 DE= 4.27D-11 OVMax= 4.52D-07 Cycle 33 Pass 1 IDiag 1: RMSU= 1.09D-09 CP: 1.00D+00 2.26D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.01D+00 7.94D-01 3.00D+00 1.85D+00 2.59D+00 CP: 1.70D+00 1.62D+00 E= -3665.90945112548 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.23D-09 at cycle 33 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -3665.90945112552 IErMin=18 ErrMin= 3.23D-09 ErrMax= 3.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-15 BMatP= 1.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.53D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.64D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.73D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.206D-02 0.105D-02 0.804D-02-0.505D-02-0.163D-01-0.182D-01 Coeff-Com: 0.348D-01 0.581D-01 0.736D-01-0.713D-01-0.248D+00-0.165D+00 Coeff-Com: 0.608D-01 0.639D+00 0.651D+00 Coeff: -0.206D-02 0.105D-02 0.804D-02-0.505D-02-0.163D-01-0.182D-01 Coeff: 0.348D-01 0.581D-01 0.736D-01-0.713D-01-0.248D+00-0.165D+00 Coeff: 0.608D-01 0.639D+00 0.651D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=5.27D-07 DE=-7.28D-12 OVMax= 2.17D-07 SCF Done: E(UB3LYP) = -3665.90945113 A.U. after 33 cycles NFock= 33 Conv=0.22D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.3255 S= 0.2586 = 0.000000000000E+00 KE= 3.658222132617D+03 PE=-1.273019845015D+04 EE= 3.389899494466D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.3255, after 0.0062 Leave Link 502 at Wed Nov 1 15:27:53 2017, MaxMem= 16106127360 cpu: 3326.4 elap: 208.0 (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 15:27:54 2017, MaxMem= 16106127360 cpu: 5.1 elap: 0.3 (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 15:27:54 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 15:28:10 2017, MaxMem= 16106127360 cpu: 259.8 elap: 16.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 1.08890846D-01-3.49131281D-02-5.21404228D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.001611176 -0.000650306 -0.000689806 2 16 0.000348678 0.000371317 0.000295421 3 16 -0.000070286 -0.000216803 0.000480980 4 16 -0.000577840 0.000306227 0.000181487 5 6 -0.000653910 -0.000021853 -0.000430917 6 6 0.000421884 -0.000499881 -0.000558082 7 6 -0.000393250 0.000435391 -0.000382136 8 6 -0.000281102 -0.000195228 0.000981768 9 16 0.000035083 0.000442817 -0.000623186 10 16 -0.000249899 0.000106006 0.000216063 11 6 0.000116459 -0.000060852 0.000150308 12 6 -0.000087369 0.000273802 0.000457543 13 16 -0.000389203 -0.000204797 -0.000107731 14 1 -0.000007297 -0.000143857 -0.000021187 15 1 0.000050911 -0.000074063 0.000051790 16 1 -0.000045766 0.000013792 -0.000020359 17 1 0.000006379 0.000045411 0.000145399 18 1 0.000094406 0.000043925 -0.000026773 19 1 0.000070947 0.000028953 -0.000100584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611176 RMS 0.000393765 Leave Link 716 at Wed Nov 1 15:28:10 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (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 0.000620920 RMS 0.000219498 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 = .21950D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.73D-04 DEPred=-1.45D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 5.0454D-01 1.4315D-01 Trust test= 1.19D+00 RLast= 4.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01439 0.01580 0.01755 0.01984 0.01993 Eigenvalues --- 0.02022 0.02047 0.02062 0.02091 0.02214 Eigenvalues --- 0.02215 0.02217 0.05519 0.06512 0.06628 Eigenvalues --- 0.08209 0.09038 0.09338 0.10627 0.10661 Eigenvalues --- 0.10772 0.11010 0.12956 0.13619 0.14026 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16141 0.16462 0.22334 0.22339 0.22373 Eigenvalues --- 0.22980 0.33212 0.34408 0.34564 0.34581 Eigenvalues --- 0.34662 0.34672 0.34705 0.34738 0.34874 Eigenvalues --- 0.35272 0.35501 0.39774 0.47066 0.47143 Eigenvalues --- 0.48536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.74615830D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.73D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3883484069D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.65D-04 Info= 0 Equed=N FErr= 3.53D-15 BErr= 3.33D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.66827 -0.66827 Iteration 1 RMS(Cart)= 0.01078678 RMS(Int)= 0.00002947 Iteration 2 RMS(Cart)= 0.00005280 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 ITry= 1 IFail=0 DXMaxC= 4.12D-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 4.42183 -0.00007 -0.00043 -0.00050 -0.00093 4.42089 R2 4.41954 -0.00015 -0.00082 -0.00113 -0.00195 4.41760 R3 4.39209 0.00026 0.00467 -0.00048 0.00419 4.39628 R4 4.42366 -0.00014 -0.00021 -0.00159 -0.00180 4.42186 R5 4.39320 0.00020 0.00154 0.00133 0.00287 4.39607 R6 4.41868 -0.00009 -0.00007 -0.00096 -0.00103 4.41765 R7 3.21342 -0.00045 -0.00389 0.00142 -0.00247 3.21095 R8 3.21360 -0.00038 -0.00441 0.00205 -0.00236 3.21124 R9 3.21636 -0.00052 -0.00461 0.00170 -0.00291 3.21345 R10 2.60176 0.00042 -0.00017 0.00117 0.00100 2.60277 R11 2.05539 0.00012 -0.00500 0.00431 -0.00069 2.05470 R12 2.60095 0.00005 -0.00107 0.00093 -0.00013 2.60082 R13 2.05540 -0.00001 0.00573 -0.00446 0.00127 2.05667 R14 2.60196 0.00028 -0.00062 0.00114 0.00052 2.60248 R15 2.05530 0.00013 -0.00600 0.00512 -0.00088 2.05443 R16 3.21409 -0.00062 -0.00688 0.00313 -0.00376 3.21033 R17 2.05540 0.00010 -0.00402 0.00347 -0.00056 2.05485 R18 3.21505 -0.00025 -0.00062 -0.00036 -0.00098 3.21407 R19 2.05548 0.00001 0.00370 -0.00283 0.00087 2.05636 R20 3.21317 -0.00029 -0.00360 0.00176 -0.00184 3.21133 R21 2.05540 0.00010 -0.00426 0.00365 -0.00061 2.05480 A1 1.37550 0.00052 0.00266 0.00159 0.00424 1.37974 A2 1.41211 -0.00010 -0.00059 -0.00035 -0.00094 1.41117 A3 1.45970 -0.00011 -0.00032 -0.00010 -0.00043 1.45926 A4 2.39028 -0.00019 -0.00081 -0.00079 -0.00160 2.38868 A5 2.33733 0.00062 0.00370 0.00226 0.00596 2.34329 A6 1.42153 -0.00030 -0.00166 -0.00103 -0.00270 1.41883 A7 2.33871 0.00060 0.00351 0.00212 0.00563 2.34434 A8 2.40472 -0.00046 -0.00244 -0.00168 -0.00413 2.40059 A9 1.45932 -0.00006 0.00001 -0.00011 -0.00011 1.45921 A10 2.39096 -0.00020 -0.00122 -0.00064 -0.00187 2.38909 A11 1.45998 0.00004 0.00043 -0.00047 -0.00005 1.45993 A12 2.40582 -0.00048 -0.00277 -0.00180 -0.00458 2.40125 A13 1.41167 -0.00010 -0.00092 -0.00006 -0.00098 1.41069 A14 1.37398 0.00055 0.00297 0.00183 0.00479 1.37877 A15 1.42270 -0.00032 -0.00231 -0.00075 -0.00307 1.41963 A16 1.87297 0.00011 -0.00115 0.00146 0.00032 1.87328 A17 1.87346 0.00011 -0.00038 0.00102 0.00063 1.87409 A18 1.88074 -0.00019 -0.00155 0.00021 -0.00134 1.87940 A19 2.10963 -0.00012 0.00116 -0.00159 -0.00043 2.10920 A20 2.05414 0.00007 -0.00160 0.00164 0.00003 2.05417 A21 2.11941 0.00006 0.00046 -0.00006 0.00040 2.11981 A22 2.10108 0.00028 0.00136 0.00050 0.00186 2.10294 A23 2.05683 0.00002 -0.00090 0.00112 0.00023 2.05706 A24 2.12528 -0.00030 -0.00046 -0.00163 -0.00209 2.12319 A25 2.10825 -0.00007 0.00069 -0.00089 -0.00021 2.10804 A26 2.05454 0.00009 -0.00080 0.00124 0.00044 2.05498 A27 2.12038 -0.00002 0.00013 -0.00037 -0.00023 2.12015 A28 2.10885 -0.00001 0.00036 -0.00031 0.00005 2.10890 A29 2.12015 -0.00004 0.00174 -0.00165 0.00008 2.12023 A30 2.05418 0.00005 -0.00208 0.00194 -0.00014 2.05405 A31 1.87265 0.00012 0.00003 0.00067 0.00070 1.87335 A32 1.88009 -0.00014 -0.00219 0.00121 -0.00098 1.87910 A33 2.10279 0.00001 0.00197 -0.00143 0.00054 2.10333 A34 2.12338 -0.00006 -0.00122 0.00049 -0.00073 2.12264 A35 2.05701 0.00005 -0.00074 0.00094 0.00019 2.05721 A36 2.10809 -0.00004 0.00081 -0.00086 -0.00006 2.10803 A37 2.11973 0.00004 0.00101 -0.00051 0.00049 2.12021 A38 2.05536 0.00000 -0.00177 0.00135 -0.00043 2.05492 A39 1.87386 0.00005 -0.00090 0.00110 0.00019 1.87405 D1 -2.36135 -0.00037 -0.00424 -0.00413 -0.00838 -2.36973 D2 2.47321 -0.00001 -0.00228 -0.00291 -0.00519 2.46802 D3 0.03446 0.00013 -0.00129 -0.00239 -0.00368 0.03077 D4 1.24446 -0.00005 -0.00269 -0.00219 -0.00488 1.23958 D5 -1.14591 -0.00024 -0.00342 -0.00383 -0.00724 -1.15316 D6 2.34803 0.00034 0.00644 0.00458 0.01104 2.35906 D7 -2.49791 0.00022 0.00581 0.00421 0.01001 -2.48789 D8 1.13280 0.00026 0.00600 0.00419 0.01019 1.14299 D9 -1.26572 0.00017 0.00579 0.00312 0.00892 -1.25680 D10 -0.04644 -0.00017 0.00343 0.00269 0.00611 -0.04033 D11 -2.42662 0.00021 0.00006 -0.00077 -0.00071 -2.42733 D12 2.46133 -0.00037 -0.00295 -0.00257 -0.00552 2.45581 D13 -1.19869 0.00003 -0.00047 -0.00099 -0.00147 -1.20016 D14 0.01129 0.00003 -0.00076 -0.00131 -0.00207 0.00922 D15 1.23079 -0.00016 -0.00245 -0.00212 -0.00457 1.22622 D16 -0.03445 -0.00013 0.00149 0.00220 0.00369 -0.03076 D17 1.14745 0.00022 0.00327 0.00335 0.00661 1.15407 D18 -1.24478 0.00005 0.00215 0.00253 0.00468 -1.24010 D19 -2.47264 -0.00000 0.00191 0.00299 0.00490 -2.46774 D20 2.36043 0.00038 0.00453 0.00400 0.00854 2.36897 D21 1.19991 -0.00004 0.00142 -0.00018 0.00124 1.20115 D22 -1.22933 0.00015 0.00223 0.00184 0.00406 -1.22527 D23 -0.01111 -0.00004 0.00141 0.00052 0.00192 -0.00919 D24 2.42770 -0.00023 0.00026 0.00003 0.00029 2.42798 D25 -2.46191 0.00039 0.00371 0.00201 0.00572 -2.45620 D26 -1.13550 -0.00023 -0.00441 -0.00498 -0.00939 -1.14489 D27 0.04671 0.00015 -0.00238 -0.00391 -0.00629 0.04042 D28 1.26356 -0.00015 -0.00354 -0.00473 -0.00827 1.25528 D29 -2.34983 -0.00032 -0.00507 -0.00556 -0.01065 -2.36047 D30 2.49658 -0.00020 -0.00419 -0.00541 -0.00958 2.48699 D31 -0.02992 -0.00011 0.00076 0.00241 0.00317 -0.02675 D32 3.10850 -0.00007 0.00475 -0.00276 0.00199 3.11049 D33 0.03994 0.00016 -0.00441 -0.00066 -0.00507 0.03486 D34 -3.09649 0.00007 -0.00739 0.00274 -0.00465 -3.10115 D35 -0.01001 -0.00002 -0.00020 0.00219 0.00200 -0.00801 D36 3.13092 -0.00002 0.00256 -0.00131 0.00125 3.13217 D37 0.00001 -0.00000 0.00060 -0.00056 0.00005 0.00005 D38 3.13777 0.00005 0.00389 -0.00468 -0.00079 3.13698 D39 -3.13830 -0.00004 -0.00352 0.00480 0.00127 -3.13702 D40 -0.00053 0.00001 -0.00024 0.00068 0.00044 -0.00009 D41 0.00046 -0.00001 0.00156 -0.00194 -0.00038 0.00008 D42 3.14041 0.00001 0.00183 -0.00220 -0.00037 3.14004 D43 -3.14045 -0.00001 -0.00131 0.00170 0.00039 -3.14006 D44 -0.00050 0.00001 -0.00104 0.00144 0.00040 -0.00010 D45 0.00065 -0.00002 0.00267 -0.00309 -0.00042 0.00023 D46 -3.13663 -0.00007 -0.00328 0.00471 0.00143 -3.13520 D47 3.13689 0.00006 0.00576 -0.00662 -0.00086 3.13603 D48 -0.00039 0.00002 -0.00019 0.00118 0.00099 0.00060 D49 0.02990 0.00011 -0.00162 -0.00161 -0.00323 0.02667 D50 -3.10801 0.00007 -0.00480 0.00237 -0.00242 -3.11043 D51 0.00935 0.00004 -0.00206 0.00061 -0.00144 0.00790 D52 -3.13067 0.00001 -0.00232 0.00086 -0.00145 -3.13212 D53 -0.04089 -0.00012 0.00059 0.00510 0.00569 -0.03520 D54 3.09655 -0.00008 0.00635 -0.00242 0.00392 3.10046 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.041247 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-2.878351D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:28:10 2017, MaxMem= 16106127360 cpu: 0.5 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 20.255675 26.023584 -4.479596 2 16 0 20.963844 26.862897 -6.545272 3 16 0 19.625813 24.281873 -5.905962 4 16 0 18.236950 26.899281 -5.234651 5 6 0 22.514392 27.520263 -6.319859 6 6 0 17.474530 27.652285 -3.914292 7 6 0 20.095694 22.825573 -5.166988 8 6 0 23.107746 27.519976 -5.076898 9 16 0 22.307673 26.862189 -3.730332 10 16 0 19.574163 26.899232 -2.434979 11 6 0 18.067701 27.652208 -2.672383 12 6 0 20.690136 22.825331 -3.924714 13 16 0 20.970710 24.281347 -3.094579 14 1 0 19.915526 21.901275 -5.710238 15 1 0 21.000578 21.900748 -3.443982 16 1 0 17.596958 28.129619 -1.815291 17 1 0 16.511871 28.129598 -4.087342 18 1 0 24.101173 27.934033 -4.921820 19 1 0 23.018862 27.934714 -7.189322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.339437 0.000000 3 S 2.337692 2.976698 0.000000 4 S 2.326414 3.025723 3.038162 0.000000 5 C 3.275427 1.699159 4.359171 4.456434 0.000000 6 C 3.272155 4.440777 4.467040 1.700484 5.586089 7 C 3.274962 4.353543 1.699317 4.478237 5.405491 8 C 3.275708 2.680334 4.826646 4.912718 1.377324 9 S 2.339947 3.119257 4.310890 4.339946 2.679822 10 S 2.326301 4.339013 4.347523 3.102628 4.911509 11 C 3.271951 4.899992 4.923709 2.675960 5.752787 12 C 3.274977 4.821222 2.679485 4.932659 5.577367 13 S 2.337721 4.309493 3.116509 4.348210 4.824517 14 H 4.315509 5.139450 2.406136 5.293758 6.220834 15 H 4.315688 5.851690 3.690675 5.985773 6.491630 16 H 4.313083 5.942493 5.971181 3.689898 6.696537 17 H 4.313377 5.240802 5.273424 2.409542 6.433170 18 H 4.316623 3.691310 5.859664 5.963027 2.154900 19 H 4.316275 2.405555 5.148111 5.268732 1.087302 6 7 8 9 10 6 C 0.000000 7 C 5.633551 0.000000 8 C 5.753458 5.578350 0.000000 9 S 4.900751 4.821939 1.698835 0.000000 10 S 2.676549 4.932602 4.455476 3.025126 0.000000 11 C 1.376296 5.799329 5.585806 4.440805 1.700812 12 C 5.799975 1.377173 5.404817 4.353209 4.478992 13 S 4.925285 2.679517 4.357203 2.975297 3.039529 14 H 6.500616 1.087156 6.493164 5.852612 5.985268 15 H 6.762721 2.154731 6.219509 5.138715 5.295054 16 H 2.156071 6.753552 6.432615 5.240668 2.409815 17 H 1.088341 6.491694 6.697493 5.943492 3.690763 18 H 6.708718 6.496179 1.087378 2.405231 5.267733 19 H 6.445557 6.223991 2.154587 3.690625 5.961707 11 12 13 14 15 11 C 0.000000 12 C 5.634202 0.000000 13 S 4.468603 1.699362 0.000000 14 H 6.761380 2.154529 3.690506 0.000000 15 H 6.502033 1.087351 2.406290 2.512619 0.000000 16 H 1.088176 6.492526 5.275223 7.703159 7.282590 17 H 2.156529 6.754227 5.972927 7.280842 7.704608 18 H 6.445323 6.223201 5.145942 7.384810 6.942494 19 H 6.707947 6.495108 5.857383 6.944118 7.383074 16 17 18 19 16 H 0.000000 17 H 2.517863 0.000000 18 H 7.210659 7.637546 0.000000 19 H 7.636442 7.211185 2.512561 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4246368 0.4050161 0.3556025 Leave Link 202 at Wed Nov 1 15:28:10 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 2016.2900694559 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 15:28:10 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= 4.70D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:28:11 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:28:11 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= 0.010441 -0.003336 -0.004149 Rot= 1.000000 -0.000003 -0.000003 -0.000021 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 = 0.3252 S= 0.2584 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= -3665.90832668503 Leave Link 401 at Wed Nov 1 15:28:13 2017, MaxMem= 16106127360 cpu: 31.6 elap: 2.0 (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= -3665.90927905069 DIIS: error= 8.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90927905069 IErMin= 1 ErrMin= 8.90D-04 ErrMax= 8.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-04 BMatP= 5.13D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.397 Goal= None Shift= 0.000 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=2.65D-02 OVMax= 4.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 1.00D+00 E= -3665.90948192409 Delta-E= -0.000202873403 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90948192409 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 5.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.130D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D-01 0.987D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.34D-02 DE=-2.03D-04 OVMax= 4.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.99D-01 8.81D-01 E= -3665.90935736648 Delta-E= 0.000124557613 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90948192409 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-04 BMatP= 2.81D-05 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.245D-01 0.888D+00 0.137D+00 Coeff-En: 0.000D+00 0.896D+00 0.104D+00 Coeff: -0.475D-02 0.894D+00 0.110D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=2.66D-02 DE= 1.25D-04 OVMax= 2.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.19D-05 CP: 1.00D+00 9.77D-01 2.13D-01 E= -3665.90948114315 Delta-E= -0.000123776666 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90948192409 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.291D-01 0.614D+00 0.921D-01 0.323D+00 Coeff-En: 0.000D+00 0.527D+00 0.120D-01 0.461D+00 Coeff: -0.121D-01 0.564D+00 0.453D-01 0.403D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=1.52D-02 DE=-1.24D-04 OVMax= 3.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 1.04D+00 3.94D-01 -1.09D-01 E= -3665.90947116146 Delta-E= 0.000009981691 Rises=F Damp=F DIIS: error= 7.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -3665.90948192409 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 7.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 2.81D-05 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.104D-01 0.161D+00-0.155D+00 0.515D+00 0.489D+00 Coeff-En: 0.000D+00 0.343D+00 0.000D+00 0.419D+00 0.238D+00 Coeff: -0.279D-02 0.294D+00-0.417D-01 0.445D+00 0.306D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=1.80D-02 DE= 9.98D-06 OVMax= 2.01D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 1.07D+00 -4.09D-02 7.13D-01 8.00D-01 E= -3665.90948710022 Delta-E= -0.000015938767 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90948710022 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.149D-02-0.170D-01 0.147D+00-0.331D-01 0.645D-01 0.840D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.112D+00 0.281D+00 0.607D+00 Coeff: -0.519D-03-0.591D-02 0.511D-01 0.616D-01 0.206D+00 0.688D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=5.78D-03 DE=-1.59D-05 OVMax= 1.60D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 1.03D+00 1.87D-01 6.53D-01 8.88D-01 CP: 1.90D+00 E= -3665.90949115945 Delta-E= -0.000004059232 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90949115945 IErMin= 7 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.150D-02-0.518D-01-0.750D-01 0.594D-01 0.152D+00 0.274D+00 Coeff-Com: 0.640D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.320D+00 Coeff-En: 0.680D+00 Coeff: 0.150D-02-0.517D-01-0.749D-01 0.593D-01 0.151D+00 0.274D+00 Coeff: 0.640D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.91D-03 DE=-4.06D-06 OVMax= 5.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.05D+00 6.82D-02 7.83D-01 1.15D+00 CP: 2.24D+00 1.51D+00 E= -3665.90949302642 Delta-E= -0.000001866965 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90949302642 IErMin= 8 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 9.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.266D-01-0.849D-01 0.355D-01 0.460D-01-0.132D+00 Coeff-Com: 0.310D+00 0.850D+00 Coeff: 0.166D-02-0.266D-01-0.849D-01 0.355D-01 0.460D-01-0.132D+00 Coeff: 0.310D+00 0.850D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.46D-03 DE=-1.87D-06 OVMax= 6.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.06D+00 2.75D-02 9.08D-01 1.34D+00 CP: 2.94D+00 2.54D+00 1.47D+00 E= -3665.90949319344 Delta-E= -0.000000167021 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90949319344 IErMin= 9 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03 0.139D-01-0.211D-01-0.188D-01-0.865D-01-0.349D+00 Coeff-Com: -0.228D+00 0.954D+00 0.734D+00 Coeff: 0.699D-03 0.139D-01-0.211D-01-0.188D-01-0.865D-01-0.349D+00 Coeff: -0.228D+00 0.954D+00 0.734D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=3.27D-03 DE=-1.67D-07 OVMax= 8.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.34D-06 CP: 1.00D+00 1.06D+00 -3.01D-02 1.08D+00 1.59D+00 CP: 3.00D+00 3.00D+00 2.81D+00 1.29D+00 E= -3665.90949338134 Delta-E= -0.000000187903 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90949338134 IErMin=10 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 6.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-03 0.333D-01 0.604D-01-0.514D-01-0.114D+00-0.141D+00 Coeff-Com: -0.466D+00 0.318D-01 0.548D+00 0.110D+01 Coeff: -0.802D-03 0.333D-01 0.604D-01-0.514D-01-0.114D+00-0.141D+00 Coeff: -0.466D+00 0.318D-01 0.548D+00 0.110D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=4.12D-03 DE=-1.88D-07 OVMax= 1.00D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 1.07D+00 -1.08D-01 1.29D+00 1.90D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.67D+00 2.46D+00 E= -3665.90949353350 Delta-E= -0.000000152155 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90949353350 IErMin=11 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-03 0.146D-01 0.448D-01-0.245D-01-0.336D-01 0.627D-01 Coeff-Com: -0.180D+00-0.335D+00 0.365D-01 0.627D+00 0.787D+00 Coeff: -0.745D-03 0.146D-01 0.448D-01-0.245D-01-0.336D-01 0.627D-01 Coeff: -0.180D+00-0.335D+00 0.365D-01 0.627D+00 0.787D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.82D-06 MaxDP=1.92D-03 DE=-1.52D-07 OVMax= 4.21D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.08D+00 -1.44D-01 1.38D+00 2.03D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.55D+00 E= -3665.90949357533 Delta-E= -0.000000041835 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90949357533 IErMin=12 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-04-0.166D-01-0.128D-01 0.211D-01 0.578D-01 0.165D+00 Coeff-Com: 0.233D+00-0.231D+00-0.383D+00-0.481D+00 0.511D+00 0.114D+01 Coeff: 0.589D-04-0.166D-01-0.128D-01 0.211D-01 0.578D-01 0.165D+00 Coeff: 0.233D+00-0.231D+00-0.383D+00-0.481D+00 0.511D+00 0.114D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.00D-03 DE=-4.18D-08 OVMax= 3.87D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.08D+00 -1.82D-01 1.47D+00 2.15D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.14D+00 3.00D+00 E= -3665.90949360125 Delta-E= -0.000000025912 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90949360125 IErMin=13 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.113D-01-0.163D-01 0.162D-01 0.323D-01 0.684D-01 Coeff-Com: 0.156D+00-0.326D-01-0.192D+00-0.420D+00 0.561D-01 0.569D+00 Coeff-Com: 0.774D+00 Coeff: 0.173D-03-0.113D-01-0.163D-01 0.162D-01 0.323D-01 0.684D-01 Coeff: 0.156D+00-0.326D-01-0.192D+00-0.420D+00 0.561D-01 0.569D+00 Coeff: 0.774D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=8.32D-04 DE=-2.59D-08 OVMax= 1.67D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.09D+00 -1.99D-01 1.51D+00 2.20D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.37D+00 3.00D+00 1.61D+00 E= -3665.90949360720 Delta-E= -0.000000005955 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90949360720 IErMin=14 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 5.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04-0.396D-04-0.194D-02-0.418D-03-0.433D-02-0.136D-01 Coeff-Com: 0.199D-02 0.596D-01 0.271D-01-0.775D-01-0.126D+00-0.511D-01 Coeff-Com: 0.401D+00 0.784D+00 Coeff: 0.424D-04-0.396D-04-0.194D-02-0.418D-03-0.433D-02-0.136D-01 Coeff: 0.199D-02 0.596D-01 0.271D-01-0.775D-01-0.126D+00-0.511D-01 Coeff: 0.401D+00 0.784D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.76D-04 DE=-5.96D-09 OVMax= 7.58D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.09D+00 -2.05D-01 1.52D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.45D+00 3.00D+00 1.84D+00 1.46D+00 E= -3665.90949360868 Delta-E= -0.000000001475 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90949360868 IErMin=15 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-04 0.566D-02 0.737D-02-0.904D-02-0.198D-01-0.420D-01 Coeff-Com: -0.754D-01 0.683D-01 0.117D+00 0.133D+00-0.133D+00-0.309D+00 Coeff-Com: -0.432D-01 0.632D+00 0.667D+00 Coeff: -0.637D-04 0.566D-02 0.737D-02-0.904D-02-0.198D-01-0.420D-01 Coeff: -0.754D-01 0.683D-01 0.117D+00 0.133D+00-0.133D+00-0.309D+00 Coeff: -0.432D-01 0.632D+00 0.667D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=1.10D-04 DE=-1.48D-09 OVMax= 4.59D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.09D+00 -2.07D-01 1.52D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.47D+00 3.00D+00 1.94D+00 1.77D+00 1.87D+00 E= -3665.90949360970 Delta-E= -0.000000001021 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90949360970 IErMin=16 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-04 0.494D-02 0.697D-02-0.724D-02-0.149D-01-0.305D-01 Coeff-Com: -0.656D-01 0.365D-01 0.909D-01 0.142D+00-0.697D-01-0.247D+00 Coeff-Com: -0.185D+00 0.254D+00 0.557D+00 0.528D+00 Coeff: -0.770D-04 0.494D-02 0.697D-02-0.724D-02-0.149D-01-0.305D-01 Coeff: -0.656D-01 0.365D-01 0.909D-01 0.142D+00-0.697D-01-0.247D+00 Coeff: -0.185D+00 0.254D+00 0.557D+00 0.528D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=4.99D-05 DE=-1.02D-09 OVMax= 2.67D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.09D+00 -2.08D-01 1.52D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.48D+00 3.00D+00 1.99D+00 1.95D+00 2.67D+00 CP: 1.37D+00 E= -3665.90949361016 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 9.36D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90949361016 IErMin=17 ErrMin= 9.36D-07 ErrMax= 9.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04-0.294D-03-0.394D-03 0.202D-02 0.425D-02 0.794D-02 Coeff-Com: 0.413D-02-0.287D-01-0.182D-01 0.211D-01 0.523D-01 0.372D-01 Coeff-Com: -0.150D+00-0.330D+00-0.657D-01 0.489D+00 0.975D+00 Coeff: -0.244D-04-0.294D-03-0.394D-03 0.202D-02 0.425D-02 0.794D-02 Coeff: 0.413D-02-0.287D-01-0.182D-01 0.211D-01 0.523D-01 0.372D-01 Coeff: -0.150D+00-0.330D+00-0.657D-01 0.489D+00 0.975D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=7.98D-05 DE=-4.65D-10 OVMax= 4.46D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 1.09D+00 -2.10D-01 1.52D+00 2.24D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.49D+00 3.00D+00 2.06D+00 2.21D+00 3.00D+00 CP: 2.50D+00 2.21D+00 E= -3665.90949361077 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90949361077 IErMin=18 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.164D-02-0.252D-02 0.337D-02 0.684D-02 0.118D-01 Coeff-Com: 0.210D-01-0.251D-01-0.353D-01-0.315D-01 0.476D-01 0.938D-01 Coeff-Com: -0.189D-01-0.238D+00-0.191D+00 0.104D+00 0.506D+00 0.750D+00 Coeff: 0.105D-04-0.164D-02-0.252D-02 0.337D-02 0.684D-02 0.118D-01 Coeff: 0.210D-01-0.251D-01-0.353D-01-0.315D-01 0.476D-01 0.938D-01 Coeff: -0.189D-01-0.238D+00-0.191D+00 0.104D+00 0.506D+00 0.750D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.49D-05 DE=-6.13D-10 OVMax= 2.38D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 1.00D+00 1.09D+00 -2.10D-01 1.53D+00 2.24D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.50D+00 3.00D+00 2.08D+00 2.30D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.72D+00 E= -3665.90949361110 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 8.26D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90949361110 IErMin=19 ErrMin= 8.26D-07 ErrMax= 8.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.811D-03-0.148D-02 0.105D-02 0.207D-02 0.245D-02 Coeff-Com: 0.110D-01-0.107D-02-0.114D-01-0.300D-01 0.234D-02 0.357D-01 Coeff-Com: 0.686D-01 0.470D-01-0.647D-01-0.196D+00-0.242D+00 0.340D+00 Coeff-Com: 0.104D+01 Coeff: 0.232D-04-0.811D-03-0.148D-02 0.105D-02 0.207D-02 0.245D-02 Coeff: 0.110D-01-0.107D-02-0.114D-01-0.300D-01 0.234D-02 0.357D-01 Coeff: 0.686D-01 0.470D-01-0.647D-01-0.196D+00-0.242D+00 0.340D+00 Coeff: 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=1.66D-05 DE=-3.29D-10 OVMax= 2.86D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.09D+00 -2.10D-01 1.53D+00 2.24D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.50D+00 3.00D+00 2.10D+00 2.39D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 3.00D+00 E= -3665.90949361148 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361148 IErMin=20 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-05 0.116D-02 0.145D-02-0.263D-02-0.562D-02-0.104D-01 Coeff-Com: -0.135D-01 0.232D-01 0.305D-01 0.164D-01-0.455D-01-0.802D-01 Coeff-Com: 0.463D-01 0.244D+00 0.162D+00-0.163D+00-0.602D+00-0.796D+00 Coeff-Com: 0.322D+00 0.187D+01 Coeff: 0.515D-05 0.116D-02 0.145D-02-0.263D-02-0.562D-02-0.104D-01 Coeff: -0.135D-01 0.232D-01 0.305D-01 0.164D-01-0.455D-01-0.802D-01 Coeff: 0.463D-01 0.244D+00 0.162D+00-0.163D+00-0.602D+00-0.796D+00 Coeff: 0.322D+00 0.187D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=3.77D-05 DE=-3.75D-10 OVMax= 6.43D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90949361218 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361218 IErMin=20 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02 0.242D-02-0.297D-02-0.587D-02-0.846D-02-0.179D-01 Coeff-Com: 0.160D-01 0.341D-01 0.418D-01-0.328D-01-0.958D-01-0.586D-01 Coeff-Com: 0.638D-01 0.165D+00 0.178D+00-0.261D-01-0.116D+01-0.147D+01 Coeff-Com: 0.162D+01 0.175D+01 Coeff: 0.141D-02 0.242D-02-0.297D-02-0.587D-02-0.846D-02-0.179D-01 Coeff: 0.160D-01 0.341D-01 0.418D-01-0.328D-01-0.958D-01-0.586D-01 Coeff: 0.638D-01 0.165D+00 0.178D+00-0.261D-01-0.116D+01-0.147D+01 Coeff: 0.162D+01 0.175D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=7.65D-05 DE=-6.97D-10 OVMax= 1.28D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 E= -3665.90949361333 Delta-E= -0.000000001159 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361333 IErMin=20 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-03 0.683D-03 0.181D-02 0.528D-02 0.385D-02-0.118D-01 Coeff-Com: -0.125D-01-0.508D-02 0.223D-01 0.356D-01-0.257D-01-0.115D+00 Coeff-Com: -0.771D-01 0.734D-01 0.294D+00 0.508D+00-0.680D-01-0.119D+01 Coeff-Com: -0.993D-01 0.166D+01 Coeff: -0.460D-03 0.683D-03 0.181D-02 0.528D-02 0.385D-02-0.118D-01 Coeff: -0.125D-01-0.508D-02 0.223D-01 0.356D-01-0.257D-01-0.115D+00 Coeff: -0.771D-01 0.734D-01 0.294D+00 0.508D+00-0.680D-01-0.119D+01 Coeff: -0.993D-01 0.166D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=5.61D-05 DE=-1.16D-09 OVMax= 9.28D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 1.72D+00 E= -3665.90949361375 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361375 IErMin=20 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-12 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-05 0.965D-04-0.101D-02-0.175D-02 0.542D-03-0.197D-02 Coeff-Com: -0.332D-02 0.173D-02 0.132D-01 0.190D-01 0.154D-01-0.302D-01 Coeff-Com: -0.764D-01-0.210D-01 0.550D+00 0.638D+00-0.106D+01-0.779D+00 Coeff-Com: 0.916D+00 0.825D+00 Coeff: -0.235D-05 0.965D-04-0.101D-02-0.175D-02 0.542D-03-0.197D-02 Coeff: -0.332D-02 0.173D-02 0.132D-01 0.190D-01 0.154D-01-0.302D-01 Coeff: -0.764D-01-0.210D-01 0.550D+00 0.638D+00-0.106D+01-0.779D+00 Coeff: 0.916D+00 0.825D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=2.47D-05 DE=-4.14D-10 OVMax= 4.12D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 2.04D+00 1.65D+00 E= -3665.90949361390 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361390 IErMin=20 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-12 BMatP= 8.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-04-0.573D-03-0.891D-03 0.299D-02-0.763D-03-0.566D-02 Coeff-Com: -0.606D-02 0.397D-02 0.396D-01 0.783D-01 0.516D-02-0.138D+00 Coeff-Com: -0.230D+00 0.206D+00 0.781D+00-0.147D+00-0.797D+00-0.502D+00 Coeff-Com: 0.745D+00 0.966D+00 Coeff: 0.231D-04-0.573D-03-0.891D-03 0.299D-02-0.763D-03-0.566D-02 Coeff: -0.606D-02 0.397D-02 0.396D-01 0.783D-01 0.516D-02-0.138D+00 Coeff: -0.230D+00 0.206D+00 0.781D+00-0.147D+00-0.797D+00-0.502D+00 Coeff: 0.745D+00 0.966D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=2.42D-05 DE=-1.51D-10 OVMax= 4.08D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 2.35D+00 2.30D+00 2.46D+00 E= -3665.90949361393 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361393 IErMin=20 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 5.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-04 0.156D-03 0.358D-02-0.946D-04-0.565D-02-0.466D-02 Coeff-Com: 0.441D-03 0.185D-01 0.311D-01 0.268D-02-0.494D-01-0.106D+00 Coeff-Com: -0.279D-01 0.225D+00 0.179D+00-0.164D+00-0.436D+00 0.601D-01 Coeff-Com: 0.339D+00 0.934D+00 Coeff: 0.874D-04 0.156D-03 0.358D-02-0.946D-04-0.565D-02-0.466D-02 Coeff: 0.441D-03 0.185D-01 0.311D-01 0.268D-02-0.494D-01-0.106D+00 Coeff: -0.279D-01 0.225D+00 0.179D+00-0.164D+00-0.436D+00 0.601D-01 Coeff: 0.339D+00 0.934D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.11D-05 DE=-2.91D-11 OVMax= 1.30D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 2.44D+00 2.50D+00 3.00D+00 1.80D+00 E= -3665.90949361385 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90949361393 IErMin=20 ErrMin= 4.44D-08 ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-04 0.522D-03 0.987D-03 0.705D-03-0.879D-03-0.419D-02 Coeff-Com: -0.458D-02-0.109D-02 0.901D-02 0.166D-01-0.225D-02-0.121D+00 Coeff-Com: -0.132D+00 0.203D+00 0.182D+00-0.123D+00-0.204D+00-0.841D-01 Coeff-Com: 0.550D+00 0.714D+00 Coeff: 0.373D-04 0.522D-03 0.987D-03 0.705D-03-0.879D-03-0.419D-02 Coeff: -0.458D-02-0.109D-02 0.901D-02 0.166D-01-0.225D-02-0.121D+00 Coeff: -0.132D+00 0.203D+00 0.182D+00-0.123D+00-0.204D+00-0.841D-01 Coeff: 0.550D+00 0.714D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=5.60D-06 DE= 7.46D-11 OVMax= 3.98D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 2.47D+00 2.57D+00 3.00D+00 2.14D+00 CP: 1.79D+00 E= -3665.90949361401 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90949361401 IErMin=20 ErrMin= 2.86D-08 ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 6.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.242D-03 0.157D-02 0.160D-02-0.536D-03-0.768D-02 Coeff-Com: -0.118D-01 0.152D-02 0.221D-01 0.389D-01-0.186D-01-0.111D+00 Coeff-Com: -0.178D-01 0.104D+00 0.116D+00-0.827D-01-0.137D+00-0.104D+00 Coeff-Com: 0.231D+00 0.975D+00 Coeff: -0.105D-02 0.242D-03 0.157D-02 0.160D-02-0.536D-03-0.768D-02 Coeff: -0.118D-01 0.152D-02 0.221D-01 0.389D-01-0.186D-01-0.111D+00 Coeff: -0.178D-01 0.104D+00 0.116D+00-0.827D-01-0.137D+00-0.104D+00 Coeff: 0.231D+00 0.975D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.17D-06 DE=-1.56D-10 OVMax= 1.46D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 2.48D+00 2.61D+00 3.00D+00 2.25D+00 CP: 2.29D+00 1.55D+00 E= -3665.90949361391 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90949361401 IErMin=20 ErrMin= 2.13D-08 ErrMax= 2.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03-0.527D-03 0.309D-03 0.108D-02 0.573D-03 0.506D-03 Coeff-Com: -0.153D-02-0.328D-02 0.163D-02 0.374D-01 0.347D-01-0.671D-01 Coeff-Com: -0.473D-01 0.411D-01 0.522D-01 0.144D-01-0.148D+00-0.151D+00 Coeff-Com: 0.172D+00 0.106D+01 Coeff: -0.164D-03-0.527D-03 0.309D-03 0.108D-02 0.573D-03 0.506D-03 Coeff: -0.153D-02-0.328D-02 0.163D-02 0.374D-01 0.347D-01-0.671D-01 Coeff: -0.473D-01 0.411D-01 0.522D-01 0.144D-01-0.148D+00-0.151D+00 Coeff: 0.172D+00 0.106D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=1.51D-06 DE= 1.00D-10 OVMax= 6.12D-07 Cycle 29 Pass 1 IDiag 1: RMSU= 2.59D-09 CP: 1.00D+00 2.48D+00 2.61D+00 3.00D+00 2.32D+00 CP: 2.51D+00 1.77D+00 1.43D+00 E= -3665.90949361390 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90949361401 IErMin=20 ErrMin= 1.59D-08 ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-14 BMatP= 5.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03-0.189D-03 0.585D-04 0.161D-02 0.375D-02 0.862D-04 Coeff-Com: -0.671D-02-0.114D-01 0.129D-01 0.324D-01-0.131D-01-0.342D-01 Coeff-Com: -0.600D-02 0.486D-01 0.381D-01-0.104D+00-0.192D+00-0.327D+00 Coeff-Com: 0.796D+00 0.762D+00 Coeff: -0.182D-03-0.189D-03 0.585D-04 0.161D-02 0.375D-02 0.862D-04 Coeff: -0.671D-02-0.114D-01 0.129D-01 0.324D-01-0.131D-01-0.342D-01 Coeff: -0.600D-02 0.486D-01 0.381D-01-0.104D+00-0.192D+00-0.327D+00 Coeff: 0.796D+00 0.762D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.71D-06 DE= 9.09D-12 OVMax= 6.32D-07 Cycle 30 Pass 1 IDiag 1: RMSU= 1.83D-09 CP: 1.00D+00 2.48D+00 2.61D+00 3.00D+00 2.41D+00 CP: 2.79D+00 2.06D+00 2.04D+00 1.41D+00 E= -3665.90949361399 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90949361401 IErMin=20 ErrMin= 1.40D-08 ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 4.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03-0.891D-04 0.101D-02 0.229D-02-0.148D-03-0.526D-02 Coeff-Com: -0.923D-02 0.674D-02 0.292D-01 0.965D-03-0.284D-01-0.253D-01 Coeff-Com: 0.278D-01 0.369D-01-0.350D-02-0.975D-01-0.316D+00 0.114D+00 Coeff-Com: 0.369D+00 0.898D+00 Coeff: -0.192D-03-0.891D-04 0.101D-02 0.229D-02-0.148D-03-0.526D-02 Coeff: -0.923D-02 0.674D-02 0.292D-01 0.965D-03-0.284D-01-0.253D-01 Coeff: 0.278D-01 0.369D-01-0.350D-02-0.975D-01-0.316D+00 0.114D+00 Coeff: 0.369D+00 0.898D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=1.25D-06 DE=-8.73D-11 OVMax= 5.18D-07 Cycle 31 Pass 1 IDiag 1: RMSU= 2.31D-09 CP: 1.00D+00 2.48D+00 2.63D+00 3.00D+00 2.44D+00 CP: 2.93D+00 2.19D+00 2.51D+00 1.91D+00 1.88D+00 E= -3665.90949361396 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 7.50D-09 at cycle 31 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -3665.90949361401 IErMin=20 ErrMin= 7.50D-09 ErrMax= 7.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 2.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.06D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.09D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.22D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.60D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.166D-02-0.309D-03 0.909D-02 0.543D-02-0.742D-02-0.184D-01 Coeff-Com: -0.219D-02 0.986D-02 0.487D-01 0.301D-01-0.810D-01-0.353D+00 Coeff-Com: -0.671D-01 0.886D+00 0.542D+00 Coeff: -0.166D-02-0.309D-03 0.909D-02 0.543D-02-0.742D-02-0.184D-01 Coeff: -0.219D-02 0.986D-02 0.487D-01 0.301D-01-0.810D-01-0.353D+00 Coeff: -0.671D-01 0.886D+00 0.542D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=7.12D-07 DE= 2.55D-11 OVMax= 3.15D-07 SCF Done: E(UB3LYP) = -3665.90949361 A.U. after 31 cycles NFock= 31 Conv=0.35D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.3125 S= 0.2500 = 0.000000000000E+00 KE= 3.658230115622D+03 PE=-1.273045604188D+04 EE= 3.390026363190D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.3125, after 0.0056 Leave Link 502 at Wed Nov 1 15:31:28 2017, MaxMem= 16106127360 cpu: 3120.1 elap: 195.1 (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 15:31:28 2017, MaxMem= 16106127360 cpu: 5.0 elap: 0.3 (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 15:31:28 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 15:31:45 2017, MaxMem= 16106127360 cpu: 259.7 elap: 16.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 9.24521793D-02-3.00627334D-02-4.40183665D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.001083666 -0.000389478 -0.000472499 2 16 -0.000303644 -0.000044617 0.000290116 3 16 -0.000141169 0.000380675 0.000146401 4 16 0.000016739 -0.000053517 -0.000036054 5 6 -0.000051813 0.000041229 0.000029536 6 6 -0.000526408 0.000135530 -0.000437446 7 6 -0.000044670 0.000127968 0.000140352 8 6 -0.000030163 0.000056347 -0.000058253 9 16 -0.000507021 -0.000123992 0.000198219 10 16 -0.000165281 0.000027792 -0.000050155 11 6 0.000083943 0.000111835 0.000689764 12 6 -0.000080172 0.000056074 0.000029727 13 16 -0.000226971 0.000348640 -0.000002048 14 1 -0.000081865 -0.000424458 -0.000170084 15 1 0.000024859 -0.000315338 0.000112903 16 1 0.000091161 -0.000130125 -0.000248488 17 1 0.000353491 -0.000167710 0.000154556 18 1 0.000282749 0.000178056 -0.000067990 19 1 0.000222568 0.000185090 -0.000248556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083666 RMS 0.000275668 Leave Link 716 at Wed Nov 1 15:31:45 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.0 (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 0.000459555 RMS 0.000164837 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 = .16484D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.25D-05 DEPred=-2.88D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 5.0454D-01 1.2463D-01 Trust test= 1.48D+00 RLast= 4.15D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00846 0.01580 0.01752 0.01984 0.01993 Eigenvalues --- 0.02022 0.02048 0.02062 0.02115 0.02215 Eigenvalues --- 0.02216 0.02218 0.05527 0.06516 0.06601 Eigenvalues --- 0.07564 0.08212 0.09330 0.10614 0.10659 Eigenvalues --- 0.10816 0.11073 0.11312 0.13646 0.14024 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.16195 0.16465 0.22340 0.22345 0.22394 Eigenvalues --- 0.23004 0.34329 0.34494 0.34577 0.34656 Eigenvalues --- 0.34665 0.34705 0.34731 0.34869 0.35116 Eigenvalues --- 0.35398 0.35627 0.46115 0.47132 0.47695 Eigenvalues --- 0.54996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.95663752D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -4.25D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6020248411D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 2.56D-05 Info= 0 Equed=N FErr= 9.98D-14 BErr= 5.36D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.07252 -0.81381 -0.25870 Iteration 1 RMS(Cart)= 0.01450621 RMS(Int)= 0.00005617 Iteration 2 RMS(Cart)= 0.00009735 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 ITry= 1 IFail=0 DXMaxC= 5.72D-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 4.42089 -0.00015 -0.00117 -0.00142 -0.00258 4.41831 R2 4.41760 -0.00015 -0.00240 -0.00071 -0.00312 4.41448 R3 4.39628 0.00003 0.00630 -0.00232 0.00399 4.40027 R4 4.42186 -0.00019 -0.00202 -0.00145 -0.00347 4.41839 R5 4.39607 0.00006 0.00367 -0.00090 0.00278 4.39885 R6 4.41765 -0.00015 -0.00113 -0.00131 -0.00244 4.41521 R7 3.21095 0.00023 -0.00416 0.00259 -0.00158 3.20937 R8 3.21124 0.00027 -0.00424 0.00273 -0.00151 3.20974 R9 3.21345 0.00008 -0.00491 0.00240 -0.00251 3.21094 R10 2.60277 0.00011 0.00101 -0.00020 0.00080 2.60357 R11 2.05470 0.00037 -0.00267 0.00234 -0.00033 2.05437 R12 2.60082 0.00035 -0.00056 0.00102 0.00046 2.60128 R13 2.05667 -0.00041 0.00358 -0.00283 0.00074 2.05741 R14 2.60248 0.00013 0.00032 0.00013 0.00045 2.60293 R15 2.05443 0.00046 -0.00326 0.00288 -0.00038 2.05405 R16 3.21033 0.00041 -0.00669 0.00432 -0.00238 3.20796 R17 2.05485 0.00032 -0.00215 0.00194 -0.00021 2.05463 R18 3.21407 -0.00011 -0.00129 0.00018 -0.00111 3.21296 R19 2.05636 -0.00029 0.00237 -0.00195 0.00041 2.05677 R20 3.21133 0.00023 -0.00337 0.00223 -0.00114 3.21019 R21 2.05480 0.00033 -0.00230 0.00203 -0.00027 2.05453 A1 1.37974 0.00030 0.00558 -0.00053 0.00503 1.38477 A2 1.41117 -0.00008 -0.00123 -0.00007 -0.00129 1.40988 A3 1.45926 -0.00002 -0.00059 0.00051 -0.00010 1.45917 A4 2.38868 -0.00011 -0.00203 0.00005 -0.00198 2.38669 A5 2.34329 0.00040 0.00782 -0.00030 0.00753 2.35082 A6 1.41883 -0.00019 -0.00354 0.00020 -0.00334 1.41549 A7 2.34434 0.00039 0.00740 -0.00033 0.00708 2.35142 A8 2.40059 -0.00029 -0.00537 0.00020 -0.00518 2.39541 A9 1.45921 -0.00001 -0.00012 0.00020 0.00005 1.45925 A10 2.38909 -0.00012 -0.00248 0.00022 -0.00226 2.38683 A11 1.45993 0.00001 0.00011 -0.00045 -0.00035 1.45958 A12 2.40125 -0.00030 -0.00598 0.00036 -0.00562 2.39562 A13 1.41069 -0.00007 -0.00141 0.00020 -0.00120 1.40949 A14 1.37877 0.00031 0.00629 -0.00063 0.00563 1.38440 A15 1.41963 -0.00020 -0.00418 0.00044 -0.00375 1.41588 A16 1.87328 0.00017 -0.00011 0.00072 0.00061 1.87389 A17 1.87409 0.00011 0.00053 0.00036 0.00087 1.87497 A18 1.87940 -0.00000 -0.00203 0.00117 -0.00086 1.87855 A19 2.10920 -0.00016 -0.00001 -0.00077 -0.00079 2.10841 A20 2.05417 0.00016 -0.00059 0.00123 0.00064 2.05481 A21 2.11981 0.00000 0.00060 -0.00046 0.00015 2.11996 A22 2.10294 -0.00000 0.00253 -0.00112 0.00141 2.10435 A23 2.05706 0.00009 -0.00011 0.00068 0.00058 2.05764 A24 2.12319 -0.00009 -0.00242 0.00043 -0.00199 2.12120 A25 2.10804 -0.00012 0.00005 -0.00057 -0.00054 2.10750 A26 2.05498 0.00012 0.00016 0.00064 0.00081 2.05579 A27 2.12015 -0.00000 -0.00020 -0.00007 -0.00026 2.11989 A28 2.10890 -0.00010 0.00019 -0.00053 -0.00035 2.10856 A29 2.12023 -0.00008 0.00076 -0.00100 -0.00023 2.11999 A30 2.05405 0.00018 -0.00095 0.00153 0.00058 2.05463 A31 1.87335 0.00010 0.00076 0.00011 0.00087 1.87422 A32 1.87910 0.00009 -0.00190 0.00143 -0.00047 1.87863 A33 2.10333 -0.00009 0.00134 -0.00103 0.00030 2.10364 A34 2.12264 0.00001 -0.00126 0.00050 -0.00076 2.12188 A35 2.05721 0.00008 -0.00008 0.00054 0.00046 2.05766 A36 2.10803 -0.00011 0.00025 -0.00065 -0.00042 2.10761 A37 2.12021 -0.00001 0.00091 -0.00062 0.00029 2.12050 A38 2.05492 0.00013 -0.00115 0.00128 0.00013 2.05506 A39 1.87405 0.00012 -0.00014 0.00070 0.00054 1.87459 D1 -2.36973 -0.00025 -0.01063 -0.00045 -0.01109 -2.38083 D2 2.46802 -0.00002 -0.00645 -0.00074 -0.00719 2.46083 D3 0.03077 0.00007 -0.00445 -0.00081 -0.00526 0.02551 D4 1.23958 0.00000 -0.00628 0.00007 -0.00620 1.23338 D5 -1.15316 -0.00016 -0.00909 -0.00058 -0.00967 -1.16282 D6 2.35906 0.00024 0.01433 0.00032 0.01467 2.37374 D7 -2.48789 0.00016 0.01299 0.00029 0.01327 -2.47463 D8 1.14299 0.00016 0.01325 -0.00003 0.01321 1.15620 D9 -1.25680 0.00009 0.01181 -0.00030 0.01152 -1.24528 D10 -0.04033 -0.00009 0.00789 0.00052 0.00841 -0.03192 D11 -2.42733 0.00011 -0.00074 -0.00029 -0.00102 -2.42836 D12 2.45581 -0.00022 -0.00706 0.00028 -0.00679 2.44903 D13 -1.20016 0.00006 -0.00176 0.00030 -0.00146 -1.20162 D14 0.00922 0.00002 -0.00252 -0.00004 -0.00256 0.00666 D15 1.22622 -0.00013 -0.00585 -0.00008 -0.00592 1.22030 D16 -0.03076 -0.00007 0.00454 0.00075 0.00530 -0.02546 D17 1.15407 0.00015 0.00836 0.00069 0.00904 1.16310 D18 -1.24010 0.00001 0.00586 0.00038 0.00623 -1.23387 D19 -2.46774 0.00002 0.00599 0.00097 0.00696 -2.46078 D20 2.36897 0.00026 0.01091 0.00046 0.01139 2.38036 D21 1.20115 -0.00007 0.00188 -0.00070 0.00119 1.20234 D22 -1.22527 0.00013 0.00522 0.00031 0.00552 -1.21974 D23 -0.00919 -0.00002 0.00260 -0.00003 0.00257 -0.00661 D24 2.42798 -0.00012 0.00041 0.00031 0.00071 2.42870 D25 -2.45620 0.00023 0.00757 -0.00042 0.00714 -2.44906 D26 -1.14489 -0.00013 -0.01178 -0.00024 -0.01200 -1.15689 D27 0.04042 0.00008 -0.00767 -0.00066 -0.00833 0.03209 D28 1.25528 -0.00008 -0.01024 -0.00030 -0.01056 1.24473 D29 -2.36047 -0.00022 -0.01338 -0.00047 -0.01388 -2.37435 D30 2.48699 -0.00015 -0.01190 -0.00068 -0.01256 2.47443 D31 -0.02675 -0.00006 0.00370 0.00083 0.00453 -0.02222 D32 3.11049 -0.00000 0.00397 0.00136 0.00533 3.11582 D33 0.03486 0.00008 -0.00715 -0.00027 -0.00742 0.02744 D34 -3.10115 0.00001 -0.00785 -0.00076 -0.00861 -3.10976 D35 -0.00801 -0.00001 0.00206 0.00012 0.00219 -0.00583 D36 3.13217 0.00000 0.00234 0.00035 0.00268 3.13486 D37 0.00005 -0.00000 0.00028 -0.00019 0.00009 0.00014 D38 3.13698 0.00006 0.00065 0.00051 0.00116 3.13814 D39 -3.13702 -0.00006 0.00000 -0.00075 -0.00075 -3.13777 D40 -0.00009 0.00000 0.00037 -0.00005 0.00033 0.00023 D41 0.00008 -0.00000 0.00020 -0.00015 0.00004 0.00012 D42 3.14004 0.00002 0.00031 0.00023 0.00054 3.14058 D43 -3.14006 -0.00002 -0.00009 -0.00039 -0.00047 -3.14053 D44 -0.00010 0.00000 0.00003 -0.00001 0.00002 -0.00007 D45 0.00023 -0.00001 0.00058 -0.00037 0.00021 0.00045 D46 -3.13520 -0.00008 0.00026 -0.00134 -0.00108 -3.13629 D47 3.13603 0.00007 0.00131 0.00014 0.00145 3.13748 D48 0.00060 -0.00001 0.00099 -0.00083 0.00015 0.00075 D49 0.02667 0.00006 -0.00409 -0.00056 -0.00465 0.02202 D50 -3.11043 0.00000 -0.00445 -0.00123 -0.00568 -3.11611 D51 0.00790 0.00002 -0.00234 0.00010 -0.00225 0.00566 D52 -3.13212 -0.00000 -0.00245 -0.00027 -0.00273 -3.13484 D53 -0.03520 -0.00007 0.00633 0.00079 0.00712 -0.02807 D54 3.10046 0.00000 0.00666 0.00172 0.00837 3.10884 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.057181 0.001800 NO RMS Displacement 0.014483 0.001200 NO Predicted change in Energy=-2.315893D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:31:45 2017, MaxMem= 16106127360 cpu: 0.5 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 20.269127 26.020059 -4.485935 2 16 0 20.973340 26.865714 -6.548828 3 16 0 19.630804 24.279397 -5.907108 4 16 0 18.247211 26.894310 -5.240629 5 6 0 22.516874 27.536603 -6.321414 6 6 0 17.483741 27.640581 -3.918767 7 6 0 20.079590 22.821760 -5.159541 8 6 0 23.110068 27.536312 -5.077905 9 16 0 22.316055 26.865232 -3.735905 10 16 0 19.585557 26.893825 -2.439529 11 6 0 18.076619 27.640646 -2.676447 12 6 0 20.673776 22.821347 -3.916881 13 16 0 20.973799 24.278535 -3.096896 14 1 0 19.885770 21.896484 -5.695983 15 1 0 20.970320 21.895909 -3.429391 16 1 0 17.602698 28.114452 -1.818828 17 1 0 16.518546 28.114623 -4.089131 18 1 0 24.098983 27.959971 -4.920724 19 1 0 23.017119 27.960264 -7.188656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.338070 0.000000 3 S 2.336042 2.983830 0.000000 4 S 2.328524 3.023902 3.032539 0.000000 5 C 3.274332 1.698325 4.371549 4.450917 0.000000 6 C 3.272025 4.437898 4.456560 1.699154 5.578167 7 C 3.273956 4.368349 1.698521 4.466526 5.433236 8 C 3.274201 2.679350 4.837391 4.907751 1.377749 9 S 2.338113 3.116956 4.314074 4.338264 2.678791 10 S 2.327770 4.337403 4.342969 3.104405 4.906609 11 C 3.272253 4.897637 4.914331 2.676033 5.745648 12 C 3.274038 4.834644 2.678564 4.922353 5.604679 13 S 2.336429 4.313853 3.114631 4.344210 4.836694 14 H 4.314517 5.157848 2.405797 5.279251 6.254983 15 H 4.314693 5.867696 3.689770 5.973267 6.524803 16 H 4.313906 5.940831 5.961115 3.689562 6.690016 17 H 4.314106 5.239759 5.263092 2.409023 6.426285 18 H 4.315101 3.690225 5.872325 5.956611 2.155050 19 H 4.315154 2.405089 5.163165 5.261472 1.087126 6 7 8 9 10 6 C 0.000000 7 C 5.612396 0.000000 8 C 5.745435 5.605128 0.000000 9 S 4.897536 4.835099 1.697578 0.000000 10 S 2.676456 4.921813 4.449269 3.022751 0.000000 11 C 1.376541 5.779214 5.577947 4.438077 1.700225 12 C 5.779389 1.377411 5.432715 4.368390 4.466751 13 S 4.915214 2.678863 4.370487 2.983452 3.033000 14 H 6.474789 1.086955 6.525778 5.868275 5.972272 15 H 6.737728 2.154999 6.253820 5.157434 5.279826 16 H 2.156026 6.731118 6.425492 5.239415 2.409757 17 H 1.088734 6.468478 6.690312 5.941115 3.690269 18 H 6.698309 6.527922 1.087265 2.404388 5.259659 19 H 6.435265 6.257045 2.154912 3.689455 5.955427 11 12 13 14 15 11 C 0.000000 12 C 5.613336 0.000000 13 S 4.458051 1.698760 0.000000 14 H 6.736915 2.154421 3.689611 0.000000 15 H 6.476298 1.087208 2.405717 2.512705 0.000000 16 H 1.088395 6.469181 5.264223 7.675147 7.252935 17 H 2.155904 6.731595 5.962330 7.251580 7.676324 18 H 6.434875 6.256612 5.161986 7.424154 6.984659 19 H 6.698562 6.527192 5.871353 6.985904 7.422794 16 17 18 19 16 H 0.000000 17 H 2.515882 0.000000 18 H 7.200510 7.627483 0.000000 19 H 7.627240 7.201551 2.512756 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4226376 0.4071186 0.3556917 Leave Link 202 at Wed Nov 1 15:31:45 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 2016.6229309382 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 15:31:45 2017, MaxMem= 16106127360 cpu: 1.0 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= 4.69D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:31:45 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:31:46 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= 0.012406 -0.003546 -0.006555 Rot= 1.000000 -0.000003 0.000010 -0.000012 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 = 0.3122 S= 0.2498 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= -3665.90813311231 Leave Link 401 at Wed Nov 1 15:31:48 2017, MaxMem= 16106127360 cpu: 31.7 elap: 2.0 (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= -3665.90913856534 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90913856534 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-04 BMatP= 8.61D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.397 Goal= None Shift= 0.000 Gap= 0.398 Goal= None Shift= 0.000 GapD= 0.397 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.94D-04 MaxDP=4.60D-02 OVMax= 5.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.88D-04 CP: 1.00D+00 E= -3665.90950333018 Delta-E= -0.000364764834 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90950333018 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.61D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.240D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.239D-01 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.72D-02 DE=-3.65D-04 OVMax= 5.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.72D-05 CP: 1.00D+00 1.00D+00 E= -3665.90947544189 Delta-E= 0.000027888282 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90950333018 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 2.59D-05 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.340D-01 0.756D+00 0.278D+00 Coeff-En: 0.000D+00 0.766D+00 0.234D+00 Coeff: -0.102D-01 0.763D+00 0.247D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=1.70D-02 DE= 2.79D-05 OVMax= 4.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.48D-05 CP: 1.00D+00 1.03D+00 2.98D-01 E= -3665.90950314853 Delta-E= -0.000027706632 Rises=F Damp=F DIIS: error= 5.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90950333018 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 5.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.301D-01 0.591D+00 0.268D+00 0.171D+00 Coeff-En: 0.000D+00 0.383D+00 0.195D+00 0.422D+00 Coeff: -0.881D-02 0.444D+00 0.216D+00 0.349D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.94D-02 DE=-2.77D-05 OVMax= 3.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.68D-05 CP: 1.00D+00 1.15D+00 7.53D-01 -1.21D+00 E= -3665.90945910256 Delta-E= 0.000044045963 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -3665.90950333018 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-04 BMatP= 2.59D-05 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: -0.906D-02 0.123D+00 0.608D-01 0.565D+00 0.260D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.694D+00 0.306D+00 Coeff: -0.204D-02 0.277D-01 0.137D-01 0.665D+00 0.296D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=1.26D-02 DE= 4.40D-05 OVMax= 2.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.10D+00 6.22D-01 -8.39D-02 5.84D-01 E= -3665.90951497140 Delta-E= -0.000055868842 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90951497140 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.337D-03-0.357D-01-0.465D-01 0.444D+00 0.129D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.252D+00 0.000D+00 0.748D+00 Coeff: -0.336D-03-0.357D-01-0.464D-01 0.444D+00 0.129D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.96D-03 DE=-5.59D-05 OVMax= 9.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.50D-06 CP: 1.00D+00 1.09D+00 5.89D-01 2.06D-01 6.11D-01 CP: 9.98D-01 E= -3665.90951784363 Delta-E= -0.000002872228 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90951784363 IErMin= 7 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.538D-01-0.424D-01 0.185D+00 0.470D-01 0.325D+00 Coeff-Com: 0.537D+00 Coeff: 0.180D-02-0.538D-01-0.424D-01 0.185D+00 0.470D-01 0.325D+00 Coeff: 0.537D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.30D-03 DE=-2.87D-06 OVMax= 5.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.10D+00 6.46D-01 1.55D-01 7.23D-01 CP: 1.29D+00 1.26D+00 E= -3665.90951814981 Delta-E= -0.000000306176 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90951814981 IErMin= 8 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.242D-01-0.383D-02-0.118D+00-0.288D-01-0.658D-01 Coeff-Com: 0.411D+00 0.827D+00 Coeff: 0.188D-02-0.242D-01-0.383D-02-0.118D+00-0.288D-01-0.658D-01 Coeff: 0.411D+00 0.827D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.81D-03 DE=-3.06D-07 OVMax= 9.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.11D+00 7.35D-01 7.25D-02 9.05D-01 CP: 1.74D+00 2.27D+00 1.34D+00 E= -3665.90951852073 Delta-E= -0.000000370923 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90951852073 IErMin= 9 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03 0.182D-01 0.285D-01-0.249D+00-0.536D-01-0.319D+00 Coeff-Com: -0.606D-01 0.788D+00 0.847D+00 Coeff: 0.501D-03 0.182D-01 0.285D-01-0.249D+00-0.536D-01-0.319D+00 Coeff: -0.606D-01 0.788D+00 0.847D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=4.80D-03 DE=-3.71D-07 OVMax= 1.21D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.12D+00 8.50D-01 -4.90D-02 1.13D+00 CP: 2.36D+00 3.00D+00 2.65D+00 1.65D+00 E= -3665.90951888694 Delta-E= -0.000000366205 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90951888694 IErMin=10 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.359D-01 0.253D-01-0.117D+00-0.126D-01-0.224D+00 Coeff-Com: -0.415D+00 0.156D-01 0.726D+00 0.968D+00 Coeff: -0.104D-02 0.359D-01 0.253D-01-0.117D+00-0.126D-01-0.224D+00 Coeff: -0.415D+00 0.156D-01 0.726D+00 0.968D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=5.39D-03 DE=-3.66D-07 OVMax= 1.32D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.78D-06 CP: 1.00D+00 1.14D+00 9.77D-01 -2.03D-01 1.40D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90951916627 Delta-E= -0.000000279334 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90951916627 IErMin=11 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.145D-01 0.396D-02 0.241D-01 0.141D-01-0.111D-01 Coeff-Com: -0.216D+00-0.257D+00 0.121D+00 0.531D+00 0.777D+00 Coeff: -0.794D-03 0.145D-01 0.396D-02 0.241D-01 0.141D-01-0.111D-01 Coeff: -0.216D+00-0.257D+00 0.121D+00 0.531D+00 0.777D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.43D-03 DE=-2.79D-07 OVMax= 5.28D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.31D-06 CP: 1.00D+00 1.15D+00 1.03D+00 -2.79D-01 1.51D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.70D+00 E= -3665.90951924345 Delta-E= -0.000000077180 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90951924345 IErMin=12 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.234D-01-0.188D-01 0.139D+00 0.294D-01 0.217D+00 Coeff-Com: 0.222D+00-0.242D+00-0.617D+00-0.543D+00 0.714D+00 0.112D+01 Coeff: 0.230D-03-0.234D-01-0.188D-01 0.139D+00 0.294D-01 0.217D+00 Coeff: 0.222D+00-0.242D+00-0.617D+00-0.543D+00 0.714D+00 0.112D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=3.29D-03 DE=-7.72D-08 OVMax= 6.69D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.16D+00 1.09D+00 -3.89D-01 1.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.70D+00 2.36D+00 E= -3665.90951930882 Delta-E= -0.000000065367 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90951930882 IErMin=13 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.105D-01-0.511D-02 0.391D-01 0.771D-02 0.758D-01 Coeff-Com: 0.126D+00-0.331D-01-0.240D+00-0.331D+00 0.101D+00 0.403D+00 Coeff-Com: 0.868D+00 Coeff: 0.201D-03-0.105D-01-0.511D-02 0.391D-01 0.771D-02 0.758D-01 Coeff: 0.126D+00-0.331D-01-0.240D+00-0.331D+00 0.101D+00 0.403D+00 Coeff: 0.868D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=1.13D-03 DE=-6.54D-08 OVMax= 2.50D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.17D+00 1.11D+00 -4.32D-01 1.71D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.84D+00 1.43D+00 E= -3665.90951932048 Delta-E= -0.000000011667 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90951932048 IErMin=14 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 6.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-05 0.361D-02 0.474D-02-0.316D-01-0.755D-02-0.407D-01 Coeff-Com: -0.139D-01 0.798D-01 0.102D+00 0.269D-02-0.211D+00-0.183D+00 Coeff-Com: 0.519D+00 0.776D+00 Coeff: -0.308D-05 0.361D-02 0.474D-02-0.316D-01-0.755D-02-0.407D-01 Coeff: -0.139D-01 0.798D-01 0.102D+00 0.269D-02-0.211D+00-0.183D+00 Coeff: 0.519D+00 0.776D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=4.41D-04 DE=-1.17D-08 OVMax= 1.27D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 7.56D-07 CP: 1.00D+00 1.17D+00 1.12D+00 -4.47D-01 1.73D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.78D+00 2.08D+00 E= -3665.90951932432 Delta-E= -0.000000003839 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90951932432 IErMin=15 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.808D-02 0.656D-02-0.456D-01-0.103D-01-0.707D-01 Coeff-Com: -0.679D-01 0.908D-01 0.201D+00 0.143D+00-0.243D+00-0.339D+00 Coeff-Com: 0.106D+00 0.705D+00 0.517D+00 Coeff: -0.102D-03 0.808D-02 0.656D-02-0.456D-01-0.103D-01-0.707D-01 Coeff: -0.679D-01 0.908D-01 0.201D+00 0.143D+00-0.243D+00-0.339D+00 Coeff: 0.106D+00 0.705D+00 0.517D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.74D-04 DE=-3.84D-09 OVMax= 6.75D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 5.04D-07 CP: 1.00D+00 1.17D+00 1.12D+00 -4.52D-01 1.74D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.01D+00 2.95D+00 1.49D+00 E= -3665.90951932668 Delta-E= -0.000000002353 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90951932668 IErMin=16 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.480D-02 0.288D-02-0.201D-01-0.392D-02-0.367D-01 Coeff-Com: -0.483D-01 0.339D-01 0.112D+00 0.113D+00-0.963D-01-0.184D+00 Coeff-Com: -0.168D+00 0.172D+00 0.389D+00 0.730D+00 Coeff: -0.904D-04 0.480D-02 0.288D-02-0.201D-01-0.392D-02-0.367D-01 Coeff: -0.483D-01 0.339D-01 0.112D+00 0.113D+00-0.963D-01-0.184D+00 Coeff: -0.168D+00 0.172D+00 0.389D+00 0.730D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=1.01D-04 DE=-2.35D-09 OVMax= 5.68D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.17D+00 1.13D+00 -4.56D-01 1.74D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.24D+00 3.00D+00 1.90D+00 CP: 1.64D+00 E= -3665.90951932833 Delta-E= -0.000000001657 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90951932833 IErMin=17 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04-0.117D-02-0.188D-02 0.132D-01 0.390D-02 0.142D-01 Coeff-Com: 0.198D-02-0.323D-01-0.338D-01 0.606D-02 0.768D-01 0.631D-01 Coeff-Com: -0.223D+00-0.324D+00-0.462D-02 0.637D+00 0.805D+00 Coeff: -0.157D-04-0.117D-02-0.188D-02 0.132D-01 0.390D-02 0.142D-01 Coeff: 0.198D-02-0.323D-01-0.338D-01 0.606D-02 0.768D-01 0.631D-01 Coeff: -0.223D+00-0.324D+00-0.462D-02 0.637D+00 0.805D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.00D-04 DE=-1.66D-09 OVMax= 6.63D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.17D+00 1.13D+00 -4.60D-01 1.75D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.48D+00 3.00D+00 2.32D+00 CP: 2.42D+00 2.24D+00 E= -3665.90951933003 Delta-E= -0.000000001699 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90951933003 IErMin=18 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.203D-02-0.172D-02 0.115D-01 0.278D-02 0.164D-01 Coeff-Com: 0.158D-01-0.246D-01-0.485D-01-0.331D-01 0.644D-01 0.855D-01 Coeff-Com: -0.378D-01-0.184D+00-0.113D+00 0.590D-01 0.336D+00 0.854D+00 Coeff: 0.229D-04-0.203D-02-0.172D-02 0.115D-01 0.278D-02 0.164D-01 Coeff: 0.158D-01-0.246D-01-0.485D-01-0.331D-01 0.644D-01 0.855D-01 Coeff: -0.378D-01-0.184D+00-0.113D+00 0.590D-01 0.336D+00 0.854D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=3.28D-05 DE=-1.70D-09 OVMax= 4.24D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.17D+00 1.13D+00 -4.60D-01 1.75D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 3.00D+00 2.55D+00 CP: 2.84D+00 3.00D+00 2.06D+00 E= -3665.90951933096 Delta-E= -0.000000000932 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90951933096 IErMin=19 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.409D-03 0.186D-03-0.213D-02-0.971D-03 0.286D-03 Coeff-Com: 0.858D-02 0.533D-02-0.580D-02-0.228D-01-0.122D-01 0.695D-02 Coeff-Com: 0.124D+00 0.122D+00-0.497D-01-0.383D+00-0.378D+00 0.331D+00 Coeff-Com: 0.126D+01 Coeff: 0.291D-04-0.409D-03 0.186D-03-0.213D-02-0.971D-03 0.286D-03 Coeff: 0.858D-02 0.533D-02-0.580D-02-0.228D-01-0.122D-01 0.695D-02 Coeff: 0.124D+00 0.122D+00-0.497D-01-0.383D+00-0.378D+00 0.331D+00 Coeff: 0.126D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=3.88D-05 DE=-9.32D-10 OVMax= 6.52D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 1.17D+00 1.13D+00 -4.59D-01 1.75D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.76D+00 3.00D+00 2.84D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90951933252 Delta-E= -0.000000001555 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951933252 IErMin=20 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.193D-02 0.202D-02-0.141D-01-0.381D-02-0.168D-01 Coeff-Com: -0.912D-02 0.293D-01 0.514D-01 0.224D-01-0.808D-01-0.975D-01 Coeff-Com: 0.107D+00 0.272D+00 0.108D+00-0.265D+00-0.637D+00-0.103D+01 Coeff-Com: 0.742D+00 0.182D+01 Coeff: -0.226D-05 0.193D-02 0.202D-02-0.141D-01-0.381D-02-0.168D-01 Coeff: -0.912D-02 0.293D-01 0.514D-01 0.224D-01-0.808D-01-0.975D-01 Coeff: 0.107D+00 0.272D+00 0.108D+00-0.265D+00-0.637D+00-0.103D+01 Coeff: 0.742D+00 0.182D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=8.63D-05 DE=-1.56D-09 OVMax= 1.45D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90951933564 Delta-E= -0.000000003119 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951933564 IErMin=20 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02 0.105D-02-0.680D-02-0.198D-02-0.940D-02-0.110D-01 Coeff-Com: 0.139D-01 0.416D-01 0.359D-01-0.421D-01-0.790D-01-0.787D-01 Coeff-Com: 0.335D-01 0.134D+00 0.293D+00-0.848D-02-0.138D+01-0.113D+01 Coeff-Com: 0.168D+01 0.151D+01 Coeff: 0.141D-02 0.105D-02-0.680D-02-0.198D-02-0.940D-02-0.110D-01 Coeff: 0.139D-01 0.416D-01 0.359D-01-0.421D-01-0.790D-01-0.787D-01 Coeff: 0.335D-01 0.134D+00 0.293D+00-0.848D-02-0.138D+01-0.113D+01 Coeff: 0.168D+01 0.151D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.48D-04 DE=-3.12D-09 OVMax= 2.46D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 E= -3665.90951933955 Delta-E= -0.000000003909 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951933955 IErMin=20 ErrMin= 7.89D-07 ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-05 0.161D-03-0.491D-03-0.230D-02-0.408D-02-0.132D-02 Coeff-Com: -0.299D-02-0.227D-02 0.935D-02 0.201D-01 0.242D-01-0.110D-01 Coeff-Com: -0.532D-01-0.895D-01 0.128D+00 0.102D+01 0.180D+00-0.175D+01 Coeff-Com: -0.546D+00 0.208D+01 Coeff: 0.677D-05 0.161D-03-0.491D-03-0.230D-02-0.408D-02-0.132D-02 Coeff: -0.299D-02-0.227D-02 0.935D-02 0.201D-01 0.242D-01-0.110D-01 Coeff: -0.532D-01-0.895D-01 0.128D+00 0.102D+01 0.180D+00-0.175D+01 Coeff: -0.546D+00 0.208D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.44D-04 DE=-3.91D-09 OVMax= 2.38D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.96D+00 E= -3665.90951934185 Delta-E= -0.000000002306 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951934185 IErMin=20 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.778D-03-0.940D-03 0.372D-02 0.257D-02-0.122D-01 Coeff-Com: -0.194D-01 0.932D-03 0.297D-01 0.105D+00 0.634D-01-0.836D-01 Coeff-Com: -0.331D+00-0.120D+00 0.118D+01 0.105D+01-0.166D+01-0.124D+01 Coeff-Com: 0.897D+00 0.114D+01 Coeff: -0.361D-03-0.778D-03-0.940D-03 0.372D-02 0.257D-02-0.122D-01 Coeff: -0.194D-01 0.932D-03 0.297D-01 0.105D+00 0.634D-01-0.836D-01 Coeff: -0.331D+00-0.120D+00 0.118D+01 0.105D+01-0.166D+01-0.124D+01 Coeff: 0.897D+00 0.114D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=7.89D-05 DE=-2.31D-09 OVMax= 1.32D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 2.48D+00 1.60D+00 E= -3665.90951934253 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951934253 IErMin=20 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.124D-02 0.716D-02 0.405D-02-0.114D-01-0.220D-01 Coeff-Com: -0.754D-02 0.162D-01 0.106D+00 0.921D-01-0.477D-01-0.313D+00 Coeff-Com: -0.274D+00 0.412D+00 0.929D+00-0.355D+00-0.767D+00-0.461D+00 Coeff-Com: 0.943D+00 0.748D+00 Coeff: -0.163D-03 0.124D-02 0.716D-02 0.405D-02-0.114D-01-0.220D-01 Coeff: -0.754D-02 0.162D-01 0.106D+00 0.921D-01-0.477D-01-0.313D+00 Coeff: -0.274D+00 0.412D+00 0.929D+00-0.355D+00-0.767D+00-0.461D+00 Coeff: 0.943D+00 0.748D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.66D-05 DE=-6.78D-10 OVMax= 7.79D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 2.79D+00 1.88D+00 2.07D+00 E= -3665.90951934268 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951934268 IErMin=20 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.534D-03 0.169D-02 0.114D-03-0.156D-02-0.106D-02 Coeff-Com: -0.988D-03 0.555D-02 0.410D-02-0.513D-02-0.256D-01-0.384D-01 Coeff-Com: 0.384D-02 0.160D+00 0.104D+00-0.107D+00-0.399D+00 0.135D+00 Coeff-Com: 0.320D+00 0.845D+00 Coeff: -0.218D-04 0.534D-03 0.169D-02 0.114D-03-0.156D-02-0.106D-02 Coeff: -0.988D-03 0.555D-02 0.410D-02-0.513D-02-0.256D-01-0.384D-01 Coeff: 0.384D-02 0.160D+00 0.104D+00-0.107D+00-0.399D+00 0.135D+00 Coeff: 0.320D+00 0.845D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=2.58D-05 DE=-1.49D-10 OVMax= 2.82D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 2.90D+00 1.87D+00 2.92D+00 1.49D+00 E= -3665.90951934267 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90951934268 IErMin=20 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 4.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03 0.284D-03 0.100D-02 0.657D-03-0.797D-03-0.283D-02 Coeff-Com: -0.784D-02-0.638D-02 0.813D-02 0.345D-01 0.550D-02-0.162D+00 Coeff-Com: -0.110D+00 0.234D+00 0.148D+00-0.142D+00-0.134D+00-0.200D-02 Coeff-Com: 0.346D+00 0.789D+00 Coeff: 0.356D-03 0.284D-03 0.100D-02 0.657D-03-0.797D-03-0.283D-02 Coeff: -0.784D-02-0.638D-02 0.813D-02 0.345D-01 0.550D-02-0.162D+00 Coeff: -0.110D+00 0.234D+00 0.148D+00-0.142D+00-0.134D+00-0.200D-02 Coeff: 0.346D+00 0.789D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=9.16D-06 DE= 7.28D-12 OVMax= 6.28D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 2.92D+00 1.94D+00 3.00D+00 1.76D+00 CP: 4.99D-01 E= -3665.90951934262 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90951934268 IErMin=20 ErrMin= 1.76D-08 ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.792D-03 0.106D-02-0.147D-03-0.168D-02-0.747D-02 Coeff-Com: -0.626D-02 0.730D-02 0.335D-01 0.174D-01-0.113D+00-0.125D+00 Coeff-Com: 0.130D+00 0.133D+00 0.123D-01-0.127D+00-0.789D-01 0.307D-01 Coeff-Com: 0.500D+00 0.594D+00 Coeff: -0.416D-03 0.792D-03 0.106D-02-0.147D-03-0.168D-02-0.747D-02 Coeff: -0.626D-02 0.730D-02 0.335D-01 0.174D-01-0.113D+00-0.125D+00 Coeff: 0.130D+00 0.133D+00 0.123D-01-0.127D+00-0.789D-01 0.307D-01 Coeff: 0.500D+00 0.594D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=4.29D-06 DE= 4.91D-11 OVMax= 1.72D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 5.30D-09 CP: 1.00D+00 2.93D+00 1.98D+00 3.00D+00 1.87D+00 CP: 2.67D-01 1.45D+00 E= -3665.90951934257 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90951934268 IErMin=20 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03-0.173D-03 0.367D-03 0.642D-03-0.801D-03-0.150D-02 Coeff-Com: -0.621D-03 0.241D-02 0.911D-02 0.305D-01 0.375D-02-0.524D-01 Coeff-Com: -0.247D-01 0.377D-01 0.275D-01-0.847D-02-0.919D-01-0.781D-01 Coeff-Com: 0.192D+00 0.954D+00 Coeff: -0.137D-03-0.173D-03 0.367D-03 0.642D-03-0.801D-03-0.150D-02 Coeff: -0.621D-03 0.241D-02 0.911D-02 0.305D-01 0.375D-02-0.524D-01 Coeff: -0.247D-01 0.377D-01 0.275D-01-0.847D-02-0.919D-01-0.781D-01 Coeff: 0.192D+00 0.954D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.89D-06 DE= 5.09D-11 OVMax= 8.62D-07 Cycle 29 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 1.00D+00 2.93D+00 1.95D+00 3.00D+00 1.92D+00 CP: 4.50D-01 1.60D+00 6.71D-01 E= -3665.90951934264 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 9.19D-09 at cycle 29 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -3665.90951934268 IErMin=20 ErrMin= 9.19D-09 ErrMax= 9.19D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-14 BMatP= 8.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.790D-04-0.230D-04 0.166D-03 0.675D-03 0.105D-04 Coeff-Com: -0.179D-02-0.289D-02-0.583D-03 0.231D-02 0.265D-02 0.510D-03 Coeff-Com: -0.678D-03 0.105D-01-0.219D-02-0.467D-01-0.106D+00-0.578D-01 Coeff-Com: 0.339D+00 0.862D+00 Coeff: -0.512D-04 0.790D-04-0.230D-04 0.166D-03 0.675D-03 0.105D-04 Coeff: -0.179D-02-0.289D-02-0.583D-03 0.231D-02 0.265D-02 0.510D-03 Coeff: -0.678D-03 0.105D-01-0.219D-02-0.467D-01-0.106D+00-0.578D-01 Coeff: 0.339D+00 0.862D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=1.84D-06 DE=-6.28D-11 OVMax= 4.45D-07 Cycle 30 Pass 1 IDiag 1: RMSU= 2.56D-09 CP: 1.00D+00 2.93D+00 1.96D+00 3.00D+00 1.98D+00 CP: 3.60D-01 1.81D+00 1.04D+00 1.01D+00 E= -3665.90951934266 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.81D-09 at cycle 30 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -3665.90951934268 IErMin=20 ErrMin= 7.81D-09 ErrMax= 7.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 3.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-04-0.808D-05 0.453D-03 0.779D-03-0.610D-03-0.402D-02 Coeff-Com: -0.413D-02 0.768D-02 0.157D-01-0.460D-02-0.131D-01-0.125D-01 Coeff-Com: 0.209D-01 0.133D-01-0.120D-01-0.123D+00-0.142D+00 0.763D-01 Coeff-Com: 0.565D+00 0.617D+00 Coeff: 0.425D-04-0.808D-05 0.453D-03 0.779D-03-0.610D-03-0.402D-02 Coeff: -0.413D-02 0.768D-02 0.157D-01-0.460D-02-0.131D-01-0.125D-01 Coeff: 0.209D-01 0.133D-01-0.120D-01-0.123D+00-0.142D+00 0.763D-01 Coeff: 0.565D+00 0.617D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.95D-07 DE=-2.09D-11 OVMax= 3.04D-07 SCF Done: E(UB3LYP) = -3665.90951934 A.U. after 30 cycles NFock= 30 Conv=0.44D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2940 S= 0.2376 = 0.000000000000E+00 KE= 3.658234620200D+03 PE=-1.273113233012D+04 EE= 3.390365259638D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2940, after 0.0050 Leave Link 502 at Wed Nov 1 15:34:58 2017, MaxMem= 16106127360 cpu: 3046.5 elap: 190.5 (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 15:34:58 2017, MaxMem= 16106127360 cpu: 5.1 elap: 0.3 (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 15:34:58 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 15:35:15 2017, MaxMem= 16106127360 cpu: 260.6 elap: 16.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 6.86793132D-02-2.31358876D-02-3.24234217D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000475859 -0.000090881 -0.000229150 2 16 -0.000691582 -0.000344232 0.000202634 3 16 -0.000167977 0.000704823 -0.000151678 4 16 0.000473747 -0.000310002 -0.000206037 5 6 0.000383291 0.000146924 0.000428448 6 6 -0.001132950 0.000537477 -0.000146470 7 6 0.000187854 -0.000128599 0.000540964 8 6 0.000123217 0.000308008 -0.000841693 9 16 -0.000758251 -0.000518920 0.000747882 10 16 -0.000081139 -0.000033590 -0.000229013 11 6 0.000026098 0.000194053 0.000853547 12 6 -0.000188400 -0.000118695 -0.000252561 13 16 -0.000024736 0.000647240 0.000076502 14 1 -0.000087604 -0.000521643 -0.000280101 15 1 0.000062609 -0.000410356 0.000124004 16 1 0.000180958 -0.000187574 -0.000344316 17 1 0.000560257 -0.000276430 0.000105182 18 1 0.000370657 0.000185974 -0.000060446 19 1 0.000288093 0.000216421 -0.000337698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132950 RMS 0.000403224 Leave Link 716 at Wed Nov 1 15:35:15 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 0.001070466 RMS 0.000212083 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 = .21208D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-2.32D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 5.0454D-01 1.6491D-01 Trust test= 1.11D+00 RLast= 5.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00687 0.01580 0.01752 0.01983 0.01992 Eigenvalues --- 0.02022 0.02047 0.02061 0.02144 0.02214 Eigenvalues --- 0.02215 0.02219 0.05533 0.06521 0.06585 Eigenvalues --- 0.07247 0.08213 0.09321 0.10599 0.10656 Eigenvalues --- 0.10722 0.11063 0.11447 0.13650 0.14206 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16035 Eigenvalues --- 0.16119 0.16471 0.22342 0.22346 0.22439 Eigenvalues --- 0.22969 0.34348 0.34514 0.34578 0.34658 Eigenvalues --- 0.34666 0.34705 0.34734 0.34866 0.35219 Eigenvalues --- 0.35474 0.36135 0.45158 0.47129 0.47907 Eigenvalues --- 0.51671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.00634133D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -2.57D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3261212248D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.67D-06 Info= 0 Equed=N FErr= 1.14D-12 BErr= 3.60D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.17973 -1.51202 0.07866 0.25363 Iteration 1 RMS(Cart)= 0.01084468 RMS(Int)= 0.00003206 Iteration 2 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 ITry= 1 IFail=0 DXMaxC= 4.31D-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 4.41831 -0.00016 -0.00257 -0.00133 -0.00391 4.41441 R2 4.41448 -0.00010 -0.00272 -0.00019 -0.00291 4.41157 R3 4.40027 -0.00017 0.00154 -0.00149 0.00005 4.40033 R4 4.41839 -0.00017 -0.00341 -0.00077 -0.00418 4.41421 R5 4.39885 -0.00006 0.00174 -0.00122 0.00052 4.39937 R6 4.41521 -0.00015 -0.00251 -0.00077 -0.00328 4.41193 R7 3.20937 0.00067 0.00044 0.00127 0.00171 3.21108 R8 3.20974 0.00068 0.00068 0.00098 0.00167 3.21141 R9 3.21094 0.00052 -0.00025 0.00081 0.00056 3.21150 R10 2.60357 -0.00016 0.00068 -0.00089 -0.00021 2.60336 R11 2.05437 0.00049 0.00173 -0.00057 0.00116 2.05553 R12 2.60128 0.00043 0.00100 0.00024 0.00123 2.60252 R13 2.05741 -0.00063 -0.00172 0.00024 -0.00148 2.05593 R14 2.60293 -0.00001 0.00059 -0.00055 0.00005 2.60298 R15 2.05405 0.00060 0.00212 -0.00066 0.00146 2.05551 R16 3.20796 0.00107 0.00106 0.00166 0.00272 3.21068 R17 2.05463 0.00040 0.00146 -0.00048 0.00098 2.05561 R18 3.21296 0.00000 -0.00075 0.00012 -0.00063 3.21232 R19 2.05677 -0.00043 -0.00121 0.00015 -0.00106 2.05571 R20 3.21019 0.00055 0.00064 0.00074 0.00138 3.21157 R21 2.05453 0.00042 0.00150 -0.00048 0.00102 2.05554 A1 1.38477 0.00008 0.00351 -0.00034 0.00317 1.38793 A2 1.40988 -0.00004 -0.00099 -0.00006 -0.00105 1.40883 A3 1.45917 0.00004 0.00015 0.00042 0.00057 1.45974 A4 2.38669 -0.00004 -0.00150 0.00011 -0.00139 2.38530 A5 2.35082 0.00016 0.00550 -0.00006 0.00544 2.35626 A6 1.41549 -0.00008 -0.00241 0.00006 -0.00235 1.41314 A7 2.35142 0.00015 0.00515 -0.00015 0.00499 2.35641 A8 2.39541 -0.00011 -0.00381 0.00009 -0.00372 2.39169 A9 1.45925 0.00002 0.00009 0.00022 0.00031 1.45957 A10 2.38683 -0.00003 -0.00158 0.00020 -0.00138 2.38546 A11 1.45958 -0.00003 -0.00056 -0.00018 -0.00075 1.45883 A12 2.39562 -0.00011 -0.00406 0.00015 -0.00392 2.39171 A13 1.40949 -0.00003 -0.00074 0.00004 -0.00070 1.40879 A14 1.38440 0.00008 0.00392 -0.00046 0.00347 1.38787 A15 1.41588 -0.00007 -0.00253 0.00006 -0.00247 1.41341 A16 1.87389 0.00019 0.00105 -0.00009 0.00095 1.87484 A17 1.87497 0.00009 0.00096 -0.00019 0.00076 1.87572 A18 1.87855 0.00013 0.00002 0.00085 0.00087 1.87942 A19 2.10841 -0.00015 -0.00123 0.00018 -0.00105 2.10736 A20 2.05481 0.00016 0.00136 -0.00012 0.00124 2.05605 A21 2.11996 -0.00001 -0.00013 -0.00006 -0.00019 2.11977 A22 2.10435 -0.00020 0.00052 -0.00115 -0.00063 2.10372 A23 2.05764 0.00011 0.00095 -0.00019 0.00076 2.05839 A24 2.12120 0.00010 -0.00147 0.00134 -0.00013 2.12107 A25 2.10750 -0.00012 -0.00083 0.00000 -0.00083 2.10667 A26 2.05579 0.00009 0.00111 -0.00039 0.00072 2.05651 A27 2.11989 0.00003 -0.00028 0.00038 0.00011 2.12000 A28 2.10856 -0.00015 -0.00056 -0.00040 -0.00097 2.10759 A29 2.11999 -0.00005 -0.00096 0.00049 -0.00047 2.11953 A30 2.05463 0.00020 0.00152 -0.00009 0.00143 2.05606 A31 1.87422 0.00007 0.00078 -0.00009 0.00068 1.87490 A32 1.87863 0.00023 0.00060 0.00047 0.00107 1.87971 A33 2.10364 -0.00013 -0.00057 0.00002 -0.00055 2.10308 A34 2.12188 0.00006 -0.00019 0.00013 -0.00005 2.12183 A35 2.05766 0.00008 0.00076 -0.00015 0.00061 2.05827 A36 2.10761 -0.00014 -0.00078 -0.00009 -0.00087 2.10674 A37 2.12050 -0.00003 -0.00020 -0.00001 -0.00020 2.12030 A38 2.05506 0.00017 0.00097 0.00009 0.00107 2.05613 A39 1.87459 0.00015 0.00091 0.00006 0.00096 1.87555 D1 -2.38083 -0.00011 -0.00869 -0.00019 -0.00888 -2.38971 D2 2.46083 -0.00003 -0.00589 -0.00031 -0.00620 2.45463 D3 0.02551 0.00001 -0.00449 -0.00039 -0.00488 0.02063 D4 1.23338 0.00004 -0.00467 0.00011 -0.00456 1.22882 D5 -1.16282 -0.00008 -0.00770 -0.00020 -0.00791 -1.17073 D6 2.37374 0.00012 0.01120 0.00023 0.01143 2.38517 D7 -2.47463 0.00008 0.01012 0.00021 0.01033 -2.46430 D8 1.15620 0.00005 0.00992 -0.00010 0.00981 1.16601 D9 -1.24528 0.00001 0.00843 -0.00005 0.00838 -1.23690 D10 -0.03192 -0.00002 0.00659 0.00026 0.00685 -0.02507 D11 -2.42836 0.00002 -0.00100 -0.00017 -0.00116 -2.42952 D12 2.44903 -0.00008 -0.00505 0.00018 -0.00486 2.44416 D13 -1.20162 0.00006 -0.00106 0.00031 -0.00075 -1.20237 D14 0.00666 0.00000 -0.00204 0.00004 -0.00199 0.00467 D15 1.22030 -0.00008 -0.00454 -0.00016 -0.00469 1.21561 D16 -0.02546 -0.00001 0.00445 0.00040 0.00485 -0.02061 D17 1.16310 0.00008 0.00722 0.00043 0.00766 1.17076 D18 -1.23387 -0.00001 0.00498 0.00010 0.00508 -1.22878 D19 -2.46078 0.00004 0.00586 0.00046 0.00632 -2.45446 D20 2.38036 0.00012 0.00888 0.00034 0.00922 2.38958 D21 1.20234 -0.00008 0.00045 -0.00030 0.00016 1.20250 D22 -1.21974 0.00009 0.00432 0.00023 0.00454 -1.21520 D23 -0.00661 -0.00001 0.00187 0.00007 0.00193 -0.00468 D24 2.42870 -0.00002 0.00065 0.00034 0.00099 2.42969 D25 -2.44906 0.00008 0.00511 -0.00014 0.00497 -2.44409 D26 -1.15689 -0.00005 -0.00936 0.00010 -0.00926 -1.16615 D27 0.03209 0.00002 -0.00683 -0.00014 -0.00698 0.02511 D28 1.24473 -0.00002 -0.00836 0.00015 -0.00822 1.23651 D29 -2.37435 -0.00011 -0.01091 -0.00006 -0.01097 -2.38532 D30 2.47443 -0.00009 -0.01005 -0.00015 -0.01020 2.46423 D31 -0.02222 -0.00000 0.00400 0.00032 0.00431 -0.01791 D32 3.11582 0.00000 0.00383 0.00008 0.00391 3.11973 D33 0.02744 0.00002 -0.00539 -0.00038 -0.00577 0.02168 D34 -3.10976 0.00001 -0.00581 0.00045 -0.00535 -3.11511 D35 -0.00583 -0.00000 0.00199 -0.00018 0.00181 -0.00402 D36 3.13486 0.00000 0.00178 -0.00001 0.00176 3.13662 D37 0.00014 -0.00001 -0.00014 0.00004 -0.00010 0.00004 D38 3.13814 0.00000 0.00016 -0.00063 -0.00046 3.13768 D39 -3.13777 -0.00001 0.00003 0.00028 0.00031 -3.13746 D40 0.00023 -0.00000 0.00033 -0.00038 -0.00005 0.00018 D41 0.00012 -0.00000 -0.00041 0.00027 -0.00015 -0.00003 D42 3.14058 0.00000 0.00007 -0.00007 -0.00001 3.14058 D43 -3.14053 -0.00001 -0.00019 0.00009 -0.00010 -3.14064 D44 -0.00007 0.00000 0.00029 -0.00025 0.00004 -0.00004 D45 0.00045 -0.00001 -0.00062 0.00028 -0.00034 0.00011 D46 -3.13629 -0.00002 -0.00051 0.00036 -0.00015 -3.13643 D47 3.13748 0.00000 -0.00019 -0.00059 -0.00077 3.13671 D48 0.00075 -0.00001 -0.00007 -0.00051 -0.00058 0.00017 D49 0.02202 0.00001 -0.00380 -0.00038 -0.00417 0.01786 D50 -3.11611 0.00000 -0.00408 0.00026 -0.00381 -3.11993 D51 0.00566 0.00001 -0.00139 -0.00021 -0.00160 0.00406 D52 -3.13484 0.00000 -0.00185 0.00013 -0.00173 -3.13657 D53 -0.02807 -0.00001 0.00629 -0.00003 0.00625 -0.02183 D54 3.10884 0.00001 0.00617 -0.00011 0.00606 3.11490 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.043056 0.001800 NO RMS Displacement 0.010836 0.001200 NO Predicted change in Energy=-7.907820D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:35:15 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 20.279015 26.017416 -4.490492 2 16 0 20.979672 26.866911 -6.550673 3 16 0 19.634817 24.278098 -5.908125 4 16 0 18.256155 26.890322 -5.244301 5 6 0 22.518907 27.549608 -6.322507 6 6 0 17.489424 27.632661 -3.921729 7 6 0 20.067522 22.818122 -5.153665 8 6 0 23.112196 27.549223 -5.079168 9 16 0 22.321540 26.866174 -3.739404 10 16 0 19.593361 26.889775 -2.443870 11 6 0 18.082540 27.632642 -2.678798 12 6 0 20.661094 22.817721 -3.910684 13 16 0 20.976144 24.277195 -3.098933 14 1 0 19.864339 21.891663 -5.686155 15 1 0 20.947535 21.891099 -3.418225 16 1 0 17.607355 28.103478 -1.820955 17 1 0 16.523503 28.103757 -4.091159 18 1 0 24.098513 27.979845 -4.921001 19 1 0 23.016363 27.980315 -7.188655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.336003 0.000000 3 S 2.334503 2.987216 0.000000 4 S 2.328553 3.020712 3.027389 0.000000 5 C 3.274295 1.699229 4.380921 4.446150 0.000000 6 C 3.273274 4.436164 4.449896 1.699453 5.573718 7 C 3.274142 4.379080 1.699403 4.457810 5.455496 8 C 3.274124 2.679279 4.845575 4.903321 1.377637 9 S 2.335901 3.115100 4.315087 4.335050 2.679264 10 S 2.328044 4.334537 4.338622 3.103310 4.902858 11 C 3.273483 4.896033 4.908267 2.676376 5.741504 12 C 3.274173 4.844272 2.678753 4.914096 5.626643 13 S 2.334693 4.315223 3.112992 4.339283 4.845641 14 H 4.315484 5.171503 2.407700 5.269543 6.282039 15 H 4.315457 5.879794 3.690609 5.964086 6.551549 16 H 4.314609 5.939011 5.953914 3.689443 6.685364 17 H 4.314644 5.237981 5.255217 2.409200 6.421127 18 H 4.315673 3.690749 5.882341 5.951869 2.155105 19 H 4.315800 2.407239 5.175039 5.256252 1.087742 6 7 8 9 10 6 C 0.000000 7 C 5.598574 0.000000 8 C 5.741270 5.626624 0.000000 9 S 4.895926 4.844322 1.699017 0.000000 10 S 2.676284 4.913875 4.445431 3.020253 0.000000 11 C 1.377194 5.765823 5.573703 4.436381 1.699889 12 C 5.765696 1.377436 5.455306 4.379086 4.457939 13 S 4.908499 2.678882 4.380664 2.987157 3.027667 14 H 6.458520 1.087729 6.551716 5.879918 5.963804 15 H 6.721427 2.155354 6.281628 5.171308 5.269717 16 H 2.156114 6.715233 6.420780 5.237834 2.409423 17 H 1.087953 6.451893 6.685398 5.939073 3.689355 18 H 6.693216 6.553351 1.087784 2.407087 5.255552 19 H 6.429675 6.283715 2.155217 3.690721 5.951403 11 12 13 14 15 11 C 0.000000 12 C 5.599102 0.000000 13 S 4.450672 1.699488 0.000000 14 H 6.721446 2.155156 3.690608 0.000000 15 H 6.459123 1.087747 2.407534 2.513329 0.000000 16 H 1.087834 6.452248 5.255702 7.656395 7.231993 17 H 2.155762 6.715236 5.954250 7.231549 7.656502 18 H 6.429616 6.283638 5.174818 7.455176 7.018535 19 H 6.693452 6.553225 5.882297 7.018863 7.454847 16 17 18 19 16 H 0.000000 17 H 2.515663 0.000000 18 H 7.194491 7.621337 0.000000 19 H 7.621334 7.194926 2.512629 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4213126 0.4087463 0.3557642 Leave Link 202 at Wed Nov 1 15:35:15 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 2017.0527023430 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 15:35:15 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= 4.67D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:35:16 2017, MaxMem= 16106127360 cpu: 7.5 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:35:16 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= 0.007511 -0.002047 -0.007143 Rot= 1.000000 -0.000007 0.000034 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 = 0.2938 S= 0.2374 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= -3665.90733837784 Leave Link 401 at Wed Nov 1 15:35:18 2017, MaxMem= 16106127360 cpu: 31.7 elap: 2.0 (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= -3665.90931373904 DIIS: error= 7.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90931373904 IErMin= 1 ErrMin= 7.82D-04 ErrMax= 7.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.398 Goal= None Shift= 0.000 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=5.26D-02 OVMax= 4.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 1.00D+00 E= -3665.90951441146 Delta-E= -0.000200672425 Rises=F Damp=F DIIS: error= 5.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90951441146 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 5.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.134D+00 0.866D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.133D+00 0.867D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.74D-04 MaxDP=8.25D-02 DE=-2.01D-04 OVMax= 9.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.80D-04 CP: 1.01D+00 1.53D+00 E= -3665.90883179726 Delta-E= 0.000682614205 Rises=F Damp=F DIIS: error= 4.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90951441146 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-03 BMatP= 9.05D-05 IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 Coeff-Com: -0.308D-01 0.910D+00 0.121D+00 Coeff-En: 0.000D+00 0.919D+00 0.808D-01 Coeff: -0.414D-02 0.918D+00 0.862D-01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.53D-02 DE= 6.83D-04 OVMax= 4.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 1.01D+00 1.24D+00 4.55D-01 E= -3665.90945547305 Delta-E= -0.000623675789 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90951441146 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 9.05D-05 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.308D-01 0.582D+00-0.968D-01 0.546D+00 Coeff-En: 0.000D+00 0.709D+00 0.000D+00 0.291D+00 Coeff: -0.657D-02 0.682D+00-0.206D-01 0.345D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.72D-05 MaxDP=1.83D-02 DE=-6.24D-04 OVMax= 2.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.16D+00 2.08D-01 8.49D-01 E= -3665.90953430671 Delta-E= -0.000078833660 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90953430671 IErMin= 5 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 9.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.169D+00 0.274D-01-0.400D-01 0.856D+00 Coeff: -0.127D-01 0.169D+00 0.274D-01-0.400D-01 0.856D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=3.38D-03 DE=-7.88D-05 OVMax= 9.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.18D+00 2.26D-01 8.36D-01 1.58D+00 E= -3665.90953483911 Delta-E= -0.000000532400 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90953483911 IErMin= 6 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02-0.159D-01 0.469D-01-0.157D+00 0.618D+00 0.510D+00 Coeff: -0.160D-02-0.159D-01 0.469D-01-0.157D+00 0.618D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.13D-03 DE=-5.32D-07 OVMax= 5.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.20D+00 2.47D-01 8.80D-01 2.09D+00 CP: 1.01D+00 E= -3665.90953527725 Delta-E= -0.000000438141 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90953527725 IErMin= 7 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.620D-01 0.304D-01-0.110D+00 0.227D+00 0.328D+00 Coeff-Com: 0.583D+00 Coeff: 0.223D-02-0.620D-01 0.304D-01-0.110D+00 0.227D+00 0.328D+00 Coeff: 0.583D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.46D-03 DE=-4.38D-07 OVMax= 5.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.21D+00 2.72D-01 9.57D-01 2.47D+00 CP: 1.34D+00 1.32D+00 E= -3665.90953551246 Delta-E= -0.000000235207 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90953551246 IErMin= 8 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.330D-01 0.358D-03-0.318D-03-0.120D+00-0.557D-01 Coeff-Com: 0.292D+00 0.914D+00 Coeff: 0.239D-02-0.330D-01 0.358D-03-0.318D-03-0.120D+00-0.557D-01 Coeff: 0.292D+00 0.914D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=3.11D-03 DE=-2.35D-07 OVMax= 7.66D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.23D+00 3.02D-01 1.04D+00 3.00D+00 CP: 1.77D+00 2.29D+00 1.61D+00 E= -3665.90953575881 Delta-E= -0.000000246358 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90953575881 IErMin= 9 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-03 0.140D-01-0.205D-01 0.776D-01-0.280D+00-0.329D+00 Coeff-Com: -0.168D+00 0.889D+00 0.817D+00 Coeff: 0.813D-03 0.140D-01-0.205D-01 0.776D-01-0.280D+00-0.329D+00 Coeff: -0.168D+00 0.889D+00 0.817D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=3.81D-03 DE=-2.46D-07 OVMax= 9.84D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.80D-06 CP: 1.00D+00 1.26D+00 3.40D-01 1.13D+00 3.00D+00 CP: 2.36D+00 3.00D+00 3.00D+00 2.04D+00 E= -3665.90953600379 Delta-E= -0.000000244978 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90953600379 IErMin=10 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 6.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.344D-01-0.142D-01 0.587D-01-0.156D+00-0.279D+00 Coeff-Com: -0.334D+00 0.167D+00 0.748D+00 0.777D+00 Coeff: -0.856D-03 0.344D-01-0.142D-01 0.587D-01-0.156D+00-0.279D+00 Coeff: -0.334D+00 0.167D+00 0.748D+00 0.777D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.60D-03 DE=-2.45D-07 OVMax= 9.11D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.51D-06 CP: 1.01D+00 1.28D+00 3.77D-01 1.22D+00 3.00D+00 CP: 2.89D+00 3.00D+00 3.00D+00 3.00D+00 2.02D+00 E= -3665.90953616629 Delta-E= -0.000000162495 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90953616629 IErMin=11 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.213D-01 0.268D-02 0.418D-03 0.310D-01-0.616D-01 Coeff-Com: -0.178D+00-0.341D+00 0.198D+00 0.643D+00 0.686D+00 Coeff: -0.110D-02 0.213D-01 0.268D-02 0.418D-03 0.310D-01-0.616D-01 Coeff: -0.178D+00-0.341D+00 0.198D+00 0.643D+00 0.686D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.34D-03 DE=-1.62D-07 OVMax= 5.35D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.01D+00 1.30D+00 4.01D-01 1.25D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.71D+00 CP: 1.74D+00 E= -3665.90953624555 Delta-E= -0.000000079262 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90953624555 IErMin=12 ErrMin= 9.06D-06 ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.213D-01 0.135D-01-0.464D-01 0.147D+00 0.219D+00 Coeff-Com: 0.203D+00-0.244D+00-0.545D+00-0.487D+00 0.204D+00 0.156D+01 Coeff: 0.148D-03-0.213D-01 0.135D-01-0.464D-01 0.147D+00 0.219D+00 Coeff: 0.203D+00-0.244D+00-0.545D+00-0.487D+00 0.204D+00 0.156D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=3.09D-03 DE=-7.93D-08 OVMax= 6.62D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.01D+00 1.33D+00 4.29D-01 1.28D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.82D+00 2.72D+00 E= -3665.90953630660 Delta-E= -0.000000061053 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90953630660 IErMin=13 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.180D-01 0.683D-02-0.253D-01 0.794D-01 0.151D+00 Coeff-Com: 0.161D+00-0.577D-01-0.373D+00-0.486D+00-0.631D-01 0.989D+00 Coeff-Com: 0.635D+00 Coeff: 0.325D-03-0.180D-01 0.683D-02-0.253D-01 0.794D-01 0.151D+00 Coeff: 0.161D+00-0.577D-01-0.373D+00-0.486D+00-0.631D-01 0.989D+00 Coeff: 0.635D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=1.03D-03 DE=-6.11D-08 OVMax= 2.39D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.01D+00 1.33D+00 4.39D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.52D+00 E= -3665.90953631776 Delta-E= -0.000000011157 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90953631776 IErMin=14 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.492D-02-0.132D-02 0.301D-02-0.665D-02 0.229D-01 Coeff-Com: 0.366D-01 0.809D-01-0.478D-01-0.207D+00-0.182D+00 0.108D+00 Coeff-Com: 0.647D+00 0.552D+00 Coeff: 0.203D-03-0.492D-02-0.132D-02 0.301D-02-0.665D-02 0.229D-01 Coeff: 0.366D-01 0.809D-01-0.478D-01-0.207D+00-0.182D+00 0.108D+00 Coeff: 0.647D+00 0.552D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=6.51D-04 DE=-1.12D-08 OVMax= 1.66D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.01D+00 1.34D+00 4.45D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.89D+00 2.04D+00 E= -3665.90953632401 Delta-E= -0.000000006250 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90953632401 IErMin=15 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-04 0.808D-02-0.465D-02 0.166D-01-0.487D-01-0.731D-01 Coeff-Com: -0.758D-01 0.854D-01 0.192D+00 0.149D+00-0.823D-01-0.487D+00 Coeff-Com: 0.364D-01 0.315D+00 0.971D+00 Coeff: -0.943D-04 0.808D-02-0.465D-02 0.166D-01-0.487D-01-0.731D-01 Coeff: -0.758D-01 0.854D-01 0.192D+00 0.149D+00-0.823D-01-0.487D+00 Coeff: 0.364D-01 0.315D+00 0.971D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=4.37D-04 DE=-6.25D-09 OVMax= 1.26D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.01D+00 1.34D+00 4.49D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.15D+00 2.83D+00 1.53D+00 E= -3665.90953632764 Delta-E= -0.000000003632 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90953632764 IErMin=16 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 7.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.596D-02-0.195D-02 0.761D-02-0.231D-01-0.477D-01 Coeff-Com: -0.528D-01 0.260D-01 0.122D+00 0.142D+00-0.411D-03-0.307D+00 Coeff-Com: -0.165D+00 0.151D-01 0.525D+00 0.754D+00 Coeff: -0.120D-03 0.596D-02-0.195D-02 0.761D-02-0.231D-01-0.477D-01 Coeff: -0.528D-01 0.260D-01 0.122D+00 0.142D+00-0.411D-03-0.307D+00 Coeff: -0.165D+00 0.151D-01 0.525D+00 0.754D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.53D-04 DE=-3.63D-09 OVMax= 6.09D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.01D+00 1.34D+00 4.50D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.25D+00 3.00D+00 1.85D+00 CP: 1.88D+00 E= -3665.90953632924 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90953632924 IErMin=17 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04-0.812D-03 0.144D-02-0.498D-02 0.138D-01 0.924D-02 Coeff-Com: 0.971D-02-0.306D-01-0.277D-01 0.760D-02 0.412D-01 0.769D-01 Coeff-Com: -0.129D+00-0.166D+00-0.194D+00 0.482D+00 0.911D+00 Coeff: -0.266D-04-0.812D-03 0.144D-02-0.498D-02 0.138D-01 0.924D-02 Coeff: 0.971D-02-0.306D-01-0.277D-01 0.760D-02 0.412D-01 0.769D-01 Coeff: -0.129D+00-0.166D+00-0.194D+00 0.482D+00 0.911D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=7.90D-05 DE=-1.60D-09 OVMax= 6.10D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.01D+00 1.34D+00 4.51D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.33D+00 3.00D+00 2.14D+00 CP: 3.00D+00 2.53D+00 E= -3665.90953633086 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90953633086 IErMin=18 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.256D-02 0.146D-02-0.545D-02 0.154D-01 0.207D-01 Coeff-Com: 0.242D-01-0.268D-01-0.570D-01-0.462D-01 0.234D-01 0.154D+00 Coeff-Com: -0.148D-01-0.951D-01-0.280D+00 0.127D-01 0.476D+00 0.800D+00 Coeff: 0.300D-04-0.256D-02 0.146D-02-0.545D-02 0.154D-01 0.207D-01 Coeff: 0.242D-01-0.268D-01-0.570D-01-0.462D-01 0.234D-01 0.154D+00 Coeff: -0.148D-01-0.951D-01-0.280D+00 0.127D-01 0.476D+00 0.800D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=2.71D-05 DE=-1.62D-09 OVMax= 4.39D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.01D+00 1.34D+00 4.51D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.37D+00 3.00D+00 2.32D+00 CP: 3.00D+00 3.00D+00 2.34D+00 E= -3665.90953633189 Delta-E= -0.000000001032 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90953633189 IErMin=19 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04-0.908D-03-0.817D-04 0.294D-03-0.124D-02 0.510D-02 Coeff-Com: 0.735D-02 0.431D-02-0.129D-01-0.334D-01-0.119D-01 0.335D-01 Coeff-Com: 0.833D-01 0.674D-01-0.167D-01-0.331D+00-0.392D+00 0.384D+00 Coeff-Com: 0.121D+01 Coeff: 0.426D-04-0.908D-03-0.817D-04 0.294D-03-0.124D-02 0.510D-02 Coeff: 0.735D-02 0.431D-02-0.129D-01-0.334D-01-0.119D-01 0.335D-01 Coeff: 0.833D-01 0.674D-01-0.167D-01-0.331D+00-0.392D+00 0.384D+00 Coeff: 0.121D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=4.27D-05 DE=-1.03D-09 OVMax= 6.80D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.01D+00 1.34D+00 4.51D-01 1.29D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.43D+00 3.00D+00 2.59D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.71D+00 E= -3665.90953633358 Delta-E= -0.000000001693 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953633358 IErMin=20 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-05 0.227D-02-0.173D-02 0.657D-02-0.190D-01-0.191D-01 Coeff-Com: -0.215D-01 0.343D-01 0.581D-01 0.283D-01-0.303D-01-0.167D+00 Coeff-Com: 0.663D-01 0.152D+00 0.309D+00-0.188D+00-0.800D+00-0.826D+00 Coeff-Com: 0.661D+00 0.175D+01 Coeff: -0.180D-05 0.227D-02-0.173D-02 0.657D-02-0.190D-01-0.191D-01 Coeff: -0.215D-01 0.343D-01 0.581D-01 0.283D-01-0.303D-01-0.167D+00 Coeff: 0.663D-01 0.152D+00 0.309D+00-0.188D+00-0.800D+00-0.826D+00 Coeff: 0.661D+00 0.175D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=8.43D-05 DE=-1.69D-09 OVMax= 1.40D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90953633666 Delta-E= -0.000000003074 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953633666 IErMin=20 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.422D-03-0.568D-03 0.347D-02 0.249D-02-0.164D-02 Coeff-Com: -0.663D-02 0.820D-02 0.230D-01 0.173D-01-0.477D-01-0.856D-01 Coeff-Com: -0.541D-01 0.682D-01 0.362D+00 0.209D+00-0.101D+01-0.137D+01 Coeff-Com: 0.127D+01 0.162D+01 Coeff: -0.322D-04 0.422D-03-0.568D-03 0.347D-02 0.249D-02-0.164D-02 Coeff: -0.663D-02 0.820D-02 0.230D-01 0.173D-01-0.477D-01-0.856D-01 Coeff: -0.541D-01 0.682D-01 0.362D+00 0.209D+00-0.101D+01-0.137D+01 Coeff: 0.127D+01 0.162D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=1.33D-04 DE=-3.07D-09 OVMax= 2.22D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 E= -3665.90953634059 Delta-E= -0.000000003929 Rises=F Damp=F DIIS: error= 9.49D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953634059 IErMin=20 ErrMin= 9.49D-07 ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.115D-03 0.248D-03-0.329D-02-0.666D-02-0.501D-02 Coeff-Com: 0.549D-02 0.110D-01 0.111D-01 0.942D-02-0.329D-01-0.386D-01 Coeff-Com: -0.450D-01 0.103D+00 0.312D+00 0.426D+00-0.316D+00-0.135D+01 Coeff-Com: -0.773D-01 0.200D+01 Coeff: 0.295D-03-0.115D-03 0.248D-03-0.329D-02-0.666D-02-0.501D-02 Coeff: 0.549D-02 0.110D-01 0.111D-01 0.942D-02-0.329D-01-0.386D-01 Coeff: -0.450D-01 0.103D+00 0.312D+00 0.426D+00-0.316D+00-0.135D+01 Coeff: -0.773D-01 0.200D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.76D-04 DE=-3.93D-09 OVMax= 2.92D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 2.30D+00 E= -3665.90953634436 Delta-E= -0.000000003773 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953634436 IErMin=20 ErrMin= 5.63D-07 ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 7.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03-0.926D-03-0.183D-02 0.414D-03 0.719D-02-0.695D-02 Coeff-Com: -0.210D-01-0.159D-01 0.425D-01 0.566D-01 0.287D-01-0.700D-01 Coeff-Com: -0.205D+00 0.349D-02 0.861D+00 0.719D+00-0.138D+01-0.104D+01 Coeff-Com: 0.684D+00 0.134D+01 Coeff: -0.612D-03-0.926D-03-0.183D-02 0.414D-03 0.719D-02-0.695D-02 Coeff: -0.210D-01-0.159D-01 0.425D-01 0.566D-01 0.287D-01-0.700D-01 Coeff: -0.205D+00 0.349D-02 0.861D+00 0.719D+00-0.138D+01-0.104D+01 Coeff: 0.684D+00 0.134D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=1.34D-04 DE=-3.77D-09 OVMax= 2.22D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 3.00D+00 1.85D+00 E= -3665.90953634602 Delta-E= -0.000000001664 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953634602 IErMin=20 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.262D-02-0.248D-03 0.492D-02-0.966D-03-0.692D-02 Coeff-Com: -0.160D-01 0.147D-01 0.400D-01 0.279D-01-0.225D-01-0.180D+00 Coeff-Com: -0.109D+00 0.447D+00 0.605D+00-0.292D+00-0.650D+00-0.756D+00 Coeff-Com: 0.105D+01 0.848D+00 Coeff: 0.353D-03-0.262D-02-0.248D-03 0.492D-02-0.966D-03-0.692D-02 Coeff: -0.160D-01 0.147D-01 0.400D-01 0.279D-01-0.225D-01-0.180D+00 Coeff: -0.109D+00 0.447D+00 0.605D+00-0.292D+00-0.650D+00-0.756D+00 Coeff: 0.105D+01 0.848D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=8.78D-05 DE=-1.66D-09 OVMax= 1.46D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 3.00D+00 2.18D+00 3.00D+00 E= -3665.90953634645 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953634645 IErMin=20 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03 0.134D-02 0.325D-02-0.196D-03-0.598D-02-0.110D-01 Coeff-Com: 0.579D-02 0.318D-01 0.286D-01 0.106D-01-0.140D+00-0.183D+00 Coeff-Com: 0.711D-01 0.340D+00 0.252D+00-0.128D+00-0.715D+00 0.133D+00 Coeff-Com: 0.478D+00 0.827D+00 Coeff: -0.782D-03 0.134D-02 0.325D-02-0.196D-03-0.598D-02-0.110D-01 Coeff: 0.579D-02 0.318D-01 0.286D-01 0.106D-01-0.140D+00-0.183D+00 Coeff: 0.711D-01 0.340D+00 0.252D+00-0.128D+00-0.715D+00 0.133D+00 Coeff: 0.478D+00 0.827D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=3.76D-05 DE=-4.27D-10 OVMax= 6.28D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 3.00D+00 2.24D+00 3.00D+00 3.00D+00 E= -3665.90953634662 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953634662 IErMin=20 ErrMin= 3.53D-08 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-13 BMatP= 8.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03 0.169D-02-0.123D-03-0.334D-02-0.395D-02-0.745D-03 Coeff-Com: 0.116D-01 0.126D-01 0.124D-01-0.346D-01-0.752D-01-0.624D-01 Coeff-Com: 0.604D-01 0.185D+00 0.345D-01-0.219D+00-0.486D-01 0.972D-01 Coeff-Com: 0.301D+00 0.731D+00 Coeff: 0.755D-03 0.169D-02-0.123D-03-0.334D-02-0.395D-02-0.745D-03 Coeff: 0.116D-01 0.126D-01 0.124D-01-0.346D-01-0.752D-01-0.624D-01 Coeff: 0.604D-01 0.185D+00 0.345D-01-0.219D+00-0.486D-01 0.972D-01 Coeff: 0.301D+00 0.731D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=5.73D-06 DE=-1.69D-10 OVMax= 7.38D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 3.00D+00 2.29D+00 3.00D+00 3.00D+00 CP: 1.17D+00 E= -3665.90953634661 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90953634662 IErMin=19 ErrMin= 3.53D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 8.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.372D-03 0.744D-03 0.180D-02-0.296D-02-0.628D-02 Coeff-Com: -0.424D-02 0.295D-02 0.330D-01 0.237D-01-0.675D-01-0.848D-01 Coeff-Com: 0.414D-01 0.664D-01 0.786D-01-0.740D-01-0.810D-01-0.519D-01 Coeff-Com: 0.434D+00 0.690D+00 Coeff: -0.168D-03 0.372D-03 0.744D-03 0.180D-02-0.296D-02-0.628D-02 Coeff: -0.424D-02 0.295D-02 0.330D-01 0.237D-01-0.675D-01-0.848D-01 Coeff: 0.414D-01 0.664D-01 0.786D-01-0.740D-01-0.810D-01-0.519D-01 Coeff: 0.434D+00 0.690D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.45D-06 DE= 7.28D-12 OVMax= 2.50D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 3.00D+00 2.32D+00 3.00D+00 3.00D+00 CP: 1.22D+00 1.32D+00 E= -3665.90953634658 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90953634662 IErMin=20 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 4.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03 0.730D-03 0.163D-02-0.170D-02-0.662D-02-0.536D-02 Coeff-Com: 0.244D-03 0.291D-01 0.286D-01-0.399D-01-0.712D-01 0.120D-01 Coeff-Com: 0.457D-01 0.669D-01-0.433D-01-0.601D-01-0.609D-01 0.140D+00 Coeff-Com: 0.387D+00 0.577D+00 Coeff: 0.205D-03 0.730D-03 0.163D-02-0.170D-02-0.662D-02-0.536D-02 Coeff: 0.244D-03 0.291D-01 0.286D-01-0.399D-01-0.712D-01 0.120D-01 Coeff: 0.457D-01 0.669D-01-0.433D-01-0.601D-01-0.609D-01 0.140D+00 Coeff: 0.387D+00 0.577D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.38D-06 DE= 2.82D-11 OVMax= 6.86D-07 Cycle 29 Pass 1 IDiag 1: RMSU= 5.40D-09 CP: 1.00D+00 3.00D+00 2.31D+00 3.00D+00 3.00D+00 CP: 1.24D+00 1.39D+00 1.07D+00 E= -3665.90953634662 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90953634662 IErMin=20 ErrMin= 1.95D-08 ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-14 BMatP= 1.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05 0.219D-03 0.337D-03-0.305D-03-0.463D-03-0.921D-03 Coeff-Com: 0.103D-03 0.126D-02 0.207D-02 0.178D-02 0.446D-03-0.420D-02 Coeff-Com: -0.830D-02 0.144D-01 0.362D-02-0.176D-01-0.121D+00-0.588D-01 Coeff-Com: 0.328D+00 0.859D+00 Coeff: 0.121D-05 0.219D-03 0.337D-03-0.305D-03-0.463D-03-0.921D-03 Coeff: 0.103D-03 0.126D-02 0.207D-02 0.178D-02 0.446D-03-0.420D-02 Coeff: -0.830D-02 0.144D-01 0.362D-02-0.176D-01-0.121D+00-0.588D-01 Coeff: 0.328D+00 0.859D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=1.42D-06 DE=-3.37D-11 OVMax= 4.18D-07 Cycle 30 Pass 1 IDiag 1: RMSU= 4.17D-09 CP: 1.00D+00 3.00D+00 2.30D+00 3.00D+00 3.00D+00 CP: 1.24D+00 1.45D+00 1.13D+00 1.90D+00 E= -3665.90953634657 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -3665.90953634662 IErMin=20 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-14 BMatP= 5.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-04 0.210D-03 0.394D-03 0.278D-03-0.146D-03-0.246D-02 Coeff-Com: -0.258D-02 0.412D-02 0.952D-02 0.699D-04-0.108D-01-0.145D-01 Coeff-Com: 0.235D-01 0.114D-01-0.145D-01-0.146D+00-0.162D+00 0.104D+00 Coeff-Com: 0.615D+00 0.584D+00 Coeff: -0.656D-04 0.210D-03 0.394D-03 0.278D-03-0.146D-03-0.246D-02 Coeff: -0.258D-02 0.412D-02 0.952D-02 0.699D-04-0.108D-01-0.145D-01 Coeff: 0.235D-01 0.114D-01-0.145D-01-0.146D+00-0.162D+00 0.104D+00 Coeff: 0.615D+00 0.584D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=4.38D-07 DE= 4.37D-11 OVMax= 4.42D-07 SCF Done: E(UB3LYP) = -3665.90953635 A.U. after 30 cycles NFock= 30 Conv=0.64D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2789 S= 0.2272 = 0.000000000000E+00 KE= 3.658226227327D+03 PE=-1.273198904042D+04 EE= 3.390800574407D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2789, after 0.0044 Leave Link 502 at Wed Nov 1 15:38:31 2017, MaxMem= 16106127360 cpu: 3091.0 elap: 193.3 (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 15:38:31 2017, MaxMem= 16106127360 cpu: 5.2 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 15:38:31 2017, MaxMem= 16106127360 cpu: 0.4 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 15:38:48 2017, MaxMem= 16106127360 cpu: 260.2 elap: 16.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.87443808D-02-1.76266937D-02-2.31143312D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000077063 0.000056035 -0.000064713 2 16 -0.000257434 -0.000134700 0.000018943 3 16 -0.000061992 0.000184731 -0.000095973 4 16 0.000180951 -0.000115577 -0.000033326 5 6 0.000288645 0.000079745 0.000264212 6 6 -0.000314227 0.000183236 0.000082377 7 6 0.000118311 -0.000160125 0.000237142 8 6 0.000081996 0.000157324 -0.000488335 9 16 -0.000209089 -0.000187034 0.000267663 10 16 -0.000038037 -0.000002736 -0.000066524 11 6 0.000060742 -0.000005430 0.000106963 12 6 -0.000076789 -0.000109046 -0.000165111 13 16 0.000014296 0.000180995 0.000046306 14 1 -0.000027961 -0.000024792 -0.000053151 15 1 0.000001200 -0.000032080 0.000024169 16 1 0.000037286 -0.000031024 -0.000033053 17 1 0.000104170 -0.000066872 -0.000035047 18 1 0.000020758 0.000005526 0.000035694 19 1 0.000000110 0.000021823 -0.000048237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488335 RMS 0.000141344 Leave Link 716 at Wed Nov 1 15:38:48 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 0.000350188 RMS 0.000061614 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 = .61614D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.70D-05 DEPred=-7.91D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 5.0454D-01 1.2975D-01 Trust test= 2.15D+00 RLast= 4.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00630 0.01579 0.01752 0.01983 0.01992 Eigenvalues --- 0.02022 0.02047 0.02061 0.02149 0.02214 Eigenvalues --- 0.02215 0.02220 0.05537 0.06529 0.06584 Eigenvalues --- 0.07168 0.08218 0.09311 0.10487 0.10637 Eigenvalues --- 0.10670 0.11026 0.11612 0.13629 0.14265 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16289 0.16497 0.22343 0.22344 0.22491 Eigenvalues --- 0.22792 0.33184 0.34355 0.34540 0.34579 Eigenvalues --- 0.34659 0.34667 0.34706 0.34737 0.34889 Eigenvalues --- 0.35268 0.35509 0.37626 0.47106 0.47141 Eigenvalues --- 0.48782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.17704501D-06. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9728680978D-03 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 2.37D-07 Info= 0 Equed=N FErr= 3.28D-12 BErr= 1.06D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.47952 -0.71766 0.22185 0.08873 -0.07244 Iteration 1 RMS(Cart)= 0.00232933 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ITry= 1 IFail=0 DXMaxC= 9.32D-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 4.41441 -0.00006 -0.00129 -0.00003 -0.00132 4.41308 R2 4.41157 -0.00001 -0.00071 0.00026 -0.00045 4.41112 R3 4.40033 -0.00009 -0.00049 -0.00027 -0.00076 4.39957 R4 4.41421 -0.00005 -0.00117 0.00001 -0.00117 4.41305 R5 4.39937 -0.00003 -0.00029 0.00012 -0.00017 4.39919 R6 4.41193 -0.00004 -0.00098 0.00014 -0.00085 4.41108 R7 3.21108 0.00025 0.00081 0.00014 0.00095 3.21203 R8 3.21141 0.00021 0.00072 0.00004 0.00076 3.21217 R9 3.21150 0.00017 0.00042 0.00005 0.00047 3.21197 R10 2.60336 -0.00019 -0.00033 -0.00021 -0.00053 2.60282 R11 2.05553 0.00005 0.00011 0.00003 0.00013 2.05567 R12 2.60252 0.00009 0.00037 -0.00009 0.00028 2.60280 R13 2.05593 -0.00012 -0.00028 -0.00010 -0.00039 2.05554 R14 2.60298 -0.00009 -0.00016 -0.00009 -0.00025 2.60273 R15 2.05551 0.00005 0.00016 -0.00001 0.00014 2.05566 R16 3.21068 0.00035 0.00118 0.00013 0.00131 3.21199 R17 2.05561 0.00003 0.00009 -0.00003 0.00006 2.05567 R18 3.21232 -0.00001 -0.00009 -0.00011 -0.00020 3.21212 R19 2.05571 -0.00006 -0.00022 0.00005 -0.00017 2.05553 R20 3.21157 0.00016 0.00057 0.00003 0.00060 3.21217 R21 2.05554 0.00004 0.00010 0.00001 0.00011 2.05565 A1 1.38793 0.00000 0.00054 0.00003 0.00057 1.38850 A2 1.40883 0.00000 -0.00024 0.00009 -0.00016 1.40867 A3 1.45974 0.00002 0.00027 0.00001 0.00028 1.46002 A4 2.38530 0.00000 -0.00026 0.00002 -0.00024 2.38506 A5 2.35626 0.00002 0.00112 0.00001 0.00113 2.35739 A6 1.41314 -0.00001 -0.00047 -0.00002 -0.00049 1.41265 A7 2.35641 0.00001 0.00100 -0.00006 0.00093 2.35735 A8 2.39169 -0.00002 -0.00075 -0.00006 -0.00081 2.39088 A9 1.45957 0.00001 0.00014 -0.00002 0.00012 1.45969 A10 2.38546 0.00001 -0.00022 0.00015 -0.00008 2.38538 A11 1.45883 -0.00002 -0.00023 -0.00007 -0.00030 1.45853 A12 2.39171 -0.00002 -0.00077 -0.00010 -0.00087 2.39084 A13 1.40879 0.00001 -0.00013 0.00008 -0.00005 1.40874 A14 1.38787 -0.00000 0.00056 -0.00006 0.00051 1.38837 A15 1.41341 -0.00001 -0.00049 -0.00001 -0.00050 1.41291 A16 1.87484 0.00003 0.00018 -0.00003 0.00015 1.87499 A17 1.87572 0.00000 0.00010 -0.00006 0.00005 1.87577 A18 1.87942 0.00007 0.00048 0.00013 0.00060 1.88002 A19 2.10736 -0.00001 -0.00018 0.00004 -0.00014 2.10721 A20 2.05605 -0.00002 0.00027 -0.00039 -0.00012 2.05592 A21 2.11977 0.00003 -0.00008 0.00035 0.00027 2.12004 A22 2.10372 -0.00010 -0.00052 -0.00010 -0.00062 2.10310 A23 2.05839 -0.00001 0.00012 -0.00025 -0.00013 2.05827 A24 2.12107 0.00011 0.00039 0.00036 0.00075 2.12182 A25 2.10667 -0.00001 -0.00019 0.00005 -0.00014 2.10653 A26 2.05651 -0.00003 0.00006 -0.00033 -0.00027 2.05624 A27 2.12000 0.00005 0.00013 0.00028 0.00041 2.12041 A28 2.10759 -0.00004 -0.00034 -0.00000 -0.00035 2.10724 A29 2.11953 0.00005 0.00002 0.00045 0.00047 2.11999 A30 2.05606 -0.00001 0.00033 -0.00045 -0.00012 2.05594 A31 1.87490 0.00001 0.00011 -0.00002 0.00010 1.87500 A32 1.87971 0.00006 0.00041 0.00002 0.00042 1.88013 A33 2.10308 -0.00001 -0.00013 0.00003 -0.00010 2.10298 A34 2.12183 0.00002 0.00004 0.00013 0.00017 2.12200 A35 2.05827 -0.00001 0.00010 -0.00016 -0.00007 2.05820 A36 2.10674 -0.00002 -0.00023 0.00004 -0.00019 2.10655 A37 2.12030 0.00001 -0.00007 0.00020 0.00013 2.12044 A38 2.05613 0.00001 0.00030 -0.00024 0.00006 2.05619 A39 1.87555 0.00003 0.00023 -0.00001 0.00022 1.87577 D1 -2.38971 -0.00001 -0.00194 0.00001 -0.00193 -2.39164 D2 2.45463 -0.00000 -0.00142 0.00004 -0.00138 2.45325 D3 0.02063 -0.00001 -0.00117 -0.00008 -0.00125 0.01938 D4 1.22882 0.00002 -0.00092 0.00006 -0.00087 1.22796 D5 -1.17073 -0.00001 -0.00174 0.00000 -0.00174 -1.17247 D6 2.38517 0.00002 0.00251 -0.00008 0.00242 2.38759 D7 -2.46430 0.00002 0.00226 0.00001 0.00227 -2.46204 D8 1.16601 -0.00000 0.00204 -0.00017 0.00187 1.16788 D9 -1.23690 -0.00001 0.00176 -0.00009 0.00167 -1.23523 D10 -0.02507 0.00000 0.00155 -0.00009 0.00146 -0.02361 D11 -2.42952 -0.00001 -0.00030 -0.00009 -0.00038 -2.42990 D12 2.44416 -0.00001 -0.00095 -0.00011 -0.00105 2.44311 D13 -1.20237 0.00002 -0.00004 -0.00004 -0.00008 -1.20246 D14 0.00467 0.00000 -0.00040 -0.00007 -0.00047 0.00420 D15 1.21561 -0.00002 -0.00103 -0.00011 -0.00114 1.21447 D16 -0.02061 0.00001 0.00117 0.00004 0.00120 -0.01941 D17 1.17076 0.00002 0.00177 0.00013 0.00190 1.17266 D18 -1.22878 -0.00001 0.00111 -0.00004 0.00107 -1.22771 D19 -2.45446 0.00001 0.00150 0.00005 0.00155 -2.45291 D20 2.38958 0.00002 0.00206 0.00006 0.00213 2.39171 D21 1.20250 -0.00002 -0.00007 0.00004 -0.00003 1.20247 D22 -1.21520 0.00002 0.00104 0.00008 0.00112 -1.21408 D23 -0.00468 -0.00000 0.00044 0.00000 0.00044 -0.00424 D24 2.42969 0.00001 0.00033 0.00015 0.00048 2.43017 D25 -2.44409 0.00001 0.00099 0.00008 0.00108 -2.44301 D26 -1.16615 -0.00000 -0.00191 -0.00003 -0.00194 -1.16809 D27 0.02511 -0.00000 -0.00152 -0.00002 -0.00153 0.02358 D28 1.23651 0.00000 -0.00168 -0.00002 -0.00169 1.23481 D29 -2.38532 -0.00001 -0.00233 0.00002 -0.00231 -2.38763 D30 2.46423 -0.00002 -0.00220 -0.00008 -0.00227 2.46196 D31 -0.01791 0.00001 0.00102 0.00013 0.00115 -0.01676 D32 3.11973 0.00001 0.00109 0.00013 0.00121 3.12095 D33 0.02168 0.00000 -0.00139 0.00023 -0.00117 0.02051 D34 -3.11511 -0.00001 -0.00124 -0.00008 -0.00132 -3.11643 D35 -0.00402 -0.00000 0.00029 0.00016 0.00045 -0.00357 D36 3.13662 0.00000 0.00046 -0.00003 0.00043 3.13705 D37 0.00004 -0.00000 -0.00000 -0.00011 -0.00011 -0.00007 D38 3.13768 -0.00000 -0.00007 0.00000 -0.00006 3.13762 D39 -3.13746 -0.00001 -0.00007 -0.00010 -0.00018 -3.13764 D40 0.00018 -0.00000 -0.00014 0.00001 -0.00013 0.00005 D41 -0.00003 -0.00000 0.00009 -0.00018 -0.00009 -0.00011 D42 3.14058 0.00000 0.00007 -0.00004 0.00003 3.14061 D43 -3.14064 -0.00000 -0.00008 0.00002 -0.00006 -3.14070 D44 -0.00004 0.00000 -0.00011 0.00016 0.00006 0.00002 D45 0.00011 -0.00000 0.00008 -0.00027 -0.00019 -0.00008 D46 -3.13643 -0.00001 -0.00019 -0.00009 -0.00028 -3.13671 D47 3.13671 0.00000 -0.00008 0.00005 -0.00003 3.13668 D48 0.00017 -0.00000 -0.00035 0.00023 -0.00012 0.00005 D49 0.01786 -0.00000 -0.00101 0.00003 -0.00099 0.01687 D50 -3.11993 -0.00001 -0.00096 -0.00008 -0.00104 -3.12096 D51 0.00406 0.00000 -0.00043 0.00010 -0.00033 0.00373 D52 -3.13657 -0.00000 -0.00041 -0.00004 -0.00045 -3.13702 D53 -0.02183 0.00000 0.00127 0.00016 0.00144 -0.02039 D54 3.11490 0.00001 0.00154 -0.00001 0.00152 3.11642 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009317 0.001800 NO RMS Displacement 0.002329 0.001200 NO Predicted change in Energy=-1.055402D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:38:48 2017, MaxMem= 16106127360 cpu: 0.5 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 20.281164 26.016960 -4.491508 2 16 0 20.980885 26.867020 -6.550982 3 16 0 19.635670 24.277894 -5.908471 4 16 0 18.258370 26.889397 -5.244799 5 6 0 22.519468 27.552380 -6.322646 6 6 0 17.490383 27.631040 -3.922247 7 6 0 20.065090 22.817340 -5.152349 8 6 0 23.112867 27.551872 -5.079673 9 16 0 22.322772 26.865987 -3.740147 10 16 0 19.594999 26.888995 -2.445025 11 6 0 18.083751 27.630963 -2.679274 12 6 0 20.658431 22.817011 -3.909404 13 16 0 20.976747 24.277134 -3.099434 14 1 0 19.859631 21.890903 -5.684159 15 1 0 20.942605 21.890322 -3.415632 16 1 0 17.608525 28.101001 -1.821133 17 1 0 16.524318 28.101212 -4.092102 18 1 0 24.098509 27.983862 -4.920810 19 1 0 23.015809 27.984731 -7.188704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.335303 0.000000 3 S 2.334266 2.987641 0.000000 4 S 2.328151 3.019718 3.026114 0.000000 5 C 3.274231 1.699734 4.382932 4.445026 0.000000 6 C 3.273801 4.435942 4.448700 1.699701 5.573132 7 C 3.274289 4.381183 1.699806 4.455831 5.460236 8 C 3.274207 2.679388 4.847343 4.902272 1.377354 9 S 2.335284 3.114716 4.315133 4.334038 2.679389 10 S 2.327952 4.333595 4.337622 3.102469 4.901892 11 C 3.273808 4.895622 4.907060 2.676253 5.740725 12 C 3.274271 4.846079 2.678896 4.912016 5.631245 13 S 2.334245 4.315172 3.112743 4.337750 4.847300 14 H 4.315606 5.174006 2.407945 5.267070 6.287664 15 H 4.315571 5.882126 3.690911 5.961688 6.557144 16 H 4.314757 5.938602 5.952462 3.689413 6.684457 17 H 4.314803 5.237395 5.253330 2.409178 6.420153 18 H 4.315683 3.691121 5.884437 5.950633 2.155155 19 H 4.315701 2.407672 5.177352 5.254688 1.087813 6 7 8 9 10 6 C 0.000000 7 C 5.595889 0.000000 8 C 5.740926 5.631165 0.000000 9 S 4.895962 4.845924 1.699711 0.000000 10 S 2.676233 4.912124 4.444791 3.019704 0.000000 11 C 1.377341 5.763052 5.573165 4.436207 1.699782 12 C 5.762948 1.377303 5.460100 4.380969 4.456046 13 S 4.907182 2.678913 4.382723 2.987383 3.026433 14 H 6.454986 1.087806 6.557096 5.881982 5.961790 15 H 6.717911 2.155361 6.287465 5.173723 5.267338 16 H 2.156269 6.711839 6.420078 5.237557 2.409208 17 H 1.087747 6.448294 6.684762 5.938999 3.689365 18 H 6.692454 6.558584 1.087816 2.407665 5.254507 19 H 6.428466 6.289310 2.155180 3.691129 5.950216 11 12 13 14 15 11 C 0.000000 12 C 5.596100 0.000000 13 S 4.449059 1.699805 0.000000 14 H 6.717989 2.155345 3.690914 0.000000 15 H 6.455248 1.087804 2.407907 2.513772 0.000000 16 H 1.087742 6.448516 5.253659 7.652174 7.227106 17 H 2.156165 6.711710 5.952569 7.226818 7.652060 18 H 6.428556 6.289151 5.177126 7.461563 7.025419 19 H 6.692182 6.558687 5.884401 7.025657 7.461640 16 17 18 19 16 H 0.000000 17 H 2.516506 0.000000 18 H 7.193164 7.620294 0.000000 19 H 7.619912 7.193189 2.513083 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4210786 0.4091024 0.3557934 Leave Link 202 at Wed Nov 1 15:38:48 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 2017.2038927040 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 15:38:48 2017, MaxMem= 16106127360 cpu: 1.0 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= 4.67D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:38:48 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:38:49 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= 0.001110 0.000094 -0.001000 Rot= 1.000000 -0.000001 0.000001 0.000007 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 = 0.2788 S= 0.2272 Leave Link 401 at Wed Nov 1 15:38:49 2017, MaxMem= 16106127360 cpu: 6.0 elap: 0.4 (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= -3665.90952652153 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90952652153 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.398 Goal= None Shift= 0.000 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=6.66D-05 MaxDP=1.53D-02 OVMax= 9.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 1.00D+00 E= -3665.90953616216 Delta-E= -0.000009640628 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90953616216 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-06 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.214D+00 0.786D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.214D+00 0.786D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.57D-05 MaxDP=2.10D-02 DE=-9.64D-06 OVMax= 2.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.46D-05 CP: 1.00D+00 1.74D+00 E= -3665.90949282578 Delta-E= 0.000043336377 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90953616216 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 6.74D-06 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.232D-01 0.894D+00 0.129D+00 Coeff-En: 0.000D+00 0.907D+00 0.927D-01 Coeff: -0.548D-02 0.904D+00 0.101D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=1.18D-02 DE= 4.33D-05 OVMax= 1.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 1.33D+00 4.41D-01 E= -3665.90953342438 Delta-E= -0.000040598598 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90953616216 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 6.74D-06 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: -0.309D-01 0.585D+00-0.588D-01 0.505D+00 Coeff-En: 0.000D+00 0.664D+00 0.000D+00 0.336D+00 Coeff: -0.112D-01 0.635D+00-0.213D-01 0.397D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.80D-03 DE=-4.06D-05 OVMax= 7.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.23D+00 2.21D-01 6.75D-01 E= -3665.90953755534 Delta-E= -0.000004130963 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90953755534 IErMin= 5 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.198D+00-0.261D-01 0.169D+00 0.673D+00 Coeff: -0.144D-01 0.198D+00-0.261D-01 0.169D+00 0.673D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=6.79D-04 DE=-4.13D-06 OVMax= 2.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 1.25D+00 2.36D-01 7.65D-01 1.23D+00 E= -3665.90953757820 Delta-E= -0.000000022859 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90953757820 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.165D-01-0.310D-02 0.164D-01 0.469D+00 0.505D+00 Coeff: -0.314D-02 0.165D-01-0.310D-02 0.164D-01 0.469D+00 0.505D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=4.57D-04 DE=-2.29D-08 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.53D-07 CP: 1.00D+00 1.27D+00 2.52D-01 8.01D-01 1.64D+00 CP: 9.79D-01 E= -3665.90953759969 Delta-E= -0.000000021486 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90953759969 IErMin= 7 ErrMin= 7.57D-06 ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.585D-01 0.784D-02-0.444D-01 0.138D+00 0.347D+00 Coeff-Com: 0.608D+00 Coeff: 0.233D-02-0.585D-01 0.784D-02-0.444D-01 0.138D+00 0.347D+00 Coeff: 0.608D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=6.01D-04 DE=-2.15D-08 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 1.00D+00 1.28D+00 2.76D-01 8.79D-01 1.95D+00 CP: 1.35D+00 1.29D+00 E= -3665.90953761248 Delta-E= -0.000000012795 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90953761248 IErMin= 8 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.402D-01 0.533D-02-0.277D-01-0.924D-01-0.246D-01 Coeff-Com: 0.287D+00 0.890D+00 Coeff: 0.284D-02-0.402D-01 0.533D-02-0.277D-01-0.924D-01-0.246D-01 Coeff: 0.287D+00 0.890D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=6.32D-04 DE=-1.28D-08 OVMax= 1.61D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.30D+00 2.98D-01 9.52D-01 2.35D+00 CP: 1.75D+00 2.20D+00 1.60D+00 E= -3665.90953762387 Delta-E= -0.000000011387 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90953762387 IErMin= 9 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02 0.451D-02 0.202D-03 0.482D-02-0.181D+00-0.309D+00 Coeff-Com: -0.189D+00 0.822D+00 0.847D+00 Coeff: 0.106D-02 0.451D-02 0.202D-03 0.482D-02-0.181D+00-0.309D+00 Coeff: -0.189D+00 0.822D+00 0.847D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=7.90D-04 DE=-1.14D-08 OVMax= 2.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.41D-07 CP: 1.00D+00 1.33D+00 3.28D-01 1.05D+00 2.85D+00 CP: 2.28D+00 3.00D+00 3.00D+00 1.59D+00 E= -3665.90953763531 Delta-E= -0.000000011443 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90953763531 IErMin=10 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.274D-01-0.283D-03 0.153D-01-0.100D+00-0.286D+00 Coeff-Com: -0.325D+00 0.201D+00 0.781D+00 0.687D+00 Coeff: -0.699D-03 0.274D-01-0.283D-03 0.153D-01-0.100D+00-0.286D+00 Coeff: -0.325D+00 0.201D+00 0.781D+00 0.687D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=6.68D-04 DE=-1.14D-08 OVMax= 1.73D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.36D+00 3.54D-01 1.12D+00 3.00D+00 CP: 2.71D+00 3.00D+00 3.00D+00 2.86D+00 2.24D+00 E= -3665.90953764258 Delta-E= -0.000000007265 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90953764258 IErMin=11 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.213D-01 0.160D-02 0.808D-02 0.224D-01-0.845D-01 Coeff-Com: -0.168D+00-0.278D+00 0.228D+00 0.553D+00 0.698D+00 Coeff: -0.112D-02 0.213D-01 0.160D-02 0.808D-02 0.224D-01-0.845D-01 Coeff: -0.168D+00-0.278D+00 0.228D+00 0.553D+00 0.698D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=4.71D-04 DE=-7.27D-09 OVMax= 1.12D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.25D-07 CP: 1.00D+00 1.38D+00 3.71D-01 1.15D+00 3.00D+00 CP: 2.98D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.79D+00 E= -3665.90953764675 Delta-E= -0.000000004174 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90953764675 IErMin=12 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04-0.146D-01 0.900D-03-0.556D-02 0.914D-01 0.202D+00 Coeff-Com: 0.187D+00-0.231D+00-0.533D+00-0.436D+00 0.204D+00 0.153D+01 Coeff: 0.388D-04-0.146D-01 0.900D-03-0.556D-02 0.914D-01 0.202D+00 Coeff: 0.187D+00-0.231D+00-0.533D+00-0.436D+00 0.204D+00 0.153D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=6.45D-04 DE=-4.17D-09 OVMax= 1.49D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.68D-07 CP: 1.00D+00 1.40D+00 3.93D-01 1.18D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.82D+00 3.00D+00 E= -3665.90953765049 Delta-E= -0.000000003737 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90953765049 IErMin=13 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.159D-01-0.965D-03-0.309D-02 0.289D-01 0.128D+00 Coeff-Com: 0.143D+00 0.462D-01-0.329D+00-0.490D+00-0.287D+00 0.765D+00 Coeff-Com: 0.101D+01 Coeff: 0.464D-03-0.159D-01-0.965D-03-0.309D-02 0.289D-01 0.128D+00 Coeff: 0.143D+00 0.462D-01-0.329D+00-0.490D+00-0.287D+00 0.765D+00 Coeff: 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=4.21D-04 DE=-3.74D-09 OVMax= 1.03D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.42D+00 4.07D-01 1.20D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.74D+00 E= -3665.90953765195 Delta-E= -0.000000001461 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90953765195 IErMin=14 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.407D-02-0.114D-02 0.109D-02-0.134D-01 0.812D-02 Coeff-Com: 0.142D-01 0.109D+00-0.916D-02-0.155D+00-0.250D+00-0.289D-01 Coeff-Com: 0.632D+00 0.697D+00 Coeff: 0.246D-03-0.407D-02-0.114D-02 0.109D-02-0.134D-01 0.812D-02 Coeff: 0.142D-01 0.109D+00-0.916D-02-0.155D+00-0.250D+00-0.289D-01 Coeff: 0.632D+00 0.697D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.67D-07 MaxDP=1.47D-04 DE=-1.46D-09 OVMax= 4.22D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.42D+00 4.13D-01 1.21D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.04D+00 1.45D+00 E= -3665.90953765247 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90953765247 IErMin=15 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04 0.554D-02-0.549D-03 0.305D-02-0.284D-01-0.653D-01 Coeff-Com: -0.706D-01 0.790D-01 0.183D+00 0.128D+00-0.738D-01-0.453D+00 Coeff-Com: 0.154D-01 0.617D+00 0.661D+00 Coeff: -0.410D-04 0.554D-02-0.549D-03 0.305D-02-0.284D-01-0.653D-01 Coeff: -0.706D-01 0.790D-01 0.183D+00 0.128D+00-0.738D-01-0.453D+00 Coeff: 0.154D-01 0.617D+00 0.661D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=9.55D-05 DE=-5.19D-10 OVMax= 3.13D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.43D+00 4.16D-01 1.21D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.25D+00 1.76D+00 1.97D+00 E= -3665.90953765281 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90953765281 IErMin=16 ErrMin= 6.62D-07 ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.621D-02 0.264D-05 0.208D-02-0.183D-01-0.583D-01 Coeff-Com: -0.644D-01 0.290D-01 0.159D+00 0.162D+00 0.252D-01-0.374D+00 Coeff-Com: -0.221D+00 0.259D+00 0.560D+00 0.533D+00 Coeff: -0.128D-03 0.621D-02 0.264D-05 0.208D-02-0.183D-01-0.583D-01 Coeff: -0.644D-01 0.290D-01 0.159D+00 0.162D+00 0.252D-01-0.374D+00 Coeff: -0.221D+00 0.259D+00 0.560D+00 0.533D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=4.14D-05 DE=-3.37D-10 OVMax= 1.85D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.43D+00 4.17D-01 1.21D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.36D+00 1.92D+00 2.92D+00 CP: 1.64D+00 E= -3665.90953765300 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90953765300 IErMin=17 ErrMin= 6.42D-07 ErrMax= 6.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-04-0.632D-04 0.499D-03-0.129D-02 0.981D-02 0.755D-02 Coeff-Com: 0.114D-01-0.373D-01-0.257D-01 0.113D-01 0.675D-01 0.816D-01 Coeff-Com: -0.173D+00-0.279D+00-0.845D-01 0.382D+00 0.103D+01 Coeff: -0.525D-04-0.632D-04 0.499D-03-0.129D-02 0.981D-02 0.755D-02 Coeff: 0.114D-01-0.373D-01-0.257D-01 0.113D-01 0.675D-01 0.816D-01 Coeff: -0.173D+00-0.279D+00-0.845D-01 0.382D+00 0.103D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=3.34D-05 DE=-1.90D-10 OVMax= 2.68D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.43D+00 4.18D-01 1.21D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.49D+00 2.11D+00 3.00D+00 CP: 3.00D+00 2.44D+00 E= -3665.90953765325 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90953765325 IErMin=18 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-04-0.351D-02 0.242D-03-0.199D-02 0.144D-01 0.335D-01 Coeff-Com: 0.420D-01-0.349D-01-0.978D-01-0.866D-01 0.217D-01 0.253D+00 Coeff-Com: 0.288D-01-0.281D+00-0.332D+00-0.752D-01 0.508D+00 0.101D+01 Coeff: 0.469D-04-0.351D-02 0.242D-03-0.199D-02 0.144D-01 0.335D-01 Coeff: 0.420D-01-0.349D-01-0.978D-01-0.866D-01 0.217D-01 0.253D+00 Coeff: 0.288D-01-0.281D+00-0.332D+00-0.752D-01 0.508D+00 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=1.57D-05 DE=-2.57D-10 OVMax= 2.53D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.43D+00 4.18D-01 1.21D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 2.26D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.14D+00 E= -3665.90953765353 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90953765353 IErMin=19 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-04-0.228D-02-0.274D-03-0.863D-04-0.481D-03 0.151D-01 Coeff-Com: 0.174D-01 0.963D-02-0.398D-01-0.734D-01-0.443D-01 0.852D-01 Coeff-Com: 0.199D+00 0.101D+00-0.137D+00-0.437D+00-0.711D+00 0.597D+00 Coeff-Com: 0.142D+01 Coeff: 0.951D-04-0.228D-02-0.274D-03-0.863D-04-0.481D-03 0.151D-01 Coeff: 0.174D-01 0.963D-02-0.398D-01-0.734D-01-0.443D-01 0.852D-01 Coeff: 0.199D+00 0.101D+00-0.137D+00-0.437D+00-0.711D+00 0.597D+00 Coeff: 0.142D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=2.62D-05 DE=-2.76D-10 OVMax= 4.25D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.43D+00 4.19D-01 1.22D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.76D+00 2.49D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.88D+00 E= -3665.90953765392 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765392 IErMin=20 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.361D-02-0.600D-03 0.312D-02-0.224D-01-0.368D-01 Coeff-Com: -0.497D-01 0.582D-01 0.121D+00 0.761D-01-0.496D-01-0.344D+00 Coeff-Com: 0.921D-01 0.467D+00 0.396D+00-0.138D+00-0.114D+01-0.113D+01 Coeff-Com: 0.814D+00 0.189D+01 Coeff: -0.144D-05 0.361D-02-0.600D-03 0.312D-02-0.224D-01-0.368D-01 Coeff: -0.497D-01 0.582D-01 0.121D+00 0.761D-01-0.496D-01-0.344D+00 Coeff: 0.921D-01 0.467D+00 0.396D+00-0.138D+00-0.114D+01-0.113D+01 Coeff: 0.814D+00 0.189D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.95D-05 DE=-3.92D-10 OVMax= 8.14D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90953765452 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765452 IErMin=20 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-04 0.385D-02 0.957D-03-0.824D-02-0.277D-01-0.393D-01 Coeff-Com: 0.577D-02 0.103D+00 0.131D+00 0.589D-01-0.294D+00-0.231D+00 Coeff-Com: 0.824D-01 0.370D+00 0.519D+00 0.333D+00-0.147D+01-0.133D+01 Coeff-Com: 0.128D+01 0.152D+01 Coeff: -0.928D-04 0.385D-02 0.957D-03-0.824D-02-0.277D-01-0.393D-01 Coeff: 0.577D-02 0.103D+00 0.131D+00 0.589D-01-0.294D+00-0.231D+00 Coeff: 0.824D-01 0.370D+00 0.519D+00 0.333D+00-0.147D+01-0.133D+01 Coeff: 0.128D+01 0.152D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=6.35D-05 DE=-6.02D-10 OVMax= 1.06D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 E= -3665.90953765511 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765511 IErMin=20 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03 0.731D-04-0.714D-03-0.430D-02-0.970D-02 0.104D-01 Coeff-Com: 0.161D-01 0.698D-02-0.121D-01-0.480D-01 0.429D-02 0.491D-01 Coeff-Com: 0.738D-01 0.926D-01 0.901D-01-0.161D+00-0.452D+00-0.381D+00 Coeff-Com: 0.396D+00 0.133D+01 Coeff: 0.794D-03 0.731D-04-0.714D-03-0.430D-02-0.970D-02 0.104D-01 Coeff: 0.161D-01 0.698D-02-0.121D-01-0.480D-01 0.429D-02 0.491D-01 Coeff: 0.738D-01 0.926D-01 0.901D-01-0.161D+00-0.452D+00-0.381D+00 Coeff: 0.396D+00 0.133D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=6.06D-05 DE=-5.89D-10 OVMax= 1.00D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 1.94D+00 E= -3665.90953765551 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765551 IErMin=20 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 9.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-03 0.603D-02 0.688D-02 0.132D-01-0.184D-01-0.447D-01 Coeff-Com: -0.380D-01 0.114D-01 0.180D+00 0.490D-02-0.173D+00-0.230D+00 Coeff-Com: -0.160D+00 0.155D+00 0.107D+01 0.656D+00-0.127D+01-0.114D+01 Coeff-Com: 0.307D+00 0.166D+01 Coeff: -0.886D-03 0.603D-02 0.688D-02 0.132D-01-0.184D-01-0.447D-01 Coeff: -0.380D-01 0.114D-01 0.180D+00 0.490D-02-0.173D+00-0.230D+00 Coeff: -0.160D+00 0.155D+00 0.107D+01 0.656D+00-0.127D+01-0.114D+01 Coeff: 0.307D+00 0.166D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=5.54D-05 DE=-4.02D-10 OVMax= 9.27D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 2.80D+00 9.72D-01 E= -3665.90953765573 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765573 IErMin=20 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03-0.572D-02-0.130D-02 0.936D-03 0.983D-03 0.125D-03 Coeff-Com: -0.216D-02 0.282D-01-0.655D-02-0.180D-01-0.415D-01-0.819D-01 Coeff-Com: -0.709D-01 0.399D+00 0.477D+00-0.395D+00-0.674D+00-0.197D+00 Coeff-Com: 0.876D+00 0.713D+00 Coeff: -0.822D-03-0.572D-02-0.130D-02 0.936D-03 0.983D-03 0.125D-03 Coeff: -0.216D-02 0.282D-01-0.655D-02-0.180D-01-0.415D-01-0.819D-01 Coeff: -0.709D-01 0.399D+00 0.477D+00-0.395D+00-0.674D+00-0.197D+00 Coeff: 0.876D+00 0.713D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=1.60D-05 DE=-2.20D-10 OVMax= 2.58D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 3.00D+00 1.43D+00 1.14D+00 E= -3665.90953765577 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765577 IErMin=20 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03 0.244D-02 0.347D-02-0.653D-02-0.139D-01-0.121D-01 Coeff-Com: 0.190D-01 0.405D-01 0.423D-01-0.566D-02-0.106D+00-0.251D+00 Coeff-Com: 0.373D-01 0.449D+00 0.151D+00-0.342D+00-0.335D+00 0.125D+00 Coeff-Com: 0.539D+00 0.664D+00 Coeff: -0.303D-03 0.244D-02 0.347D-02-0.653D-02-0.139D-01-0.121D-01 Coeff: 0.190D-01 0.405D-01 0.423D-01-0.566D-02-0.106D+00-0.251D+00 Coeff: 0.373D-01 0.449D+00 0.151D+00-0.342D+00-0.335D+00 0.125D+00 Coeff: 0.539D+00 0.664D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=9.76D-06 DE=-3.82D-11 OVMax= 1.61D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 3.00D+00 1.36D+00 1.44D+00 3.00D+00 E= -3665.90953765579 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953765579 IErMin=20 ErrMin= 2.94D-08 ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03 0.197D-02 0.944D-03-0.174D-02-0.431D-02-0.115D-01 Coeff-Com: 0.658D-02 0.230D-01 0.230D-01 0.285D-02-0.561D-01-0.112D+00 Coeff-Com: 0.237D-01 0.161D+00 0.323D-01-0.101D+00-0.114D+00 0.113D+00 Coeff-Com: 0.229D+00 0.783D+00 Coeff: 0.364D-03 0.197D-02 0.944D-03-0.174D-02-0.431D-02-0.115D-01 Coeff: 0.658D-02 0.230D-01 0.230D-01 0.285D-02-0.561D-01-0.112D+00 Coeff: 0.237D-01 0.161D+00 0.323D-01-0.101D+00-0.114D+00 0.113D+00 Coeff: 0.229D+00 0.783D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=4.91D-06 DE=-1.82D-11 OVMax= 2.38D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 3.00D+00 1.57D+00 1.40D+00 3.00D+00 CP: 1.24D+00 E= -3665.90953765574 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 27 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90953765579 IErMin=20 ErrMin= 6.51D-09 ErrMax= 6.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-14 BMatP= 2.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03 0.140D-02 0.126D-02 0.773D-03-0.699D-02-0.501D-02 Coeff-Com: 0.448D-04 0.912D-02 0.214D-01 0.244D-01-0.607D-01-0.810D-01 Coeff-Com: 0.570D-01 0.953D-01-0.261D-02-0.907D-01-0.444D-01 0.979D-02 Coeff-Com: 0.377D+00 0.694D+00 Coeff: 0.297D-03 0.140D-02 0.126D-02 0.773D-03-0.699D-02-0.501D-02 Coeff: 0.448D-04 0.912D-02 0.214D-01 0.244D-01-0.607D-01-0.810D-01 Coeff: 0.570D-01 0.953D-01-0.261D-02-0.907D-01-0.444D-01 0.979D-02 Coeff: 0.377D+00 0.694D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=5.39D-07 DE= 5.28D-11 OVMax= 6.40D-07 SCF Done: E(UB3LYP) = -3665.90953766 A.U. after 27 cycles NFock= 27 Conv=0.96D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2757 S= 0.2250 = 0.000000000000E+00 KE= 3.658224477038D+03 PE=-1.273229108036D+04 EE= 3.390953172961D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2757, after 0.0043 Leave Link 502 at Wed Nov 1 15:41:39 2017, MaxMem= 16106127360 cpu: 2714.4 elap: 169.7 (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 15:41:39 2017, MaxMem= 16106127360 cpu: 5.2 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 15:41:39 2017, MaxMem= 16106127360 cpu: 0.4 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 15:41:55 2017, MaxMem= 16106127360 cpu: 259.3 elap: 16.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.38099584D-02-1.66184350D-02-2.08748149D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000002969 0.000041960 -0.000023163 2 16 -0.000030260 -0.000015417 -0.000005600 3 16 -0.000008974 0.000000728 -0.000017765 4 16 0.000015216 -0.000023646 -0.000001630 5 6 0.000069848 0.000017192 0.000064113 6 6 -0.000012187 0.000020664 0.000044305 7 6 0.000017289 -0.000020741 0.000044724 8 6 0.000001995 0.000029556 -0.000105194 9 16 -0.000010608 -0.000029586 0.000035117 10 16 -0.000005862 0.000005609 0.000008418 11 6 0.000007243 -0.000016754 -0.000027205 12 6 -0.000011696 -0.000014827 -0.000037032 13 16 -0.000000925 0.000002530 0.000016043 14 1 -0.000004687 0.000013476 -0.000009871 15 1 0.000002884 0.000010497 0.000007545 16 1 0.000002304 0.000000673 0.000011028 17 1 -0.000007759 -0.000003154 -0.000019481 18 1 -0.000006037 -0.000010970 0.000024051 19 1 -0.000020751 -0.000007789 -0.000008403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105194 RMS 0.000026141 Leave Link 716 at Wed Nov 1 15:41:55 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 0.000047274 RMS 0.000010798 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 = .10798D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.31D-06 DEPred=-1.06D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 5.0454D-01 2.9748D-02 Trust test= 1.24D+00 RLast= 9.92D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00617 0.01579 0.01751 0.01983 0.01993 Eigenvalues --- 0.02023 0.02047 0.02062 0.02162 0.02214 Eigenvalues --- 0.02215 0.02221 0.05539 0.06534 0.06569 Eigenvalues --- 0.07113 0.08205 0.09197 0.10354 0.10617 Eigenvalues --- 0.10661 0.10925 0.11358 0.13459 0.13676 Eigenvalues --- 0.15400 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16099 0.16434 0.21998 0.22344 0.22353 Eigenvalues --- 0.22878 0.29805 0.34348 0.34556 0.34580 Eigenvalues --- 0.34661 0.34668 0.34706 0.34741 0.34894 Eigenvalues --- 0.35276 0.35515 0.39957 0.46773 0.47149 Eigenvalues --- 0.48715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.08243289D-08. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.31D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8956880240D-04 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 4.53D-08 Info= 0 Equed=N FErr= 1.78D-12 BErr= 6.34D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.04D-07 Info= 0 Equed=N FErr= 3.14D-13 BErr= 5.26D-17 RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.24831 -0.28900 0.01830 0.04572 -0.02333 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00017775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 ITry= 1 IFail=0 DXMaxC= 7.53D-04 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 4.41308 -0.00001 -0.00013 0.00001 -0.00013 4.41296 R2 4.41112 0.00001 0.00003 0.00006 0.00009 4.41122 R3 4.39957 -0.00001 -0.00018 -0.00001 -0.00019 4.39938 R4 4.41305 -0.00000 -0.00008 0.00001 -0.00008 4.41297 R5 4.39919 0.00000 -0.00006 0.00011 0.00005 4.39924 R6 4.41108 0.00000 -0.00005 0.00008 0.00003 4.41112 R7 3.21203 0.00004 0.00014 0.00003 0.00017 3.21220 R8 3.21217 0.00001 0.00010 -0.00001 0.00008 3.21225 R9 3.21197 0.00002 0.00008 0.00001 0.00009 3.21206 R10 2.60282 -0.00005 -0.00012 -0.00003 -0.00015 2.60268 R11 2.05567 -0.00001 -0.00002 0.00001 -0.00001 2.05566 R12 2.60280 -0.00001 0.00001 -0.00001 -0.00001 2.60279 R13 2.05554 0.00001 -0.00002 0.00003 0.00001 2.05555 R14 2.60273 -0.00002 -0.00006 -0.00000 -0.00007 2.60266 R15 2.05566 -0.00001 -0.00004 0.00003 -0.00001 2.05565 R16 3.21199 0.00004 0.00018 0.00003 0.00021 3.21220 R17 2.05567 -0.00001 -0.00003 0.00002 -0.00002 2.05566 R18 3.21212 -0.00000 -0.00002 0.00000 -0.00002 3.21210 R19 2.05553 0.00001 0.00001 0.00001 0.00002 2.05555 R20 3.21217 0.00001 0.00008 -0.00002 0.00006 3.21223 R21 2.05565 -0.00000 -0.00002 0.00001 -0.00001 2.05564 A1 1.38850 0.00000 -0.00000 0.00003 0.00003 1.38854 A2 1.40867 0.00001 0.00001 0.00006 0.00007 1.40874 A3 1.46002 -0.00000 0.00004 -0.00001 0.00002 1.46005 A4 2.38506 0.00001 0.00000 0.00002 0.00003 2.38509 A5 2.35739 -0.00000 0.00003 0.00002 0.00005 2.35744 A6 1.41265 -0.00001 -0.00001 -0.00004 -0.00006 1.41260 A7 2.35735 -0.00001 0.00000 -0.00004 -0.00004 2.35731 A8 2.39088 -0.00001 -0.00003 -0.00004 -0.00007 2.39081 A9 1.45969 0.00000 0.00001 -0.00001 -0.00000 1.45969 A10 2.38538 0.00002 0.00004 0.00012 0.00016 2.38554 A11 1.45853 -0.00000 -0.00004 0.00001 -0.00003 1.45850 A12 2.39084 -0.00001 -0.00004 -0.00009 -0.00013 2.39071 A13 1.40874 0.00001 0.00002 0.00004 0.00006 1.40880 A14 1.38837 -0.00000 -0.00003 -0.00002 -0.00005 1.38832 A15 1.41291 -0.00000 -0.00001 -0.00004 -0.00005 1.41286 A16 1.87499 0.00000 -0.00001 0.00002 0.00001 1.87500 A17 1.87577 -0.00001 -0.00002 -0.00000 -0.00003 1.87575 A18 1.88002 0.00001 0.00010 -0.00001 0.00010 1.88012 A19 2.10721 0.00000 0.00002 -0.00002 -0.00000 2.10721 A20 2.05592 -0.00002 -0.00009 -0.00010 -0.00020 2.05573 A21 2.12004 0.00002 0.00008 0.00012 0.00020 2.12024 A22 2.10310 -0.00001 -0.00012 0.00001 -0.00010 2.10300 A23 2.05827 -0.00001 -0.00007 -0.00006 -0.00013 2.05814 A24 2.12182 0.00003 0.00019 0.00004 0.00023 2.12205 A25 2.10653 0.00000 0.00001 0.00002 0.00002 2.10655 A26 2.05624 -0.00002 -0.00010 -0.00006 -0.00016 2.05607 A27 2.12041 0.00001 0.00010 0.00004 0.00014 2.12055 A28 2.10724 -0.00000 -0.00004 0.00000 -0.00004 2.10721 A29 2.11999 0.00003 0.00014 0.00011 0.00025 2.12024 A30 2.05594 -0.00003 -0.00010 -0.00011 -0.00021 2.05573 A31 1.87500 0.00000 -0.00001 0.00001 0.00000 1.87500 A32 1.88013 0.00000 0.00005 -0.00004 0.00001 1.88014 A33 2.10298 0.00001 0.00000 0.00002 0.00003 2.10300 A34 2.12200 0.00000 0.00004 0.00002 0.00006 2.12206 A35 2.05820 -0.00001 -0.00005 -0.00004 -0.00009 2.05812 A36 2.10655 0.00000 -0.00000 0.00001 0.00000 2.10656 A37 2.12044 0.00001 0.00005 0.00005 0.00010 2.12054 A38 2.05619 -0.00001 -0.00004 -0.00006 -0.00010 2.05608 A39 1.87577 -0.00000 0.00001 -0.00001 0.00000 1.87578 D1 -2.39164 0.00000 -0.00007 0.00007 0.00001 -2.39163 D2 2.45325 0.00001 -0.00005 0.00013 0.00008 2.45333 D3 0.01938 -0.00000 -0.00008 0.00002 -0.00006 0.01933 D4 1.22796 0.00001 -0.00000 0.00006 0.00005 1.22801 D5 -1.17247 0.00000 -0.00006 0.00008 0.00002 -1.17245 D6 2.38759 -0.00000 0.00007 0.00001 0.00008 2.38768 D7 -2.46204 0.00001 0.00008 0.00008 0.00016 -2.46188 D8 1.16788 -0.00000 0.00001 -0.00002 -0.00002 1.16787 D9 -1.23523 0.00000 0.00002 0.00007 0.00009 -1.23514 D10 -0.02361 -0.00000 0.00004 0.00000 0.00004 -0.02357 D11 -2.42990 -0.00000 -0.00004 -0.00005 -0.00009 -2.42999 D12 2.44311 -0.00000 -0.00004 -0.00008 -0.00012 2.44299 D13 -1.20246 -0.00000 0.00001 -0.00006 -0.00005 -1.20251 D14 0.00420 0.00000 -0.00003 -0.00005 -0.00008 0.00412 D15 1.21447 -0.00000 -0.00007 -0.00006 -0.00012 1.21434 D16 -0.01941 0.00000 0.00007 -0.00001 0.00005 -0.01936 D17 1.17266 0.00000 0.00011 0.00004 0.00015 1.17281 D18 -1.22771 -0.00000 0.00003 -0.00004 -0.00001 -1.22772 D19 -2.45291 -0.00000 0.00009 -0.00003 0.00006 -2.45286 D20 2.39171 0.00000 0.00010 0.00002 0.00011 2.39182 D21 1.20247 0.00001 -0.00001 0.00018 0.00017 1.20264 D22 -1.21408 0.00000 0.00006 0.00012 0.00019 -1.21390 D23 -0.00424 -0.00000 0.00002 0.00008 0.00010 -0.00414 D24 2.43017 0.00001 0.00007 0.00019 0.00026 2.43044 D25 -2.44301 0.00001 0.00004 0.00017 0.00021 -2.44280 D26 -1.16809 0.00000 -0.00006 0.00002 -0.00003 -1.16812 D27 0.02358 0.00000 -0.00006 0.00005 -0.00001 0.02357 D28 1.23481 -0.00000 -0.00004 0.00002 -0.00003 1.23478 D29 -2.38763 0.00001 -0.00007 0.00008 0.00001 -2.38761 D30 2.46196 -0.00000 -0.00009 0.00003 -0.00006 2.46190 D31 -0.01676 0.00000 0.00008 -0.00003 0.00005 -0.01671 D32 3.12095 0.00000 0.00007 -0.00005 0.00002 3.12096 D33 0.02051 0.00000 -0.00001 -0.00008 -0.00009 0.02042 D34 -3.11643 0.00000 -0.00003 0.00002 -0.00001 -3.11644 D35 -0.00357 -0.00000 0.00004 -0.00000 0.00004 -0.00354 D36 3.13705 0.00000 0.00000 0.00013 0.00013 3.13719 D37 -0.00007 -0.00000 -0.00002 0.00002 -0.00000 -0.00008 D38 3.13762 -0.00000 -0.00004 -0.00007 -0.00011 3.13751 D39 -3.13764 0.00000 -0.00001 0.00004 0.00003 -3.13760 D40 0.00005 -0.00000 -0.00003 -0.00004 -0.00007 -0.00002 D41 -0.00011 -0.00000 -0.00003 0.00008 0.00006 -0.00005 D42 3.14061 0.00000 -0.00001 0.00006 0.00005 3.14066 D43 -3.14070 -0.00000 0.00001 -0.00005 -0.00004 -3.14074 D44 0.00002 -0.00000 0.00002 -0.00007 -0.00005 -0.00003 D45 -0.00008 0.00000 -0.00005 0.00014 0.00009 0.00001 D46 -3.13671 -0.00000 -0.00001 0.00003 0.00002 -3.13669 D47 3.13668 0.00000 -0.00003 0.00004 0.00001 3.13669 D48 0.00005 -0.00000 0.00001 -0.00007 -0.00006 -0.00001 D49 0.01687 -0.00000 -0.00005 0.00000 -0.00005 0.01682 D50 -3.12096 -0.00000 -0.00003 0.00009 0.00005 -3.12091 D51 0.00373 0.00000 -0.00000 -0.00012 -0.00012 0.00361 D52 -3.13702 0.00000 -0.00001 -0.00010 -0.00011 -3.13713 D53 -0.02039 -0.00000 0.00008 -0.00012 -0.00005 -0.02043 D54 3.11642 -0.00000 0.00004 -0.00001 0.00002 3.11644 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-3.919832D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3343 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3282 -DE/DX = 0.0 ! ! R4 R(1,9) 2.3353 -DE/DX = 0.0 ! ! R5 R(1,10) 2.328 -DE/DX = 0.0 ! ! R6 R(1,13) 2.3342 -DE/DX = 0.0 ! ! R7 R(2,5) 1.6997 -DE/DX = 0.0 ! ! R8 R(3,7) 1.6998 -DE/DX = 0.0 ! ! R9 R(4,6) 1.6997 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3774 -DE/DX = 0.0 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3773 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3773 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,9) 1.6997 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(10,11) 1.6998 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0877 -DE/DX = 0.0 ! ! R20 R(12,13) 1.6998 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 79.5554 -DE/DX = 0.0 ! ! A2 A(2,1,4) 80.7108 -DE/DX = 0.0 ! ! A3 A(2,1,9) 83.6532 -DE/DX = 0.0 ! ! A4 A(2,1,10) 136.654 -DE/DX = 0.0 ! ! A5 A(2,1,13) 135.0687 -DE/DX = 0.0 ! ! A6 A(3,1,4) 80.939 -DE/DX = 0.0 ! ! A7 A(3,1,9) 135.0661 -DE/DX = 0.0 ! ! A8 A(3,1,10) 136.9874 -DE/DX = 0.0 ! ! A9 A(3,1,13) 83.6339 -DE/DX = 0.0 ! ! A10 A(4,1,9) 136.6723 -DE/DX = 0.0 ! ! A11 A(4,1,10) 83.5678 -DE/DX = 0.0 ! ! A12 A(4,1,13) 136.9849 -DE/DX = 0.0 ! ! A13 A(9,1,10) 80.7149 -DE/DX = 0.0 ! ! A14 A(9,1,13) 79.548 -DE/DX = 0.0 ! ! A15 A(10,1,13) 80.9539 -DE/DX = 0.0 ! ! A16 A(1,2,5) 107.429 -DE/DX = 0.0 ! ! A17 A(1,3,7) 107.4739 -DE/DX = 0.0 ! ! A18 A(1,4,6) 107.7174 -DE/DX = 0.0 ! ! A19 A(2,5,8) 120.7344 -DE/DX = 0.0 ! ! A20 A(2,5,19) 117.7958 -DE/DX = 0.0 ! ! A21 A(8,5,19) 121.4694 -DE/DX = 0.0 ! ! A22 A(4,6,11) 120.4988 -DE/DX = 0.0 ! ! A23 A(4,6,17) 117.9299 -DE/DX = 0.0 ! ! A24 A(11,6,17) 121.5712 -DE/DX = 0.0 ! ! A25 A(3,7,12) 120.6953 -DE/DX = 0.0 ! ! A26 A(3,7,14) 117.8138 -DE/DX = 0.0 ! ! A27 A(12,7,14) 121.4904 -DE/DX = 0.0 ! ! A28 A(5,8,9) 120.7361 -DE/DX = 0.0 ! ! A29 A(5,8,18) 121.4667 -DE/DX = 0.0 ! ! A30 A(9,8,18) 117.7968 -DE/DX = 0.0 ! ! A31 A(1,9,8) 107.4294 -DE/DX = 0.0 ! ! A32 A(1,10,11) 107.7234 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.4918 -DE/DX = 0.0 ! ! A34 A(6,11,16) 121.5818 -DE/DX = 0.0 ! ! A35 A(10,11,16) 117.9264 -DE/DX = 0.0 ! ! A36 A(7,12,13) 120.6966 -DE/DX = 0.0 ! ! A37 A(7,12,15) 121.492 -DE/DX = 0.0 ! ! A38 A(13,12,15) 117.8108 -DE/DX = 0.0 ! ! A39 A(1,13,12) 107.474 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -137.0308 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 140.561 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 1.1104 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 70.3567 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -67.1775 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 136.7991 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -141.0644 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 66.9148 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -70.7733 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -1.3528 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -139.223 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 139.9798 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -68.8957 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 0.2405 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 69.5838 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) -1.1121 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 67.1884 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -70.3425 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -140.5415 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 137.0347 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 68.8964 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -69.5618 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) -0.243 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 139.2388 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -139.9743 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -66.9266 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 1.3509 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 70.7495 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -136.8009 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 141.0598 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) -0.9603 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 178.817 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) 1.175 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) -178.5583 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -0.2046 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 179.74 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) -0.0043 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) 179.7722 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.7734 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) 0.0031 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) -0.0064 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) 179.9436 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.9489 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) 0.0011 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) -0.0047 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.7204 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) 179.7187 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) 0.003 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) 0.9665 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) -178.818 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) 0.2138 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) -179.738 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -1.1682 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 178.5577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 14 0.084 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:41:56 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 20.281164 26.016960 -4.491508 2 16 0 20.980885 26.867020 -6.550982 3 16 0 19.635670 24.277894 -5.908471 4 16 0 18.258370 26.889397 -5.244799 5 6 0 22.519468 27.552380 -6.322646 6 6 0 17.490383 27.631040 -3.922247 7 6 0 20.065090 22.817340 -5.152349 8 6 0 23.112867 27.551872 -5.079673 9 16 0 22.322772 26.865987 -3.740147 10 16 0 19.594999 26.888995 -2.445025 11 6 0 18.083751 27.630963 -2.679274 12 6 0 20.658431 22.817011 -3.909404 13 16 0 20.976747 24.277134 -3.099434 14 1 0 19.859631 21.890903 -5.684159 15 1 0 20.942605 21.890322 -3.415632 16 1 0 17.608525 28.101001 -1.821133 17 1 0 16.524318 28.101212 -4.092102 18 1 0 24.098509 27.983862 -4.920810 19 1 0 23.015809 27.984731 -7.188704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.335303 0.000000 3 S 2.334266 2.987641 0.000000 4 S 2.328151 3.019718 3.026114 0.000000 5 C 3.274231 1.699734 4.382932 4.445026 0.000000 6 C 3.273801 4.435942 4.448700 1.699701 5.573132 7 C 3.274289 4.381183 1.699806 4.455831 5.460236 8 C 3.274207 2.679388 4.847343 4.902272 1.377354 9 S 2.335284 3.114716 4.315133 4.334038 2.679389 10 S 2.327952 4.333595 4.337622 3.102469 4.901892 11 C 3.273808 4.895622 4.907060 2.676253 5.740725 12 C 3.274271 4.846079 2.678896 4.912016 5.631245 13 S 2.334245 4.315172 3.112743 4.337750 4.847300 14 H 4.315606 5.174006 2.407945 5.267070 6.287664 15 H 4.315571 5.882126 3.690911 5.961688 6.557144 16 H 4.314757 5.938602 5.952462 3.689413 6.684457 17 H 4.314803 5.237395 5.253330 2.409178 6.420153 18 H 4.315683 3.691121 5.884437 5.950633 2.155155 19 H 4.315701 2.407672 5.177352 5.254688 1.087813 6 7 8 9 10 6 C 0.000000 7 C 5.595889 0.000000 8 C 5.740926 5.631165 0.000000 9 S 4.895962 4.845924 1.699711 0.000000 10 S 2.676233 4.912124 4.444791 3.019704 0.000000 11 C 1.377341 5.763052 5.573165 4.436207 1.699782 12 C 5.762948 1.377303 5.460100 4.380969 4.456046 13 S 4.907182 2.678913 4.382723 2.987383 3.026433 14 H 6.454986 1.087806 6.557096 5.881982 5.961790 15 H 6.717911 2.155361 6.287465 5.173723 5.267338 16 H 2.156269 6.711839 6.420078 5.237557 2.409208 17 H 1.087747 6.448294 6.684762 5.938999 3.689365 18 H 6.692454 6.558584 1.087816 2.407665 5.254507 19 H 6.428466 6.289310 2.155180 3.691129 5.950216 11 12 13 14 15 11 C 0.000000 12 C 5.596100 0.000000 13 S 4.449059 1.699805 0.000000 14 H 6.717989 2.155345 3.690914 0.000000 15 H 6.455248 1.087804 2.407907 2.513772 0.000000 16 H 1.087742 6.448516 5.253659 7.652174 7.227106 17 H 2.156165 6.711710 5.952569 7.226818 7.652060 18 H 6.428556 6.289151 5.177126 7.461563 7.025419 19 H 6.692182 6.558687 5.884401 7.025657 7.461640 16 17 18 19 16 H 0.000000 17 H 2.516506 0.000000 18 H 7.193164 7.620294 0.000000 19 H 7.619912 7.193189 2.513083 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4210786 0.4091024 0.3557934 Leave Link 202 at Wed Nov 1 15:41:56 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 -- -215.76288 -88.88415 -88.88413 -88.88397 -88.88394 Alpha occ. eigenvalues -- -88.88344 -88.88342 -24.74427 -21.05277 -21.04658 Alpha occ. eigenvalues -- -21.03202 -10.23676 -10.23672 -10.23667 -10.23622 Alpha occ. eigenvalues -- -10.23618 -10.23612 -7.95780 -7.95775 -7.95764 Alpha occ. eigenvalues -- -7.95759 -7.95723 -7.95719 -5.92045 -5.92041 Alpha occ. eigenvalues -- -5.92029 -5.92025 -5.91989 -5.91984 -5.91762 Alpha occ. eigenvalues -- -5.91761 -5.91748 -5.91747 -5.91716 -5.91715 Alpha occ. eigenvalues -- -5.91469 -5.91466 -5.91450 -5.91448 -5.91414 Alpha occ. eigenvalues -- -5.91412 -2.91260 -1.87822 -1.85579 -1.84126 Alpha occ. eigenvalues -- -0.85370 -0.84853 -0.84836 -0.76498 -0.75383 Alpha occ. eigenvalues -- -0.75358 -0.69019 -0.66357 -0.66298 -0.56841 Alpha occ. eigenvalues -- -0.54333 -0.54263 -0.50252 -0.49901 -0.49897 Alpha occ. eigenvalues -- -0.47284 -0.40819 -0.40763 -0.40365 -0.37351 Alpha occ. eigenvalues -- -0.37183 -0.37106 -0.37070 -0.35872 -0.32814 Alpha occ. eigenvalues -- -0.30457 -0.30223 -0.30050 -0.29855 -0.27705 Alpha occ. eigenvalues -- -0.27461 -0.27369 -0.25738 -0.24667 -0.23589 Alpha occ. eigenvalues -- -0.22384 Alpha virt. eigenvalues -- -0.13826 -0.10712 -0.10440 -0.05447 -0.04903 Alpha virt. eigenvalues -- -0.01765 -0.01741 -0.00966 0.01220 0.01993 Alpha virt. eigenvalues -- 0.02051 0.02355 0.02657 0.04249 0.04381 Alpha virt. eigenvalues -- 0.04415 0.05813 0.06249 0.06295 0.07149 Alpha virt. eigenvalues -- 0.08766 0.08778 0.08912 0.09014 0.09116 Alpha virt. eigenvalues -- 0.09839 0.09952 0.10037 0.10644 0.12333 Alpha virt. eigenvalues -- 0.12656 0.12717 0.12873 0.12913 0.13565 Alpha virt. eigenvalues -- 0.13647 0.14803 0.15089 0.17834 0.17845 Alpha virt. eigenvalues -- 0.18562 0.18630 0.18715 0.18723 0.19066 Alpha virt. eigenvalues -- 0.21760 0.22434 0.24388 0.24587 0.24838 Alpha virt. eigenvalues -- 0.25018 0.25061 0.30347 0.30989 0.31055 Alpha virt. eigenvalues -- 0.31589 0.32023 0.34564 0.34997 0.36237 Alpha virt. eigenvalues -- 0.38583 0.42461 0.42671 0.44903 0.47225 Alpha virt. eigenvalues -- 0.47233 0.48137 0.48269 0.50033 0.52020 Alpha virt. eigenvalues -- 0.52406 0.52709 0.52818 0.54152 0.54268 Alpha virt. eigenvalues -- 0.55671 0.55694 0.56423 0.56475 0.57046 Alpha virt. eigenvalues -- 0.58001 0.59165 0.61538 0.61681 0.63834 Alpha virt. eigenvalues -- 0.64563 0.66043 0.66220 0.66741 0.67169 Alpha virt. eigenvalues -- 0.68536 0.69276 0.69653 0.70461 0.71016 Alpha virt. eigenvalues -- 0.71124 0.75711 0.76858 0.77769 0.78040 Alpha virt. eigenvalues -- 0.79725 0.79938 0.82082 0.83484 0.85563 Alpha virt. eigenvalues -- 0.85617 0.85670 0.86011 0.87309 0.87671 Alpha virt. eigenvalues -- 0.87859 0.87948 0.89323 0.89638 0.91522 Alpha virt. eigenvalues -- 0.91646 0.93299 0.93693 0.94155 0.97191 Alpha virt. eigenvalues -- 0.97303 0.97387 0.97924 0.98032 1.01257 Alpha virt. eigenvalues -- 1.02472 1.02738 1.07593 1.07802 1.08253 Alpha virt. eigenvalues -- 1.08515 1.09568 1.09743 1.11201 1.11202 Alpha virt. eigenvalues -- 1.11206 1.11328 1.12337 1.15214 1.19836 Alpha virt. eigenvalues -- 1.20550 1.20822 1.32859 1.37296 1.37960 Alpha virt. eigenvalues -- 1.37964 1.42037 1.45428 1.45644 1.47677 Alpha virt. eigenvalues -- 1.48006 1.50358 1.50773 1.64634 1.64687 Alpha virt. eigenvalues -- 1.65291 1.69897 1.70508 1.82622 1.88879 Alpha virt. eigenvalues -- 1.88994 1.89029 1.91464 1.92024 1.92044 Alpha virt. eigenvalues -- 2.03332 2.05354 2.05370 2.05963 2.09552 Alpha virt. eigenvalues -- 2.10057 2.29789 2.29802 2.30040 2.30423 Alpha virt. eigenvalues -- 2.31116 2.33196 2.35343 2.35396 2.38567 Alpha virt. eigenvalues -- 2.40180 2.40257 2.42783 2.43290 2.63525 Alpha virt. eigenvalues -- 2.63927 2.64006 2.68161 2.68977 2.69057 Alpha virt. eigenvalues -- 2.82402 4.83002 4.84388 4.85788 4.93384 Alpha virt. eigenvalues -- 4.94786 6.98291 6.99248 7.07716 21.86975 Alpha virt. eigenvalues -- 29.34243 29.34806 29.42657 127.03941 682.74181 Beta occ. eigenvalues -- -215.76288 -88.88418 -88.88415 -88.88400 -88.88398 Beta occ. eigenvalues -- -88.88336 -88.88334 -24.74437 -21.05333 -21.04601 Beta occ. eigenvalues -- -21.03227 -10.23676 -10.23672 -10.23666 -10.23622 Beta occ. eigenvalues -- -10.23617 -10.23612 -7.95781 -7.95777 -7.95766 Beta occ. eigenvalues -- -7.95762 -7.95718 -7.95713 -5.92048 -5.92044 Beta occ. eigenvalues -- -5.92033 -5.92028 -5.91981 -5.91976 -5.91763 Beta occ. eigenvalues -- -5.91762 -5.91750 -5.91749 -5.91708 -5.91707 Beta occ. eigenvalues -- -5.91478 -5.91475 -5.91462 -5.91460 -5.91392 Beta occ. eigenvalues -- -5.91390 -2.91288 -1.87900 -1.85498 -1.84218 Beta occ. eigenvalues -- -0.85369 -0.84860 -0.84825 -0.76496 -0.75382 Beta occ. eigenvalues -- -0.75353 -0.69017 -0.66346 -0.66302 -0.56840 Beta occ. eigenvalues -- -0.54340 -0.54252 -0.50251 -0.49901 -0.49894 Beta occ. eigenvalues -- -0.47285 -0.40821 -0.40755 -0.40363 -0.37341 Beta occ. eigenvalues -- -0.37182 -0.37142 -0.37031 -0.35869 -0.32809 Beta occ. eigenvalues -- -0.30433 -0.30233 -0.30004 -0.29884 -0.27723 Beta occ. eigenvalues -- -0.27526 -0.27276 -0.25736 -0.24737 -0.23662 Beta occ. eigenvalues -- -0.22324 Beta virt. eigenvalues -- -0.13820 -0.10811 -0.10419 -0.05291 -0.05059 Beta virt. eigenvalues -- -0.01782 -0.01728 -0.00968 0.01223 0.01988 Beta virt. eigenvalues -- 0.02051 0.02364 0.02657 0.04251 0.04368 Beta virt. eigenvalues -- 0.04426 0.05816 0.06251 0.06300 0.07139 Beta virt. eigenvalues -- 0.08737 0.08809 0.08906 0.09024 0.09107 Beta virt. eigenvalues -- 0.09837 0.09974 0.10016 0.10642 0.12334 Beta virt. eigenvalues -- 0.12654 0.12719 0.12860 0.12936 0.13567 Beta virt. eigenvalues -- 0.13648 0.14820 0.15076 0.17836 0.17848 Beta virt. eigenvalues -- 0.18561 0.18623 0.18711 0.18733 0.19071 Beta virt. eigenvalues -- 0.21761 0.22426 0.24408 0.24566 0.24841 Beta virt. eigenvalues -- 0.24885 0.25174 0.30348 0.30992 0.31073 Beta virt. eigenvalues -- 0.31633 0.31981 0.34563 0.35003 0.36217 Beta virt. eigenvalues -- 0.38585 0.42435 0.42695 0.44905 0.47203 Beta virt. eigenvalues -- 0.47256 0.48142 0.48265 0.50034 0.52052 Beta virt. eigenvalues -- 0.52376 0.52711 0.52821 0.54160 0.54261 Beta virt. eigenvalues -- 0.55661 0.55709 0.56424 0.56471 0.57053 Beta virt. eigenvalues -- 0.58003 0.59166 0.61496 0.61725 0.63839 Beta virt. eigenvalues -- 0.64566 0.66039 0.66224 0.66745 0.67170 Beta virt. eigenvalues -- 0.68540 0.69296 0.69638 0.70494 0.70985 Beta virt. eigenvalues -- 0.71126 0.75712 0.76858 0.77774 0.78047 Beta virt. eigenvalues -- 0.79724 0.79944 0.82086 0.83488 0.85568 Beta virt. eigenvalues -- 0.85616 0.85677 0.86085 0.87227 0.87653 Beta virt. eigenvalues -- 0.87875 0.87952 0.89318 0.89638 0.91509 Beta virt. eigenvalues -- 0.91662 0.93302 0.93680 0.94184 0.97206 Beta virt. eigenvalues -- 0.97309 0.97375 0.97857 0.98088 1.01231 Beta virt. eigenvalues -- 1.02535 1.02692 1.07610 1.07800 1.08241 Beta virt. eigenvalues -- 1.08457 1.09600 1.09739 1.11196 1.11209 Beta virt. eigenvalues -- 1.11257 1.11323 1.12340 1.15211 1.19838 Beta virt. eigenvalues -- 1.20554 1.20825 1.32795 1.37337 1.37919 Beta virt. eigenvalues -- 1.37958 1.42038 1.45457 1.45640 1.47820 Beta virt. eigenvalues -- 1.47957 1.50228 1.50811 1.64566 1.64740 Beta virt. eigenvalues -- 1.65292 1.70087 1.70339 1.82607 1.88888 Beta virt. eigenvalues -- 1.88977 1.89038 1.91464 1.92008 1.92063 Beta virt. eigenvalues -- 2.03336 2.05352 2.05371 2.05965 2.09564 Beta virt. eigenvalues -- 2.10051 2.29791 2.29800 2.30042 2.30423 Beta virt. eigenvalues -- 2.31191 2.33197 2.35344 2.35398 2.38393 Beta virt. eigenvalues -- 2.39790 2.40473 2.42932 2.43268 2.63525 Beta virt. eigenvalues -- 2.63914 2.64022 2.68163 2.68970 2.69067 Beta virt. eigenvalues -- 2.82378 4.82813 4.84328 4.85961 4.93770 Beta virt. eigenvalues -- 4.94390 6.97921 6.99616 7.07665 21.86959 Beta virt. eigenvalues -- 29.33895 29.35155 29.42620 127.03936 682.74180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 33.433851 -1.619184 -1.599917 -1.495147 0.051712 0.042100 2 S -1.619184 16.346240 0.171930 0.154283 0.362571 -0.013366 3 S -1.599917 0.171930 16.338475 0.151123 -0.015801 -0.012978 4 S -1.495147 0.154283 0.151123 16.291036 -0.013842 0.369899 5 C 0.051712 0.362571 -0.015801 -0.013842 5.164580 0.000002 6 C 0.042100 -0.013366 -0.012978 0.369899 0.000002 5.164550 7 C 0.049984 -0.015688 0.363815 -0.013365 0.000007 0.000001 8 C 0.051775 -0.093123 -0.011634 -0.010673 0.522486 0.000008 9 S -1.619068 0.430815 0.122469 0.102653 -0.093118 -0.011012 10 S -1.495005 0.103373 0.099398 0.395957 -0.010685 -0.093953 11 C 0.042021 -0.011034 -0.010842 -0.093982 0.000008 0.522403 12 C 0.049972 -0.011686 -0.093222 -0.010544 0.000015 0.000007 13 S -1.599455 0.122748 0.425269 0.099075 -0.011643 -0.010819 14 H 0.016589 0.000567 -0.062505 0.000773 -0.000000 -0.000000 15 H 0.016591 0.000934 0.007677 0.000910 -0.000000 -0.000000 16 H 0.017509 0.000866 0.000862 0.007576 -0.000000 -0.036665 17 H 0.017493 0.000674 0.000707 -0.063080 0.000000 0.346626 18 H 0.016357 0.007721 0.000947 0.000925 -0.036430 -0.000000 19 H 0.016365 -0.062375 0.000580 0.000753 0.347073 -0.000000 7 8 9 10 11 12 1 Cr 0.049984 0.051775 -1.619068 -1.495005 0.042021 0.049972 2 S -0.015688 -0.093123 0.430815 0.103373 -0.011034 -0.011686 3 S 0.363815 -0.011634 0.122469 0.099398 -0.010842 -0.093222 4 S -0.013365 -0.010673 0.102653 0.395957 -0.093982 -0.010544 5 C 0.000007 0.522486 -0.093118 -0.010685 0.000008 0.000015 6 C 0.000001 0.000008 -0.011012 -0.093953 0.522403 0.000007 7 C 5.164512 0.000015 -0.011693 -0.010535 0.000007 0.522521 8 C 0.000015 5.164585 0.362521 -0.013861 0.000002 0.000007 9 S -0.011693 0.362521 16.347104 0.154230 -0.013346 -0.015708 10 S -0.010535 -0.013861 0.154230 16.290009 0.369960 -0.013341 11 C 0.000007 0.000002 -0.013346 0.369960 5.164617 0.000001 12 C 0.522521 0.000007 -0.015708 -0.013341 0.000001 5.164523 13 S -0.093209 -0.015819 0.172081 0.150813 -0.012953 0.363836 14 H 0.346995 -0.000000 0.000934 0.000909 -0.000000 -0.036470 15 H -0.036468 -0.000000 0.000565 0.000773 -0.000000 0.346995 16 H -0.000000 0.000000 0.000670 -0.063099 0.346627 0.000000 17 H 0.000000 -0.000000 0.000864 0.007562 -0.036672 -0.000000 18 H -0.000000 0.347074 -0.062363 0.000756 -0.000000 -0.000000 19 H -0.000000 -0.036430 0.007727 0.000926 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.599455 0.016589 0.016591 0.017509 0.017493 0.016357 2 S 0.122748 0.000567 0.000934 0.000866 0.000674 0.007721 3 S 0.425269 -0.062505 0.007677 0.000862 0.000707 0.000947 4 S 0.099075 0.000773 0.000910 0.007576 -0.063080 0.000925 5 C -0.011643 -0.000000 -0.000000 -0.000000 0.000000 -0.036430 6 C -0.010819 -0.000000 -0.000000 -0.036665 0.346626 -0.000000 7 C -0.093209 0.346995 -0.036468 -0.000000 0.000000 -0.000000 8 C -0.015819 -0.000000 -0.000000 0.000000 -0.000000 0.347074 9 S 0.172081 0.000934 0.000565 0.000670 0.000864 -0.062363 10 S 0.150813 0.000909 0.000773 -0.063099 0.007562 0.000756 11 C -0.012953 -0.000000 -0.000000 0.346627 -0.036672 -0.000000 12 C 0.363836 -0.036470 0.346995 0.000000 -0.000000 -0.000000 13 S 16.338151 0.007674 -0.062515 0.000703 0.000860 0.000582 14 H 0.007674 0.518922 -0.002673 0.000000 -0.000000 0.000000 15 H -0.062515 -0.002673 0.518922 -0.000000 0.000000 -0.000000 16 H 0.000703 0.000000 -0.000000 0.519282 -0.002534 -0.000000 17 H 0.000860 -0.000000 0.000000 -0.002534 0.519303 0.000000 18 H 0.000582 0.000000 -0.000000 -0.000000 0.000000 0.518810 19 H 0.000948 -0.000000 0.000000 0.000000 -0.000000 -0.002704 19 1 Cr 0.016365 2 S -0.062375 3 S 0.000580 4 S 0.000753 5 C 0.347073 6 C -0.000000 7 C -0.000000 8 C -0.036430 9 S 0.007727 10 S 0.000926 11 C -0.000000 12 C -0.000000 13 S 0.000948 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002704 19 H 0.518810 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -0.098277 0.066992 0.083290 -0.100776 0.005447 -0.013993 2 S 0.066992 -0.027224 -0.047312 0.022164 -0.003851 0.002379 3 S 0.083290 -0.047312 -0.034512 0.015978 0.001540 0.002813 4 S -0.100776 0.022164 0.015978 0.048183 -0.003500 0.008631 5 C 0.005447 -0.003851 0.001540 -0.003500 0.005304 0.000001 6 C -0.013993 0.002379 0.002813 0.008631 0.000001 -0.011218 7 C 0.007372 0.000945 -0.005099 -0.003610 -0.000004 0.000001 8 C 0.005438 -0.001704 0.000696 -0.001920 0.000505 0.000001 9 S 0.067263 -0.014030 -0.023351 0.010853 -0.001700 0.001483 10 S -0.100542 0.010864 0.007822 0.022645 -0.001921 0.003918 11 C -0.014004 0.001484 0.001708 0.003917 0.000001 -0.000935 12 C 0.007367 0.000352 -0.002266 -0.002011 -0.000002 0.000001 13 S 0.083570 -0.023354 -0.017561 0.007820 0.000696 0.001707 14 H -0.003506 0.000348 0.002306 0.000346 -0.000000 -0.000000 15 H -0.003504 0.000170 0.001134 0.000166 -0.000000 -0.000000 16 H 0.005593 -0.000280 -0.000276 -0.001794 0.000000 -0.000048 17 H 0.005595 -0.000578 -0.000569 -0.003695 0.000000 0.002177 18 H -0.002679 0.000869 0.000124 0.000132 0.000010 -0.000000 19 H -0.002681 0.001763 0.000253 0.000275 -0.001025 -0.000000 7 8 9 10 11 12 1 Cr 0.007372 0.005438 0.067263 -0.100542 -0.014004 0.007367 2 S 0.000945 -0.001704 -0.014030 0.010864 0.001484 0.000352 3 S -0.005099 0.000696 -0.023351 0.007822 0.001708 -0.002266 4 S -0.003610 -0.001920 0.010853 0.022645 0.003917 -0.002011 5 C -0.000004 0.000505 -0.001700 -0.001921 0.000001 -0.000002 6 C 0.000001 0.000001 0.001483 0.003918 -0.000935 0.000001 7 C 0.006951 -0.000002 0.000353 -0.002010 0.000001 0.000657 8 C -0.000002 0.005277 -0.003840 -0.003500 0.000001 -0.000004 9 S 0.000353 -0.003840 -0.027320 0.022078 0.002381 0.000949 10 S -0.002010 -0.003500 0.022078 0.048104 0.008645 -0.003607 11 C 0.000001 0.000001 0.002381 0.008645 -0.011229 0.000001 12 C 0.000657 -0.000004 0.000949 -0.003607 0.000001 0.006928 13 S -0.002259 0.001543 -0.047388 0.015891 0.002814 -0.005089 14 H -0.001340 -0.000000 0.000170 0.000166 -0.000000 0.000015 15 H 0.000016 -0.000000 0.000347 0.000346 -0.000000 -0.001340 16 H 0.000000 0.000000 -0.000578 -0.003694 0.002177 0.000000 17 H 0.000000 0.000000 -0.000280 -0.001795 -0.000048 0.000000 18 H -0.000000 -0.001025 0.001761 0.000275 -0.000000 -0.000000 19 H -0.000000 0.000010 0.000869 0.000132 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr 0.083570 -0.003506 -0.003504 0.005593 0.005595 -0.002679 2 S -0.023354 0.000348 0.000170 -0.000280 -0.000578 0.000869 3 S -0.017561 0.002306 0.001134 -0.000276 -0.000569 0.000124 4 S 0.007820 0.000346 0.000166 -0.001794 -0.003695 0.000132 5 C 0.000696 -0.000000 -0.000000 0.000000 0.000000 0.000010 6 C 0.001707 -0.000000 -0.000000 -0.000048 0.002177 -0.000000 7 C -0.002259 -0.001340 0.000016 0.000000 0.000000 -0.000000 8 C 0.001543 -0.000000 -0.000000 0.000000 0.000000 -0.001025 9 S -0.047388 0.000170 0.000347 -0.000578 -0.000280 0.001761 10 S 0.015891 0.000166 0.000346 -0.003694 -0.001795 0.000275 11 C 0.002814 -0.000000 -0.000000 0.002177 -0.000048 -0.000000 12 C -0.005089 0.000015 -0.001340 0.000000 0.000000 -0.000000 13 S -0.034620 0.001134 0.002304 -0.000569 -0.000275 0.000252 14 H 0.001134 0.000785 0.000062 -0.000000 -0.000000 0.000000 15 H 0.002304 0.000062 0.000785 -0.000000 -0.000000 0.000000 16 H -0.000569 -0.000000 -0.000000 -0.001196 -0.000093 -0.000000 17 H -0.000275 -0.000000 -0.000000 -0.000093 -0.001195 -0.000000 18 H 0.000252 0.000000 0.000000 -0.000000 -0.000000 0.000611 19 H 0.000124 0.000000 0.000000 -0.000000 -0.000000 0.000048 19 1 Cr -0.002681 2 S 0.001763 3 S 0.000253 4 S 0.000275 5 C -0.001025 6 C -0.000000 7 C -0.000000 8 C 0.000010 9 S 0.000869 10 S 0.000132 11 C -0.000000 12 C -0.000000 13 S 0.000124 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H 0.000048 19 H 0.000610 Mulliken charges and spin densities: 1 2 1 Cr -0.394544 -0.002034 2 S 0.123734 -0.010004 3 S 0.123647 -0.013284 4 S 0.125669 0.023805 5 C -0.266935 0.001500 6 C -0.266803 -0.003083 7 C -0.266899 0.001972 8 C -0.266932 0.001476 9 S 0.123676 -0.009981 10 S 0.125813 0.023817 11 C -0.266819 -0.003085 12 C -0.266907 0.001949 13 S 0.123671 -0.013260 14 H 0.208286 0.000486 15 H 0.208287 0.000487 16 H 0.208204 -0.000757 17 H 0.208196 -0.000756 18 H 0.208327 0.000378 19 H 0.208328 0.000377 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.394544 -0.002034 2 S 0.123734 -0.010004 3 S 0.123647 -0.013284 4 S 0.125669 0.023805 5 C -0.058607 0.001877 6 C -0.058607 -0.003839 7 C -0.058613 0.002458 8 C -0.058605 0.001853 9 S 0.123676 -0.009981 10 S 0.125813 0.023817 11 C -0.058615 -0.003843 12 C -0.058620 0.002436 13 S 0.123671 -0.013260 Electronic spatial extent (au): = 645381.8308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1114 Y= -0.0422 Z= -0.0531 Tot= 0.1304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.3944 YY= -116.1770 ZZ= -132.7630 XY= 1.3646 XZ= -11.0522 YZ= -0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3838 YY= 4.6011 ZZ= -11.9849 XY= 1.3646 XZ= -11.0522 YZ= -0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7042.8296 YYY= -9033.5393 ZZZ= 1795.7707 XYY= -2317.9297 XXY= -2950.0696 XXZ= 103.5169 XZZ= -2607.4627 YZZ= -3446.7981 YYZ= 503.9224 XYZ= -294.8868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289528.9198 YYYY= -473008.8845 ZZZZ= -17758.1239 XXXY= -181666.9832 XXXZ= 19560.9808 YYYX= -182767.4401 YYYZ= 40376.5099 ZZZX= 35929.3315 ZZZY= 46585.8228 XXYY= -124298.8833 XXZZ= -54090.6319 YYZZ= -92360.7884 XXYZ= 1976.2331 YYXZ= 2560.0028 ZZXY= -67509.6926 N-N= 2.017203892704D+03 E-N=-1.273229107925D+04 KE= 3.658224477038D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) -0.00036 0.04561 0.01628 0.01521 2 S(33) 0.01107 1.90042 0.67812 0.63391 3 S(33) 0.01455 2.49931 0.89181 0.83368 4 S(33) -0.02440 -4.19114 -1.49550 -1.39802 5 C(13) 0.00306 1.71867 0.61327 0.57329 6 C(13) -0.00667 -3.75058 -1.33830 -1.25106 7 C(13) 0.00402 2.25786 0.80566 0.75314 8 C(13) 0.00305 1.71622 0.61239 0.57247 9 S(33) 0.01107 1.90062 0.67819 0.63398 10 S(33) -0.02441 -4.19197 -1.49580 -1.39829 11 C(13) -0.00668 -3.75326 -1.33926 -1.25195 12 C(13) 0.00402 2.25765 0.80558 0.75307 13 S(33) 0.01455 2.49882 0.89164 0.83352 14 H(1) 0.00013 0.29200 0.10419 0.09740 15 H(1) 0.00013 0.29245 0.10435 0.09755 16 H(1) -0.00019 -0.43228 -0.15425 -0.14419 17 H(1) -0.00019 -0.43157 -0.15400 -0.14396 18 H(1) 0.00010 0.22926 0.08181 0.07647 19 H(1) 0.00010 0.22850 0.08153 0.07622 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.603035 -0.711576 0.108541 2 Atom 0.012179 0.023085 -0.035264 3 Atom 0.038587 -0.005980 -0.032608 4 Atom 0.034608 -0.012345 -0.022263 5 Atom 0.013822 -0.011038 -0.002785 6 Atom -0.000949 -0.000397 0.001346 7 Atom 0.006206 0.002390 -0.008595 8 Atom 0.005583 -0.011065 0.005483 9 Atom -0.042847 0.023106 0.019741 10 Atom -0.030653 -0.012378 0.043030 11 Atom -0.002033 -0.000397 0.002430 12 Atom -0.008188 0.002399 0.005789 13 Atom -0.019400 -0.006041 0.025442 14 Atom 0.000221 -0.000119 -0.000102 15 Atom -0.000270 -0.000119 0.000389 16 Atom 0.000240 0.000113 -0.000353 17 Atom -0.000026 0.000113 -0.000087 18 Atom 0.000339 -0.000621 0.000282 19 Atom 0.000486 -0.000620 0.000134 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.953547 -0.306025 0.455014 2 Atom -0.007523 0.026937 -0.023442 3 Atom 0.005820 0.015342 -0.030797 4 Atom -0.026037 0.031553 -0.020309 5 Atom -0.008468 -0.001838 -0.005177 6 Atom 0.003397 0.002527 -0.003402 7 Atom -0.011051 0.005549 0.004605 8 Atom -0.001286 -0.008499 0.009826 9 Atom 0.013482 -0.017551 0.020626 10 Atom -0.000573 -0.021215 0.033019 11 Atom 0.004782 0.001655 -0.000503 12 Atom -0.010528 -0.006069 0.005696 13 Atom 0.027625 -0.031636 0.014811 14 Atom -0.000491 0.000302 0.000367 15 Atom -0.000594 -0.000095 0.000152 16 Atom 0.000022 -0.000094 -0.000079 17 Atom 0.000075 -0.000310 0.000032 18 Atom -0.000160 -0.000186 0.000457 19 Atom -0.000456 -0.000068 -0.000164 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2656 38.246 13.647 12.757 0.4192 0.8856 -0.1999 1 Cr(53) Bbb -0.0376 1.137 0.406 0.379 0.4308 -0.0002 0.9025 Bcc 1.3032 -39.383 -14.053 -13.137 0.7992 -0.4644 -0.3816 Baa -0.0521 -2.136 -0.762 -0.712 -0.3499 0.2468 0.9037 2 S(33) Bbb 0.0100 0.408 0.146 0.136 0.7567 0.6432 0.1173 Bcc 0.0421 1.727 0.616 0.576 -0.5523 0.7248 -0.4118 Baa -0.0556 -2.279 -0.813 -0.760 -0.1680 0.5342 0.8285 3 S(33) Bbb 0.0138 0.566 0.202 0.189 0.1234 0.8452 -0.5199 Bcc 0.0418 1.712 0.611 0.571 0.9780 -0.0149 0.2079 Baa -0.0402 -1.648 -0.588 -0.550 -0.2177 0.4339 0.8743 4 S(33) Bbb -0.0223 -0.914 -0.326 -0.305 0.5210 0.8091 -0.2718 Bcc 0.0625 2.562 0.914 0.855 0.8253 -0.3963 0.4022 Baa -0.0159 -2.139 -0.763 -0.713 0.2745 0.8811 0.3851 5 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 -0.1014 -0.3718 0.9228 Bcc 0.0164 2.206 0.787 0.736 0.9562 -0.2923 -0.0127 Baa -0.0064 -0.853 -0.304 -0.284 -0.6167 0.6250 0.4786 6 C(13) Bbb 0.0024 0.317 0.113 0.106 0.7864 0.4613 0.4109 Bcc 0.0040 0.535 0.191 0.179 -0.0360 -0.6298 0.7760 Baa -0.0149 -2.004 -0.715 -0.668 -0.4508 -0.4866 0.7483 7 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.4424 0.6064 0.6608 Bcc 0.0156 2.092 0.746 0.698 0.7753 -0.6289 0.0581 Baa -0.0159 -2.140 -0.764 -0.714 -0.1268 0.8816 -0.4546 8 C(13) Bbb -0.0005 -0.065 -0.023 -0.022 0.7814 0.3711 0.5018 Bcc 0.0164 2.205 0.787 0.736 -0.6110 0.2916 0.7359 Baa -0.0521 -2.136 -0.762 -0.712 0.9227 -0.2467 0.2963 9 S(33) Bbb 0.0099 0.407 0.145 0.136 -0.3846 -0.6428 0.6625 Bcc 0.0422 1.729 0.617 0.577 -0.0270 0.7252 0.6880 Baa -0.0402 -1.649 -0.588 -0.550 0.8167 -0.4341 0.3803 10 S(33) Bbb -0.0223 -0.914 -0.326 -0.305 0.5390 0.8092 -0.2339 Bcc 0.0625 2.564 0.915 0.855 -0.2062 0.3960 0.8948 Baa -0.0064 -0.853 -0.304 -0.284 0.7599 -0.6249 -0.1789 11 C(13) Bbb 0.0024 0.317 0.113 0.106 -0.1753 -0.4620 0.8694 Bcc 0.0040 0.536 0.191 0.179 0.6259 0.6293 0.4607 Baa -0.0149 -2.005 -0.715 -0.669 0.8656 0.4862 0.1198 12 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.2356 -0.6066 0.7593 Bcc 0.0156 2.091 0.746 0.698 -0.4419 0.6291 0.6396 Baa -0.0556 -2.279 -0.813 -0.760 0.7495 -0.5346 0.3904 13 S(33) Bbb 0.0138 0.565 0.202 0.188 0.4814 0.8450 0.2329 Bcc 0.0418 1.714 0.612 0.572 -0.4544 0.0134 0.8907 Baa -0.0008 -0.424 -0.151 -0.141 0.4897 0.6635 -0.5657 14 H(1) Bbb 0.0002 0.118 0.042 0.039 0.2638 0.5057 0.8214 Bcc 0.0006 0.306 0.109 0.102 0.8310 -0.5515 0.0726 Baa -0.0008 -0.424 -0.151 -0.141 0.7477 0.6636 -0.0256 15 H(1) Bbb 0.0002 0.117 0.042 0.039 0.4740 -0.5063 0.7204 Bcc 0.0006 0.306 0.109 0.102 -0.4650 0.5508 0.6931 Baa -0.0004 -0.202 -0.072 -0.067 0.1437 0.1503 0.9781 16 H(1) Bbb 0.0001 0.062 0.022 0.021 -0.2550 0.9606 -0.1102 Bcc 0.0003 0.140 0.050 0.047 0.9562 0.2336 -0.1764 Baa -0.0004 -0.202 -0.072 -0.067 0.6702 -0.1500 0.7269 17 H(1) Bbb 0.0001 0.062 0.022 0.021 -0.0755 0.9605 0.2678 Bcc 0.0003 0.140 0.050 0.047 0.7384 0.2344 -0.6324 Baa -0.0008 -0.436 -0.155 -0.145 0.0678 0.9253 -0.3730 18 H(1) Bbb 0.0002 0.089 0.032 0.030 0.7938 0.1764 0.5821 Bcc 0.0007 0.347 0.124 0.116 -0.6044 0.3356 0.7225 Baa -0.0008 -0.436 -0.156 -0.145 0.3333 0.9248 0.1832 19 H(1) Bbb 0.0002 0.089 0.032 0.030 -0.0454 -0.1784 0.9829 Bcc 0.0006 0.347 0.124 0.116 0.9417 -0.3359 -0.0175 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 15:41:56 2017, MaxMem= 16106127360 cpu: 6.9 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-24\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,20.2811640528,26.0169602271,-4.4915082378\S,2 0.980884674,26.86702011,-6.5509818721\S,19.6356704728,24.2778938155,-5 .9084707943\S,18.2583703391,26.8893973752,-5.2447986456\C,22.519467934 9,27.5523803828,-6.3226461905\C,17.4903830068,27.6310397766,-3.9222465 415\C,20.065090063,22.8173401304,-5.1523485479\C,23.1128666983,27.5518 719541,-5.0796729533\S,22.3227718176,26.8659873268,-3.7401470766\S,19. 5949992672,26.8889946324,-2.4450247149\C,18.083751411,27.6309628384,-2 .6792738466\C,20.6584311017,22.817010839,-3.9094040412\S,20.9767469658 ,24.2771341138,-3.0994344221\H,19.8596314796,21.8909028579,-5.68415894 23\H,20.9426050047,21.8903221272,-3.4156318349\H,17.6085245369,28.1010 013389,-1.8211334034\H,16.5243184434,28.101212333,-4.0921020523\H,24.0 985087439,27.983861539,-4.9208097222\H,23.0158089865,27.9847312818,-7. 1887041606\\Version=ES64L-G16RevA.03\HF=-3665.9095377\S2=0.275666\S2-1 =0.\S2A=0.004331\RMSD=9.572e-09\RMSF=2.614e-05\Dipole=0.04381,-0.01661 84,-0.0208748\Quadrupole=5.4896408,3.4208268,-8.9104676,1.0145389,-8.2 170733,-0.6407796\PG=Unknown\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Leave Link 9999 at Wed Nov 1 15:41:56 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 Job cpu time: 0 days 5 hours 53 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 22 minutes 6.3 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 15:41:56 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 15:41:56 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,0,20.2811640528,26.0169602271,-4.4915082378 S,0,20.980884674,26.86702011,-6.5509818721 S,0,19.6356704728,24.2778938155,-5.9084707943 S,0,18.2583703391,26.8893973752,-5.2447986456 C,0,22.5194679349,27.5523803828,-6.3226461905 C,0,17.4903830068,27.6310397766,-3.9222465415 C,0,20.065090063,22.8173401304,-5.1523485479 C,0,23.1128666983,27.5518719541,-5.0796729533 S,0,22.3227718176,26.8659873268,-3.7401470766 S,0,19.5949992672,26.8889946324,-2.4450247149 C,0,18.083751411,27.6309628384,-2.6792738466 C,0,20.6584311017,22.817010839,-3.9094040412 S,0,20.9767469658,24.2771341138,-3.0994344221 H,0,19.8596314796,21.8909028579,-5.6841589423 H,0,20.9426050047,21.8903221272,-3.4156318349 H,0,17.6085245369,28.1010013389,-1.8211334034 H,0,16.5243184434,28.101212333,-4.0921020523 H,0,24.0985087439,27.983861539,-4.9208097222 H,0,23.0158089865,27.9847312818,-7.1887041606 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 15:41:57 2017, MaxMem= 16106127360 cpu: 8.4 elap: 0.5 (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) 2.3353 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3343 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3282 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3353 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.328 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.3342 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.6997 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.6998 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.6997 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3774 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.3773 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.3773 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.6997 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.6998 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.6998 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 79.5554 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 80.7108 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 83.6532 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 136.654 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 135.0687 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 80.939 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 135.0661 calculate D2E/DX2 analytically ! ! A8 A(3,1,10) 136.9874 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 83.6339 calculate D2E/DX2 analytically ! ! A10 A(4,1,9) 136.6723 calculate D2E/DX2 analytically ! ! A11 A(4,1,10) 83.5678 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 136.9849 calculate D2E/DX2 analytically ! ! A13 A(9,1,10) 80.7149 calculate D2E/DX2 analytically ! ! A14 A(9,1,13) 79.548 calculate D2E/DX2 analytically ! ! A15 A(10,1,13) 80.9539 calculate D2E/DX2 analytically ! ! A16 A(1,2,5) 107.429 calculate D2E/DX2 analytically ! ! A17 A(1,3,7) 107.4739 calculate D2E/DX2 analytically ! ! A18 A(1,4,6) 107.7174 calculate D2E/DX2 analytically ! ! A19 A(2,5,8) 120.7344 calculate D2E/DX2 analytically ! ! A20 A(2,5,19) 117.7958 calculate D2E/DX2 analytically ! ! A21 A(8,5,19) 121.4694 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 120.4988 calculate D2E/DX2 analytically ! ! A23 A(4,6,17) 117.9299 calculate D2E/DX2 analytically ! ! A24 A(11,6,17) 121.5712 calculate D2E/DX2 analytically ! ! A25 A(3,7,12) 120.6953 calculate D2E/DX2 analytically ! ! A26 A(3,7,14) 117.8138 calculate D2E/DX2 analytically ! ! A27 A(12,7,14) 121.4904 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 120.7361 calculate D2E/DX2 analytically ! ! A29 A(5,8,18) 121.4667 calculate D2E/DX2 analytically ! ! A30 A(9,8,18) 117.7968 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 107.4294 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 107.7234 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 120.4918 calculate D2E/DX2 analytically ! ! A34 A(6,11,16) 121.5818 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 117.9264 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 120.6966 calculate D2E/DX2 analytically ! ! A37 A(7,12,15) 121.492 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 117.8108 calculate D2E/DX2 analytically ! ! A39 A(1,13,12) 107.474 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -137.0308 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 140.561 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) 1.1104 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) 70.3567 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -67.1775 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 136.7991 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,7) -141.0644 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 66.9148 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,7) -70.7733 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,7) -1.3528 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -139.223 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) 139.9798 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) -68.8957 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,6) 0.2405 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,6) 69.5838 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) -1.1121 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,8) 67.1884 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,8) -70.3425 calculate D2E/DX2 analytically ! ! D19 D(10,1,9,8) -140.5415 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,8) 137.0347 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,11) 68.8964 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,11) -69.5618 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) -0.243 calculate D2E/DX2 analytically ! ! D24 D(9,1,10,11) 139.2388 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,11) -139.9743 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,12) -66.9266 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,12) 1.3509 calculate D2E/DX2 analytically ! ! D28 D(4,1,13,12) 70.7495 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,12) -136.8009 calculate D2E/DX2 analytically ! ! D30 D(10,1,13,12) 141.0598 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) -0.9603 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,19) 178.817 calculate D2E/DX2 analytically ! ! D33 D(1,3,7,12) 1.175 calculate D2E/DX2 analytically ! ! D34 D(1,3,7,14) -178.5583 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,11) -0.2046 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) 179.74 calculate D2E/DX2 analytically ! ! D37 D(2,5,8,9) -0.0043 calculate D2E/DX2 analytically ! ! D38 D(2,5,8,18) 179.7722 calculate D2E/DX2 analytically ! ! D39 D(19,5,8,9) -179.7734 calculate D2E/DX2 analytically ! ! D40 D(19,5,8,18) 0.0031 calculate D2E/DX2 analytically ! ! D41 D(4,6,11,10) -0.0064 calculate D2E/DX2 analytically ! ! D42 D(4,6,11,16) 179.9436 calculate D2E/DX2 analytically ! ! D43 D(17,6,11,10) -179.9489 calculate D2E/DX2 analytically ! ! D44 D(17,6,11,16) 0.0011 calculate D2E/DX2 analytically ! ! D45 D(3,7,12,13) -0.0047 calculate D2E/DX2 analytically ! ! D46 D(3,7,12,15) -179.7204 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,13) 179.7187 calculate D2E/DX2 analytically ! ! D48 D(14,7,12,15) 0.003 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,1) 0.9665 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,1) -178.818 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,6) 0.2138 calculate D2E/DX2 analytically ! ! D52 D(1,10,11,16) -179.738 calculate D2E/DX2 analytically ! ! D53 D(7,12,13,1) -1.1682 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,1) 178.5577 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 15:41:57 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 20.281164 26.016960 -4.491508 2 16 0 20.980885 26.867020 -6.550982 3 16 0 19.635670 24.277894 -5.908471 4 16 0 18.258370 26.889397 -5.244799 5 6 0 22.519468 27.552380 -6.322646 6 6 0 17.490383 27.631040 -3.922247 7 6 0 20.065090 22.817340 -5.152349 8 6 0 23.112867 27.551872 -5.079673 9 16 0 22.322772 26.865987 -3.740147 10 16 0 19.594999 26.888995 -2.445025 11 6 0 18.083751 27.630963 -2.679274 12 6 0 20.658431 22.817011 -3.909404 13 16 0 20.976747 24.277134 -3.099434 14 1 0 19.859631 21.890903 -5.684159 15 1 0 20.942605 21.890322 -3.415632 16 1 0 17.608525 28.101001 -1.821133 17 1 0 16.524318 28.101212 -4.092102 18 1 0 24.098509 27.983862 -4.920810 19 1 0 23.015809 27.984731 -7.188704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.335303 0.000000 3 S 2.334266 2.987641 0.000000 4 S 2.328151 3.019718 3.026114 0.000000 5 C 3.274231 1.699734 4.382932 4.445026 0.000000 6 C 3.273801 4.435942 4.448700 1.699701 5.573132 7 C 3.274289 4.381183 1.699806 4.455831 5.460236 8 C 3.274207 2.679388 4.847343 4.902272 1.377354 9 S 2.335284 3.114716 4.315133 4.334038 2.679389 10 S 2.327952 4.333595 4.337622 3.102469 4.901892 11 C 3.273808 4.895622 4.907060 2.676253 5.740725 12 C 3.274271 4.846079 2.678896 4.912016 5.631245 13 S 2.334245 4.315172 3.112743 4.337750 4.847300 14 H 4.315606 5.174006 2.407945 5.267070 6.287664 15 H 4.315571 5.882126 3.690911 5.961688 6.557144 16 H 4.314757 5.938602 5.952462 3.689413 6.684457 17 H 4.314803 5.237395 5.253330 2.409178 6.420153 18 H 4.315683 3.691121 5.884437 5.950633 2.155155 19 H 4.315701 2.407672 5.177352 5.254688 1.087813 6 7 8 9 10 6 C 0.000000 7 C 5.595889 0.000000 8 C 5.740926 5.631165 0.000000 9 S 4.895962 4.845924 1.699711 0.000000 10 S 2.676233 4.912124 4.444791 3.019704 0.000000 11 C 1.377341 5.763052 5.573165 4.436207 1.699782 12 C 5.762948 1.377303 5.460100 4.380969 4.456046 13 S 4.907182 2.678913 4.382723 2.987383 3.026433 14 H 6.454986 1.087806 6.557096 5.881982 5.961790 15 H 6.717911 2.155361 6.287465 5.173723 5.267338 16 H 2.156269 6.711839 6.420078 5.237557 2.409208 17 H 1.087747 6.448294 6.684762 5.938999 3.689365 18 H 6.692454 6.558584 1.087816 2.407665 5.254507 19 H 6.428466 6.289310 2.155180 3.691129 5.950216 11 12 13 14 15 11 C 0.000000 12 C 5.596100 0.000000 13 S 4.449059 1.699805 0.000000 14 H 6.717989 2.155345 3.690914 0.000000 15 H 6.455248 1.087804 2.407907 2.513772 0.000000 16 H 1.087742 6.448516 5.253659 7.652174 7.227106 17 H 2.156165 6.711710 5.952569 7.226818 7.652060 18 H 6.428556 6.289151 5.177126 7.461563 7.025419 19 H 6.692182 6.558687 5.884401 7.025657 7.461640 16 17 18 19 16 H 0.000000 17 H 2.516506 0.000000 18 H 7.193164 7.620294 0.000000 19 H 7.619912 7.193189 2.513083 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4210786 0.4091024 0.3557934 Leave Link 202 at Wed Nov 1 15:41:57 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 2017.2038927040 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 15:41:57 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= 4.67D-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= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Wed Nov 1 15:41:57 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 15:41:58 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 = 0.2757 S= 0.2250 Leave Link 401 at Wed Nov 1 15:41:58 2017, MaxMem= 16106127360 cpu: 6.9 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= -3665.90953765578 DIIS: error= 7.39D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90953765578 IErMin= 1 ErrMin= 7.39D-09 ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=8.66D-07 OVMax= 1.48D-07 SCF Done: E(UB3LYP) = -3665.90953766 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2757 S= 0.2250 = 0.000000000000E+00 KE= 3.658224479054D+03 PE=-1.273229108127D+04 EE= 3.390953171853D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2757, after 0.0043 Leave Link 502 at Wed Nov 1 15:42:05 2017, MaxMem= 16106127360 cpu: 106.8 elap: 6.7 (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 0.53857086D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85574546D-01 **** Warning!!: The largest beta MO coefficient is 0.53868758D+02 **** Warning!!: The smallest beta delta epsilon is 0.85037503D-01 Leave Link 801 at Wed Nov 1 15:42:05 2017, MaxMem= 16106127360 cpu: 0.5 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 15:42:05 2017, MaxMem= 16106127360 cpu: 8.3 elap: 0.5 (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 15:42:05 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 15:44:25 2017, MaxMem= 16106127360 cpu: 2236.3 elap: 139.8 (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= 2.08D+03 1.92D+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= 7.43D+02 4.47D+00. 57 vectors produced by pass 2 Test12= 5.53D-14 1.67D-09 XBig12= 3.78D+01 8.70D-01. 57 vectors produced by pass 3 Test12= 5.53D-14 1.67D-09 XBig12= 9.29D-01 2.28D-01. 57 vectors produced by pass 4 Test12= 5.53D-14 1.67D-09 XBig12= 1.22D-02 2.59D-02. 57 vectors produced by pass 5 Test12= 5.53D-14 1.67D-09 XBig12= 8.57D-05 1.62D-03. 57 vectors produced by pass 6 Test12= 5.53D-14 1.67D-09 XBig12= 9.05D-07 1.49D-04. 45 vectors produced by pass 7 Test12= 5.53D-14 1.67D-09 XBig12= 6.60D-09 1.54D-05. 18 vectors produced by pass 8 Test12= 5.53D-14 1.67D-09 XBig12= 3.82D-11 7.70D-07. 3 vectors produced by pass 9 Test12= 5.53D-14 1.67D-09 XBig12= 2.11D-13 4.62D-08. 2 vectors produced by pass 10 Test12= 5.53D-14 1.67D-09 XBig12= 1.44D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 467 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.19 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 15:48:56 2017, MaxMem= 16106127360 cpu: 4334.1 elap: 271.0 (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 -- -215.76288 -88.88415 -88.88413 -88.88397 -88.88394 Alpha occ. eigenvalues -- -88.88344 -88.88342 -24.74427 -21.05277 -21.04658 Alpha occ. eigenvalues -- -21.03202 -10.23676 -10.23672 -10.23667 -10.23622 Alpha occ. eigenvalues -- -10.23618 -10.23612 -7.95780 -7.95775 -7.95764 Alpha occ. eigenvalues -- -7.95759 -7.95723 -7.95719 -5.92045 -5.92041 Alpha occ. eigenvalues -- -5.92029 -5.92025 -5.91989 -5.91984 -5.91762 Alpha occ. eigenvalues -- -5.91761 -5.91748 -5.91747 -5.91716 -5.91715 Alpha occ. eigenvalues -- -5.91469 -5.91466 -5.91450 -5.91448 -5.91414 Alpha occ. eigenvalues -- -5.91412 -2.91260 -1.87822 -1.85579 -1.84126 Alpha occ. eigenvalues -- -0.85370 -0.84853 -0.84836 -0.76498 -0.75383 Alpha occ. eigenvalues -- -0.75358 -0.69019 -0.66357 -0.66298 -0.56841 Alpha occ. eigenvalues -- -0.54333 -0.54263 -0.50252 -0.49901 -0.49897 Alpha occ. eigenvalues -- -0.47284 -0.40819 -0.40763 -0.40365 -0.37351 Alpha occ. eigenvalues -- -0.37183 -0.37106 -0.37070 -0.35872 -0.32814 Alpha occ. eigenvalues -- -0.30457 -0.30223 -0.30050 -0.29855 -0.27705 Alpha occ. eigenvalues -- -0.27461 -0.27369 -0.25738 -0.24667 -0.23589 Alpha occ. eigenvalues -- -0.22384 Alpha virt. eigenvalues -- -0.13826 -0.10712 -0.10440 -0.05447 -0.04903 Alpha virt. eigenvalues -- -0.01765 -0.01741 -0.00966 0.01220 0.01993 Alpha virt. eigenvalues -- 0.02051 0.02355 0.02657 0.04249 0.04381 Alpha virt. eigenvalues -- 0.04415 0.05813 0.06249 0.06295 0.07149 Alpha virt. eigenvalues -- 0.08766 0.08778 0.08912 0.09014 0.09116 Alpha virt. eigenvalues -- 0.09839 0.09952 0.10037 0.10644 0.12333 Alpha virt. eigenvalues -- 0.12656 0.12717 0.12873 0.12913 0.13565 Alpha virt. eigenvalues -- 0.13647 0.14803 0.15089 0.17834 0.17845 Alpha virt. eigenvalues -- 0.18562 0.18630 0.18715 0.18723 0.19066 Alpha virt. eigenvalues -- 0.21760 0.22434 0.24388 0.24587 0.24838 Alpha virt. eigenvalues -- 0.25018 0.25061 0.30347 0.30989 0.31055 Alpha virt. eigenvalues -- 0.31589 0.32023 0.34564 0.34997 0.36237 Alpha virt. eigenvalues -- 0.38583 0.42461 0.42671 0.44903 0.47225 Alpha virt. eigenvalues -- 0.47233 0.48137 0.48269 0.50033 0.52020 Alpha virt. eigenvalues -- 0.52406 0.52709 0.52818 0.54152 0.54268 Alpha virt. eigenvalues -- 0.55671 0.55694 0.56423 0.56475 0.57046 Alpha virt. eigenvalues -- 0.58001 0.59165 0.61538 0.61681 0.63834 Alpha virt. eigenvalues -- 0.64563 0.66043 0.66220 0.66741 0.67169 Alpha virt. eigenvalues -- 0.68536 0.69276 0.69653 0.70461 0.71016 Alpha virt. eigenvalues -- 0.71124 0.75711 0.76858 0.77769 0.78040 Alpha virt. eigenvalues -- 0.79725 0.79938 0.82082 0.83484 0.85563 Alpha virt. eigenvalues -- 0.85617 0.85670 0.86011 0.87309 0.87671 Alpha virt. eigenvalues -- 0.87859 0.87948 0.89323 0.89638 0.91522 Alpha virt. eigenvalues -- 0.91646 0.93299 0.93693 0.94155 0.97191 Alpha virt. eigenvalues -- 0.97303 0.97387 0.97924 0.98032 1.01257 Alpha virt. eigenvalues -- 1.02472 1.02738 1.07593 1.07802 1.08253 Alpha virt. eigenvalues -- 1.08515 1.09568 1.09743 1.11201 1.11202 Alpha virt. eigenvalues -- 1.11206 1.11328 1.12337 1.15214 1.19836 Alpha virt. eigenvalues -- 1.20550 1.20822 1.32859 1.37296 1.37960 Alpha virt. eigenvalues -- 1.37964 1.42037 1.45428 1.45644 1.47677 Alpha virt. eigenvalues -- 1.48006 1.50358 1.50773 1.64634 1.64687 Alpha virt. eigenvalues -- 1.65291 1.69897 1.70508 1.82622 1.88879 Alpha virt. eigenvalues -- 1.88994 1.89029 1.91464 1.92024 1.92044 Alpha virt. eigenvalues -- 2.03332 2.05354 2.05370 2.05963 2.09552 Alpha virt. eigenvalues -- 2.10057 2.29789 2.29802 2.30040 2.30423 Alpha virt. eigenvalues -- 2.31116 2.33196 2.35343 2.35396 2.38567 Alpha virt. eigenvalues -- 2.40180 2.40257 2.42783 2.43290 2.63525 Alpha virt. eigenvalues -- 2.63927 2.64006 2.68161 2.68977 2.69057 Alpha virt. eigenvalues -- 2.82402 4.83002 4.84388 4.85788 4.93384 Alpha virt. eigenvalues -- 4.94786 6.98291 6.99248 7.07716 21.86975 Alpha virt. eigenvalues -- 29.34243 29.34806 29.42657 127.03941 682.74181 Beta occ. eigenvalues -- -215.76288 -88.88418 -88.88415 -88.88400 -88.88398 Beta occ. eigenvalues -- -88.88336 -88.88334 -24.74437 -21.05333 -21.04601 Beta occ. eigenvalues -- -21.03227 -10.23676 -10.23672 -10.23666 -10.23622 Beta occ. eigenvalues -- -10.23617 -10.23612 -7.95781 -7.95777 -7.95766 Beta occ. eigenvalues -- -7.95762 -7.95718 -7.95713 -5.92048 -5.92044 Beta occ. eigenvalues -- -5.92033 -5.92028 -5.91981 -5.91976 -5.91763 Beta occ. eigenvalues -- -5.91762 -5.91750 -5.91749 -5.91708 -5.91707 Beta occ. eigenvalues -- -5.91478 -5.91475 -5.91462 -5.91460 -5.91392 Beta occ. eigenvalues -- -5.91390 -2.91288 -1.87900 -1.85498 -1.84218 Beta occ. eigenvalues -- -0.85369 -0.84860 -0.84825 -0.76496 -0.75382 Beta occ. eigenvalues -- -0.75353 -0.69017 -0.66346 -0.66302 -0.56840 Beta occ. eigenvalues -- -0.54340 -0.54252 -0.50251 -0.49901 -0.49894 Beta occ. eigenvalues -- -0.47285 -0.40821 -0.40755 -0.40363 -0.37341 Beta occ. eigenvalues -- -0.37182 -0.37142 -0.37031 -0.35869 -0.32809 Beta occ. eigenvalues -- -0.30433 -0.30233 -0.30004 -0.29884 -0.27723 Beta occ. eigenvalues -- -0.27526 -0.27276 -0.25736 -0.24737 -0.23662 Beta occ. eigenvalues -- -0.22324 Beta virt. eigenvalues -- -0.13820 -0.10811 -0.10419 -0.05291 -0.05059 Beta virt. eigenvalues -- -0.01782 -0.01728 -0.00968 0.01223 0.01988 Beta virt. eigenvalues -- 0.02051 0.02364 0.02657 0.04251 0.04368 Beta virt. eigenvalues -- 0.04426 0.05816 0.06251 0.06300 0.07139 Beta virt. eigenvalues -- 0.08737 0.08809 0.08906 0.09024 0.09107 Beta virt. eigenvalues -- 0.09837 0.09974 0.10016 0.10642 0.12334 Beta virt. eigenvalues -- 0.12654 0.12719 0.12860 0.12936 0.13567 Beta virt. eigenvalues -- 0.13648 0.14820 0.15076 0.17836 0.17848 Beta virt. eigenvalues -- 0.18561 0.18623 0.18711 0.18733 0.19071 Beta virt. eigenvalues -- 0.21761 0.22426 0.24408 0.24566 0.24841 Beta virt. eigenvalues -- 0.24885 0.25174 0.30348 0.30992 0.31073 Beta virt. eigenvalues -- 0.31633 0.31981 0.34563 0.35003 0.36217 Beta virt. eigenvalues -- 0.38585 0.42435 0.42695 0.44905 0.47203 Beta virt. eigenvalues -- 0.47256 0.48142 0.48265 0.50034 0.52052 Beta virt. eigenvalues -- 0.52376 0.52711 0.52821 0.54160 0.54261 Beta virt. eigenvalues -- 0.55661 0.55709 0.56424 0.56471 0.57053 Beta virt. eigenvalues -- 0.58003 0.59166 0.61496 0.61725 0.63839 Beta virt. eigenvalues -- 0.64566 0.66039 0.66224 0.66745 0.67170 Beta virt. eigenvalues -- 0.68540 0.69296 0.69638 0.70494 0.70985 Beta virt. eigenvalues -- 0.71126 0.75712 0.76858 0.77774 0.78047 Beta virt. eigenvalues -- 0.79724 0.79944 0.82086 0.83488 0.85568 Beta virt. eigenvalues -- 0.85616 0.85677 0.86085 0.87227 0.87653 Beta virt. eigenvalues -- 0.87875 0.87952 0.89318 0.89638 0.91509 Beta virt. eigenvalues -- 0.91662 0.93302 0.93680 0.94184 0.97206 Beta virt. eigenvalues -- 0.97309 0.97375 0.97857 0.98088 1.01231 Beta virt. eigenvalues -- 1.02535 1.02692 1.07610 1.07800 1.08241 Beta virt. eigenvalues -- 1.08457 1.09600 1.09739 1.11196 1.11209 Beta virt. eigenvalues -- 1.11257 1.11323 1.12340 1.15211 1.19838 Beta virt. eigenvalues -- 1.20554 1.20825 1.32795 1.37337 1.37919 Beta virt. eigenvalues -- 1.37958 1.42038 1.45457 1.45640 1.47820 Beta virt. eigenvalues -- 1.47957 1.50228 1.50811 1.64566 1.64740 Beta virt. eigenvalues -- 1.65292 1.70087 1.70339 1.82607 1.88888 Beta virt. eigenvalues -- 1.88977 1.89038 1.91464 1.92008 1.92063 Beta virt. eigenvalues -- 2.03336 2.05352 2.05371 2.05965 2.09564 Beta virt. eigenvalues -- 2.10051 2.29791 2.29800 2.30042 2.30423 Beta virt. eigenvalues -- 2.31191 2.33197 2.35344 2.35398 2.38393 Beta virt. eigenvalues -- 2.39790 2.40473 2.42932 2.43268 2.63525 Beta virt. eigenvalues -- 2.63914 2.64022 2.68163 2.68970 2.69067 Beta virt. eigenvalues -- 2.82378 4.82813 4.84328 4.85961 4.93770 Beta virt. eigenvalues -- 4.94390 6.97921 6.99616 7.07665 21.86959 Beta virt. eigenvalues -- 29.33895 29.35155 29.42620 127.03936 682.74180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 33.433850 -1.619184 -1.599917 -1.495147 0.051712 0.042100 2 S -1.619184 16.346240 0.171930 0.154283 0.362571 -0.013366 3 S -1.599917 0.171930 16.338475 0.151123 -0.015801 -0.012978 4 S -1.495147 0.154283 0.151123 16.291036 -0.013842 0.369899 5 C 0.051712 0.362571 -0.015801 -0.013842 5.164580 0.000002 6 C 0.042100 -0.013366 -0.012978 0.369899 0.000002 5.164550 7 C 0.049984 -0.015688 0.363815 -0.013365 0.000007 0.000001 8 C 0.051775 -0.093123 -0.011634 -0.010673 0.522486 0.000008 9 S -1.619068 0.430815 0.122469 0.102653 -0.093118 -0.011012 10 S -1.495005 0.103373 0.099398 0.395957 -0.010685 -0.093953 11 C 0.042021 -0.011034 -0.010842 -0.093982 0.000008 0.522403 12 C 0.049972 -0.011686 -0.093222 -0.010544 0.000015 0.000007 13 S -1.599455 0.122748 0.425269 0.099075 -0.011643 -0.010819 14 H 0.016589 0.000567 -0.062505 0.000773 -0.000000 -0.000000 15 H 0.016591 0.000934 0.007677 0.000910 -0.000000 -0.000000 16 H 0.017509 0.000866 0.000862 0.007576 -0.000000 -0.036665 17 H 0.017493 0.000674 0.000707 -0.063080 0.000000 0.346626 18 H 0.016357 0.007721 0.000947 0.000925 -0.036430 -0.000000 19 H 0.016365 -0.062375 0.000580 0.000753 0.347073 -0.000000 7 8 9 10 11 12 1 Cr 0.049984 0.051775 -1.619068 -1.495005 0.042021 0.049972 2 S -0.015688 -0.093123 0.430815 0.103373 -0.011034 -0.011686 3 S 0.363815 -0.011634 0.122469 0.099398 -0.010842 -0.093222 4 S -0.013365 -0.010673 0.102653 0.395957 -0.093982 -0.010544 5 C 0.000007 0.522486 -0.093118 -0.010685 0.000008 0.000015 6 C 0.000001 0.000008 -0.011012 -0.093953 0.522403 0.000007 7 C 5.164512 0.000015 -0.011693 -0.010535 0.000007 0.522521 8 C 0.000015 5.164585 0.362521 -0.013861 0.000002 0.000007 9 S -0.011693 0.362521 16.347104 0.154230 -0.013346 -0.015708 10 S -0.010535 -0.013861 0.154230 16.290009 0.369960 -0.013341 11 C 0.000007 0.000002 -0.013346 0.369960 5.164617 0.000001 12 C 0.522521 0.000007 -0.015708 -0.013341 0.000001 5.164523 13 S -0.093209 -0.015819 0.172081 0.150813 -0.012953 0.363836 14 H 0.346995 -0.000000 0.000934 0.000909 -0.000000 -0.036470 15 H -0.036468 -0.000000 0.000565 0.000773 -0.000000 0.346995 16 H -0.000000 0.000000 0.000670 -0.063099 0.346627 0.000000 17 H 0.000000 -0.000000 0.000864 0.007562 -0.036672 -0.000000 18 H -0.000000 0.347074 -0.062363 0.000756 -0.000000 -0.000000 19 H -0.000000 -0.036430 0.007727 0.000926 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.599455 0.016589 0.016591 0.017509 0.017493 0.016357 2 S 0.122748 0.000567 0.000934 0.000866 0.000674 0.007721 3 S 0.425269 -0.062505 0.007677 0.000862 0.000707 0.000947 4 S 0.099075 0.000773 0.000910 0.007576 -0.063080 0.000925 5 C -0.011643 -0.000000 -0.000000 -0.000000 0.000000 -0.036430 6 C -0.010819 -0.000000 -0.000000 -0.036665 0.346626 -0.000000 7 C -0.093209 0.346995 -0.036468 -0.000000 0.000000 -0.000000 8 C -0.015819 -0.000000 -0.000000 0.000000 -0.000000 0.347074 9 S 0.172081 0.000934 0.000565 0.000670 0.000864 -0.062363 10 S 0.150813 0.000909 0.000773 -0.063099 0.007562 0.000756 11 C -0.012953 -0.000000 -0.000000 0.346627 -0.036672 -0.000000 12 C 0.363836 -0.036470 0.346995 0.000000 -0.000000 -0.000000 13 S 16.338151 0.007674 -0.062515 0.000703 0.000860 0.000582 14 H 0.007674 0.518922 -0.002673 0.000000 -0.000000 0.000000 15 H -0.062515 -0.002673 0.518922 -0.000000 0.000000 -0.000000 16 H 0.000703 0.000000 -0.000000 0.519282 -0.002534 -0.000000 17 H 0.000860 -0.000000 0.000000 -0.002534 0.519303 0.000000 18 H 0.000582 0.000000 -0.000000 -0.000000 0.000000 0.518810 19 H 0.000948 -0.000000 0.000000 0.000000 -0.000000 -0.002704 19 1 Cr 0.016365 2 S -0.062375 3 S 0.000580 4 S 0.000753 5 C 0.347073 6 C -0.000000 7 C -0.000000 8 C -0.036430 9 S 0.007727 10 S 0.000926 11 C -0.000000 12 C -0.000000 13 S 0.000948 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002704 19 H 0.518810 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -0.098277 0.066992 0.083290 -0.100776 0.005447 -0.013993 2 S 0.066992 -0.027224 -0.047312 0.022164 -0.003851 0.002379 3 S 0.083290 -0.047312 -0.034512 0.015978 0.001540 0.002813 4 S -0.100776 0.022164 0.015978 0.048183 -0.003500 0.008631 5 C 0.005447 -0.003851 0.001540 -0.003500 0.005304 0.000001 6 C -0.013993 0.002379 0.002813 0.008631 0.000001 -0.011218 7 C 0.007372 0.000945 -0.005099 -0.003610 -0.000004 0.000001 8 C 0.005438 -0.001704 0.000696 -0.001920 0.000505 0.000001 9 S 0.067263 -0.014030 -0.023351 0.010853 -0.001700 0.001483 10 S -0.100542 0.010864 0.007822 0.022645 -0.001921 0.003918 11 C -0.014004 0.001484 0.001708 0.003917 0.000001 -0.000935 12 C 0.007367 0.000352 -0.002266 -0.002011 -0.000002 0.000001 13 S 0.083570 -0.023354 -0.017561 0.007820 0.000696 0.001707 14 H -0.003506 0.000348 0.002306 0.000346 -0.000000 -0.000000 15 H -0.003504 0.000170 0.001134 0.000166 -0.000000 -0.000000 16 H 0.005593 -0.000280 -0.000276 -0.001794 0.000000 -0.000048 17 H 0.005595 -0.000578 -0.000569 -0.003695 0.000000 0.002177 18 H -0.002679 0.000869 0.000124 0.000132 0.000010 -0.000000 19 H -0.002681 0.001763 0.000253 0.000275 -0.001025 -0.000000 7 8 9 10 11 12 1 Cr 0.007372 0.005438 0.067263 -0.100542 -0.014004 0.007367 2 S 0.000945 -0.001704 -0.014030 0.010864 0.001484 0.000352 3 S -0.005099 0.000696 -0.023351 0.007822 0.001708 -0.002266 4 S -0.003610 -0.001920 0.010853 0.022645 0.003917 -0.002011 5 C -0.000004 0.000505 -0.001700 -0.001921 0.000001 -0.000002 6 C 0.000001 0.000001 0.001483 0.003918 -0.000935 0.000001 7 C 0.006951 -0.000002 0.000353 -0.002010 0.000001 0.000657 8 C -0.000002 0.005277 -0.003840 -0.003500 0.000001 -0.000004 9 S 0.000353 -0.003840 -0.027320 0.022078 0.002381 0.000949 10 S -0.002010 -0.003500 0.022078 0.048104 0.008645 -0.003607 11 C 0.000001 0.000001 0.002381 0.008645 -0.011229 0.000001 12 C 0.000657 -0.000004 0.000949 -0.003607 0.000001 0.006928 13 S -0.002259 0.001543 -0.047388 0.015891 0.002814 -0.005089 14 H -0.001340 -0.000000 0.000170 0.000166 -0.000000 0.000015 15 H 0.000016 -0.000000 0.000347 0.000346 -0.000000 -0.001340 16 H 0.000000 0.000000 -0.000578 -0.003694 0.002177 0.000000 17 H 0.000000 0.000000 -0.000280 -0.001795 -0.000048 0.000000 18 H -0.000000 -0.001025 0.001761 0.000275 -0.000000 -0.000000 19 H -0.000000 0.000010 0.000869 0.000132 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr 0.083570 -0.003506 -0.003504 0.005593 0.005595 -0.002679 2 S -0.023354 0.000348 0.000170 -0.000280 -0.000578 0.000869 3 S -0.017561 0.002306 0.001134 -0.000276 -0.000569 0.000124 4 S 0.007820 0.000346 0.000166 -0.001794 -0.003695 0.000132 5 C 0.000696 -0.000000 -0.000000 0.000000 0.000000 0.000010 6 C 0.001707 -0.000000 -0.000000 -0.000048 0.002177 -0.000000 7 C -0.002259 -0.001340 0.000016 0.000000 0.000000 -0.000000 8 C 0.001543 -0.000000 -0.000000 0.000000 0.000000 -0.001025 9 S -0.047388 0.000170 0.000347 -0.000578 -0.000280 0.001761 10 S 0.015891 0.000166 0.000346 -0.003694 -0.001795 0.000275 11 C 0.002814 -0.000000 -0.000000 0.002177 -0.000048 -0.000000 12 C -0.005089 0.000015 -0.001340 0.000000 0.000000 -0.000000 13 S -0.034620 0.001134 0.002304 -0.000569 -0.000275 0.000252 14 H 0.001134 0.000785 0.000062 -0.000000 -0.000000 0.000000 15 H 0.002304 0.000062 0.000785 -0.000000 -0.000000 0.000000 16 H -0.000569 -0.000000 -0.000000 -0.001196 -0.000093 -0.000000 17 H -0.000275 -0.000000 -0.000000 -0.000093 -0.001195 -0.000000 18 H 0.000252 0.000000 0.000000 -0.000000 -0.000000 0.000611 19 H 0.000124 0.000000 0.000000 -0.000000 -0.000000 0.000048 19 1 Cr -0.002681 2 S 0.001763 3 S 0.000253 4 S 0.000275 5 C -0.001025 6 C -0.000000 7 C -0.000000 8 C 0.000010 9 S 0.000869 10 S 0.000132 11 C -0.000000 12 C -0.000000 13 S 0.000124 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H 0.000048 19 H 0.000610 Mulliken charges and spin densities: 1 2 1 Cr -0.394544 -0.002034 2 S 0.123734 -0.010005 3 S 0.123647 -0.013284 4 S 0.125669 0.023805 5 C -0.266935 0.001500 6 C -0.266802 -0.003083 7 C -0.266899 0.001972 8 C -0.266932 0.001476 9 S 0.123676 -0.009981 10 S 0.125813 0.023817 11 C -0.266819 -0.003085 12 C -0.266907 0.001949 13 S 0.123672 -0.013261 14 H 0.208286 0.000486 15 H 0.208287 0.000487 16 H 0.208204 -0.000757 17 H 0.208196 -0.000756 18 H 0.208327 0.000378 19 H 0.208328 0.000377 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.394544 -0.002034 2 S 0.123734 -0.010005 3 S 0.123647 -0.013284 4 S 0.125669 0.023805 5 C -0.058607 0.001877 6 C -0.058607 -0.003839 7 C -0.058613 0.002458 8 C -0.058605 0.001853 9 S 0.123676 -0.009981 10 S 0.125813 0.023817 11 C -0.058615 -0.003843 12 C -0.058620 0.002436 13 S 0.123672 -0.013261 APT charges: 1 1 Cr -0.238219 2 S 0.152241 3 S 0.160680 4 S 0.143399 5 C -0.152757 6 C -0.145877 7 C -0.154287 8 C -0.152755 9 S 0.152206 10 S 0.143562 11 C -0.146002 12 C -0.154274 13 S 0.160626 14 H 0.041303 15 H 0.041299 16 H 0.036607 17 H 0.036573 18 H 0.037835 19 H 0.037841 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr -0.238219 2 S 0.152241 3 S 0.160680 4 S 0.143399 5 C -0.114916 6 C -0.109304 7 C -0.112984 8 C -0.114920 9 S 0.152206 10 S 0.143562 11 C -0.109395 12 C -0.112976 13 S 0.160626 Electronic spatial extent (au): = 645381.8309 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1114 Y= -0.0422 Z= -0.0531 Tot= 0.1304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.3944 YY= -116.1771 ZZ= -132.7630 XY= 1.3645 XZ= -11.0522 YZ= -0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3837 YY= 4.6011 ZZ= -11.9849 XY= 1.3645 XZ= -11.0522 YZ= -0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7042.8308 YYY= -9033.5413 ZZZ= 1795.7707 XYY= -2317.9318 XXY= -2950.0714 XXZ= 103.5173 XZZ= -2607.4627 YZZ= -3446.7981 YYZ= 503.9228 XYZ= -294.8864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289528.9484 YYYY= -473008.9460 ZZZZ= -17758.1233 XXXY= -181667.0272 XXXZ= 19560.9897 YYYX= -182767.5067 YYYZ= 40376.5183 ZZZX= 35929.3306 ZZZY= 46585.8214 XXYY= -124298.9414 XXZZ= -54090.6320 YYZZ= -92360.7865 XXYZ= 1976.2437 YYXZ= 2560.0137 ZZXY= -67509.6921 N-N= 2.017203892704D+03 E-N=-1.273229108918D+04 KE= 3.658224479054D+03 Exact polarizability: 256.555 -0.741 266.257 -17.787 0.365 227.755 Approx polarizability: 611.289 6.822 628.041 -22.927 -3.243 574.093 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) -0.00036 0.04561 0.01628 0.01522 2 S(33) 0.01107 1.90042 0.67812 0.63391 3 S(33) 0.01455 2.49930 0.89181 0.83368 4 S(33) -0.02440 -4.19115 -1.49551 -1.39802 5 C(13) 0.00306 1.71868 0.61327 0.57329 6 C(13) -0.00667 -3.75058 -1.33830 -1.25106 7 C(13) 0.00402 2.25786 0.80566 0.75314 8 C(13) 0.00305 1.71622 0.61239 0.57247 9 S(33) 0.01107 1.90062 0.67819 0.63398 10 S(33) -0.02441 -4.19198 -1.49580 -1.39829 11 C(13) -0.00668 -3.75326 -1.33926 -1.25195 12 C(13) 0.00402 2.25765 0.80558 0.75307 13 S(33) 0.01455 2.49881 0.89164 0.83351 14 H(1) 0.00013 0.29200 0.10419 0.09740 15 H(1) 0.00013 0.29245 0.10435 0.09755 16 H(1) -0.00019 -0.43228 -0.15425 -0.14419 17 H(1) -0.00019 -0.43157 -0.15400 -0.14396 18 H(1) 0.00010 0.22926 0.08181 0.07647 19 H(1) 0.00010 0.22850 0.08153 0.07622 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.603035 -0.711576 0.108540 2 Atom 0.012179 0.023085 -0.035264 3 Atom 0.038587 -0.005980 -0.032608 4 Atom 0.034608 -0.012345 -0.022263 5 Atom 0.013822 -0.011038 -0.002785 6 Atom -0.000949 -0.000397 0.001346 7 Atom 0.006206 0.002390 -0.008595 8 Atom 0.005583 -0.011065 0.005483 9 Atom -0.042847 0.023106 0.019741 10 Atom -0.030653 -0.012378 0.043030 11 Atom -0.002033 -0.000397 0.002430 12 Atom -0.008188 0.002399 0.005789 13 Atom -0.019400 -0.006041 0.025442 14 Atom 0.000221 -0.000119 -0.000102 15 Atom -0.000270 -0.000119 0.000389 16 Atom 0.000240 0.000113 -0.000353 17 Atom -0.000026 0.000113 -0.000087 18 Atom 0.000339 -0.000621 0.000282 19 Atom 0.000486 -0.000620 0.000134 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.953547 -0.306025 0.455014 2 Atom -0.007523 0.026937 -0.023442 3 Atom 0.005820 0.015342 -0.030797 4 Atom -0.026037 0.031553 -0.020309 5 Atom -0.008468 -0.001838 -0.005177 6 Atom 0.003397 0.002527 -0.003402 7 Atom -0.011051 0.005549 0.004605 8 Atom -0.001286 -0.008499 0.009826 9 Atom 0.013482 -0.017552 0.020626 10 Atom -0.000573 -0.021215 0.033019 11 Atom 0.004782 0.001655 -0.000503 12 Atom -0.010528 -0.006069 0.005696 13 Atom 0.027625 -0.031636 0.014811 14 Atom -0.000491 0.000302 0.000367 15 Atom -0.000594 -0.000095 0.000152 16 Atom 0.000022 -0.000094 -0.000079 17 Atom 0.000075 -0.000310 0.000032 18 Atom -0.000160 -0.000186 0.000457 19 Atom -0.000456 -0.000068 -0.000164 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2656 38.246 13.647 12.757 0.4192 0.8856 -0.1999 1 Cr(53) Bbb -0.0376 1.137 0.406 0.379 0.4308 -0.0002 0.9025 Bcc 1.3033 -39.383 -14.053 -13.137 0.7992 -0.4644 -0.3816 Baa -0.0521 -2.136 -0.762 -0.712 -0.3499 0.2468 0.9037 2 S(33) Bbb 0.0100 0.408 0.146 0.136 0.7567 0.6432 0.1173 Bcc 0.0421 1.727 0.616 0.576 -0.5523 0.7248 -0.4118 Baa -0.0556 -2.279 -0.813 -0.760 -0.1680 0.5342 0.8285 3 S(33) Bbb 0.0138 0.566 0.202 0.189 0.1234 0.8452 -0.5199 Bcc 0.0418 1.712 0.611 0.571 0.9780 -0.0149 0.2079 Baa -0.0402 -1.648 -0.588 -0.550 -0.2177 0.4339 0.8743 4 S(33) Bbb -0.0223 -0.914 -0.326 -0.305 0.5210 0.8091 -0.2718 Bcc 0.0625 2.562 0.914 0.855 0.8253 -0.3963 0.4022 Baa -0.0159 -2.139 -0.763 -0.713 0.2745 0.8811 0.3851 5 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 -0.1014 -0.3718 0.9228 Bcc 0.0164 2.206 0.787 0.736 0.9562 -0.2923 -0.0127 Baa -0.0064 -0.853 -0.304 -0.284 -0.6167 0.6250 0.4786 6 C(13) Bbb 0.0024 0.317 0.113 0.106 0.7864 0.4613 0.4109 Bcc 0.0040 0.535 0.191 0.179 -0.0360 -0.6298 0.7760 Baa -0.0149 -2.004 -0.715 -0.668 -0.4508 -0.4866 0.7483 7 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.4424 0.6064 0.6608 Bcc 0.0156 2.092 0.746 0.698 0.7753 -0.6289 0.0581 Baa -0.0159 -2.140 -0.764 -0.714 -0.1268 0.8816 -0.4546 8 C(13) Bbb -0.0005 -0.065 -0.023 -0.022 0.7814 0.3711 0.5018 Bcc 0.0164 2.205 0.787 0.736 -0.6110 0.2916 0.7359 Baa -0.0521 -2.136 -0.762 -0.712 0.9227 -0.2467 0.2963 9 S(33) Bbb 0.0099 0.407 0.145 0.136 -0.3846 -0.6428 0.6625 Bcc 0.0422 1.729 0.617 0.577 -0.0270 0.7252 0.6880 Baa -0.0402 -1.649 -0.588 -0.550 0.8167 -0.4341 0.3803 10 S(33) Bbb -0.0223 -0.914 -0.326 -0.305 0.5390 0.8092 -0.2339 Bcc 0.0625 2.564 0.915 0.855 -0.2062 0.3960 0.8948 Baa -0.0064 -0.853 -0.304 -0.284 0.7599 -0.6249 -0.1789 11 C(13) Bbb 0.0024 0.317 0.113 0.106 -0.1753 -0.4620 0.8694 Bcc 0.0040 0.536 0.191 0.179 0.6259 0.6293 0.4607 Baa -0.0149 -2.005 -0.715 -0.669 0.8656 0.4862 0.1198 12 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.2356 -0.6066 0.7593 Bcc 0.0156 2.091 0.746 0.698 -0.4419 0.6291 0.6396 Baa -0.0556 -2.279 -0.813 -0.760 0.7495 -0.5346 0.3904 13 S(33) Bbb 0.0138 0.565 0.202 0.188 0.4814 0.8450 0.2329 Bcc 0.0418 1.714 0.612 0.572 -0.4544 0.0134 0.8907 Baa -0.0008 -0.424 -0.151 -0.141 0.4897 0.6635 -0.5657 14 H(1) Bbb 0.0002 0.118 0.042 0.039 0.2638 0.5057 0.8214 Bcc 0.0006 0.306 0.109 0.102 0.8310 -0.5515 0.0726 Baa -0.0008 -0.424 -0.151 -0.141 0.7477 0.6636 -0.0256 15 H(1) Bbb 0.0002 0.117 0.042 0.039 0.4740 -0.5063 0.7204 Bcc 0.0006 0.306 0.109 0.102 -0.4650 0.5508 0.6931 Baa -0.0004 -0.202 -0.072 -0.067 0.1437 0.1503 0.9781 16 H(1) Bbb 0.0001 0.062 0.022 0.021 -0.2550 0.9606 -0.1102 Bcc 0.0003 0.140 0.050 0.047 0.9562 0.2336 -0.1764 Baa -0.0004 -0.202 -0.072 -0.067 0.6702 -0.1500 0.7269 17 H(1) Bbb 0.0001 0.062 0.022 0.021 -0.0755 0.9605 0.2678 Bcc 0.0003 0.140 0.050 0.047 0.7384 0.2344 -0.6324 Baa -0.0008 -0.436 -0.155 -0.145 0.0678 0.9253 -0.3730 18 H(1) Bbb 0.0002 0.089 0.032 0.030 0.7938 0.1764 0.5821 Bcc 0.0007 0.347 0.124 0.116 -0.6044 0.3356 0.7225 Baa -0.0008 -0.436 -0.156 -0.145 0.3333 0.9248 0.1832 19 H(1) Bbb 0.0002 0.089 0.032 0.030 -0.0454 -0.1784 0.9829 Bcc 0.0006 0.347 0.124 0.116 0.9417 -0.3359 -0.0175 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 15:48:57 2017, MaxMem= 16106127360 cpu: 8.6 elap: 0.6 (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 15:48:57 2017, MaxMem= 16106127360 cpu: 6.8 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 15:48:57 2017, MaxMem= 16106127360 cpu: 0.4 elap: 0.1 (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 15:51:44 2017, MaxMem= 16106127360 cpu: 2668.9 elap: 166.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.38094993D-02-1.66189013D-02-2.08745792D-02 Polarizability= 2.56555452D+02-7.40616792D-01 2.66256673D+02 -1.77866143D+01 3.64976714D-01 2.27755182D+02 Full mass-weighted force constant matrix: Low frequencies --- -2.6154 -2.1955 -0.0022 0.0005 0.0006 3.9554 Low frequencies --- 13.7304 45.4466 63.1071 Diagonal vibrational polarizability: 82.6669125 371.5391399 26.6812446 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 -- 13.7060 45.4461 63.1065 Red. masses -- 5.0367 15.9849 5.0656 Frc consts -- 0.0006 0.0195 0.0119 IR Inten -- 2.9230 0.0005 4.8682 Atom AN X Y Z X Y Z X Y Z 1 24 -0.03 -0.08 0.01 -0.00 0.00 0.00 -0.07 0.03 0.03 2 16 -0.06 -0.01 0.02 0.11 -0.23 -0.06 -0.03 -0.04 0.01 3 16 0.01 -0.07 0.01 -0.24 -0.00 0.12 0.02 0.02 -0.02 4 16 0.02 0.02 -0.01 0.13 0.25 -0.06 -0.06 0.04 0.03 5 6 -0.13 0.13 0.06 0.06 -0.12 -0.03 0.06 -0.22 -0.03 6 6 0.14 0.24 -0.07 0.06 0.12 -0.03 -0.04 0.09 0.02 7 6 0.09 -0.08 -0.04 -0.12 -0.00 0.06 0.25 0.03 -0.12 8 6 -0.13 0.14 0.06 -0.06 0.11 0.03 0.06 -0.23 -0.03 9 16 -0.05 -0.01 0.04 -0.12 0.23 0.05 -0.02 -0.04 0.02 10 16 0.02 0.02 -0.01 -0.13 -0.25 0.06 -0.06 0.04 0.03 11 6 0.14 0.24 -0.07 -0.07 -0.13 0.03 -0.04 0.09 0.02 12 6 0.09 -0.08 -0.04 0.13 0.00 -0.06 0.25 0.03 -0.12 13 16 0.00 -0.07 -0.02 0.24 0.00 -0.11 0.02 0.02 -0.00 14 1 0.15 -0.07 -0.07 -0.24 -0.00 0.11 0.40 0.04 -0.19 15 1 0.15 -0.07 -0.07 0.25 0.00 -0.12 0.40 0.04 -0.19 16 1 0.22 0.39 -0.11 -0.13 -0.25 0.06 -0.02 0.12 0.01 17 1 0.23 0.40 -0.11 0.12 0.24 -0.06 -0.02 0.11 0.01 18 1 -0.18 0.24 0.08 -0.11 0.22 0.06 0.11 -0.34 -0.06 19 1 -0.18 0.24 0.09 0.12 -0.24 -0.05 0.12 -0.34 -0.05 4 5 6 A A A Frequencies -- 91.5933 94.8623 126.1455 Red. masses -- 14.0874 14.4064 7.5737 Frc consts -- 0.0696 0.0764 0.0710 IR Inten -- 0.0002 0.0033 0.0017 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 0.15 -0.11 0.06 -0.09 0.26 0.11 -0.07 0.13 0.03 3 16 -0.21 0.04 -0.01 -0.21 -0.03 0.18 0.14 0.00 -0.07 4 16 -0.14 -0.27 0.06 -0.01 -0.01 -0.14 -0.07 -0.13 0.03 5 6 0.12 -0.06 0.13 -0.03 0.13 0.10 0.08 -0.16 -0.04 6 6 -0.07 -0.13 0.02 -0.06 -0.00 -0.18 0.09 0.16 -0.04 7 6 -0.15 0.01 -0.10 -0.08 -0.01 0.14 -0.17 -0.01 0.08 8 6 0.03 0.06 0.18 0.09 -0.13 0.04 0.08 -0.16 -0.04 9 16 -0.05 0.11 0.15 0.14 -0.26 -0.00 -0.07 0.13 0.03 10 16 0.13 0.27 -0.07 -0.10 0.01 -0.09 -0.07 -0.13 0.03 11 6 0.06 0.13 -0.05 -0.10 0.00 -0.16 0.09 0.16 -0.04 12 6 0.02 -0.01 -0.18 0.16 0.01 0.03 -0.17 -0.01 0.08 13 16 0.12 -0.04 -0.17 0.27 0.03 -0.05 0.14 0.00 -0.06 14 1 -0.25 0.03 -0.09 -0.20 -0.02 0.21 -0.30 -0.02 0.14 15 1 0.09 -0.03 -0.25 0.29 0.02 -0.02 -0.30 -0.02 0.14 16 1 0.13 0.27 -0.08 -0.13 0.00 -0.18 0.15 0.29 -0.07 17 1 -0.15 -0.27 0.05 -0.06 -0.00 -0.21 0.15 0.29 -0.07 18 1 -0.01 0.12 0.22 0.15 -0.26 0.02 0.14 -0.29 -0.07 19 1 0.17 -0.11 0.14 -0.08 0.27 0.13 0.14 -0.29 -0.07 7 8 9 A A A Frequencies -- 163.7107 201.9493 206.3542 Red. masses -- 10.8984 13.6540 14.6180 Frc consts -- 0.1721 0.3281 0.3667 IR Inten -- 6.5816 0.0155 0.3922 Atom AN X Y Z X Y Z X Y Z 1 24 0.09 -0.00 0.19 -0.00 -0.01 0.00 0.01 -0.01 -0.01 2 16 -0.12 -0.09 0.08 -0.18 0.08 0.05 -0.06 0.26 0.06 3 16 0.01 0.17 0.01 0.14 -0.12 -0.03 -0.24 -0.05 0.14 4 16 0.14 -0.09 -0.05 0.13 0.26 -0.07 0.12 -0.10 -0.09 5 6 -0.13 -0.04 -0.13 -0.07 -0.17 0.03 0.12 -0.11 -0.06 6 6 -0.02 -0.04 -0.18 -0.09 -0.17 0.04 0.16 -0.10 -0.08 7 6 -0.07 0.07 -0.16 -0.08 -0.16 0.04 0.14 -0.05 -0.07 8 6 -0.02 0.04 -0.18 -0.07 -0.17 0.03 0.12 -0.11 -0.06 9 16 0.14 0.09 -0.05 -0.15 0.08 0.11 -0.08 0.26 0.01 10 16 -0.13 0.09 0.08 0.14 0.26 -0.06 0.15 -0.10 -0.04 11 6 -0.13 0.04 -0.13 -0.09 -0.17 0.04 0.16 -0.10 -0.07 12 6 -0.08 -0.07 -0.15 -0.08 -0.16 0.04 0.14 -0.05 -0.07 13 16 0.01 -0.17 0.02 0.11 -0.12 -0.09 -0.26 -0.05 0.10 14 1 -0.11 0.14 -0.25 -0.15 -0.15 0.05 0.27 -0.03 -0.14 15 1 -0.12 -0.14 -0.25 -0.14 -0.15 0.08 0.27 -0.03 -0.12 16 1 -0.23 0.07 -0.20 -0.16 -0.30 0.07 0.15 -0.09 -0.09 17 1 -0.01 -0.07 -0.30 -0.16 -0.30 0.08 0.16 -0.09 -0.06 18 1 -0.02 0.07 -0.30 -0.03 -0.24 -0.00 0.18 -0.23 -0.07 19 1 -0.22 -0.07 -0.20 -0.02 -0.24 0.03 0.17 -0.23 -0.09 10 11 12 A A A Frequencies -- 233.4436 237.6894 238.9595 Red. masses -- 14.7177 18.0311 18.0716 Frc consts -- 0.4726 0.6002 0.6080 IR Inten -- 0.2620 0.0016 0.0308 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 -0.01 2 16 -0.18 -0.15 0.08 -0.12 -0.13 0.33 0.04 0.10 -0.15 3 16 0.03 0.24 -0.02 -0.08 -0.26 -0.22 -0.09 -0.17 -0.12 4 16 0.16 -0.10 -0.09 -0.00 0.05 -0.02 0.37 -0.15 0.13 5 6 -0.20 -0.12 0.10 -0.11 -0.04 0.05 0.03 0.07 -0.01 6 6 0.17 -0.11 -0.08 0.02 0.05 -0.01 0.11 -0.07 -0.06 7 6 -0.01 0.25 0.00 0.03 -0.12 -0.01 -0.04 -0.08 0.02 8 6 -0.20 -0.12 0.10 0.11 0.04 -0.06 -0.03 -0.07 0.02 9 16 -0.18 -0.15 0.08 0.33 0.12 0.12 -0.14 -0.10 -0.07 10 16 0.17 -0.10 -0.06 -0.01 -0.05 -0.01 -0.13 0.15 0.37 11 6 0.17 -0.11 -0.08 -0.02 -0.05 0.01 -0.11 0.07 0.05 12 6 -0.01 0.25 0.00 -0.03 0.12 0.02 0.04 0.08 -0.02 13 16 0.03 0.24 -0.01 -0.12 0.26 -0.20 -0.04 0.17 -0.15 14 1 -0.02 0.24 0.02 0.15 -0.22 0.12 -0.04 -0.15 0.15 15 1 -0.03 0.24 0.00 0.00 0.22 0.20 0.14 0.15 0.06 16 1 0.16 -0.11 -0.09 -0.04 -0.12 0.03 -0.31 0.13 -0.09 17 1 0.17 -0.11 -0.07 0.05 0.12 -0.01 0.12 -0.13 -0.30 18 1 -0.21 -0.10 0.09 0.14 0.06 -0.28 -0.00 -0.16 0.10 19 1 -0.20 -0.10 0.11 -0.30 -0.06 -0.07 0.08 0.16 0.06 13 14 15 A A A Frequencies -- 308.1967 310.0797 323.2190 Red. masses -- 25.7104 25.3157 25.3413 Frc consts -- 1.4388 1.4341 1.5598 IR Inten -- 1.7973 0.8964 0.0080 Atom AN X Y Z X Y Z X Y Z 1 24 0.03 0.08 -0.01 -0.06 0.01 0.03 -0.07 0.03 0.03 2 16 -0.09 -0.01 -0.35 0.16 -0.06 0.43 -0.02 0.01 -0.17 3 16 0.18 0.08 0.44 0.17 0.04 0.24 -0.08 -0.05 -0.21 4 16 -0.08 -0.05 -0.06 -0.15 0.04 -0.21 -0.28 0.04 -0.45 5 6 -0.11 -0.07 0.04 0.15 0.09 -0.06 -0.04 0.00 0.02 6 6 0.02 -0.02 -0.01 0.06 -0.05 -0.04 0.16 -0.12 -0.09 7 6 0.01 -0.17 0.01 0.01 -0.12 0.00 -0.03 0.06 0.01 8 6 -0.10 -0.07 0.06 0.14 0.09 -0.08 -0.04 0.00 0.02 9 16 0.22 -0.01 0.29 -0.23 -0.06 -0.39 0.12 0.01 0.13 10 16 -0.01 -0.05 0.10 0.07 0.04 0.25 0.18 0.04 0.50 11 6 0.02 -0.02 -0.01 0.07 -0.05 -0.02 0.18 -0.12 -0.07 12 6 -0.00 -0.17 -0.01 0.00 -0.12 -0.01 -0.03 0.06 0.02 13 16 -0.22 0.09 -0.42 -0.08 0.04 -0.28 0.12 -0.05 0.19 14 1 -0.09 -0.03 -0.19 -0.08 -0.03 -0.10 0.03 0.00 0.09 15 1 0.09 -0.03 0.18 0.03 -0.03 0.13 -0.05 0.00 -0.08 16 1 0.01 0.04 -0.05 -0.04 -0.01 -0.10 -0.05 -0.03 -0.24 17 1 0.04 0.04 0.02 0.05 -0.01 0.10 0.15 -0.03 0.19 18 1 -0.09 0.00 -0.13 0.11 0.05 0.17 -0.02 0.01 -0.06 19 1 0.04 0.00 0.15 -0.06 0.05 -0.19 0.03 0.01 0.06 16 17 18 A A A Frequencies -- 360.5437 381.3915 386.2728 Red. masses -- 29.0896 36.4665 37.4478 Frc consts -- 2.2279 3.1253 3.2920 IR Inten -- 12.2757 5.4668 10.8065 Atom AN X Y Z X Y Z X Y Z 1 24 0.26 -0.00 0.53 0.25 0.67 -0.12 0.61 -0.28 -0.29 2 16 0.07 0.09 -0.20 -0.10 -0.16 0.11 -0.14 0.01 0.09 3 16 -0.07 -0.18 -0.13 -0.06 -0.23 -0.03 -0.10 0.08 0.04 4 16 -0.19 0.08 -0.07 -0.03 -0.11 0.01 -0.26 0.12 0.00 5 6 0.06 0.04 -0.08 -0.13 -0.01 0.08 -0.04 -0.11 0.03 6 6 -0.08 0.04 -0.01 0.07 0.08 -0.03 -0.12 0.08 0.03 7 6 -0.01 -0.09 -0.04 0.04 -0.16 -0.03 0.08 0.08 -0.03 8 6 -0.10 -0.04 -0.00 -0.14 -0.01 0.06 -0.05 -0.11 0.01 9 16 -0.20 -0.09 -0.07 -0.15 -0.16 0.01 -0.16 0.01 0.05 10 16 0.07 -0.08 -0.19 -0.03 -0.11 0.01 -0.17 0.12 0.20 11 6 0.05 -0.04 -0.07 0.07 0.08 -0.04 -0.10 0.08 0.07 12 6 -0.03 0.09 -0.03 0.05 -0.16 -0.01 0.07 0.08 -0.04 13 16 -0.06 0.18 -0.14 -0.01 -0.23 0.07 -0.09 0.08 0.05 14 1 0.08 -0.19 0.09 0.02 -0.18 -0.01 0.02 0.07 0.00 15 1 0.02 0.19 0.12 0.01 -0.18 -0.01 0.01 0.07 -0.02 16 1 0.18 -0.09 0.03 0.02 -0.01 -0.01 -0.15 0.10 0.04 17 1 -0.09 0.09 0.16 0.02 -0.01 -0.01 -0.13 0.10 0.09 18 1 -0.11 -0.07 0.18 -0.12 -0.06 0.06 -0.08 -0.06 0.03 19 1 0.21 0.07 0.03 -0.13 -0.06 0.06 -0.08 -0.06 0.04 19 20 21 A A A Frequencies -- 418.8990 425.7192 426.7556 Red. masses -- 3.4072 3.4403 3.4322 Frc consts -- 0.3523 0.3674 0.3683 IR Inten -- 0.0000 0.0000 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 0.02 -0.04 -0.01 -0.02 0.05 0.01 -0.01 0.02 0.01 3 16 -0.04 -0.00 0.02 -0.05 -0.01 0.02 0.03 -0.01 -0.02 4 16 0.02 0.04 -0.01 0.01 -0.00 0.00 0.03 0.06 -0.01 5 6 -0.08 0.16 0.04 0.10 -0.19 -0.04 0.04 -0.09 -0.03 6 6 -0.07 -0.13 0.03 -0.01 -0.02 -0.00 -0.12 -0.22 0.06 7 6 0.16 0.01 -0.08 0.19 0.01 -0.09 -0.11 -0.01 0.06 8 6 0.08 -0.16 -0.04 -0.09 0.19 0.05 -0.04 0.09 0.01 9 16 -0.02 0.04 0.01 0.02 -0.05 -0.01 0.02 -0.02 -0.00 10 16 -0.02 -0.04 0.01 -0.01 0.00 0.01 -0.03 -0.06 0.01 11 6 0.07 0.13 -0.03 0.00 0.02 -0.01 0.12 0.22 -0.06 12 6 -0.16 -0.01 0.08 -0.19 -0.01 0.10 0.12 0.01 -0.05 13 16 0.04 0.00 -0.02 0.05 0.01 -0.03 -0.03 0.01 0.01 14 1 0.34 0.02 -0.16 0.40 0.02 -0.18 -0.23 -0.02 0.12 15 1 -0.34 -0.02 0.16 -0.39 -0.02 0.20 0.24 0.02 -0.10 16 1 0.15 0.28 -0.07 0.00 0.03 -0.02 0.25 0.47 -0.12 17 1 -0.15 -0.28 0.07 -0.02 -0.03 -0.01 -0.25 -0.47 0.12 18 1 0.16 -0.34 -0.08 -0.19 0.40 0.10 -0.09 0.18 0.03 19 1 -0.16 0.34 0.08 0.20 -0.40 -0.09 0.08 -0.18 -0.05 22 23 24 A A A Frequencies -- 619.8339 620.3233 636.5738 Red. masses -- 9.1168 9.1153 9.3491 Frc consts -- 2.0637 2.0666 2.2321 IR Inten -- 0.0010 0.0001 0.1933 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 0.02 -0.00 0.03 2 16 0.05 0.02 0.04 -0.13 -0.04 -0.09 -0.10 -0.03 -0.07 3 16 0.04 -0.06 0.08 0.06 -0.07 0.10 -0.05 0.07 -0.09 4 16 0.01 -0.05 -0.16 0.00 0.01 0.02 0.01 -0.04 -0.12 5 6 0.01 0.03 -0.15 -0.02 -0.09 0.36 -0.02 -0.07 0.27 6 6 0.31 -0.11 0.23 -0.05 0.00 -0.03 0.22 -0.08 0.16 7 6 -0.08 -0.13 -0.20 -0.12 -0.17 -0.25 0.10 0.15 0.22 8 6 -0.13 -0.03 -0.09 0.29 0.09 0.21 0.23 0.07 0.16 9 16 -0.00 -0.02 0.06 0.01 0.04 -0.15 0.01 0.03 -0.12 10 16 -0.13 0.05 -0.09 0.01 -0.01 0.01 -0.10 0.04 -0.07 11 6 -0.01 0.11 0.38 0.01 -0.00 -0.05 -0.02 0.08 0.27 12 6 -0.10 0.13 -0.18 -0.12 0.17 -0.25 0.11 -0.15 0.21 13 16 0.04 0.06 0.08 0.04 0.07 0.11 -0.04 -0.07 -0.10 14 1 -0.07 -0.15 -0.16 -0.10 -0.19 -0.21 0.08 0.18 0.18 15 1 -0.08 0.15 -0.15 -0.10 0.19 -0.20 0.09 -0.18 0.17 16 1 -0.06 0.12 0.35 0.01 -0.01 -0.05 -0.05 0.09 0.24 17 1 0.31 -0.12 0.17 -0.04 0.01 -0.02 0.22 -0.09 0.11 18 1 -0.12 -0.04 -0.06 0.29 0.11 0.15 0.23 0.09 0.11 19 1 0.03 0.04 -0.14 -0.06 -0.11 0.32 -0.06 -0.09 0.24 25 26 27 A A A Frequencies -- 739.5736 747.7731 750.8446 Red. masses -- 1.3772 1.3384 1.1819 Frc consts -- 0.4438 0.4409 0.3926 IR Inten -- 0.3933 2.1426 0.0024 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 3 16 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 5 6 0.06 -0.03 -0.03 0.00 0.07 -0.00 -0.02 0.04 0.01 6 6 -0.04 -0.05 0.02 0.04 -0.04 -0.02 -0.03 -0.05 0.01 7 6 -0.03 0.06 0.01 -0.06 -0.02 0.03 0.04 0.01 -0.02 8 6 0.06 -0.03 -0.03 0.00 0.07 -0.00 -0.02 0.04 0.01 9 16 -0.01 -0.00 0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.00 10 16 0.01 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.04 -0.05 0.02 0.04 -0.04 -0.02 -0.03 -0.05 0.01 12 6 -0.03 0.06 0.02 -0.06 -0.02 0.03 0.04 0.01 -0.02 13 16 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 14 1 0.24 0.05 -0.08 0.47 0.01 -0.23 -0.34 -0.01 0.16 15 1 0.21 0.05 -0.13 0.48 0.01 -0.22 -0.34 -0.01 0.16 16 1 0.23 0.44 -0.10 0.06 0.06 -0.06 0.21 0.40 -0.10 17 1 0.22 0.44 -0.11 0.09 0.06 -0.01 0.21 0.40 -0.10 18 1 -0.14 0.38 0.09 0.21 -0.38 -0.08 0.15 -0.32 -0.07 19 1 -0.16 0.38 0.05 0.20 -0.38 -0.11 0.15 -0.32 -0.07 28 29 30 A A A Frequencies -- 783.8848 786.9875 803.6857 Red. masses -- 4.6864 4.9957 9.2158 Frc consts -- 1.6967 1.8230 3.5071 IR Inten -- 98.2296 77.7443 0.1184 Atom AN X Y Z X Y Z X Y Z 1 24 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 2 16 -0.10 -0.04 -0.01 -0.05 -0.02 -0.01 0.12 0.05 0.01 3 16 0.02 -0.09 0.04 -0.02 0.06 -0.03 0.03 -0.11 0.05 4 16 -0.00 0.00 0.01 -0.06 0.05 0.09 -0.06 0.06 0.10 5 6 0.17 0.13 -0.10 0.12 0.02 -0.07 -0.20 -0.13 0.14 6 6 0.04 0.04 -0.02 0.22 -0.14 -0.08 0.23 -0.14 -0.07 7 6 0.03 0.22 0.01 0.04 -0.15 -0.03 0.01 0.27 0.04 8 6 0.18 0.13 -0.07 0.13 0.02 -0.05 -0.23 -0.13 0.07 9 16 -0.05 -0.04 0.08 -0.03 -0.02 0.04 0.06 0.05 -0.10 10 16 -0.01 0.00 -0.00 -0.11 0.05 -0.02 -0.12 0.06 -0.01 11 6 0.04 0.04 -0.02 0.20 -0.14 -0.12 0.20 -0.14 -0.14 12 6 0.01 0.22 -0.02 0.05 -0.15 -0.01 -0.02 0.27 -0.03 13 16 -0.02 -0.09 -0.05 0.01 0.06 0.03 -0.02 -0.11 -0.06 14 1 -0.18 0.15 0.22 -0.34 -0.12 0.06 0.06 0.19 0.17 15 1 -0.29 0.15 -0.00 -0.26 -0.12 0.23 -0.10 0.19 -0.16 16 1 -0.19 -0.37 0.08 0.10 -0.07 -0.22 0.07 -0.10 -0.24 17 1 -0.18 -0.37 0.09 0.23 -0.07 0.06 0.24 -0.10 0.09 18 1 0.28 -0.11 0.01 -0.05 0.38 0.11 -0.24 -0.08 -0.09 19 1 0.17 -0.11 -0.23 -0.12 0.38 -0.03 -0.08 -0.08 0.24 31 32 33 A A A Frequencies -- 901.0843 903.2790 904.6914 Red. masses -- 1.3364 1.5763 1.4870 Frc consts -- 0.6393 0.7578 0.7171 IR Inten -- 0.0000 0.7510 0.0383 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 -0.02 -0.01 0.00 -0.02 -0.01 0.00 3 16 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.00 4 16 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 5 6 0.02 -0.07 -0.01 0.01 0.09 0.01 0.07 -0.01 -0.02 6 6 0.03 0.05 -0.01 0.05 -0.03 -0.03 -0.04 -0.08 0.02 7 6 -0.06 -0.01 0.03 -0.06 -0.06 0.04 -0.05 0.05 0.01 8 6 -0.03 0.07 0.01 0.00 -0.09 0.01 -0.06 0.01 0.04 9 16 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 10 16 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.03 -0.05 0.01 -0.06 0.03 0.01 0.04 0.08 -0.02 12 6 0.06 0.01 -0.03 0.07 0.06 -0.02 0.04 -0.05 -0.03 13 16 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 14 1 0.38 0.00 -0.16 0.45 -0.09 -0.11 0.23 0.11 -0.19 15 1 -0.36 -0.00 0.19 -0.36 0.09 0.28 -0.29 -0.11 0.05 16 1 0.17 0.32 -0.08 -0.12 0.09 -0.05 -0.25 -0.47 0.12 17 1 -0.17 -0.32 0.08 0.03 -0.09 -0.12 0.25 0.48 -0.12 18 1 0.18 -0.37 -0.10 -0.23 0.38 0.20 0.05 -0.26 0.08 19 1 -0.20 0.37 0.08 0.30 -0.38 -0.06 0.03 0.26 0.09 34 35 36 A A A Frequencies -- 908.6224 909.8967 912.3114 Red. masses -- 2.5118 2.3474 3.1059 Frc consts -- 1.2218 1.1450 1.5231 IR Inten -- 0.0107 0.1192 22.9160 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 0.05 0.03 -0.00 0.02 0.01 -0.00 -0.05 -0.03 0.00 3 16 -0.01 0.05 -0.02 0.01 -0.03 0.01 -0.01 0.05 -0.02 4 16 0.00 -0.00 -0.00 0.04 -0.03 -0.04 0.04 -0.03 -0.04 5 6 -0.12 -0.09 0.03 -0.08 0.02 0.02 0.13 0.05 -0.03 6 6 -0.04 -0.05 0.02 -0.11 0.09 0.09 -0.10 0.08 0.08 7 6 -0.00 -0.14 0.03 -0.06 0.08 0.01 0.04 -0.14 0.01 8 6 0.10 0.09 -0.08 0.07 -0.02 -0.05 -0.11 -0.05 0.08 9 16 -0.04 -0.03 0.04 -0.02 -0.01 0.02 0.04 0.03 -0.04 10 16 -0.00 0.00 0.00 -0.06 0.03 0.00 -0.05 0.03 0.00 11 6 0.04 0.05 -0.02 0.14 -0.09 -0.03 0.13 -0.08 -0.03 12 6 0.03 0.14 0.02 0.05 -0.08 -0.04 -0.01 0.14 0.04 13 16 -0.01 -0.05 -0.02 0.00 0.03 0.01 -0.01 -0.05 -0.02 14 1 0.22 -0.27 0.16 0.23 0.16 -0.25 0.00 -0.27 0.26 15 1 -0.02 0.27 0.27 -0.34 -0.16 0.02 0.20 0.27 0.16 16 1 -0.15 -0.34 0.09 0.37 -0.13 0.12 0.34 -0.12 0.11 17 1 0.16 0.34 -0.06 -0.14 0.13 0.37 -0.12 0.12 0.33 18 1 0.16 0.04 -0.35 -0.09 0.35 -0.08 -0.07 -0.21 0.30 19 1 -0.38 -0.04 -0.09 -0.00 -0.35 -0.12 0.28 0.21 0.13 37 38 39 A A A Frequencies -- 1155.7758 1155.9877 1162.8717 Red. masses -- 1.1309 1.1354 1.1025 Frc consts -- 0.8901 0.8939 0.8784 IR Inten -- 35.0923 39.8866 0.2880 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 0.01 0.00 -0.01 0.01 0.00 -0.01 3 16 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 4 16 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 -0.02 -0.02 -0.00 -0.05 -0.02 -0.00 -0.03 6 6 0.02 0.00 0.06 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 7 6 -0.01 0.00 -0.02 0.02 -0.00 0.05 -0.02 0.01 -0.03 8 6 0.01 0.00 0.02 0.02 -0.00 0.05 0.01 -0.00 0.04 9 16 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 10 16 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 0.00 -0.05 -0.00 -0.00 -0.00 0.02 -0.00 0.02 12 6 0.01 0.00 0.02 -0.02 -0.00 -0.05 0.02 0.01 0.03 13 16 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 14 1 -0.09 0.11 -0.19 0.20 -0.24 0.39 -0.17 0.21 -0.33 15 1 0.09 0.11 0.19 -0.18 -0.24 -0.41 0.15 0.21 0.34 16 1 -0.46 0.15 -0.38 0.00 0.01 -0.00 0.26 -0.09 0.20 17 1 0.00 0.15 0.60 0.00 0.01 0.00 0.00 -0.09 -0.33 18 1 0.00 -0.06 0.24 -0.00 -0.11 0.48 -0.01 -0.10 0.43 19 1 -0.18 -0.06 -0.15 -0.37 -0.11 -0.30 -0.34 -0.10 -0.27 40 41 42 A A A Frequencies -- 1346.1562 1346.5589 1347.8754 Red. masses -- 1.4170 1.4160 1.4163 Frc consts -- 1.5129 1.5127 1.5160 IR Inten -- 0.4613 0.1324 20.7105 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 0.01 0.00 0.00 0.01 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 0.01 5 6 0.03 0.01 0.01 -0.08 -0.04 -0.02 -0.08 -0.04 -0.02 6 6 0.05 -0.05 -0.10 -0.01 0.01 0.01 0.02 -0.03 -0.05 7 6 0.02 -0.04 0.03 0.03 -0.08 0.05 -0.02 0.06 -0.04 8 6 -0.01 -0.01 0.03 0.04 0.04 -0.08 0.04 0.04 -0.08 9 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 10 16 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.11 0.05 -0.02 0.02 -0.01 0.00 -0.05 0.03 -0.01 12 6 0.01 0.04 0.03 0.02 0.08 0.05 -0.02 -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 -0.11 0.13 -0.22 -0.19 0.22 -0.39 0.16 -0.19 0.32 15 1 -0.10 -0.13 -0.22 -0.18 -0.22 -0.40 0.15 0.19 0.33 16 1 0.45 -0.14 0.39 -0.07 0.02 -0.05 0.23 -0.07 0.20 17 1 0.02 0.14 0.60 -0.00 -0.02 -0.08 0.01 0.07 0.30 18 1 -0.00 0.03 -0.16 0.01 -0.11 0.47 0.01 -0.10 0.46 19 1 -0.13 -0.03 -0.11 0.36 0.11 0.30 0.35 0.10 0.29 43 44 45 A A A Frequencies -- 1413.1935 1421.4550 1463.3584 Red. masses -- 4.7763 4.8701 5.6157 Frc consts -- 5.6201 5.7977 7.0853 IR Inten -- 231.1313 176.0364 0.0003 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 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 3 16 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 4 16 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 5 6 -0.14 -0.01 -0.24 -0.10 -0.01 -0.17 0.14 0.01 0.22 6 6 -0.01 -0.00 -0.03 0.12 0.01 0.31 0.09 0.02 0.25 7 6 0.13 -0.02 0.28 -0.07 0.01 -0.13 0.11 -0.03 0.23 8 6 0.10 -0.01 0.26 0.07 -0.01 0.19 -0.09 0.01 -0.25 9 16 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 10 16 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 11 6 0.01 -0.00 0.03 -0.17 0.01 -0.29 -0.14 0.02 -0.23 12 6 -0.13 -0.02 -0.28 0.06 0.01 0.13 -0.11 -0.03 -0.24 13 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 14 1 -0.10 0.35 -0.22 0.07 -0.16 0.09 -0.08 0.26 -0.14 15 1 0.10 0.35 0.22 -0.02 -0.16 -0.11 0.06 0.26 0.15 16 1 -0.02 0.05 -0.02 0.41 -0.19 0.09 0.28 -0.14 0.05 17 1 -0.00 0.05 0.03 0.19 -0.19 -0.38 0.14 -0.14 -0.25 18 1 0.15 0.17 -0.31 0.12 0.08 -0.23 -0.14 -0.12 0.24 19 1 0.33 0.17 0.08 0.25 0.08 0.05 -0.28 -0.12 -0.05 46 47 48 A A A Frequencies -- 3184.5546 3184.7497 3185.5310 Red. masses -- 1.0840 1.0840 1.0841 Frc consts -- 6.4771 6.4781 6.4815 IR Inten -- 0.1079 0.0427 0.0735 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 0.03 0.02 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.01 7 6 -0.00 -0.01 -0.01 0.01 0.05 0.03 0.00 0.00 0.00 8 6 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 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 -0.00 0.00 0.00 0.03 -0.03 -0.05 12 6 -0.00 0.01 -0.01 0.02 -0.05 0.03 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 0.14 0.08 -0.13 -0.58 -0.34 -0.00 -0.02 -0.01 15 1 0.04 -0.14 0.08 -0.18 0.58 -0.31 -0.01 0.02 -0.01 16 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.31 0.30 0.56 17 1 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.62 -0.30 0.11 18 1 0.62 0.27 0.10 0.15 0.07 0.02 -0.02 -0.01 -0.00 19 1 -0.31 -0.27 0.55 -0.07 -0.07 0.13 0.01 0.01 -0.02 49 50 51 A A A Frequencies -- 3202.2843 3202.5099 3203.2962 Red. masses -- 1.0955 1.0956 1.0957 Frc consts -- 6.6191 6.6202 6.6242 IR Inten -- 11.9928 8.1211 7.4997 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 -0.02 0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.03 -0.01 7 6 -0.00 -0.02 -0.01 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 8 6 -0.05 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 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 0.00 -0.00 -0.01 -0.02 0.03 0.05 12 6 0.01 -0.02 0.01 0.02 -0.05 0.03 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 0.04 0.19 0.11 0.13 0.57 0.33 0.01 0.06 0.03 15 1 -0.06 0.19 -0.10 -0.18 0.56 -0.31 -0.02 0.05 -0.03 16 1 0.01 -0.01 -0.02 -0.03 0.03 0.06 0.30 -0.30 -0.55 17 1 0.03 -0.01 0.01 -0.07 0.03 -0.01 0.62 -0.30 0.12 18 1 0.60 0.26 0.10 -0.20 -0.09 -0.03 -0.05 -0.02 -0.01 19 1 0.30 0.26 -0.54 -0.10 -0.09 0.18 -0.02 -0.02 0.04 ------------------- - 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 -- 4285.996434411.465925072.44196 X 0.74342 0.51182 0.43054 Y -0.56698 0.82373 -0.00022 Z -0.35476 -0.24395 0.90257 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02021 0.01963 0.01708 Rotational constants (GHZ): 0.42108 0.40910 0.35579 Zero-point vibrational energy 286885.8 (Joules/Mol) 68.56736 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.72 65.39 90.80 131.78 136.49 (Kelvin) 181.50 235.54 290.56 296.90 335.87 341.98 343.81 443.43 446.14 465.04 518.74 548.74 555.76 602.70 612.52 614.01 891.80 892.51 915.89 1064.08 1075.88 1080.30 1127.84 1132.30 1156.32 1296.46 1299.62 1301.65 1307.30 1309.14 1312.61 1662.90 1663.21 1673.11 1936.82 1937.40 1939.29 2033.27 2045.16 2105.45 4581.86 4582.14 4583.27 4607.37 4607.70 4608.83 Zero-point correction= 0.109269 (Hartree/Particle) Thermal correction to Energy= 0.124555 Thermal correction to Enthalpy= 0.125499 Thermal correction to Gibbs Free Energy= 0.064306 Sum of electronic and zero-point Energies= -3665.800269 Sum of electronic and thermal Energies= -3665.784982 Sum of electronic and thermal Enthalpies= -3665.784038 Sum of electronic and thermal Free Energies= -3665.845232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.160 53.876 128.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.202 Rotational 0.889 2.981 32.928 Vibrational 76.382 47.914 52.662 Vibration 1 0.593 1.986 7.385 Vibration 2 0.595 1.979 5.006 Vibration 3 0.597 1.972 4.358 Vibration 4 0.602 1.955 3.626 Vibration 5 0.603 1.953 3.557 Vibration 6 0.611 1.927 3.004 Vibration 7 0.623 1.887 2.506 Vibration 8 0.639 1.837 2.115 Vibration 9 0.641 1.831 2.076 Vibration 10 0.654 1.790 1.852 Vibration 11 0.656 1.783 1.820 Vibration 12 0.657 1.781 1.811 Vibration 13 0.698 1.658 1.372 Vibration 14 0.699 1.655 1.362 Vibration 15 0.708 1.629 1.294 Vibration 16 0.735 1.554 1.120 Vibration 17 0.751 1.510 1.034 Vibration 18 0.755 1.499 1.015 Vibration 19 0.782 1.429 0.896 Vibration 20 0.788 1.414 0.873 Vibration 21 0.788 1.412 0.869 Vibration 22 0.980 0.990 0.417 Vibration 23 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.263796D-29 -29.578732 -68.107547 Total V=0 0.480282D+21 20.681497 47.620906 Vib (Bot) 0.331607D-44 -44.479376 -102.417549 Vib (Bot) 1 0.151165D+02 1.179450 2.715784 Vib (Bot) 2 0.455066D+01 0.658075 1.515273 Vib (Bot) 3 0.327107D+01 0.514690 1.185118 Vib (Bot) 4 0.224413D+01 0.351048 0.808318 Vib (Bot) 5 0.216552D+01 0.335562 0.772661 Vib (Bot) 6 0.161765D+01 0.208885 0.480975 Vib (Bot) 7 0.123347D+01 0.091128 0.209831 Vib (Bot) 8 0.986614D+00 -0.005853 -0.013477 Vib (Bot) 9 0.963896D+00 -0.015970 -0.036772 Vib (Bot) 10 0.842428D+00 -0.074467 -0.171467 Vib (Bot) 11 0.825810D+00 -0.083120 -0.191391 Vib (Bot) 12 0.820948D+00 -0.085684 -0.197295 Vib (Bot) 13 0.614186D+00 -0.211700 -0.487458 Vib (Bot) 14 0.609791D+00 -0.214819 -0.494639 Vib (Bot) 15 0.580471D+00 -0.236220 -0.543916 Vib (Bot) 16 0.508188D+00 -0.293976 -0.676904 Vib (Bot) 17 0.473606D+00 -0.324583 -0.747380 Vib (Bot) 18 0.466013D+00 -0.331602 -0.763541 Vib (Bot) 19 0.419521D+00 -0.377247 -0.868643 Vib (Bot) 20 0.410643D+00 -0.386535 -0.890030 Vib (Bot) 21 0.409318D+00 -0.387940 -0.893264 Vib (Bot) 22 0.235976D+00 -0.627132 -1.444024 Vib (Bot) 23 0.235668D+00 -0.627699 -1.445329 Vib (V=0) 0.603743D+06 5.780852 13.310904 Vib (V=0) 1 0.156247D+02 1.193812 2.748855 Vib (V=0) 2 0.507805D+01 0.705697 1.624927 Vib (V=0) 3 0.380907D+01 0.580818 1.337384 Vib (V=0) 4 0.279916D+01 0.447027 1.029318 Vib (V=0) 5 0.272249D+01 0.434967 1.001549 Vib (V=0) 6 0.219316D+01 0.341070 0.785344 Vib (V=0) 7 0.183096D+01 0.262678 0.604839 Vib (V=0) 8 0.160608D+01 0.205766 0.473795 Vib (V=0) 9 0.158586D+01 0.200265 0.461128 Vib (V=0) 10 0.147964D+01 0.170155 0.391796 Vib (V=0) 11 0.146538D+01 0.165951 0.382116 Vib (V=0) 12 0.146123D+01 0.164718 0.379276 Vib (V=0) 13 0.129197D+01 0.111254 0.256172 Vib (V=0) 14 0.128857D+01 0.110109 0.253534 Vib (V=0) 15 0.126612D+01 0.102476 0.235961 Vib (V=0) 16 0.121292D+01 0.083832 0.193031 Vib (V=0) 17 0.118870D+01 0.075071 0.172857 Vib (V=0) 18 0.118350D+01 0.073167 0.168474 Vib (V=0) 19 0.115268D+01 0.061711 0.142094 Vib (V=0) 20 0.114701D+01 0.059569 0.137163 Vib (V=0) 21 0.114617D+01 0.059251 0.136430 Vib (V=0) 22 0.105289D+01 0.022382 0.051537 Vib (V=0) 23 0.105276D+01 0.022328 0.051412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.226920D+09 8.355873 19.240109 Rotational 0.350567D+07 6.544772 15.069893 Title Card Required IR Spectrum 33333 111111 111 22211 444333 111 999999877777 66 44433333322222 11 00088 621444 655 110000088544 32 22188621033300 6299641 33255 313876 366 209531474180 70 76961130898362 4652354 XXXXX XXXXX XXX XX X XXX XX X XXX XX XX X X X XXX XX X XX XX XX XX XX XX XX XX XX XX XX XX XX X XX XX XX XX XX XX XX X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000002971 0.000041958 -0.000023164 2 16 -0.000030258 -0.000015414 -0.000005605 3 16 -0.000008981 0.000000731 -0.000017777 4 16 0.000015209 -0.000023644 -0.000001626 5 6 0.000069840 0.000017188 0.000064110 6 6 -0.000012184 0.000020659 0.000044299 7 6 0.000017294 -0.000020747 0.000044736 8 6 0.000002000 0.000029562 -0.000105211 9 16 -0.000010608 -0.000029590 0.000035139 10 16 -0.000005859 0.000005610 0.000008426 11 6 0.000007238 -0.000016754 -0.000027209 12 6 -0.000011689 -0.000014802 -0.000037015 13 16 -0.000000931 0.000002509 0.000016032 14 1 -0.000004688 0.000013475 -0.000009875 15 1 0.000002881 0.000010500 0.000007539 16 1 0.000002306 0.000000673 0.000011029 17 1 -0.000007756 -0.000003155 -0.000019480 18 1 -0.000006034 -0.000010970 0.000024055 19 1 -0.000020751 -0.000007789 -0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105211 RMS 0.000026142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Nov 1 15:51:44 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 0.000047271 RMS 0.000010798 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 --- 0.00032 0.00419 0.00530 0.00536 0.01474 Eigenvalues --- 0.01554 0.01781 0.01824 0.01826 0.02655 Eigenvalues --- 0.02712 0.02735 0.02858 0.02903 0.03021 Eigenvalues --- 0.03046 0.04235 0.04773 0.06961 0.07011 Eigenvalues --- 0.08108 0.08117 0.08353 0.08899 0.09671 Eigenvalues --- 0.10056 0.10766 0.11267 0.11275 0.11305 Eigenvalues --- 0.11341 0.11943 0.17056 0.17085 0.17408 Eigenvalues --- 0.20072 0.25010 0.25348 0.27633 0.30405 Eigenvalues --- 0.30451 0.30699 0.35906 0.35918 0.35996 Eigenvalues --- 0.36045 0.36051 0.36068 0.43498 0.43508 Eigenvalues --- 0.46378 Angle between quadratic step and forces= 79.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01424751 RMS(Int)= 0.00005503 Iteration 2 RMS(Cart)= 0.00009385 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 ITry= 1 IFail=0 DXMaxC= 5.34D-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 4.41308 -0.00001 0.00000 -0.00185 -0.00185 4.41123 R2 4.41112 0.00001 0.00000 0.00246 0.00246 4.41359 R3 4.39957 -0.00001 0.00000 -0.00080 -0.00080 4.39877 R4 4.41305 -0.00000 0.00000 -0.00163 -0.00163 4.41141 R5 4.39919 0.00000 0.00000 -0.00046 -0.00046 4.39873 R6 4.41108 0.00000 0.00000 0.00238 0.00238 4.41346 R7 3.21203 0.00004 0.00000 0.00021 0.00021 3.21225 R8 3.21217 0.00001 0.00000 0.00005 0.00005 3.21222 R9 3.21197 0.00002 0.00000 0.00009 0.00009 3.21206 R10 2.60282 -0.00005 0.00000 -0.00018 -0.00018 2.60265 R11 2.05567 -0.00001 0.00000 -0.00003 -0.00003 2.05564 R12 2.60280 -0.00001 0.00000 -0.00003 -0.00003 2.60277 R13 2.05554 0.00001 0.00000 0.00001 0.00001 2.05556 R14 2.60273 -0.00002 0.00000 -0.00007 -0.00007 2.60266 R15 2.05566 -0.00001 0.00000 -0.00000 -0.00000 2.05565 R16 3.21199 0.00004 0.00000 0.00024 0.00024 3.21223 R17 2.05567 -0.00001 0.00000 -0.00004 -0.00004 2.05564 R18 3.21212 -0.00000 0.00000 -0.00003 -0.00003 3.21210 R19 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R20 3.21217 0.00001 0.00000 0.00004 0.00003 3.21220 R21 2.05565 -0.00000 0.00000 0.00000 0.00000 2.05565 A1 1.38850 0.00000 0.00000 -0.00089 -0.00088 1.38762 A2 1.40867 0.00001 0.00000 0.00483 0.00482 1.41349 A3 1.46002 -0.00000 0.00000 -0.00031 -0.00032 1.45970 A4 2.38506 0.00001 0.00000 0.00582 0.00582 2.39088 A5 2.35739 -0.00000 0.00000 -0.00061 -0.00062 2.35678 A6 1.41265 -0.00001 0.00000 -0.00384 -0.00384 1.40881 A7 2.35735 -0.00001 0.00000 -0.00198 -0.00198 2.35536 A8 2.39088 -0.00001 0.00000 -0.00457 -0.00457 2.38631 A9 1.45969 0.00000 0.00000 0.00035 0.00035 1.46004 A10 2.38538 0.00002 0.00000 0.00737 0.00737 2.39275 A11 1.45853 -0.00000 0.00000 -0.00005 -0.00007 1.45847 A12 2.39084 -0.00001 0.00000 -0.00602 -0.00602 2.38481 A13 1.40874 0.00001 0.00000 0.00471 0.00470 1.41344 A14 1.38837 -0.00000 0.00000 -0.00102 -0.00101 1.38736 A15 1.41291 -0.00000 0.00000 -0.00378 -0.00378 1.40913 A16 1.87499 0.00000 0.00000 0.00071 0.00071 1.87570 A17 1.87577 -0.00001 0.00000 -0.00094 -0.00094 1.87484 A18 1.88002 0.00001 0.00000 0.00029 0.00028 1.88030 A19 2.10721 0.00000 0.00000 -0.00060 -0.00060 2.10661 A20 2.05592 -0.00002 0.00000 0.00010 0.00010 2.05603 A21 2.12004 0.00002 0.00000 0.00049 0.00050 2.12054 A22 2.10310 -0.00001 0.00000 -0.00025 -0.00026 2.10284 A23 2.05827 -0.00001 0.00000 -0.00006 -0.00006 2.05821 A24 2.12182 0.00003 0.00000 0.00031 0.00032 2.12214 A25 2.10653 0.00000 0.00000 0.00081 0.00081 2.10734 A26 2.05624 -0.00002 0.00000 -0.00064 -0.00064 2.05560 A27 2.12041 0.00001 0.00000 -0.00017 -0.00016 2.12024 A28 2.10724 -0.00000 0.00000 -0.00064 -0.00064 2.10660 A29 2.11999 0.00003 0.00000 0.00054 0.00054 2.12054 A30 2.05594 -0.00003 0.00000 0.00009 0.00009 2.05604 A31 1.87500 0.00000 0.00000 0.00066 0.00066 1.87566 A32 1.88013 0.00000 0.00000 0.00019 0.00017 1.88030 A33 2.10298 0.00001 0.00000 -0.00012 -0.00013 2.10285 A34 2.12200 0.00000 0.00000 0.00013 0.00013 2.12213 A35 2.05820 -0.00001 0.00000 -0.00001 -0.00000 2.05820 A36 2.10655 0.00000 0.00000 0.00079 0.00079 2.10734 A37 2.12044 0.00001 0.00000 -0.00020 -0.00019 2.12024 A38 2.05619 -0.00001 0.00000 -0.00059 -0.00059 2.05560 A39 1.87577 -0.00000 0.00000 -0.00090 -0.00090 1.87487 D1 -2.39164 0.00000 0.00000 0.00715 0.00715 -2.38449 D2 2.45325 0.00001 0.00000 0.01176 0.01176 2.46501 D3 0.01938 -0.00000 0.00000 0.00546 0.00546 0.02484 D4 1.22796 0.00001 0.00000 0.00935 0.00935 1.23730 D5 -1.17247 0.00000 0.00000 0.00703 0.00703 -1.16544 D6 2.38759 -0.00000 0.00000 0.00240 0.00240 2.38999 D7 -2.46204 0.00001 0.00000 0.00810 0.00810 -2.45394 D8 1.16788 -0.00000 0.00000 0.00276 0.00277 1.17065 D9 -1.23523 0.00000 0.00000 0.00596 0.00595 -1.22927 D10 -0.02361 -0.00000 0.00000 0.00287 0.00287 -0.02074 D11 -2.42990 -0.00000 0.00000 -0.01304 -0.01305 -2.44295 D12 2.44311 -0.00000 0.00000 -0.01202 -0.01201 2.43110 D13 -1.20246 -0.00000 0.00000 -0.01188 -0.01188 -1.21433 D14 0.00420 0.00000 0.00000 -0.00852 -0.00852 -0.00432 D15 1.21447 -0.00000 0.00000 -0.01131 -0.01132 1.20315 D16 -0.01941 0.00000 0.00000 -0.00553 -0.00553 -0.02494 D17 1.17266 0.00000 0.00000 -0.00619 -0.00619 1.16647 D18 -1.22771 -0.00000 0.00000 -0.00879 -0.00879 -1.23650 D19 -2.45291 -0.00000 0.00000 -0.01020 -0.01021 -2.46312 D20 2.39171 0.00000 0.00000 -0.00569 -0.00569 2.38602 D21 1.20247 0.00001 0.00000 0.01284 0.01283 1.21530 D22 -1.21408 0.00000 0.00000 0.01211 0.01212 -1.20197 D23 -0.00424 -0.00000 0.00000 0.00847 0.00847 0.00423 D24 2.43017 0.00001 0.00000 0.01471 0.01472 2.44489 D25 -2.44301 0.00001 0.00000 0.01356 0.01356 -2.42946 D26 -1.16809 0.00000 0.00000 -0.00229 -0.00229 -1.17038 D27 0.02358 0.00000 0.00000 -0.00291 -0.00291 0.02067 D28 1.23481 -0.00000 0.00000 -0.00531 -0.00531 1.22950 D29 -2.38763 0.00001 0.00000 -0.00100 -0.00100 -2.38863 D30 2.46196 -0.00000 0.00000 -0.00659 -0.00659 2.45537 D31 -0.01676 0.00000 0.00000 -0.00464 -0.00463 -0.02140 D32 3.12095 0.00000 0.00000 -0.00584 -0.00584 3.11510 D33 0.02051 0.00000 0.00000 -0.00243 -0.00243 0.01807 D34 -3.11643 0.00000 0.00000 -0.00313 -0.00313 -3.11956 D35 -0.00357 -0.00000 0.00000 0.00743 0.00743 0.00386 D36 3.13705 0.00000 0.00000 0.00938 0.00938 -3.13675 D37 -0.00007 -0.00000 0.00000 -0.00017 -0.00017 -0.00025 D38 3.13762 -0.00000 0.00000 -0.00146 -0.00146 3.13616 D39 -3.13764 0.00000 0.00000 0.00108 0.00108 -3.13656 D40 0.00005 -0.00000 0.00000 -0.00020 -0.00020 -0.00015 D41 -0.00011 -0.00000 0.00000 -0.00011 -0.00011 -0.00022 D42 3.14061 0.00000 0.00000 0.00186 0.00186 -3.14072 D43 -3.14070 -0.00000 0.00000 -0.00213 -0.00213 3.14036 D44 0.00002 -0.00000 0.00000 -0.00016 -0.00016 -0.00014 D45 -0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00018 D46 -3.13671 -0.00000 0.00000 -0.00088 -0.00088 -3.13759 D47 3.13668 0.00000 0.00000 0.00063 0.00063 3.13731 D48 0.00005 -0.00000 0.00000 -0.00015 -0.00015 -0.00010 D49 0.01687 -0.00000 0.00000 0.00488 0.00488 0.02175 D50 -3.12096 -0.00000 0.00000 0.00612 0.00612 -3.11484 D51 0.00373 0.00000 0.00000 -0.00727 -0.00727 -0.00354 D52 -3.13702 0.00000 0.00000 -0.00917 -0.00917 3.13700 D53 -0.02039 -0.00000 0.00000 0.00257 0.00257 -0.01782 D54 3.11642 -0.00000 0.00000 0.00332 0.00332 3.11974 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.053352 0.001800 NO RMS Displacement 0.014234 0.001200 NO Predicted change in Energy=-5.580127D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3343 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3356 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3277 -DE/DX = 0.0 ! ! R4 R(1,9) 2.3344 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3277 -DE/DX = 0.0 ! ! R6 R(1,13) 2.3355 -DE/DX = 0.0 ! ! R7 R(2,5) 1.6998 -DE/DX = 0.0 ! ! R8 R(3,7) 1.6998 -DE/DX = 0.0 ! ! R9 R(4,6) 1.6997 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3773 -DE/DX = 0.0 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3773 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0878 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3773 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,9) 1.6998 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(10,11) 1.6998 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0878 -DE/DX = 0.0 ! ! R20 R(12,13) 1.6998 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 79.5049 -DE/DX = 0.0 ! ! A2 A(2,1,4) 80.9872 -DE/DX = 0.0 ! ! A3 A(2,1,9) 83.6348 -DE/DX = 0.0 ! ! A4 A(2,1,10) 136.9872 -DE/DX = 0.0 ! ! A5 A(2,1,13) 135.0334 -DE/DX = 0.0 ! ! A6 A(3,1,4) 80.7191 -DE/DX = 0.0 ! ! A7 A(3,1,9) 134.9524 -DE/DX = 0.0 ! ! A8 A(3,1,10) 136.7257 -DE/DX = 0.0 ! ! A9 A(3,1,13) 83.6539 -DE/DX = 0.0 ! ! A10 A(4,1,9) 137.0945 -DE/DX = 0.0 ! ! A11 A(4,1,10) 83.5639 -DE/DX = 0.0 ! ! A12 A(4,1,13) 136.6397 -DE/DX = 0.0 ! ! A13 A(9,1,10) 80.9843 -DE/DX = 0.0 ! ! A14 A(9,1,13) 79.4899 -DE/DX = 0.0 ! ! A15 A(10,1,13) 80.7371 -DE/DX = 0.0 ! ! A16 A(1,2,5) 107.4695 -DE/DX = 0.0 ! ! A17 A(1,3,7) 107.4202 -DE/DX = 0.0 ! ! A18 A(1,4,6) 107.7334 -DE/DX = 0.0 ! ! A19 A(2,5,8) 120.6998 -DE/DX = 0.0 ! ! A20 A(2,5,19) 117.8018 -DE/DX = 0.0 ! ! A21 A(8,5,19) 121.4978 -DE/DX = 0.0 ! ! A22 A(4,6,11) 120.484 -DE/DX = 0.0 ! ! A23 A(4,6,17) 117.9265 -DE/DX = 0.0 ! ! A24 A(11,6,17) 121.5895 -DE/DX = 0.0 ! ! A25 A(3,7,12) 120.7415 -DE/DX = 0.0 ! ! A26 A(3,7,14) 117.7771 -DE/DX = 0.0 ! ! A27 A(12,7,14) 121.481 -DE/DX = 0.0 ! ! A28 A(5,8,9) 120.6994 -DE/DX = 0.0 ! ! A29 A(5,8,18) 121.4978 -DE/DX = 0.0 ! ! A30 A(9,8,18) 117.8021 -DE/DX = 0.0 ! ! A31 A(1,9,8) 107.4672 -DE/DX = 0.0 ! ! A32 A(1,10,11) 107.7333 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.4845 -DE/DX = 0.0 ! ! A34 A(6,11,16) 121.5893 -DE/DX = 0.0 ! ! A35 A(10,11,16) 117.9262 -DE/DX = 0.0 ! ! A36 A(7,12,13) 120.7418 -DE/DX = 0.0 ! ! A37 A(7,12,15) 121.4809 -DE/DX = 0.0 ! ! A38 A(13,12,15) 117.7769 -DE/DX = 0.0 ! ! A39 A(1,13,12) 107.4222 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -136.6211 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 141.235 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 1.4232 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 70.8922 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -66.7748 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 136.9363 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -140.6004 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 67.0734 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -70.4321 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -1.1881 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -139.9707 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 139.2916 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -69.5761 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) -0.2475 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 68.9354 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) -1.4288 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 66.8338 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -70.8462 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -141.1263 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 136.7089 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 69.6318 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -68.8676 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 0.2425 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 140.082 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -139.1976 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -67.0579 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 1.1841 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 70.4451 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -136.8581 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 140.6824 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) -1.2259 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 178.4823 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) 1.0356 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) -178.7378 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) 0.2211 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) -179.7228 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) -0.0141 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) 179.6887 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.7114 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) -0.0086 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) -0.0126 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) -179.9499 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) 179.9292 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) -0.0081 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) -0.0101 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.7707 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) 179.7548 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) -0.0059 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) 1.2461 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) -178.4675 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) -0.2029 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) 179.7367 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -1.0211 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 178.7482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 15:51:44 2017, MaxMem= 16106127360 cpu: 0.5 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 0.512953D-01 0.130380D+00 0.434900D+00 x 0.438095D-01 0.111353D+00 0.371432D+00 y -0.166189D-01 -0.422410D-01 -0.140901D+00 z -0.208746D-01 -0.530579D-01 -0.176982D+00 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 0.250189D+03 0.370742D+02 0.412506D+02 aniso 0.464123D+02 0.687760D+01 0.765236D+01 xx 0.256555D+03 0.380176D+02 0.423003D+02 yx -0.740617D+00 -0.109748D+00 -0.122111D+00 yy 0.266257D+03 0.394552D+02 0.438998D+02 zx -0.177866D+02 -0.263570D+01 -0.293262D+01 zy 0.364977D+00 0.540840D-01 0.601765D-01 zz 0.227755D+03 0.337498D+02 0.375518D+02 ---------------------------------------------------------------------- Dipole orientation: 24 20.87617017 -55.78437126 20.25812337 16 18.50496297 -58.79185655 22.45077457 16 17.35553631 -53.37081885 21.37073682 16 18.14388587 -57.01946108 17.03859337 6 20.52832070 -60.42239481 24.33876599 6 19.85517535 -57.22125596 14.32796441 6 18.42383599 -50.51335127 22.37653603 6 23.07422266 -59.88104202 24.34091779 16 24.26224640 -57.56785190 22.45554810 16 23.87876678 -55.80137592 17.04300073 6 22.40120918 -56.68064678 14.32980345 6 20.96970563 -49.97230787 22.37850708 16 23.10928097 -52.14809155 21.37541784 1 17.03424122 -49.14248941 23.02111505 1 21.68082317 -48.15507355 23.02478545 1 23.52843427 -56.80061396 12.61510513 1 18.87665275 -57.78841997 12.61154940 1 24.38810982 -60.90553287 25.54504102 1 19.74290552 -61.89316854 25.54114899 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.512953D-01 0.130380D+00 0.434900D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.512953D-01 0.130380D+00 0.434900D+00 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 0.250189D+03 0.370742D+02 0.412506D+02 aniso 0.464123D+02 0.687760D+01 0.765236D+01 xx 0.221275D+03 0.327895D+02 0.364833D+02 yx -0.942867D+01 -0.139718D+01 -0.155458D+01 yy 0.263618D+03 0.390642D+02 0.434648D+02 zx -0.235761D+00 -0.349362D-01 -0.388717D-01 zy 0.997862D+00 0.147868D+00 0.164525D+00 zz 0.265674D+03 0.393689D+02 0.438038D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-24\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,20.2811640528,26.0169602271,-4.4915082378\S, 20.980884674,26.86702011,-6.5509818721\S,19.6356704728,24.2778938155,- 5.9084707943\S,18.2583703391,26.8893973752,-5.2447986456\C,22.51946793 49,27.5523803828,-6.3226461905\C,17.4903830068,27.6310397766,-3.922246 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time: 0 days 2 hours 36 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 48.1 seconds. File lengths (MBytes): RWF= 432 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 15:51:45 2017.