Job submitted to: compute-0-19.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/36227/Gau-38416.inp" -scrdir="/scr/dsmall/36227/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 38417. 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 ****************************************** %nproc=16 Will use up to 16 processors via shared memory. %mem=120GB %oldchk=r_fullstable_reopt.chk %chk=uopt.chk Copying data from "r_fullstable_reopt.chk" to current chk file "uopt.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 13:38:20 2017, MaxMem= 16106127360 cpu: 1.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------ DUJDAN ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 20.28995 26.02912 -4.49652 S 20.97545 26.89613 -6.54034 S 19.62263 24.29737 -5.89487 S 18.26824 26.89382 -5.24852 C 22.49101 27.62832 -6.31044 C 17.4946 27.62704 -3.92579 C 19.99332 22.83253 -5.11848 C 23.08529 27.62718 -5.06706 S 22.3117 26.89386 -3.74437 S 19.60458 26.89623 -2.45259 C 18.08893 27.62824 -2.68244 C 20.58689 22.8325 -3.87479 S 20.95734 24.29731 -3.09822 H 19.74759 21.90617 -5.63293 H 20.83274 21.90611 -3.36045 H 17.61081 28.09206 -1.82252 H 16.52477 28.08982 -4.09445 H 24.05508 28.09005 -4.89837 H 22.96911 28.09215 -7.17036 Add virtual bond connecting atoms S2 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S9 and Cr1 Dist= 4.39D+00. 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= 4.39D+00. Add virtual bond connecting atoms S13 and Cr1 Dist= 4.39D+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 13:38:21 2017, MaxMem= 16106127360 cpu: 12.8 elap: 0.8 (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) 2.3235 estimate D2E/DX2 ! ! R2 R(1,3) 2.3237 estimate D2E/DX2 ! ! R3 R(1,4) 2.3239 estimate D2E/DX2 ! ! R4 R(1,9) 2.324 estimate D2E/DX2 ! ! R5 R(1,10) 2.3236 estimate D2E/DX2 ! ! R6 R(1,13) 2.3237 estimate D2E/DX2 ! ! R7 R(2,5) 1.6988 estimate D2E/DX2 ! ! R8 R(3,7) 1.6988 estimate D2E/DX2 ! ! R9 R(4,6) 1.6988 estimate D2E/DX2 ! ! R10 R(5,8) 1.3781 estimate D2E/DX2 ! ! R11 R(5,19) 1.0877 estimate D2E/DX2 ! ! R12 R(6,11) 1.3781 estimate D2E/DX2 ! ! R13 R(6,17) 1.0877 estimate D2E/DX2 ! ! R14 R(7,12) 1.3781 estimate D2E/DX2 ! ! R15 R(7,14) 1.0877 estimate D2E/DX2 ! ! R16 R(8,9) 1.6987 estimate D2E/DX2 ! ! R17 R(8,18) 1.0877 estimate D2E/DX2 ! ! R18 R(10,11) 1.6988 estimate D2E/DX2 ! ! R19 R(11,16) 1.0877 estimate D2E/DX2 ! ! R20 R(12,13) 1.6988 estimate D2E/DX2 ! ! R21 R(12,15) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,3) 80.4144 estimate D2E/DX2 ! ! A2 A(2,1,4) 80.3969 estimate D2E/DX2 ! ! A3 A(2,1,9) 83.6378 estimate D2E/DX2 ! ! A4 A(2,1,10) 136.1792 estimate D2E/DX2 ! ! A5 A(2,1,13) 136.2746 estimate D2E/DX2 ! ! A6 A(3,1,4) 80.3711 estimate D2E/DX2 ! ! A7 A(3,1,9) 136.2108 estimate D2E/DX2 ! ! A8 A(3,1,10) 136.2808 estimate D2E/DX2 ! ! A9 A(3,1,13) 83.6375 estimate D2E/DX2 ! ! A10 A(4,1,9) 136.3109 estimate D2E/DX2 ! ! A11 A(4,1,10) 83.638 estimate D2E/DX2 ! ! A12 A(4,1,13) 136.2101 estimate D2E/DX2 ! ! A13 A(9,1,10) 80.3898 estimate D2E/DX2 ! ! A14 A(9,1,13) 80.3694 estimate D2E/DX2 ! ! A15 A(10,1,13) 80.4164 estimate D2E/DX2 ! ! A16 A(1,2,5) 107.7575 estimate D2E/DX2 ! ! A17 A(1,3,7) 107.7537 estimate D2E/DX2 ! ! A18 A(1,4,6) 107.7483 estimate D2E/DX2 ! ! A19 A(2,5,8) 120.4289 estimate D2E/DX2 ! ! A20 A(2,5,19) 117.9649 estimate D2E/DX2 ! ! A21 A(8,5,19) 121.6062 estimate D2E/DX2 ! ! A22 A(4,6,11) 120.4296 estimate D2E/DX2 ! ! A23 A(4,6,17) 117.9663 estimate D2E/DX2 ! ! A24 A(11,6,17) 121.6041 estimate D2E/DX2 ! ! A25 A(3,7,12) 120.428 estimate D2E/DX2 ! ! A26 A(3,7,14) 117.9632 estimate D2E/DX2 ! ! A27 A(12,7,14) 121.6088 estimate D2E/DX2 ! ! A28 A(5,8,9) 120.4301 estimate D2E/DX2 ! ! A29 A(5,8,18) 121.6036 estimate D2E/DX2 ! ! A30 A(9,8,18) 117.9663 estimate D2E/DX2 ! ! A31 A(1,9,8) 107.7457 estimate D2E/DX2 ! ! A32 A(1,10,11) 107.7548 estimate D2E/DX2 ! ! A33 A(6,11,10) 120.4293 estimate D2E/DX2 ! ! A34 A(6,11,16) 121.605 estimate D2E/DX2 ! ! A35 A(10,11,16) 117.9657 estimate D2E/DX2 ! ! A36 A(7,12,13) 120.4281 estimate D2E/DX2 ! ! A37 A(7,12,15) 121.6083 estimate D2E/DX2 ! ! A38 A(13,12,15) 117.9637 estimate D2E/DX2 ! ! A39 A(1,13,12) 107.7527 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -139.086 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 139.1629 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -0.0187 estimate D2E/DX2 ! ! D4 D(10,1,2,5) 68.9555 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -68.9118 estimate D2E/DX2 ! ! D6 D(2,1,3,7) 139.1323 estimate D2E/DX2 ! ! D7 D(4,1,3,7) -139.0863 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 68.9223 estimate D2E/DX2 ! ! D9 D(10,1,3,7) -68.9656 estimate D2E/DX2 ! ! D10 D(13,1,3,7) -0.0038 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -139.0325 estimate D2E/DX2 ! ! D12 D(3,1,4,6) 139.1656 estimate D2E/DX2 ! ! D13 D(9,1,4,6) -68.8986 estimate D2E/DX2 ! ! D14 D(10,1,4,6) 0.0071 estimate D2E/DX2 ! ! D15 D(13,1,4,6) 69.0062 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 0.014 estimate D2E/DX2 ! ! D17 D(3,1,9,8) 69.0095 estimate D2E/DX2 ! ! D18 D(4,1,9,8) -68.9025 estimate D2E/DX2 ! ! D19 D(10,1,9,8) -139.0283 estimate D2E/DX2 ! ! D20 D(13,1,9,8) 139.1665 estimate D2E/DX2 ! ! D21 D(2,1,10,11) 68.9734 estimate D2E/DX2 ! ! D22 D(3,1,10,11) -68.9044 estimate D2E/DX2 ! ! D23 D(4,1,10,11) -0.0118 estimate D2E/DX2 ! ! D24 D(9,1,10,11) 139.1723 estimate D2E/DX2 ! ! D25 D(13,1,10,11) -139.0775 estimate D2E/DX2 ! ! D26 D(2,1,13,12) -68.9577 estimate D2E/DX2 ! ! D27 D(3,1,13,12) 0.0042 estimate D2E/DX2 ! ! D28 D(4,1,13,12) 68.9333 estimate D2E/DX2 ! ! D29 D(9,1,13,12) -139.0796 estimate D2E/DX2 ! ! D30 D(10,1,13,12) 139.1464 estimate D2E/DX2 ! ! D31 D(1,2,5,8) 0.0225 estimate D2E/DX2 ! ! D32 D(1,2,5,19) -179.9884 estimate D2E/DX2 ! ! D33 D(1,3,7,12) 0.0028 estimate D2E/DX2 ! ! D34 D(1,3,7,14) 179.9867 estimate D2E/DX2 ! ! D35 D(1,4,6,11) 0.0004 estimate D2E/DX2 ! ! D36 D(1,4,6,17) -179.9996 estimate D2E/DX2 ! ! D37 D(2,5,8,9) -0.0116 estimate D2E/DX2 ! ! D38 D(2,5,8,18) 179.9862 estimate D2E/DX2 ! ! D39 D(19,5,8,9) 179.9996 estimate D2E/DX2 ! ! D40 D(19,5,8,18) -0.0025 estimate D2E/DX2 ! ! D41 D(4,6,11,10) -0.0118 estimate D2E/DX2 ! ! D42 D(4,6,11,16) 179.9961 estimate D2E/DX2 ! ! D43 D(17,6,11,10) 179.9881 estimate D2E/DX2 ! ! D44 D(17,6,11,16) -0.004 estimate D2E/DX2 ! ! D45 D(3,7,12,13) 0.001 estimate D2E/DX2 ! ! D46 D(3,7,12,15) -179.9844 estimate D2E/DX2 ! ! D47 D(14,7,12,13) -179.9824 estimate D2E/DX2 ! ! D48 D(14,7,12,15) 0.0322 estimate D2E/DX2 ! ! D49 D(5,8,9,1) -0.0057 estimate D2E/DX2 ! ! D50 D(18,8,9,1) 179.9964 estimate D2E/DX2 ! ! D51 D(1,10,11,6) 0.0167 estimate D2E/DX2 ! ! D52 D(1,10,11,16) -179.9909 estimate D2E/DX2 ! ! D53 D(7,12,13,1) -0.0042 estimate D2E/DX2 ! ! D54 D(15,12,13,1) 179.9817 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 13:38:21 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289948 26.029119 -4.496520 2 16 0 20.975445 26.896129 -6.540341 3 16 0 19.622627 24.297375 -5.894867 4 16 0 18.268244 26.893816 -5.248520 5 6 0 22.491005 27.628321 -6.310438 6 6 0 17.494599 27.627042 -3.925791 7 6 0 19.993318 22.832533 -5.118482 8 6 0 23.085290 27.627183 -5.067058 9 16 0 22.311697 26.893857 -3.744369 10 16 0 19.604579 26.896227 -2.452588 11 6 0 18.088932 27.628237 -2.682435 12 6 0 20.586887 22.832504 -3.874791 13 16 0 20.957336 24.297308 -3.098223 14 1 0 19.747588 21.906174 -5.632930 15 1 0 20.832737 21.906115 -3.360452 16 1 0 17.610813 28.092058 -1.822516 17 1 0 16.524767 28.089823 -4.094454 18 1 0 24.055077 28.090052 -4.898368 19 1 0 22.969108 28.092152 -7.170357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.323535 0.000000 3 S 2.323710 3.000046 0.000000 4 S 2.323896 2.999624 2.998937 0.000000 5 C 3.269923 1.698789 4.415370 4.415753 0.000000 6 C 3.270025 4.414340 4.415025 1.698752 5.536300 7 C 3.270013 4.415775 1.698808 4.414387 5.537037 8 C 3.270055 2.675154 4.874723 4.875929 1.378104 9 S 2.323999 3.098876 4.312477 4.314161 2.675126 10 S 2.323632 4.311496 4.313194 3.098876 4.873441 11 C 3.269947 4.873539 4.875098 2.675130 5.704441 12 C 3.270026 4.875365 2.675136 4.874166 5.705953 13 S 2.323749 4.313047 3.098817 4.312406 4.875050 14 H 4.310946 5.218302 2.408748 5.216589 6.381874 15 H 4.310967 5.918809 3.688597 5.917650 6.648001 16 H 4.310891 5.916829 5.918704 3.688564 6.646260 17 H 4.311003 5.216877 5.217364 2.408737 6.381188 18 H 4.311047 3.688585 5.918110 5.919546 2.157188 19 H 4.310848 2.408751 5.217868 5.218006 1.087742 6 7 8 9 10 6 C 0.000000 7 C 5.536554 0.000000 8 C 5.705990 5.705401 0.000000 9 S 4.875952 4.874158 1.698741 0.000000 10 S 2.675151 4.875625 4.414193 2.999532 0.000000 11 C 1.378103 5.706118 5.536246 4.415740 1.698780 12 C 5.705475 1.378075 5.536467 4.414359 4.416043 13 S 4.874684 2.675134 4.415039 2.998977 3.000196 14 H 6.381114 1.087741 6.647587 5.917626 5.919092 15 H 6.647690 2.157207 6.380997 5.216540 5.218602 16 H 2.157200 6.648483 6.380679 5.217999 2.408756 17 H 1.087744 6.381111 6.648342 5.919582 3.688582 18 H 6.648320 6.647394 1.087746 2.408728 5.216703 19 H 6.380735 6.381936 2.157211 3.688563 5.916725 11 12 13 14 15 11 C 0.000000 12 C 5.537197 0.000000 13 S 4.415395 1.698806 0.000000 14 H 6.648200 2.157212 3.688598 0.000000 15 H 6.382073 1.087742 2.408753 2.518274 0.000000 16 H 1.087745 6.382144 5.217928 7.572993 7.142264 17 H 2.157191 6.647441 5.918050 7.140798 7.572028 18 H 6.381106 6.381055 5.217416 7.571948 7.140710 19 H 6.646261 6.648280 5.918644 7.142002 7.572748 16 17 18 19 16 H 0.000000 17 H 2.518175 0.000000 18 H 7.140687 7.573100 0.000000 19 H 7.570385 7.140778 2.518187 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4172665 0.4172303 0.3574562 Leave Link 202 at Wed Nov 1 13:38:21 2017, MaxMem= 16106127360 cpu: 0.2 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 2022.4557345614 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 13:38:21 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= 4.51D-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 13:38:22 2017, MaxMem= 16106127360 cpu: 10.9 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 13:38:22 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.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 = 0.1885 S= 0.1622 Leave Link 401 at Wed Nov 1 13:38:23 2017, MaxMem= 16106127360 cpu: 13.8 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -3665.90938643800 DIIS: error= 2.57D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90938643800 IErMin= 1 ErrMin= 2.57D-08 ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.87D-13 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= 0.086 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=5.61D-06 OVMax= 4.30D-07 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 E= -3665.90938643802 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90938643802 IErMin= 1 ErrMin= 2.57D-08 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D+00 0.113D+00 Coeff: 0.887D+00 0.113D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=3.48D-06 DE=-1.82D-11 OVMax= 3.09D-07 Cycle 3 Pass 1 IDiag 1: RMSU= 4.40D-09 CP: 1.00D+00 4.13D-01 E= -3665.90938643810 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3665.90938643810 IErMin= 3 ErrMin= 2.04D-08 ErrMax= 2.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D+00 0.110D+00 0.604D+00 Coeff: 0.286D+00 0.110D+00 0.604D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=8.35D-08 DE=-8.00D-11 OVMax= 1.38D-07 SCF Done: E(UB3LYP) = -3665.90938644 A.U. after 3 cycles NFock= 3 Conv=0.18D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.1885 S= 0.1622 = 0.000000000000E+00 KE= 3.658253012241D+03 PE=-1.274285283575D+04 EE= 3.396234702507D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.1885, after 0.0020 Leave Link 502 at Wed Nov 1 13:38:55 2017, MaxMem= 16106127360 cpu: 500.7 elap: 31.3 (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 -- -215.76118 -88.88410 -88.88407 -88.88388 -88.88386 Alpha occ. eigenvalues -- -88.88340 -88.88338 -24.74288 -21.05134 -21.04581 Alpha occ. eigenvalues -- -21.02993 -10.23687 -10.23651 -10.23632 -10.23605 Alpha occ. eigenvalues -- -10.23597 -10.23550 -7.95781 -7.95777 -7.95759 Alpha occ. eigenvalues -- -7.95754 -7.95711 -7.95707 -5.92044 -5.92040 Alpha occ. eigenvalues -- -5.92024 -5.92019 -5.91977 -5.91973 -5.91775 Alpha occ. eigenvalues -- -5.91774 -5.91749 -5.91748 -5.91696 -5.91695 Alpha occ. eigenvalues -- -5.91457 -5.91454 -5.91449 -5.91446 -5.91402 Alpha occ. eigenvalues -- -5.91400 -2.91114 -1.87556 -1.85660 -1.83906 Alpha occ. eigenvalues -- -0.85411 -0.84889 -0.84845 -0.76510 -0.75382 Alpha occ. eigenvalues -- -0.75343 -0.69048 -0.66317 -0.66278 -0.56882 Alpha occ. eigenvalues -- -0.54320 -0.54281 -0.50270 -0.49912 -0.49873 Alpha occ. eigenvalues -- -0.47338 -0.40804 -0.40779 -0.40422 -0.37274 Alpha occ. eigenvalues -- -0.37262 -0.37144 -0.37097 -0.35873 -0.32833 Alpha occ. eigenvalues -- -0.30305 -0.30285 -0.30016 -0.29877 -0.27647 Alpha occ. eigenvalues -- -0.27432 -0.27356 -0.25703 -0.24388 -0.23711 Alpha occ. eigenvalues -- -0.22395 Alpha virt. eigenvalues -- -0.13749 -0.10707 -0.10398 -0.05069 -0.04758 Alpha virt. eigenvalues -- -0.01767 -0.01737 -0.00968 0.01248 0.02023 Alpha virt. eigenvalues -- 0.02037 0.02411 0.02654 0.04302 0.04395 Alpha virt. eigenvalues -- 0.04414 0.05828 0.06273 0.06283 0.07154 Alpha virt. eigenvalues -- 0.08821 0.08840 0.08924 0.09087 0.09095 Alpha virt. eigenvalues -- 0.09816 0.10003 0.10020 0.10658 0.12346 Alpha virt. eigenvalues -- 0.12735 0.12748 0.12950 0.12985 0.13594 Alpha virt. eigenvalues -- 0.13704 0.14955 0.14970 0.17897 0.17930 Alpha virt. eigenvalues -- 0.18560 0.18722 0.18739 0.18905 0.18928 Alpha virt. eigenvalues -- 0.21709 0.22688 0.24522 0.24552 0.24820 Alpha virt. eigenvalues -- 0.24999 0.25115 0.30409 0.31080 0.31123 Alpha virt. eigenvalues -- 0.31827 0.31870 0.34745 0.34752 0.36366 Alpha virt. eigenvalues -- 0.38542 0.42575 0.42597 0.45121 0.47190 Alpha virt. eigenvalues -- 0.47207 0.48247 0.48259 0.50091 0.52267 Alpha virt. eigenvalues -- 0.52291 0.52639 0.52894 0.54188 0.54203 Alpha virt. eigenvalues -- 0.55744 0.55753 0.56693 0.56749 0.56758 Alpha virt. eigenvalues -- 0.57885 0.59151 0.61611 0.61645 0.63979 Alpha virt. eigenvalues -- 0.64664 0.66075 0.66082 0.67030 0.67049 Alpha virt. eigenvalues -- 0.68664 0.69423 0.69446 0.70765 0.70794 Alpha virt. eigenvalues -- 0.71127 0.75794 0.76903 0.77914 0.78074 Alpha virt. eigenvalues -- 0.79777 0.79793 0.82056 0.83665 0.85589 Alpha virt. eigenvalues -- 0.85614 0.85793 0.86936 0.87000 0.87777 Alpha virt. eigenvalues -- 0.87806 0.87917 0.89528 0.89558 0.91649 Alpha virt. eigenvalues -- 0.91675 0.93402 0.94172 0.94208 0.97463 Alpha virt. eigenvalues -- 0.97576 0.97593 0.97946 0.97994 1.01398 Alpha virt. eigenvalues -- 1.02607 1.02640 1.07883 1.08060 1.08075 Alpha virt. eigenvalues -- 1.09058 1.09662 1.09678 1.11252 1.11280 Alpha virt. eigenvalues -- 1.11321 1.11365 1.12435 1.15633 1.19942 Alpha virt. eigenvalues -- 1.20734 1.20746 1.33139 1.37920 1.37970 Alpha virt. eigenvalues -- 1.38012 1.42018 1.45621 1.45654 1.48363 Alpha virt. eigenvalues -- 1.48450 1.50616 1.50710 1.64711 1.64794 Alpha virt. eigenvalues -- 1.65405 1.70121 1.70467 1.82916 1.88961 Alpha virt. eigenvalues -- 1.89008 1.89082 1.91549 1.92089 1.92121 Alpha virt. eigenvalues -- 2.03297 2.05552 2.05589 2.06071 2.09696 Alpha virt. eigenvalues -- 2.09734 2.29702 2.29748 2.29975 2.30569 Alpha virt. eigenvalues -- 2.31278 2.33396 2.35636 2.35680 2.38803 Alpha virt. eigenvalues -- 2.40432 2.40686 2.43339 2.43361 2.63508 Alpha virt. eigenvalues -- 2.63895 2.63941 2.68122 2.68982 2.69027 Alpha virt. eigenvalues -- 2.83161 4.83605 4.84246 4.86018 4.94522 Alpha virt. eigenvalues -- 4.94848 6.98481 6.99563 7.08196 21.87639 Alpha virt. eigenvalues -- 29.34395 29.35139 29.43117 127.04535 682.74806 Beta occ. eigenvalues -- -215.76118 -88.88415 -88.88413 -88.88384 -88.88382 Beta occ. eigenvalues -- -88.88339 -88.88337 -24.74287 -21.05133 -21.04582 Beta occ. eigenvalues -- -21.02992 -10.23678 -10.23658 -10.23623 -10.23606 Beta occ. eigenvalues -- -10.23604 -10.23552 -7.95785 -7.95780 -7.95756 Beta occ. eigenvalues -- -7.95751 -7.95711 -7.95706 -5.92050 -5.92045 Beta occ. eigenvalues -- -5.92019 -5.92015 -5.91976 -5.91972 -5.91779 Beta occ. eigenvalues -- -5.91778 -5.91747 -5.91745 -5.91695 -5.91694 Beta occ. eigenvalues -- -5.91473 -5.91471 -5.91435 -5.91433 -5.91399 Beta occ. eigenvalues -- -5.91397 -2.91112 -1.87552 -1.85659 -1.83902 Beta occ. eigenvalues -- -0.85410 -0.84886 -0.84849 -0.76511 -0.75381 Beta occ. eigenvalues -- -0.75345 -0.69049 -0.66320 -0.66276 -0.56882 Beta occ. eigenvalues -- -0.54316 -0.54285 -0.50271 -0.49911 -0.49874 Beta occ. eigenvalues -- -0.47338 -0.40802 -0.40781 -0.40422 -0.37273 Beta occ. eigenvalues -- -0.37263 -0.37136 -0.37106 -0.35873 -0.32835 Beta occ. eigenvalues -- -0.30308 -0.30282 -0.30020 -0.29869 -0.27653 Beta occ. eigenvalues -- -0.27436 -0.27346 -0.25704 -0.24410 -0.23683 Beta occ. eigenvalues -- -0.22397 Beta virt. eigenvalues -- -0.13750 -0.10683 -0.10416 -0.05066 -0.04760 Beta virt. eigenvalues -- -0.01774 -0.01731 -0.00968 0.01247 0.02022 Beta virt. eigenvalues -- 0.02037 0.02412 0.02654 0.04301 0.04400 Beta virt. eigenvalues -- 0.04410 0.05829 0.06272 0.06284 0.07154 Beta virt. eigenvalues -- 0.08816 0.08847 0.08922 0.09083 0.09098 Beta virt. eigenvalues -- 0.09816 0.09998 0.10026 0.10658 0.12346 Beta virt. eigenvalues -- 0.12737 0.12746 0.12957 0.12978 0.13594 Beta virt. eigenvalues -- 0.13705 0.14960 0.14966 0.17902 0.17924 Beta virt. eigenvalues -- 0.18560 0.18719 0.18741 0.18907 0.18925 Beta virt. eigenvalues -- 0.21709 0.22688 0.24528 0.24546 0.24820 Beta virt. eigenvalues -- 0.25006 0.25108 0.30409 0.31073 0.31129 Beta virt. eigenvalues -- 0.31832 0.31866 0.34745 0.34752 0.36366 Beta virt. eigenvalues -- 0.38541 0.42567 0.42605 0.45121 0.47185 Beta virt. eigenvalues -- 0.47212 0.48246 0.48260 0.50091 0.52259 Beta virt. eigenvalues -- 0.52298 0.52639 0.52894 0.54191 0.54201 Beta virt. eigenvalues -- 0.55740 0.55757 0.56693 0.56752 0.56755 Beta virt. eigenvalues -- 0.57885 0.59151 0.61604 0.61651 0.63979 Beta virt. eigenvalues -- 0.64664 0.66076 0.66081 0.67031 0.67048 Beta virt. eigenvalues -- 0.68664 0.69416 0.69452 0.70765 0.70794 Beta virt. eigenvalues -- 0.71127 0.75794 0.76903 0.77914 0.78073 Beta virt. eigenvalues -- 0.79779 0.79791 0.82055 0.83665 0.85590 Beta virt. eigenvalues -- 0.85612 0.85793 0.86933 0.87003 0.87783 Beta virt. eigenvalues -- 0.87800 0.87917 0.89528 0.89558 0.91643 Beta virt. eigenvalues -- 0.91681 0.93402 0.94178 0.94202 0.97463 Beta virt. eigenvalues -- 0.97579 0.97589 0.97930 0.98011 1.01396 Beta virt. eigenvalues -- 1.02594 1.02654 1.07883 1.08059 1.08076 Beta virt. eigenvalues -- 1.09058 1.09658 1.09682 1.11249 1.11283 Beta virt. eigenvalues -- 1.11325 1.11361 1.12434 1.15634 1.19942 Beta virt. eigenvalues -- 1.20735 1.20745 1.33141 1.37930 1.37960 Beta virt. eigenvalues -- 1.38013 1.42018 1.45621 1.45655 1.48377 Beta virt. eigenvalues -- 1.48436 1.50629 1.50699 1.64730 1.64775 Beta virt. eigenvalues -- 1.65404 1.70119 1.70470 1.82916 1.88971 Beta virt. eigenvalues -- 1.89000 1.89079 1.91549 1.92082 1.92127 Beta virt. eigenvalues -- 2.03297 2.05549 2.05591 2.06071 2.09693 Beta virt. eigenvalues -- 2.09736 2.29708 2.29743 2.29974 2.30569 Beta virt. eigenvalues -- 2.31279 2.33399 2.35639 2.35678 2.38806 Beta virt. eigenvalues -- 2.40439 2.40682 2.43343 2.43359 2.63509 Beta virt. eigenvalues -- 2.63900 2.63935 2.68122 2.68986 2.69023 Beta virt. eigenvalues -- 2.83163 4.83603 4.84256 4.86018 4.94520 Beta virt. eigenvalues -- 4.94851 6.98485 6.99562 7.08198 21.87640 Beta virt. eigenvalues -- 29.34398 29.35138 29.43119 127.04536 682.74806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 34.407989 -1.744219 -1.738362 -1.740440 0.054451 0.054536 2 S -1.744219 16.383935 0.184650 0.184899 0.362330 -0.015381 3 S -1.738362 0.184650 16.378737 0.185465 -0.015383 -0.015573 4 S -1.740440 0.184899 0.185465 16.382514 -0.015289 0.362870 5 C 0.054451 0.362330 -0.015383 -0.015289 5.166146 0.000003 6 C 0.054536 -0.015381 -0.015573 0.362870 0.000003 5.166185 7 C 0.054320 -0.015357 0.363376 -0.015614 0.000003 0.000003 8 C 0.054750 -0.094827 -0.011523 -0.011472 0.522498 0.000010 9 S -1.743744 0.452478 0.125390 0.123795 -0.094892 -0.011431 10 S -1.740701 0.126959 0.126719 0.450984 -0.011563 -0.094651 11 C 0.054258 -0.011507 -0.011593 -0.094691 0.000010 0.521731 12 C 0.054277 -0.011459 -0.094541 -0.011567 0.000010 0.000010 13 S -1.738291 0.126046 0.450062 0.126447 -0.011571 -0.011555 14 H 0.017006 0.000711 -0.062863 0.000750 -0.000000 -0.000000 15 H 0.017009 0.000924 0.007663 0.000939 -0.000000 -0.000000 16 H 0.017033 0.000920 0.000941 0.007699 -0.000000 -0.036583 17 H 0.016986 0.000693 0.000754 -0.062806 -0.000000 0.346841 18 H 0.016989 0.007690 0.000920 0.000912 -0.036517 -0.000000 19 H 0.017045 -0.062823 0.000700 0.000676 0.347023 -0.000000 7 8 9 10 11 12 1 Cr 0.054320 0.054750 -1.743744 -1.740701 0.054258 0.054277 2 S -0.015357 -0.094827 0.452478 0.126959 -0.011507 -0.011459 3 S 0.363376 -0.011523 0.125390 0.126719 -0.011593 -0.094541 4 S -0.015614 -0.011472 0.123795 0.450984 -0.094691 -0.011567 5 C 0.000003 0.522498 -0.094892 -0.011563 0.000010 0.000010 6 C 0.000003 0.000010 -0.011431 -0.094651 0.521731 0.000010 7 C 5.166263 0.000010 -0.011493 -0.011523 0.000010 0.521318 8 C 0.000010 5.166047 0.362065 -0.015399 0.000003 0.000003 9 S -0.011493 0.362065 16.387151 0.184959 -0.015285 -0.015463 10 S -0.011523 -0.015399 0.184959 16.379542 0.363109 -0.015487 11 C 0.000010 0.000003 -0.015285 0.363109 5.166236 0.000003 12 C 0.521318 0.000003 -0.015463 -0.015487 0.000003 5.166258 13 S -0.094547 -0.015435 0.185176 0.184855 -0.015514 0.363407 14 H 0.346746 -0.000000 0.000924 0.000937 -0.000000 -0.036610 15 H -0.036610 -0.000000 0.000707 0.000751 -0.000000 0.346745 16 H -0.000000 -0.000000 0.000678 -0.062870 0.346836 -0.000000 17 H -0.000000 -0.000000 0.000913 0.007665 -0.036576 -0.000000 18 H -0.000000 0.347028 -0.062746 0.000692 -0.000000 -0.000000 19 H -0.000000 -0.036521 0.007733 0.000920 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.738291 0.017006 0.017009 0.017033 0.016986 0.016989 2 S 0.126046 0.000711 0.000924 0.000920 0.000693 0.007690 3 S 0.450062 -0.062863 0.007663 0.000941 0.000754 0.000920 4 S 0.126447 0.000750 0.000939 0.007699 -0.062806 0.000912 5 C -0.011571 -0.000000 -0.000000 -0.000000 -0.000000 -0.036517 6 C -0.011555 -0.000000 -0.000000 -0.036583 0.346841 -0.000000 7 C -0.094547 0.346746 -0.036610 -0.000000 -0.000000 -0.000000 8 C -0.015435 -0.000000 -0.000000 -0.000000 -0.000000 0.347028 9 S 0.185176 0.000924 0.000707 0.000678 0.000913 -0.062746 10 S 0.184855 0.000937 0.000751 -0.062870 0.007665 0.000692 11 C -0.015514 -0.000000 -0.000000 0.346836 -0.036576 -0.000000 12 C 0.363407 -0.036610 0.346745 -0.000000 -0.000000 -0.000000 13 S 16.378352 0.007661 -0.062868 0.000745 0.000935 0.000712 14 H 0.007661 0.518929 -0.002591 0.000000 -0.000000 0.000000 15 H -0.062868 -0.002591 0.518930 -0.000000 0.000000 -0.000000 16 H 0.000745 0.000000 -0.000000 0.518890 -0.002614 -0.000000 17 H 0.000935 -0.000000 0.000000 -0.002614 0.518882 0.000000 18 H 0.000712 0.000000 -0.000000 -0.000000 0.000000 0.518767 19 H 0.000927 -0.000000 0.000000 0.000000 -0.000000 -0.002658 19 1 Cr 0.017045 2 S -0.062823 3 S 0.000700 4 S 0.000676 5 C 0.347023 6 C -0.000000 7 C -0.000000 8 C -0.036521 9 S 0.007733 10 S 0.000920 11 C -0.000000 12 C -0.000000 13 S 0.000927 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002658 19 H 0.518769 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -0.000009 -0.018338 0.100568 -0.082241 -0.002249 -0.010018 2 S -0.018338 0.007831 -0.029742 0.036391 0.001467 0.000207 3 S 0.100568 -0.029742 -0.044164 -0.006610 0.002892 0.003457 4 S -0.082241 0.036391 -0.006610 0.036065 -0.002067 0.006459 5 C -0.002249 0.001467 0.002892 -0.002067 -0.001801 0.000002 6 C -0.010018 0.000207 0.003457 0.006459 0.000002 -0.008365 7 C 0.012230 -0.001368 -0.007862 -0.003116 -0.000002 -0.000000 8 C -0.002245 0.000633 0.001547 -0.001042 -0.000197 0.000001 9 S -0.018166 0.004190 -0.014911 0.018165 0.000625 0.000271 10 S -0.081810 0.018230 -0.003375 0.018823 -0.001047 0.002807 11 C -0.010037 0.000270 0.001969 0.002793 0.000001 -0.000829 12 C 0.012221 -0.000911 -0.003412 -0.001827 -0.000001 -0.000000 13 S 0.100873 -0.014925 -0.023105 -0.003345 0.001546 0.001971 14 H -0.004904 0.000479 0.003207 0.000497 -0.000000 -0.000000 15 H -0.004901 0.000232 0.001571 0.000240 -0.000000 -0.000000 16 H 0.004012 -0.000186 -0.000201 -0.001285 0.000000 -0.000019 17 H 0.004010 -0.000383 -0.000416 -0.002621 0.000000 0.001473 18 H 0.000895 -0.000286 -0.000055 -0.000031 -0.000004 0.000000 19 H 0.000899 -0.000587 -0.000115 -0.000064 0.000330 0.000000 7 8 9 10 11 12 1 Cr 0.012230 -0.002245 -0.018166 -0.081810 -0.010037 0.012221 2 S -0.001368 0.000633 0.004190 0.018230 0.000270 -0.000911 3 S -0.007862 0.001547 -0.014911 -0.003375 0.001969 -0.003412 4 S -0.003116 -0.001042 0.018165 0.018823 0.002793 -0.001827 5 C -0.000002 -0.000197 0.000625 -0.001047 0.000001 -0.000001 6 C -0.000000 0.000001 0.000271 0.002807 -0.000829 -0.000000 7 C 0.010106 -0.000001 -0.000908 -0.001825 -0.000000 0.000988 8 C -0.000001 -0.001965 0.001463 -0.002072 0.000002 -0.000002 9 S -0.000908 0.001463 0.007997 0.036280 0.000214 -0.001361 10 S -0.001825 -0.002072 0.036280 0.035719 0.006487 -0.003113 11 C -0.000000 0.000002 0.000214 0.006487 -0.008255 -0.000000 12 C 0.000988 -0.000002 -0.001361 -0.003113 -0.000000 0.010105 13 S -0.003406 0.002891 -0.029768 -0.006764 0.003459 -0.007853 14 H -0.001802 -0.000000 0.000232 0.000241 -0.000000 0.000024 15 H 0.000025 -0.000000 0.000479 0.000497 -0.000000 -0.001801 16 H 0.000000 0.000000 -0.000382 -0.002624 0.001473 0.000000 17 H 0.000000 0.000000 -0.000185 -0.001286 -0.000019 0.000000 18 H 0.000000 0.000329 -0.000585 -0.000064 0.000000 0.000000 19 H 0.000000 -0.000004 -0.000288 -0.000032 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.100873 -0.004904 -0.004901 0.004012 0.004010 0.000895 2 S -0.014925 0.000479 0.000232 -0.000186 -0.000383 -0.000286 3 S -0.023105 0.003207 0.001571 -0.000201 -0.000416 -0.000055 4 S -0.003345 0.000497 0.000240 -0.001285 -0.002621 -0.000031 5 C 0.001546 -0.000000 -0.000000 0.000000 0.000000 -0.000004 6 C 0.001971 -0.000000 -0.000000 -0.000019 0.001473 0.000000 7 C -0.003406 -0.001802 0.000025 0.000000 0.000000 0.000000 8 C 0.002891 -0.000000 -0.000000 0.000000 0.000000 0.000329 9 S -0.029768 0.000232 0.000479 -0.000382 -0.000185 -0.000585 10 S -0.006764 0.000241 0.000497 -0.002624 -0.001286 -0.000064 11 C 0.003459 -0.000000 -0.000000 0.001473 -0.000019 0.000000 12 C -0.007853 0.000024 -0.001801 0.000000 0.000000 0.000000 13 S -0.044317 0.001573 0.003205 -0.000416 -0.000201 -0.000115 14 H 0.001573 0.000988 0.000077 0.000000 0.000000 0.000000 15 H 0.003205 0.000077 0.000986 0.000000 0.000000 0.000000 16 H -0.000416 0.000000 0.000000 -0.000811 -0.000063 -0.000000 17 H -0.000201 0.000000 0.000000 -0.000063 -0.000805 -0.000000 18 H -0.000115 0.000000 0.000000 -0.000000 -0.000000 -0.000176 19 H -0.000055 0.000000 0.000000 -0.000000 -0.000000 -0.000014 19 1 Cr 0.000899 2 S -0.000587 3 S -0.000115 4 S -0.000064 5 C 0.000330 6 C 0.000000 7 C 0.000000 8 C -0.000004 9 S -0.000288 10 S -0.000032 11 C 0.000000 12 C 0.000000 13 S -0.000055 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000014 19 H -0.000185 Mulliken charges and spin densities: 1 2 1 Cr -0.390891 0.000790 2 S 0.123337 0.003205 3 S 0.124461 -0.018756 4 S 0.123929 0.015186 5 C -0.267260 -0.000504 6 C -0.267015 -0.002583 7 C -0.266903 0.003058 8 C -0.267238 -0.000661 9 S 0.123084 0.003361 10 S 0.124102 0.015072 11 C -0.267028 -0.002473 12 C -0.266903 0.003058 13 S 0.124457 -0.018752 14 H 0.208401 0.000611 15 H 0.208401 0.000611 16 H 0.208324 -0.000503 17 H 0.208327 -0.000497 18 H 0.208210 -0.000107 19 H 0.208207 -0.000116 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.390891 0.000790 2 S 0.123337 0.003205 3 S 0.124461 -0.018756 4 S 0.123929 0.015186 5 C -0.059053 -0.000620 6 C -0.058687 -0.003080 7 C -0.058502 0.003669 8 C -0.059028 -0.000768 9 S 0.123084 0.003361 10 S 0.124102 0.015072 11 C -0.058704 -0.002975 12 C -0.058503 0.003668 13 S 0.124457 -0.018752 Electronic spatial extent (au): = 645711.2646 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0321 Y= -0.0427 Z= 0.0152 Tot= 0.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.4046 YY= -115.8275 ZZ= -133.3759 XY= -1.7112 XZ= -8.9048 YZ= 0.5921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4648 YY= 7.0418 ZZ= -10.5066 XY= -1.7112 XZ= -8.9048 YZ= 0.5921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7228.7176 YYY= -9012.1109 ZZZ= 1798.4191 XYY= -2372.3966 XXY= -3082.0546 XXZ= 163.4136 XZZ= -2622.7873 YZZ= -3462.7007 YYZ= 531.3713 XYZ= -248.7908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294547.9022 YYYY= -472241.7691 ZZZZ= -17744.9423 XXXY= -185853.9925 XXXZ= 21112.3009 YYYX= -183443.7538 YYYZ= 40801.9614 ZZZX= 35985.7836 ZZZY= 46682.2158 XXYY= -126903.3508 XXZZ= -54460.0489 YYZZ= -92761.1777 XXYZ= 3285.3609 YYXZ= 3457.8498 ZZXY= -67898.0891 N-N= 2.022455734561D+03 E-N=-1.274285283913D+04 KE= 3.658253012241D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) -0.00006 0.00789 0.00281 0.00263 2 S(33) -0.00378 -0.64925 -0.23167 -0.21657 3 S(33) 0.02043 3.50816 1.25180 1.17020 4 S(33) -0.01671 -2.87009 -1.02412 -0.95736 5 C(13) -0.00102 -0.57068 -0.20363 -0.19036 6 C(13) -0.00458 -2.57658 -0.91939 -0.85945 7 C(13) 0.00559 3.14174 1.12105 1.04797 8 C(13) -0.00104 -0.58321 -0.20810 -0.19454 9 S(33) -0.00373 -0.64056 -0.22857 -0.21367 10 S(33) -0.01674 -2.87521 -1.02595 -0.95907 11 C(13) -0.00457 -2.56909 -0.91671 -0.85696 12 C(13) 0.00559 3.14319 1.12157 1.04846 13 S(33) 0.02041 3.50518 1.25073 1.16920 14 H(1) 0.00016 0.35521 0.12675 0.11849 15 H(1) 0.00016 0.35444 0.12647 0.11823 16 H(1) -0.00013 -0.29319 -0.10462 -0.09780 17 H(1) -0.00013 -0.28891 -0.10309 -0.09637 18 H(1) -0.00003 -0.06224 -0.02221 -0.02076 19 H(1) -0.00003 -0.06830 -0.02437 -0.02278 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.802038 -0.984405 0.182367 2 Atom -0.002542 0.013390 -0.010847 3 Atom 0.025242 -0.010168 -0.015074 4 Atom 0.006384 -0.000403 -0.005981 5 Atom 0.011751 -0.010458 -0.001293 6 Atom 0.002505 -0.006730 0.004224 7 Atom 0.000455 0.004537 -0.004991 8 Atom 0.004782 -0.010595 0.005813 9 Atom -0.022138 0.013627 0.008511 10 Atom -0.016965 -0.000636 0.017601 11 Atom 0.005803 -0.006617 0.000815 12 Atom -0.004772 0.004530 0.000241 13 Atom 0.004825 -0.010147 0.005323 14 Atom -0.000012 -0.000073 0.000086 15 Atom -0.000197 -0.000073 0.000271 16 Atom 0.000507 -0.000224 -0.000283 17 Atom 0.000124 -0.000225 0.000101 18 Atom 0.000288 -0.000511 0.000224 19 Atom 0.000597 -0.000508 -0.000088 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.325519 -0.381864 0.155426 2 Atom -0.004370 0.014896 -0.037551 3 Atom -0.010803 -0.004088 -0.037711 4 Atom -0.031453 0.016304 -0.025866 5 Atom -0.009583 -0.000927 -0.004621 6 Atom 0.003131 -0.002365 -0.008081 7 Atom -0.004531 0.001973 0.000642 8 Atom -0.002331 -0.006552 0.010298 9 Atom 0.026005 -0.000964 0.027111 10 Atom 0.000067 -0.002617 0.040850 11 Atom 0.008322 0.000311 0.002624 12 Atom -0.003371 -0.002264 0.003124 13 Atom 0.022518 -0.020557 0.032072 14 Atom -0.000119 0.000250 0.000265 15 Atom -0.000282 0.000100 -0.000074 16 Atom 0.000270 -0.000104 -0.000004 17 Atom 0.000174 -0.000410 -0.000206 18 Atom -0.000174 -0.000362 0.000379 19 Atom -0.000406 -0.000116 -0.000108 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0484 31.683 11.305 10.568 0.1576 0.9846 -0.0754 1 Cr(53) Bbb 0.0005 -0.014 -0.005 -0.005 0.4302 0.0003 0.9027 Bcc 1.0480 -31.669 -11.300 -10.564 0.8889 -0.1748 -0.4235 Baa -0.0407 -1.667 -0.595 -0.556 -0.2525 0.5382 0.8041 2 S(33) Bbb -0.0034 -0.139 -0.050 -0.046 0.9318 0.3593 0.0521 Bcc 0.0441 1.806 0.644 0.602 -0.2608 0.7624 -0.5922 Baa -0.0518 -2.124 -0.758 -0.709 0.1339 0.6840 0.7170 3 S(33) Bbb 0.0208 0.853 0.304 0.285 0.6476 0.4873 -0.5858 Bcc 0.0310 1.271 0.454 0.424 0.7501 -0.5428 0.3777 Baa -0.0334 -1.369 -0.489 -0.457 0.4125 0.7722 0.4833 4 S(33) Bbb -0.0169 -0.691 -0.247 -0.231 -0.6645 -0.1078 0.7395 Bcc 0.0503 2.060 0.735 0.687 -0.6231 0.6262 -0.4687 Baa -0.0155 -2.086 -0.744 -0.696 0.3242 0.8935 0.3108 5 C(13) Bbb 0.0002 0.026 0.009 0.009 -0.1520 -0.2751 0.9493 Bcc 0.0153 2.060 0.735 0.687 0.9337 -0.3550 0.0466 Baa -0.0112 -1.506 -0.537 -0.502 -0.1256 0.8868 0.4447 6 C(13) Bbb 0.0010 0.140 0.050 0.047 0.8960 -0.0910 0.4346 Bcc 0.0102 1.367 0.488 0.456 -0.4259 -0.4530 0.7832 Baa -0.0061 -0.821 -0.293 -0.274 -0.4235 -0.2329 0.8755 7 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 0.7201 0.4999 0.4813 Bcc 0.0075 1.005 0.359 0.335 -0.5497 0.8342 -0.0440 Baa -0.0156 -2.092 -0.746 -0.698 -0.0401 0.8955 -0.4432 8 C(13) Bbb 0.0003 0.036 0.013 0.012 0.8347 0.2738 0.4778 Bcc 0.0153 2.056 0.734 0.686 -0.5492 0.3508 0.7585 Baa -0.0403 -1.652 -0.589 -0.551 0.7842 -0.5357 0.3131 9 S(33) Bbb -0.0037 -0.152 -0.054 -0.051 -0.5475 -0.3600 0.7554 Bcc 0.0440 1.804 0.644 0.602 0.2920 0.7638 0.5756 Baa -0.0335 -1.375 -0.491 -0.459 -0.1016 0.7748 -0.6240 10 S(33) Bbb -0.0169 -0.691 -0.247 -0.230 0.9944 0.0978 -0.0405 Bcc 0.0504 2.066 0.737 0.689 -0.0297 0.6246 0.7804 Baa -0.0112 -1.503 -0.536 -0.501 -0.4296 0.8845 -0.1821 11 C(13) Bbb 0.0010 0.133 0.048 0.044 -0.2220 0.0920 0.9707 Bcc 0.0102 1.370 0.489 0.457 0.8753 0.4574 0.1568 Baa -0.0061 -0.823 -0.294 -0.275 0.9466 0.2344 0.2213 12 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 -0.0775 -0.5008 0.8621 Bcc 0.0075 1.007 0.359 0.336 -0.3129 0.8332 0.4559 Baa -0.0518 -2.122 -0.757 -0.708 -0.4737 0.6839 -0.5548 13 S(33) Bbb 0.0208 0.852 0.304 0.284 0.8625 0.4876 -0.1354 Bcc 0.0310 1.270 0.453 0.424 -0.1779 0.5427 0.8209 Baa -0.0004 -0.227 -0.081 -0.076 0.5304 0.6177 -0.5807 14 H(1) Bbb 0.0001 0.041 0.015 0.014 0.7269 -0.6838 -0.0633 Bcc 0.0003 0.185 0.066 0.062 0.4361 0.3885 0.8117 Baa -0.0004 -0.227 -0.081 -0.076 0.7847 0.6180 -0.0471 15 H(1) Bbb 0.0001 0.042 0.015 0.014 -0.5065 0.6833 0.5259 Bcc 0.0003 0.185 0.066 0.062 0.3572 -0.3888 0.8493 Baa -0.0003 -0.178 -0.064 -0.059 -0.3132 0.7490 -0.5838 16 H(1) Bbb -0.0003 -0.146 -0.052 -0.049 -0.0961 0.5866 0.8042 Bcc 0.0006 0.324 0.116 0.108 0.9448 0.3080 -0.1117 Baa -0.0003 -0.177 -0.063 -0.059 0.2492 0.7605 0.5996 17 H(1) Bbb -0.0003 -0.148 -0.053 -0.049 0.6932 -0.5724 0.4379 Bcc 0.0006 0.325 0.116 0.108 0.6763 0.3065 -0.6699 Baa -0.0007 -0.359 -0.128 -0.120 0.0234 0.9239 -0.3818 18 H(1) Bbb -0.0001 -0.036 -0.013 -0.012 0.7478 0.2373 0.6201 Bcc 0.0007 0.395 0.141 0.132 -0.6635 0.3001 0.6854 Baa -0.0007 -0.360 -0.128 -0.120 0.3151 0.9204 0.2314 19 H(1) Bbb -0.0001 -0.033 -0.012 -0.011 0.0170 -0.2493 0.9683 Bcc 0.0007 0.393 0.140 0.131 0.9489 -0.3012 -0.0942 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 13:38:55 2017, MaxMem= 16106127360 cpu: 9.8 elap: 0.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 13:38:56 2017, MaxMem= 16106127360 cpu: 6.8 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 13:38:56 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 13:39:27 2017, MaxMem= 16106127360 cpu: 494.9 elap: 31.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-1.26368333D-02-1.68065917D-02 5.97945587D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000536275 -0.000691623 0.000278186 2 16 -0.000467060 0.000298392 -0.001695717 3 16 -0.000084161 -0.000809728 -0.000661778 4 16 -0.000788841 0.000595654 -0.000724480 5 6 0.000850747 0.000183188 0.001008651 6 6 0.000091402 0.000128883 0.000706481 7 6 0.000129123 -0.000156632 0.000301858 8 6 -0.000238923 0.000196990 -0.001298553 9 16 0.000981558 0.000293182 0.001406599 10 16 0.000065771 0.000586437 0.001098359 11 6 -0.000492320 0.000122574 -0.000518738 12 6 -0.000128716 -0.000158088 -0.000303270 13 16 0.000449489 -0.000801470 0.000483014 14 1 0.000087274 -0.000002655 -0.000049256 15 1 0.000069808 -0.000001678 -0.000025472 16 1 0.000091304 0.000104812 -0.000013482 17 1 0.000064291 0.000099975 -0.000062598 18 1 -0.000044571 0.000002695 0.000091256 19 1 -0.000099899 0.000009093 -0.000021061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695717 RMS 0.000549897 Leave Link 716 at Wed Nov 1 13:39:27 2017, MaxMem= 16106127360 cpu: 1.0 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 0.001290245 RMS 0.000352477 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 = .35248D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01762 0.01762 0.01762 0.02037 0.02037 Eigenvalues --- 0.02037 0.02080 0.02080 0.02080 0.02222 Eigenvalues --- 0.02222 0.02222 0.05653 0.06671 0.06671 Eigenvalues --- 0.08303 0.09522 0.09523 0.10991 0.10992 Eigenvalues --- 0.10992 0.11007 0.13718 0.13719 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16516 0.16516 0.22349 0.22349 0.22349 Eigenvalues --- 0.22847 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35075 0.35163 0.35166 0.35247 Eigenvalues --- 0.35251 0.35252 0.35450 0.46995 0.46998 Eigenvalues --- 0.47617 RFO step: Lambda=-1.17244015D-04 EMin= 1.76196953D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00881553 RMS(Int)= 0.00001890 Iteration 2 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 ITry= 1 IFail=0 DXMaxC= 3.72D-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 4.39085 0.00129 0.00000 0.01136 0.01136 4.40220 R2 4.39118 0.00106 0.00000 0.00991 0.00991 4.40109 R3 4.39153 0.00111 0.00000 0.01018 0.01018 4.40170 R4 4.39172 0.00125 0.00000 0.01100 0.01100 4.40272 R5 4.39103 0.00113 0.00000 0.01035 0.01035 4.40138 R6 4.39125 0.00105 0.00000 0.00983 0.00983 4.40108 R7 3.21025 0.00059 0.00000 0.00188 0.00188 3.21213 R8 3.21028 0.00020 0.00000 0.00065 0.00065 3.21093 R9 3.21018 0.00035 0.00000 0.00113 0.00113 3.21130 R10 2.60424 -0.00060 0.00000 -0.00083 -0.00083 2.60341 R11 2.05553 -0.00002 0.00000 -0.00007 -0.00007 2.05547 R12 2.60424 -0.00034 0.00000 -0.00049 -0.00049 2.60375 R13 2.05554 -0.00001 0.00000 -0.00001 -0.00001 2.05552 R14 2.60418 -0.00019 0.00000 -0.00026 -0.00026 2.60392 R15 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R16 3.21015 0.00059 0.00000 0.00191 0.00191 3.21206 R17 2.05554 -0.00002 0.00000 -0.00007 -0.00007 2.05547 R18 3.21023 0.00036 0.00000 0.00113 0.00113 3.21135 R19 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 R20 3.21028 0.00021 0.00000 0.00065 0.00065 3.21093 R21 2.05554 0.00001 0.00000 0.00001 0.00001 2.05555 A1 1.40350 -0.00005 0.00000 0.00019 0.00020 1.40369 A2 1.40319 -0.00035 0.00000 -0.00160 -0.00161 1.40158 A3 1.45976 0.00017 0.00000 0.00034 0.00034 1.46009 A4 2.37678 -0.00045 0.00000 -0.00296 -0.00296 2.37382 A5 2.37844 -0.00013 0.00000 -0.00101 -0.00101 2.37743 A6 1.40274 0.00056 0.00000 0.00393 0.00393 1.40667 A7 2.37733 -0.00013 0.00000 -0.00108 -0.00107 2.37625 A8 2.37855 0.00051 0.00000 0.00289 0.00289 2.38144 A9 1.45975 -0.00026 0.00000 -0.00229 -0.00229 1.45746 A10 2.37907 -0.00046 0.00000 -0.00309 -0.00309 2.37599 A11 1.45976 -0.00012 0.00000 -0.00138 -0.00138 1.45838 A12 2.37731 0.00051 0.00000 0.00284 0.00285 2.38016 A13 1.40307 -0.00035 0.00000 -0.00159 -0.00159 1.40148 A14 1.40271 -0.00004 0.00000 0.00031 0.00032 1.40303 A15 1.40353 0.00055 0.00000 0.00379 0.00379 1.40732 A16 1.88072 -0.00049 0.00000 -0.00291 -0.00291 1.87782 A17 1.88066 0.00004 0.00000 0.00018 0.00019 1.88084 A18 1.88056 -0.00014 0.00000 -0.00083 -0.00083 1.87974 A19 2.10188 0.00041 0.00000 0.00270 0.00270 2.10458 A20 2.05888 -0.00029 0.00000 -0.00191 -0.00191 2.05696 A21 2.12243 -0.00011 0.00000 -0.00079 -0.00079 2.12164 A22 2.10189 0.00020 0.00000 0.00154 0.00153 2.10343 A23 2.05890 -0.00014 0.00000 -0.00100 -0.00100 2.05790 A24 2.12239 -0.00006 0.00000 -0.00053 -0.00054 2.12186 A25 2.10187 0.00009 0.00000 0.00095 0.00095 2.10281 A26 2.05885 -0.00005 0.00000 -0.00050 -0.00050 2.05834 A27 2.12247 -0.00004 0.00000 -0.00045 -0.00045 2.12203 A28 2.10190 0.00040 0.00000 0.00269 0.00269 2.10459 A29 2.12238 -0.00011 0.00000 -0.00078 -0.00078 2.12161 A30 2.05890 -0.00029 0.00000 -0.00191 -0.00192 2.05699 A31 1.88052 -0.00048 0.00000 -0.00282 -0.00282 1.87770 A32 1.88068 -0.00014 0.00000 -0.00087 -0.00087 1.87980 A33 2.10189 0.00020 0.00000 0.00154 0.00154 2.10343 A34 2.12241 -0.00006 0.00000 -0.00054 -0.00054 2.12187 A35 2.05889 -0.00014 0.00000 -0.00100 -0.00101 2.05788 A36 2.10187 0.00009 0.00000 0.00096 0.00095 2.10282 A37 2.12246 -0.00004 0.00000 -0.00045 -0.00045 2.12202 A38 2.05885 -0.00005 0.00000 -0.00051 -0.00051 2.05834 A39 1.88064 0.00004 0.00000 0.00020 0.00020 1.88084 D1 -2.42751 0.00025 0.00000 0.00023 0.00023 -2.42728 D2 2.42885 -0.00038 0.00000 -0.00400 -0.00400 2.42485 D3 -0.00033 0.00006 0.00000 -0.00113 -0.00113 -0.00146 D4 1.20350 -0.00004 0.00000 -0.00164 -0.00164 1.20186 D5 -1.20274 -0.00014 0.00000 -0.00253 -0.00253 -1.20527 D6 2.42832 0.00009 0.00000 -0.00271 -0.00271 2.42561 D7 -2.42751 -0.00034 0.00000 -0.00496 -0.00496 -2.43247 D8 1.20292 -0.00019 0.00000 -0.00405 -0.00405 1.19887 D9 -1.20368 -0.00015 0.00000 -0.00410 -0.00410 -1.20777 D10 -0.00007 0.00011 0.00000 -0.00244 -0.00244 -0.00251 D11 -2.42657 0.00015 0.00000 0.00567 0.00567 -2.42090 D12 2.42890 0.00023 0.00000 0.00581 0.00582 2.43472 D13 -1.20251 0.00026 0.00000 0.00603 0.00603 -1.19647 D14 0.00012 -0.00017 0.00000 0.00360 0.00360 0.00373 D15 1.20439 0.00027 0.00000 0.00635 0.00634 1.21073 D16 0.00024 -0.00006 0.00000 0.00112 0.00112 0.00137 D17 1.20444 0.00013 0.00000 0.00237 0.00237 1.20681 D18 -1.20258 0.00004 0.00000 0.00159 0.00159 -1.20099 D19 -2.42650 0.00037 0.00000 0.00386 0.00386 -2.42264 D20 2.42891 -0.00025 0.00000 -0.00021 -0.00021 2.42871 D21 1.20381 -0.00026 0.00000 -0.00613 -0.00613 1.19768 D22 -1.20261 -0.00028 0.00000 -0.00654 -0.00653 -1.20914 D23 -0.00021 0.00017 0.00000 -0.00361 -0.00361 -0.00382 D24 2.42901 -0.00016 0.00000 -0.00582 -0.00582 2.42320 D25 -2.42736 -0.00023 0.00000 -0.00582 -0.00583 -2.43319 D26 -1.20354 0.00020 0.00000 0.00424 0.00423 -1.19930 D27 0.00007 -0.00011 0.00000 0.00240 0.00240 0.00247 D28 1.20311 0.00017 0.00000 0.00429 0.00429 1.20740 D29 -2.42740 -0.00009 0.00000 0.00278 0.00278 -2.42461 D30 2.42856 0.00034 0.00000 0.00501 0.00501 2.43358 D31 0.00039 -0.00005 0.00000 0.00099 0.00099 0.00139 D32 -3.14139 0.00001 0.00000 0.00256 0.00256 -3.13883 D33 0.00005 -0.00009 0.00000 0.00216 0.00217 0.00222 D34 3.14136 0.00003 0.00000 0.00519 0.00519 -3.13664 D35 0.00001 0.00015 0.00000 -0.00311 -0.00311 -0.00310 D36 -3.14159 -0.00004 0.00000 -0.00739 -0.00739 3.13420 D37 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D38 3.14135 0.00007 0.00000 0.00151 0.00151 -3.14032 D39 3.14159 -0.00007 0.00000 -0.00165 -0.00165 3.13993 D40 -0.00004 -0.00000 0.00000 -0.00012 -0.00012 -0.00016 D41 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D42 3.14152 -0.00019 0.00000 -0.00456 -0.00456 3.13697 D43 3.14139 0.00019 0.00000 0.00443 0.00443 -3.13737 D44 -0.00007 -0.00000 0.00000 -0.00011 -0.00011 -0.00018 D45 0.00002 -0.00000 0.00000 -0.00010 -0.00010 -0.00008 D46 -3.14132 0.00012 0.00000 0.00266 0.00266 -3.13867 D47 -3.14129 -0.00013 0.00000 -0.00324 -0.00323 3.13867 D48 0.00056 -0.00001 0.00000 -0.00048 -0.00048 0.00009 D49 -0.00010 0.00005 0.00000 -0.00096 -0.00096 -0.00106 D50 3.14153 -0.00001 0.00000 -0.00244 -0.00244 3.13909 D51 0.00029 -0.00015 0.00000 0.00313 0.00313 0.00342 D52 -3.14143 0.00004 0.00000 0.00751 0.00751 -3.13392 D53 -0.00007 0.00010 0.00000 -0.00202 -0.00202 -0.00209 D54 3.14127 -0.00002 0.00000 -0.00468 -0.00468 3.13659 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.037235 0.001800 NO RMS Displacement 0.008814 0.001200 NO Predicted change in Energy=-5.870674D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 13:39:27 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.285800 26.023845 -4.494534 2 16 0 20.971906 26.894469 -6.543448 3 16 0 19.621112 24.286418 -5.895808 4 16 0 18.261499 26.895731 -5.247906 5 6 0 22.486711 27.628841 -6.308213 6 6 0 17.494230 27.637407 -3.925407 7 6 0 19.998668 22.822122 -5.120953 8 6 0 23.080775 27.627715 -5.065215 9 16 0 22.311711 26.892237 -3.739784 10 16 0 19.599854 26.898020 -2.447571 11 6 0 18.088429 27.638552 -2.682274 12 6 0 20.592026 22.822108 -3.877317 13 16 0 20.956904 24.286383 -3.096369 14 1 0 19.759775 21.895522 -5.638199 15 1 0 20.843838 21.895493 -3.366263 16 1 0 17.614733 28.111760 -1.825037 17 1 0 16.529228 28.109527 -4.095830 18 1 0 24.048961 28.093849 -4.896558 19 1 0 22.963836 28.096024 -7.166815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.329545 0.000000 3 S 2.328955 3.007658 0.000000 4 S 2.329281 3.004120 3.012779 0.000000 5 C 3.272530 1.699785 4.421936 4.417478 0.000000 6 C 3.274195 4.415917 4.431166 1.699349 5.531970 7 C 3.275038 4.422069 1.699150 4.430369 5.541163 8 C 3.272608 2.677714 4.880924 4.877971 1.377664 9 S 2.329822 3.107348 4.321811 4.321882 2.677692 10 S 2.329111 4.319577 4.325650 3.103719 4.875715 11 C 3.274142 4.876143 4.890063 2.676604 5.700212 12 C 3.275034 4.882283 2.676039 4.889200 5.709970 13 S 2.328953 4.322580 3.101806 4.324699 4.881421 14 H 4.315984 5.222854 2.408728 5.234429 6.384046 15 H 4.315980 5.924581 3.689197 5.933922 6.650216 16 H 4.315114 5.917417 5.935484 3.689589 6.638391 17 H 4.315191 5.215802 5.236013 2.408598 6.373170 18 H 4.313690 3.690397 5.924600 5.920612 2.156300 19 H 4.313570 2.408341 5.225166 5.218705 1.087707 6 7 8 9 10 6 C 0.000000 7 C 5.557743 0.000000 8 C 5.701644 5.709310 0.000000 9 S 4.878305 4.880946 1.699751 0.000000 10 S 2.676629 4.890702 4.416031 3.004001 0.000000 11 C 1.377844 5.726620 5.531912 4.417175 1.699376 12 C 5.725884 1.377935 5.540653 4.420654 4.431888 13 S 4.889456 2.676046 4.421729 3.006653 3.013830 14 H 6.405902 1.087750 6.649466 5.923134 5.935542 15 H 6.670988 2.156824 6.383470 5.221266 5.236102 16 H 2.156639 6.672817 6.372650 5.216809 2.408613 17 H 1.087736 6.406602 6.640378 5.919939 3.689613 18 H 6.641986 6.651792 1.087709 2.408326 5.217481 19 H 6.374451 6.386847 2.156319 3.690380 5.918010 11 12 13 14 15 11 C 0.000000 12 C 5.558260 0.000000 13 S 4.431328 1.699151 0.000000 14 H 6.671828 2.156829 3.689205 0.000000 15 H 6.406469 1.087750 2.408730 2.517317 0.000000 16 H 1.087736 6.407538 5.236402 7.601515 7.172480 17 H 2.156633 6.671647 5.934616 7.171415 7.600154 18 H 6.374818 6.385962 5.224778 7.574062 7.143825 19 H 6.640029 6.652854 5.925342 7.144851 7.575300 16 17 18 19 16 H 0.000000 17 H 2.516909 0.000000 18 H 7.129787 7.562262 0.000000 19 H 7.559612 7.129888 2.516261 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4169548 0.4146044 0.3560982 Leave Link 202 at Wed Nov 1 13:39:27 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.1 (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 2018.8916324702 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 13:39:27 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 4.62D-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 13:39:28 2017, MaxMem= 16106127360 cpu: 11.3 elap: 0.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 13:39:28 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: "uopt.chk" B after Tr= -0.003927 -0.005213 0.001814 Rot= 1.000000 -0.000001 -0.000000 -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 = 0.1887 S= 0.1624 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= -3665.90490558392 Leave Link 401 at Wed Nov 1 13:39:32 2017, MaxMem= 16106127360 cpu: 55.1 elap: 3.5 (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= -3665.90932159775 DIIS: error= 8.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90932159775 IErMin= 1 ErrMin= 8.25D-04 ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 4.22D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=8.08D-04 MaxDP=1.90D-01 OVMax= 4.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.12D-04 CP: 9.86D-01 E= -3665.90943709150 Delta-E= -0.000115493757 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90943709150 IErMin= 2 ErrMin= 5.43D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-05 BMatP= 4.22D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: 0.167D+00 0.833D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=8.97D-02 DE=-1.15D-04 OVMax= 8.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 9.80D-01 1.45D+00 E= -3665.90876090658 Delta-E= 0.000676184928 Rises=F Damp=F DIIS: error= 4.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90943709150 IErMin= 2 ErrMin= 5.43D-04 ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-03 BMatP= 8.69D-05 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: 0.395D-01 0.855D+00 0.106D+00 Coeff-En: 0.000D+00 0.913D+00 0.868D-01 Coeff: 0.537D-02 0.905D+00 0.894D-01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=4.59D-02 DE= 6.76D-04 OVMax= 4.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 9.83D-01 1.22D+00 5.22D-01 E= -3665.90938572244 Delta-E= -0.000624815862 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90943709150 IErMin= 2 ErrMin= 5.43D-04 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 8.69D-05 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.143D-01 0.565D+00-0.854D-01 0.534D+00 Coeff-En: 0.000D+00 0.685D+00 0.000D+00 0.315D+00 Coeff: -0.320D-02 0.659D+00-0.191D-01 0.364D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=1.33D-02 DE=-6.25D-04 OVMax= 2.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.84D-01 1.16D+00 2.69D-01 9.50D-01 E= -3665.90945988091 Delta-E= -0.000074158471 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90945988091 IErMin= 5 ErrMin= 6.68D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 8.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.241D+00 0.166D-01 0.655D-01 0.688D+00 Coeff: -0.111D-01 0.241D+00 0.166D-01 0.655D-01 0.688D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=7.55D-03 DE=-7.42D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.83D-01 1.20D+00 2.80D-01 1.08D+00 1.44D+00 E= -3665.90946095427 Delta-E= -0.000001073362 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90946095427 IErMin= 6 ErrMin= 6.24D-05 ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.435D-01 0.337D-01-0.632D-01 0.443D+00 0.547D+00 Coeff: -0.337D-02 0.435D-01 0.337D-01-0.632D-01 0.443D+00 0.547D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=3.78D-03 DE=-1.07D-06 OVMax= 8.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.53D-06 CP: 9.83D-01 1.22D+00 3.03D-01 1.25D+00 2.06D+00 CP: 1.18D+00 E= -3665.90946183042 Delta-E= -0.000000876151 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90946183042 IErMin= 7 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.743D-01 0.305D-01-0.979D-01 0.117D+00 0.453D+00 Coeff-Com: 0.570D+00 Coeff: 0.183D-02-0.743D-01 0.305D-01-0.979D-01 0.117D+00 0.453D+00 Coeff: 0.570D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.95D-03 DE=-8.76D-07 OVMax= 1.08D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 9.83D-01 1.24D+00 3.37D-01 1.50D+00 2.64D+00 CP: 1.79D+00 1.22D+00 E= -3665.90946278257 Delta-E= -0.000000952153 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90946278257 IErMin= 8 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 7.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.486D-01-0.583D-02 0.979D-02-0.220D+00-0.357D+00 Coeff-Com: 0.417D-01 0.158D+01 Coeff: 0.316D-02-0.486D-01-0.583D-02 0.979D-02-0.220D+00-0.357D+00 Coeff: 0.417D-01 0.158D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=9.76D-03 DE=-9.52D-07 OVMax= 2.44D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 9.82D-01 1.29D+00 3.98D-01 2.05D+00 3.00D+00 CP: 3.00D+00 2.66D+00 2.29D+00 E= -3665.90946452027 Delta-E= -0.000001737694 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90946452027 IErMin= 9 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03 0.571D-01-0.316D-01 0.116D+00-0.222D+00-0.846D+00 Coeff-Com: -0.674D+00 0.923D+00 0.168D+01 Coeff: 0.500D-03 0.571D-01-0.316D-01 0.116D+00-0.222D+00-0.846D+00 Coeff: -0.674D+00 0.923D+00 0.168D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.78D-05 MaxDP=1.72D-02 DE=-1.74D-06 OVMax= 4.51D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.34D-05 CP: 9.81D-01 1.38D+00 5.09D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90946677622 Delta-E= -0.000002255948 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90946677622 IErMin=10 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.807D-01-0.237D-01 0.103D+00-0.821D-01-0.642D+00 Coeff-Com: -0.672D+00 0.123D-01 0.166D+01 0.569D+00 Coeff: -0.113D-02 0.807D-01-0.237D-01 0.103D+00-0.821D-01-0.642D+00 Coeff: -0.672D+00 0.123D-01 0.166D+01 0.569D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=1.06D-02 DE=-2.26D-06 OVMax= 2.73D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 9.80D-01 1.44D+00 5.79D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.85D+00 E= -3665.90946758255 Delta-E= -0.000000806337 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90946758255 IErMin=11 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.195D-01 0.986D-02-0.104D-01 0.107D+00 0.102D+00 Coeff-Com: -0.322D-01-0.665D+00 0.996D-01 0.451D+00 0.920D+00 Coeff: -0.112D-02 0.195D-01 0.986D-02-0.104D-01 0.107D+00 0.102D+00 Coeff: -0.322D-01-0.665D+00 0.996D-01 0.451D+00 0.920D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=8.00D-03 DE=-8.06D-07 OVMax= 2.00D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 9.80D-01 1.48D+00 6.32D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.51D+00 CP: 1.74D+00 E= -3665.90946786443 Delta-E= -0.000000281880 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90946786443 IErMin=12 ErrMin= 6.96D-06 ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-04-0.183D-01 0.135D-01-0.385D-01 0.795D-01 0.275D+00 Coeff-Com: 0.196D+00-0.300D+00-0.488D+00 0.101D-01 0.405D+00 0.865D+00 Coeff: -0.972D-04-0.183D-01 0.135D-01-0.385D-01 0.795D-01 0.275D+00 Coeff: 0.196D+00-0.300D+00-0.488D+00 0.101D-01 0.405D+00 0.865D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.79D-03 DE=-2.82D-07 OVMax= 4.16D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 9.79D-01 1.49D+00 6.44D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.67D+00 CP: 1.91D+00 1.25D+00 E= -3665.90946788823 Delta-E= -0.000000023794 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90946788823 IErMin=13 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.171D-01 0.617D-02-0.219D-01 0.251D-01 0.162D+00 Coeff-Com: 0.129D+00-0.367D-01-0.344D+00-0.100D+00 0.608D-01 0.584D+00 Coeff-Com: 0.553D+00 Coeff: 0.180D-03-0.171D-01 0.617D-02-0.219D-01 0.251D-01 0.162D+00 Coeff: 0.129D+00-0.367D-01-0.344D+00-0.100D+00 0.608D-01 0.584D+00 Coeff: 0.553D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=4.20D-04 DE=-2.38D-08 OVMax= 9.29D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 9.79D-01 1.49D+00 6.47D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.70D+00 CP: 1.94D+00 1.34D+00 1.17D+00 E= -3665.90946789113 Delta-E= -0.000000002903 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90946789113 IErMin=14 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 4.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.644D-02 0.119D-02-0.596D-02 0.240D-02 0.507D-01 Coeff-Com: 0.403D-01 0.186D-01-0.120D+00-0.543D-01-0.158D-01 0.201D+00 Coeff-Com: 0.300D+00 0.588D+00 Coeff: 0.100D-03-0.644D-02 0.119D-02-0.596D-02 0.240D-02 0.507D-01 Coeff: 0.403D-01 0.186D-01-0.120D+00-0.543D-01-0.158D-01 0.201D+00 Coeff: 0.300D+00 0.588D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=1.80D-04 DE=-2.90D-09 OVMax= 3.87D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 9.79D-01 1.49D+00 6.48D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.72D+00 CP: 1.96D+00 1.36D+00 1.24D+00 8.98D-01 E= -3665.90946789150 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90946789150 IErMin=15 ErrMin= 8.63D-07 ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 7.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04 0.174D-02-0.181D-02 0.457D-02-0.966D-02-0.250D-01 Coeff-Com: -0.216D-01 0.365D-01 0.418D-01-0.798D-02-0.449D-01-0.736D-01 Coeff-Com: 0.481D-01 0.586D+00 0.466D+00 Coeff: 0.150D-04 0.174D-02-0.181D-02 0.457D-02-0.966D-02-0.250D-01 Coeff: -0.216D-01 0.365D-01 0.418D-01-0.798D-02-0.449D-01-0.736D-01 Coeff: 0.481D-01 0.586D+00 0.466D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=1.47D-04 DE=-3.73D-10 OVMax= 3.08D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 9.79D-01 1.49D+00 6.49D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.73D+00 CP: 1.97D+00 1.38D+00 1.29D+00 1.06D+00 8.56D-01 E= -3665.90946789181 Delta-E= -0.000000000311 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90946789181 IErMin=16 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.137D-02-0.508D-03 0.181D-02-0.228D-02-0.125D-01 Coeff-Com: -0.113D-01 0.586D-02 0.264D-01 0.535D-02-0.857D-02-0.466D-01 Coeff-Com: -0.311D-01 0.216D-01 0.849D-01 0.966D+00 Coeff: -0.120D-04 0.137D-02-0.508D-03 0.181D-02-0.228D-02-0.125D-01 Coeff: -0.113D-01 0.586D-02 0.264D-01 0.535D-02-0.857D-02-0.466D-01 Coeff: -0.311D-01 0.216D-01 0.849D-01 0.966D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=6.03D-05 DE=-3.11D-10 OVMax= 1.12D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 9.79D-01 1.49D+00 6.49D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.73D+00 CP: 1.97D+00 1.39D+00 1.33D+00 1.11D+00 1.16D+00 CP: 1.71D+00 E= -3665.90946789183 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90946789183 IErMin=17 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-05 0.316D-05 0.120D-03-0.238D-03 0.886D-03 0.743D-03 Coeff-Com: 0.693D-03-0.290D-02-0.825D-04 0.152D-02 0.401D-02 0.204D-02 Coeff-Com: -0.794D-02-0.679D-01-0.504D-01 0.107D+00 0.101D+01 Coeff: -0.542D-05 0.316D-05 0.120D-03-0.238D-03 0.886D-03 0.743D-03 Coeff: 0.693D-03-0.290D-02-0.825D-04 0.152D-02 0.401D-02 0.204D-02 Coeff: -0.794D-02-0.679D-01-0.504D-01 0.107D+00 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.91D-05 DE=-1.36D-11 OVMax= 1.18D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 9.79D-01 1.49D+00 6.49D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.73D+00 CP: 1.97D+00 1.39D+00 1.35D+00 1.17D+00 1.43D+00 CP: 2.37D+00 2.11D+00 E= -3665.90946789181 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3665.90946789183 IErMin=18 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-06-0.430D-03 0.218D-03-0.695D-03 0.127D-02 0.479D-02 Coeff-Com: 0.411D-02-0.372D-02-0.870D-02-0.117D-02 0.515D-02 0.165D-01 Coeff-Com: 0.697D-02-0.332D-01-0.540D-01-0.384D+00 0.478D+00 0.969D+00 Coeff: 0.595D-06-0.430D-03 0.218D-03-0.695D-03 0.127D-02 0.479D-02 Coeff: 0.411D-02-0.372D-02-0.870D-02-0.117D-02 0.515D-02 0.165D-01 Coeff: 0.697D-02-0.332D-01-0.540D-01-0.384D+00 0.478D+00 0.969D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.69D-05 DE= 1.27D-11 OVMax= 1.18D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 9.79D-01 1.49D+00 6.49D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.72D+00 CP: 1.97D+00 1.40D+00 1.37D+00 1.23D+00 1.74D+00 CP: 3.00D+00 3.00D+00 2.20D+00 E= -3665.90946789198 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90946789198 IErMin=19 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 8.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-06-0.233D-03 0.110D-03-0.358D-03 0.535D-03 0.260D-02 Coeff-Com: 0.228D-02-0.192D-02-0.498D-02-0.100D-02 0.260D-02 0.867D-02 Coeff-Com: 0.464D-02-0.716D-02-0.210D-01-0.229D+00 0.174D-02 0.554D+00 Coeff-Com: 0.688D+00 Coeff: 0.996D-06-0.233D-03 0.110D-03-0.358D-03 0.535D-03 0.260D-02 Coeff: 0.228D-02-0.192D-02-0.498D-02-0.100D-02 0.260D-02 0.867D-02 Coeff: 0.464D-02-0.716D-02-0.210D-01-0.229D+00 0.174D-02 0.554D+00 Coeff: 0.688D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=6.15D-06 DE=-1.64D-10 OVMax= 7.29D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 9.79D-01 1.49D+00 6.49D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.72D+00 CP: 1.97D+00 1.40D+00 1.38D+00 1.28D+00 1.95D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.91D+00 E= -3665.90946789191 Delta-E= 0.000000000070 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90946789198 IErMin=20 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 7.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-06 0.120D-03-0.560D-04 0.193D-03-0.509D-03-0.153D-02 Coeff-Com: -0.104D-02 0.944D-03 0.223D-02-0.757D-04-0.115D-02-0.514D-02 Coeff-Com: -0.230D-02 0.121D-01 0.212D-01 0.165D+00-0.364D+00-0.421D+00 Coeff-Com: 0.430D+00 0.117D+01 Coeff: 0.207D-06 0.120D-03-0.560D-04 0.193D-03-0.509D-03-0.153D-02 Coeff: -0.104D-02 0.944D-03 0.223D-02-0.757D-04-0.115D-02-0.514D-02 Coeff: -0.230D-02 0.121D-01 0.212D-01 0.165D+00-0.364D+00-0.421D+00 Coeff: 0.430D+00 0.117D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=1.96D-05 DE= 7.00D-11 OVMax= 1.44D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90946789202 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789202 IErMin=19 ErrMin= 3.10D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 7.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-06-0.195D-04-0.789D-05 0.379D-04 0.960D-05 0.101D-04 Coeff-Com: 0.202D-03 0.520D-04-0.363D-03-0.200D-05-0.141D-03-0.294D-04 Coeff-Com: -0.777D-03 0.116D-02 0.378D-01 0.217D-02-0.142D+00-0.170D+00 Coeff-Com: 0.626D-01 0.121D+01 Coeff: 0.891D-06-0.195D-04-0.789D-05 0.379D-04 0.960D-05 0.101D-04 Coeff: 0.202D-03 0.520D-04-0.363D-03-0.200D-05-0.141D-03-0.294D-04 Coeff: -0.777D-03 0.116D-02 0.378D-01 0.217D-02-0.142D+00-0.170D+00 Coeff: 0.626D-01 0.121D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=7.67D-06 DE=-1.15D-10 OVMax= 1.16D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 E= -3665.90946789214 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789214 IErMin=20 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 6.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04-0.303D-04 0.315D-03 0.420D-03 0.486D-04 0.916D-04 Coeff-Com: 0.417D-03-0.158D-03 0.373D-03 0.140D-02 0.853D-03-0.736D-02 Coeff-Com: -0.161D-01-0.128D+00 0.454D+00 0.350D+00-0.760D+00-0.152D+01 Coeff-Com: 0.101D+01 0.161D+01 Coeff: -0.269D-04-0.303D-04 0.315D-03 0.420D-03 0.486D-04 0.916D-04 Coeff: 0.417D-03-0.158D-03 0.373D-03 0.140D-02 0.853D-03-0.736D-02 Coeff: -0.161D-01-0.128D+00 0.454D+00 0.350D+00-0.760D+00-0.152D+01 Coeff: 0.101D+01 0.161D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.88D-05 DE=-1.13D-10 OVMax= 2.80D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 3.00D+00 E= -3665.90946789225 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789225 IErMin=20 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-04 0.218D-03 0.209D-03-0.162D-03-0.545D-03 0.127D-02 Coeff-Com: 0.569D-03 0.943D-03 0.423D-03-0.475D-03-0.109D-01-0.204D-01 Coeff-Com: -0.160D+00 0.515D+00 0.618D+00-0.633D+00-0.196D+01-0.110D+01 Coeff-Com: 0.206D+01 0.168D+01 Coeff: 0.477D-04 0.218D-03 0.209D-03-0.162D-03-0.545D-03 0.127D-02 Coeff: 0.569D-03 0.943D-03 0.423D-03-0.475D-03-0.109D-01-0.204D-01 Coeff: -0.160D+00 0.515D+00 0.618D+00-0.633D+00-0.196D+01-0.110D+01 Coeff: 0.206D+01 0.168D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=4.44D-05 DE=-1.11D-10 OVMax= 6.56D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 1.00D+00 3.00D+00 3.00D+00 E= -3665.90946789249 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789249 IErMin=20 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 6.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-03 0.234D-03 0.328D-03-0.981D-03-0.192D-02-0.788D-03 Coeff-Com: -0.123D-03-0.817D-03 0.163D-03 0.201D-01 0.282D-01 0.133D+00 Coeff-Com: -0.809D+00-0.448D+00 0.135D+01 0.260D+01-0.987D+00-0.313D+01 Coeff-Com: -0.778D+00 0.303D+01 Coeff: -0.324D-03 0.234D-03 0.328D-03-0.981D-03-0.192D-02-0.788D-03 Coeff: -0.123D-03-0.817D-03 0.163D-03 0.201D-01 0.282D-01 0.133D+00 Coeff: -0.809D+00-0.448D+00 0.135D+01 0.260D+01-0.987D+00-0.313D+01 Coeff: -0.778D+00 0.303D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=8.51D-05 DE=-2.42D-10 OVMax= 1.23D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90946789312 Delta-E= -0.000000000636 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789312 IErMin=20 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 5.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03-0.399D-03-0.156D-03-0.219D-02-0.152D-02-0.955D-03 Coeff-Com: 0.912D-03 0.351D-02 0.391D-01 0.451D-01 0.155D+00-0.124D+01 Coeff-Com: -0.905D+00 0.186D+01 0.445D+01 0.172D+01-0.596D+01-0.378D+01 Coeff-Com: 0.289D+01 0.172D+01 Coeff: -0.288D-03-0.399D-03-0.156D-03-0.219D-02-0.152D-02-0.955D-03 Coeff: 0.912D-03 0.351D-02 0.391D-01 0.451D-01 0.155D+00-0.124D+01 Coeff: -0.905D+00 0.186D+01 0.445D+01 0.172D+01-0.596D+01-0.378D+01 Coeff: 0.289D+01 0.172D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=1.49D-04 DE=-6.36D-10 OVMax= 2.19D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90946789392 Delta-E= -0.000000000792 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789392 IErMin=20 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.156D-02-0.213D-02-0.274D-02-0.364D-02-0.770D-03 Coeff-Com: 0.105D-01 0.789D-01 0.675D-01 0.757D-01-0.104D+01-0.687D+00 Coeff-Com: 0.135D+01 0.322D+01 0.174D+01-0.371D+01-0.313D+01 0.658D-01 Coeff-Com: 0.183D+01 0.113D+01 Coeff: -0.368D-03 0.156D-02-0.213D-02-0.274D-02-0.364D-02-0.770D-03 Coeff: 0.105D-01 0.789D-01 0.675D-01 0.757D-01-0.104D+01-0.687D+00 Coeff: 0.135D+01 0.322D+01 0.174D+01-0.371D+01-0.313D+01 0.658D-01 Coeff: 0.183D+01 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=2.04D-04 DE=-7.92D-10 OVMax= 3.00D-04 Cycle 27 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.56D+00 E= -3665.90946789460 Delta-E= -0.000000000681 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789460 IErMin=20 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03 0.207D-02 0.108D-02 0.154D-02-0.103D-02-0.471D-02 Coeff-Com: -0.285D-01-0.302D-01-0.112D+00 0.695D+00 0.468D+00-0.106D+01 Coeff-Com: -0.237D+01-0.353D+00 0.332D+01 0.167D+01-0.228D+01-0.750D+00 Coeff-Com: 0.177D+00 0.165D+01 Coeff: 0.349D-03 0.207D-02 0.108D-02 0.154D-02-0.103D-02-0.471D-02 Coeff: -0.285D-01-0.302D-01-0.112D+00 0.695D+00 0.468D+00-0.106D+01 Coeff: -0.237D+01-0.353D+00 0.332D+01 0.167D+01-0.228D+01-0.750D+00 Coeff: 0.177D+00 0.165D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.88D-04 DE=-6.81D-10 OVMax= 2.79D-04 Cycle 28 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.66D+00 E= -3665.90946789483 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789483 IErMin=20 ErrMin= 6.12D-08 ErrMax= 6.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02 0.570D-03 0.894D-03-0.229D-03-0.174D-02-0.156D-01 Coeff-Com: -0.158D-01-0.290D-01 0.444D+00 0.249D+00-0.710D+00-0.156D+01 Coeff-Com: -0.415D+00 0.216D+01 0.123D+01-0.116D+01-0.559D+00-0.142D-01 Coeff-Com: 0.757D+00 0.650D+00 Coeff: 0.117D-02 0.570D-03 0.894D-03-0.229D-03-0.174D-02-0.156D-01 Coeff: -0.158D-01-0.290D-01 0.444D+00 0.249D+00-0.710D+00-0.156D+01 Coeff: -0.415D+00 0.216D+01 0.123D+01-0.116D+01-0.559D+00-0.142D-01 Coeff: 0.757D+00 0.650D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=2.72D-05 DE=-2.34D-10 OVMax= 3.90D-05 Cycle 29 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.86D+00 1.20D+00 E= -3665.90946789487 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789487 IErMin=20 ErrMin= 3.91D-08 ErrMax= 3.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 6.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03-0.229D-03-0.109D-03 0.118D-03-0.542D-02-0.609D-02 Coeff-Com: -0.713D-02 0.112D+00 0.571D-01-0.118D+00-0.273D+00-0.238D+00 Coeff-Com: 0.168D+00 0.253D+00 0.400D+00-0.112D+00-0.174D+00-0.506D+00 Coeff-Com: 0.490D+00 0.960D+00 Coeff: -0.134D-03-0.229D-03-0.109D-03 0.118D-03-0.542D-02-0.609D-02 Coeff: -0.713D-02 0.112D+00 0.571D-01-0.118D+00-0.273D+00-0.238D+00 Coeff: 0.168D+00 0.253D+00 0.400D+00-0.112D+00-0.174D+00-0.506D+00 Coeff: 0.490D+00 0.960D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=2.28D-05 DE=-4.00D-11 OVMax= 3.29D-05 Cycle 30 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.98D+00 1.37D+00 1.45D+00 E= -3665.90946789481 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90946789487 IErMin=19 ErrMin= 3.91D-08 ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 3.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.104D-02 0.122D-03-0.662D-02-0.548D-02-0.636D-02 Coeff-Com: -0.118D-01 0.252D-01 0.474D-01 0.643D-01 0.111D+00-0.198D+00 Coeff-Com: -0.183D+00 0.102D+00 0.134D+00 0.414D-01-0.211D+00-0.325D+00 Coeff-Com: 0.121D+00 0.130D+01 Coeff: 0.113D-03 0.104D-02 0.122D-03-0.662D-02-0.548D-02-0.636D-02 Coeff: -0.118D-01 0.252D-01 0.474D-01 0.643D-01 0.111D+00-0.198D+00 Coeff: -0.183D+00 0.102D+00 0.134D+00 0.414D-01-0.211D+00-0.325D+00 Coeff: 0.121D+00 0.130D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.16D-05 DE= 6.37D-11 OVMax= 1.70D-05 Cycle 31 Pass 1 IDiag 1: RMSU= 8.88D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.01D+00 1.46D+00 1.51D+00 2.11D+00 E= -3665.90946789488 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789488 IErMin=20 ErrMin= 2.17D-08 ErrMax= 2.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-14 BMatP= 2.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.279D-03-0.179D-02-0.810D-03 0.145D-02-0.413D-01 Coeff-Com: -0.995D-03 0.671D-01 0.105D+00 0.898D-01-0.118D+00-0.160D+00 Coeff-Com: -0.998D-01 0.129D+00 0.969D-01 0.184D-01-0.365D+00-0.271D+00 Coeff-Com: 0.731D+00 0.819D+00 Coeff: 0.386D-03-0.279D-03-0.179D-02-0.810D-03 0.145D-02-0.413D-01 Coeff: -0.995D-03 0.671D-01 0.105D+00 0.898D-01-0.118D+00-0.160D+00 Coeff: -0.998D-01 0.129D+00 0.969D-01 0.184D-01-0.365D+00-0.271D+00 Coeff: 0.731D+00 0.819D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=5.26D-06 DE=-7.09D-11 OVMax= 6.02D-06 Cycle 32 Pass 1 IDiag 1: RMSU= 3.12D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.07D+00 1.49D+00 1.81D+00 2.84D+00 CP: 1.46D+00 E= -3665.90946789487 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90946789488 IErMin=20 ErrMin= 1.22D-08 ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-14 BMatP= 7.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-05 0.290D-02 0.257D-02 0.654D-03-0.151D-01 0.815D-02 Coeff-Com: 0.364D-02-0.224D-01 0.707D-02 0.763D-01 0.372D-03-0.172D+00 Coeff-Com: 0.335D-01 0.759D-01 0.128D+00-0.174D+00-0.332D+00-0.443D-01 Coeff-Com: 0.760D+00 0.660D+00 Coeff: 0.583D-05 0.290D-02 0.257D-02 0.654D-03-0.151D-01 0.815D-02 Coeff: 0.364D-02-0.224D-01 0.707D-02 0.763D-01 0.372D-03-0.172D+00 Coeff: 0.335D-01 0.759D-01 0.128D+00-0.174D+00-0.332D+00-0.443D-01 Coeff: 0.760D+00 0.660D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.58D-06 DE= 3.64D-12 OVMax= 6.44D-06 Cycle 33 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.12D+00 1.52D+00 2.07D+00 3.00D+00 CP: 2.09D+00 1.55D+00 E= -3665.90946789482 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 9.77D-09 at cycle 33 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90946789488 IErMin=20 ErrMin= 9.77D-09 ErrMax= 9.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-14 BMatP= 6.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02 0.207D-02-0.409D-02 0.352D-03-0.233D-02-0.102D-01 Coeff-Com: -0.675D-02 0.722D-02 0.238D-01 0.245D-01-0.277D-01-0.363D-01 Coeff-Com: -0.126D-01 0.851D-01 0.604D-01-0.590D-01-0.238D+00-0.823D-01 Coeff-Com: 0.258D+00 0.101D+01 Coeff: 0.260D-02 0.207D-02-0.409D-02 0.352D-03-0.233D-02-0.102D-01 Coeff: -0.675D-02 0.722D-02 0.238D-01 0.245D-01-0.277D-01-0.363D-01 Coeff: -0.126D-01 0.851D-01 0.604D-01-0.590D-01-0.238D+00-0.823D-01 Coeff: 0.258D+00 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.42D-06 DE= 5.28D-11 OVMax= 8.78D-07 Cycle 34 Pass 1 IDiag 1: RMSU= 1.62D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.12D+00 1.53D+00 2.09D+00 3.00D+00 CP: 2.59D+00 2.27D+00 1.79D+00 E= -3665.90946789493 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 6.26D-09 at cycle 34 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90946789493 IErMin=20 ErrMin= 6.26D-09 ErrMax= 6.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 1.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.08D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.18D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.21D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.88D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.170D-02-0.328D-01-0.264D-01 0.438D-01 0.109D+00-0.530D-01 Coeff-Com: -0.758D-01-0.163D-01 0.157D+00 0.137D+00-0.124D+00-0.590D+00 Coeff-Com: -0.161D+00 0.974D+00 0.661D+00 Coeff: -0.170D-02-0.328D-01-0.264D-01 0.438D-01 0.109D+00-0.530D-01 Coeff: -0.758D-01-0.163D-01 0.157D+00 0.137D+00-0.124D+00-0.590D+00 Coeff: -0.161D+00 0.974D+00 0.661D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.94D-06 DE=-1.12D-10 OVMax= 2.12D-06 Cycle 35 Pass 1 IDiag 1: RMSU= 1.06D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.12D+00 1.54D+00 2.04D+00 3.00D+00 CP: 3.00D+00 2.81D+00 2.51D+00 1.25D+00 E= -3665.90946789485 Delta-E= 0.000000000083 Rises=F Damp=F DIIS: error= 5.79D-09 at cycle 35 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3665.90946789493 IErMin=16 ErrMin= 5.79D-09 ErrMax= 5.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-15 BMatP= 1.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.198D-01-0.131D-01 0.288D-01 0.557D-01-0.317D-01-0.427D-01 Coeff-Com: -0.134D-01 0.125D+00 0.111D+00-0.132D+00-0.381D+00-0.144D+00 Coeff-Com: 0.431D+00 0.450D+00 0.576D+00 Coeff: -0.198D-01-0.131D-01 0.288D-01 0.557D-01-0.317D-01-0.427D-01 Coeff: -0.134D-01 0.125D+00 0.111D+00-0.132D+00-0.381D+00-0.144D+00 Coeff: 0.431D+00 0.450D+00 0.576D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=7.03D-07 DE= 8.28D-11 OVMax= 2.52D-07 SCF Done: E(UB3LYP) = -3665.90946789 A.U. after 35 cycles NFock= 35 Conv=0.45D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2233 S= 0.1880 = 0.000000000000E+00 KE= 3.658227277506D+03 PE=-1.273568649939D+04 EE= 3.392658121519D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2233, after 0.0028 Leave Link 502 at Wed Nov 1 13:44:53 2017, MaxMem= 16106127360 cpu: 5141.1 elap: 321.5 (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 13:44:54 2017, MaxMem= 16106127360 cpu: 5.5 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 13:44:54 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 13:45:15 2017, MaxMem= 16106127360 cpu: 332.9 elap: 20.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-6.02748862D-03-8.67764604D-03 2.89354564D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000722244 -0.000927221 0.000356246 2 16 -0.000303154 0.000091788 -0.000692039 3 16 0.000044221 -0.000129584 -0.000260230 4 16 -0.000142335 0.000238437 -0.000353429 5 6 0.000302326 0.000048065 0.000680208 6 6 0.000252607 0.000118628 0.000292305 7 6 0.000161132 0.000069414 0.000109439 8 6 -0.000329000 0.000053514 -0.000664731 9 16 0.000327125 0.000095035 0.000653538 10 16 0.000183709 0.000230760 0.000351395 11 6 -0.000066290 0.000118201 -0.000384059 12 6 0.000023202 0.000067663 -0.000196444 13 16 0.000213728 -0.000128876 0.000132499 14 1 0.000013758 0.000000694 -0.000019866 15 1 0.000019545 0.000001003 0.000004698 16 1 0.000019548 0.000020871 0.000013714 17 1 0.000001373 0.000020015 -0.000024764 18 1 0.000015824 0.000005024 0.000033825 19 1 -0.000015075 0.000006569 -0.000032306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927221 RMS 0.000288379 Leave Link 716 at Wed Nov 1 13:45:15 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 0.000540790 RMS 0.000184985 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 = .18498D-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= -8.15D-05 DEPred=-5.87D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.0454D-01 1.1913D-01 Trust test= 1.39D+00 RLast= 3.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01363 0.01762 0.01762 0.02037 0.02038 Eigenvalues --- 0.02038 0.02080 0.02080 0.02119 0.02222 Eigenvalues --- 0.02222 0.02222 0.05654 0.06652 0.06685 Eigenvalues --- 0.08157 0.08298 0.09524 0.09927 0.10988 Eigenvalues --- 0.10991 0.10993 0.13729 0.13983 0.15798 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16110 0.16526 0.22347 0.22348 0.22348 Eigenvalues --- 0.23398 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35076 0.35131 0.35160 0.35249 Eigenvalues --- 0.35255 0.35257 0.35702 0.46852 0.46997 Eigenvalues --- 0.47383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.49205367D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -8.15D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4925730461D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.91D-04 Info= 0 Equed=N FErr= 6.31D-15 BErr= 5.14D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.15991 -1.15991 Iteration 1 RMS(Cart)= 0.01323710 RMS(Int)= 0.00004477 Iteration 2 RMS(Cart)= 0.00007650 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 ITry= 1 IFail=0 DXMaxC= 5.26D-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 4.40220 0.00036 0.01317 -0.00432 0.00885 4.41105 R2 4.40109 0.00014 0.01150 -0.00639 0.00511 4.40620 R3 4.40170 0.00020 0.01180 -0.00564 0.00616 4.40786 R4 4.40272 0.00034 0.01276 -0.00428 0.00848 4.41121 R5 4.40138 0.00022 0.01201 -0.00562 0.00640 4.40778 R6 4.40108 0.00014 0.01141 -0.00636 0.00504 4.40613 R7 3.21213 0.00017 0.00218 -0.00078 0.00141 3.21353 R8 3.21093 -0.00002 0.00075 -0.00062 0.00013 3.21106 R9 3.21130 0.00005 0.00131 -0.00068 0.00063 3.21193 R10 2.60341 -0.00040 -0.00096 -0.00052 -0.00148 2.60193 R11 2.05547 0.00002 -0.00008 0.00016 0.00008 2.05555 R12 2.60375 -0.00020 -0.00057 -0.00018 -0.00075 2.60300 R13 2.05552 0.00001 -0.00002 0.00007 0.00005 2.05557 R14 2.60392 -0.00009 -0.00031 -0.00000 -0.00031 2.60361 R15 2.05555 0.00001 0.00002 0.00001 0.00003 2.05558 R16 3.21206 0.00017 0.00221 -0.00079 0.00143 3.21349 R17 2.05547 0.00002 -0.00008 0.00016 0.00008 2.05555 R18 3.21135 0.00005 0.00131 -0.00068 0.00062 3.21198 R19 2.05552 0.00001 -0.00002 0.00007 0.00005 2.05557 R20 3.21093 -0.00002 0.00076 -0.00063 0.00012 3.21106 R21 2.05555 0.00001 0.00002 0.00001 0.00003 2.05558 A1 1.40369 -0.00020 0.00023 -0.00175 -0.00152 1.40217 A2 1.40158 -0.00042 -0.00186 -0.00234 -0.00421 1.39738 A3 1.46009 0.00024 0.00039 0.00112 0.00151 1.46160 A4 2.37382 -0.00032 -0.00343 -0.00109 -0.00452 2.36929 A5 2.37743 -0.00005 -0.00117 0.00016 -0.00101 2.37642 A6 1.40667 0.00027 0.00456 -0.00013 0.00442 1.41109 A7 2.37625 -0.00005 -0.00125 0.00012 -0.00112 2.37513 A8 2.38144 0.00054 0.00335 0.00298 0.00634 2.38778 A9 1.45746 0.00008 -0.00266 0.00246 -0.00020 1.45726 A10 2.37599 -0.00033 -0.00358 -0.00114 -0.00473 2.37126 A11 1.45838 0.00013 -0.00160 0.00194 0.00031 1.45869 A12 2.38016 0.00054 0.00330 0.00295 0.00625 2.38642 A13 1.40148 -0.00042 -0.00184 -0.00231 -0.00416 1.39732 A14 1.40303 -0.00019 0.00037 -0.00167 -0.00130 1.40173 A15 1.40732 0.00027 0.00440 -0.00016 0.00423 1.41155 A16 1.87782 -0.00039 -0.00337 -0.00043 -0.00381 1.87401 A17 1.88084 -0.00014 0.00022 -0.00128 -0.00107 1.87978 A18 1.87974 -0.00022 -0.00096 -0.00093 -0.00189 1.87784 A19 2.10458 0.00027 0.00313 -0.00012 0.00301 2.10759 A20 2.05696 -0.00017 -0.00222 0.00024 -0.00198 2.05498 A21 2.12164 -0.00011 -0.00091 -0.00011 -0.00103 2.12061 A22 2.10343 0.00015 0.00178 -0.00005 0.00172 2.10514 A23 2.05790 -0.00010 -0.00116 0.00004 -0.00112 2.05677 A24 2.12186 -0.00006 -0.00062 0.00002 -0.00060 2.12126 A25 2.10281 0.00010 0.00110 0.00005 0.00114 2.10395 A26 2.05834 -0.00006 -0.00058 -0.00011 -0.00069 2.05765 A27 2.12203 -0.00004 -0.00052 0.00007 -0.00045 2.12158 A28 2.10459 0.00027 0.00312 -0.00014 0.00298 2.10757 A29 2.12161 -0.00010 -0.00090 -0.00010 -0.00100 2.12061 A30 2.05699 -0.00016 -0.00222 0.00024 -0.00198 2.05500 A31 1.87770 -0.00039 -0.00327 -0.00043 -0.00370 1.87399 A32 1.87980 -0.00022 -0.00101 -0.00093 -0.00196 1.87785 A33 2.10343 0.00016 0.00178 -0.00005 0.00172 2.10515 A34 2.12187 -0.00006 -0.00063 0.00002 -0.00060 2.12126 A35 2.05788 -0.00010 -0.00117 0.00004 -0.00112 2.05676 A36 2.10282 0.00010 0.00111 0.00003 0.00113 2.10395 A37 2.12202 -0.00004 -0.00052 0.00008 -0.00044 2.12158 A38 2.05834 -0.00006 -0.00059 -0.00010 -0.00070 2.05765 A39 1.88084 -0.00014 0.00023 -0.00128 -0.00105 1.87979 D1 -2.42728 0.00011 0.00026 -0.00137 -0.00110 -2.42838 D2 2.42485 -0.00026 -0.00465 -0.00184 -0.00649 2.41836 D3 -0.00146 0.00004 -0.00131 -0.00103 -0.00234 -0.00380 D4 1.20186 -0.00015 -0.00190 -0.00271 -0.00462 1.19724 D5 -1.20527 0.00003 -0.00294 0.00031 -0.00263 -1.20790 D6 2.42561 0.00007 -0.00314 -0.00248 -0.00561 2.42000 D7 -2.43247 -0.00037 -0.00575 -0.00461 -0.01036 -2.44283 D8 1.19887 -0.00010 -0.00470 -0.00210 -0.00680 1.19207 D9 -1.20777 -0.00015 -0.00475 -0.00340 -0.00814 -1.21592 D10 -0.00251 0.00008 -0.00283 -0.00233 -0.00516 -0.00767 D11 -2.42090 0.00013 0.00658 0.00445 0.01102 -2.40989 D12 2.43472 0.00032 0.00675 0.00590 0.01266 2.44737 D13 -1.19647 0.00020 0.00700 0.00409 0.01109 -1.18539 D14 0.00373 -0.00012 0.00418 0.00339 0.00756 0.01129 D15 1.21073 0.00017 0.00736 0.00386 0.01121 1.22194 D16 0.00137 -0.00004 0.00130 0.00103 0.00233 0.00370 D17 1.20681 -0.00004 0.00275 -0.00042 0.00233 1.20914 D18 -1.20099 0.00015 0.00184 0.00273 0.00457 -1.19641 D19 -2.42264 0.00025 0.00448 0.00179 0.00628 -2.41636 D20 2.42871 -0.00011 -0.00024 0.00137 0.00113 2.42983 D21 1.19768 -0.00021 -0.00711 -0.00417 -0.01128 1.18640 D22 -1.20914 -0.00017 -0.00758 -0.00390 -0.01147 -1.22062 D23 -0.00382 0.00012 -0.00419 -0.00339 -0.00757 -0.01139 D24 2.42320 -0.00014 -0.00675 -0.00452 -0.01126 2.41193 D25 -2.43319 -0.00032 -0.00676 -0.00588 -0.01265 -2.44584 D26 -1.19930 0.00011 0.00491 0.00226 0.00717 -1.19213 D27 0.00247 -0.00008 0.00278 0.00235 0.00513 0.00761 D28 1.20740 0.00016 0.00497 0.00349 0.00846 1.21586 D29 -2.42461 -0.00007 0.00323 0.00256 0.00579 -2.41882 D30 2.43358 0.00037 0.00581 0.00467 0.01049 2.44407 D31 0.00139 -0.00003 0.00115 0.00090 0.00205 0.00344 D32 -3.13883 -0.00001 0.00297 -0.00080 0.00217 -3.13665 D33 0.00222 -0.00007 0.00251 0.00199 0.00451 0.00673 D34 -3.13664 -0.00002 0.00602 -0.00081 0.00522 -3.13142 D35 -0.00310 0.00010 -0.00361 -0.00292 -0.00654 -0.00965 D36 3.13420 0.00003 -0.00858 0.00136 -0.00722 3.12698 D37 -0.00023 0.00000 -0.00003 -0.00001 -0.00004 -0.00026 D38 -3.14032 0.00002 0.00175 -0.00169 0.00006 -3.14026 D39 3.13993 -0.00002 -0.00192 0.00175 -0.00016 3.13977 D40 -0.00016 -0.00000 -0.00014 0.00007 -0.00006 -0.00023 D41 -0.00022 0.00000 -0.00002 -0.00001 -0.00002 -0.00025 D42 3.13697 -0.00007 -0.00528 0.00452 -0.00076 3.13621 D43 -3.13737 0.00007 0.00514 -0.00445 0.00068 -3.13669 D44 -0.00018 -0.00000 -0.00013 0.00008 -0.00005 -0.00023 D45 -0.00008 -0.00000 -0.00012 0.00004 -0.00007 -0.00016 D46 -3.13867 0.00005 0.00308 -0.00264 0.00043 -3.13823 D47 3.13867 -0.00005 -0.00375 0.00295 -0.00080 3.13786 D48 0.00009 -0.00000 -0.00055 0.00026 -0.00030 -0.00021 D49 -0.00106 0.00003 -0.00111 -0.00089 -0.00200 -0.00306 D50 3.13909 0.00001 -0.00283 0.00073 -0.00210 3.13700 D51 0.00342 -0.00010 0.00363 0.00293 0.00658 0.01000 D52 -3.13392 -0.00003 0.00871 -0.00143 0.00729 -3.12664 D53 -0.00209 0.00007 -0.00234 -0.00206 -0.00441 -0.00650 D54 3.13659 0.00002 -0.00543 0.00054 -0.00490 3.13170 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.052625 0.001800 NO RMS Displacement 0.013233 0.001200 NO Predicted change in Energy=-3.255757D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 13:45:15 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 20.277927 26.014120 -4.490747 2 16 0 20.962503 26.888464 -6.543916 3 16 0 19.618429 24.274559 -5.896315 4 16 0 18.255159 26.895277 -5.247528 5 6 0 22.474904 27.627405 -6.302232 6 6 0 17.499228 27.653565 -3.927498 7 6 0 20.008965 22.811315 -5.125771 8 6 0 23.068610 27.626326 -5.059929 9 16 0 22.305979 26.886355 -3.732316 10 16 0 19.595527 26.897373 -2.442643 11 6 0 18.093209 27.654632 -2.684700 12 6 0 20.602049 22.811297 -3.882186 13 16 0 20.955251 24.274520 -3.093792 14 1 0 19.778782 21.884565 -5.646721 15 1 0 20.861809 21.884531 -3.375366 16 1 0 17.625233 28.139508 -1.830815 17 1 0 16.540430 28.137375 -4.100300 18 1 0 24.034988 28.096344 -4.891409 19 1 0 22.951016 28.098493 -7.159316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.334229 0.000000 3 S 2.331658 3.009721 0.000000 4 S 2.332541 3.001730 3.024499 0.000000 5 C 3.272747 1.700529 4.423323 4.410744 0.000000 6 C 3.275088 4.407414 4.448026 1.699680 5.513384 7 C 3.276210 4.420805 1.699218 4.446280 5.537115 8 C 3.272780 2.679990 4.882379 4.872263 1.376882 9 S 2.334311 3.116091 4.327504 4.324938 2.679955 10 S 2.332496 4.323093 4.336764 3.108693 4.870336 11 C 3.275070 4.869642 4.905677 2.677861 5.682124 12 C 3.276198 4.882420 2.676819 4.904176 5.706058 13 S 2.331621 4.328523 3.105033 4.335602 4.883161 14 H 4.317249 5.219689 2.408336 5.252430 6.378007 15 H 4.317232 5.923613 3.689636 5.950394 6.644488 16 H 4.316167 5.908959 5.953063 3.690372 6.616277 17 H 4.316196 5.204399 5.255578 2.408160 6.350319 18 H 4.314127 3.691871 5.926370 5.914035 2.155038 19 H 4.314079 2.407711 5.227215 5.210925 1.087750 6 7 8 9 10 6 C 0.000000 7 C 5.584087 0.000000 8 C 5.683412 5.705269 0.000000 9 S 4.871505 4.880978 1.700505 0.000000 10 S 2.677889 4.905708 4.409519 3.001654 0.000000 11 C 1.377447 5.752102 5.513360 4.408535 1.699704 12 C 5.751270 1.377770 5.536741 4.419495 4.447627 13 S 4.904804 2.676820 4.423413 3.008963 3.025260 14 H 6.436882 1.087767 6.643426 5.921957 5.952137 15 H 6.700265 2.156430 6.377768 5.218360 5.253763 16 H 2.155944 6.702877 6.349873 5.205332 2.408172 17 H 1.087762 6.438109 6.618096 5.911177 3.690400 18 H 6.621279 6.647956 1.087750 2.407704 5.209874 19 H 6.353315 6.383198 2.155040 3.691839 5.911767 11 12 13 14 15 11 C 0.000000 12 C 5.584456 0.000000 13 S 4.447899 1.699217 0.000000 14 H 6.701373 2.156428 3.689635 0.000000 15 H 6.437098 1.087767 2.408332 2.516347 0.000000 16 H 1.087761 6.438897 5.255689 7.636964 7.210118 17 H 2.155942 6.701599 5.951920 7.209436 7.635306 18 H 6.353693 6.382423 5.227097 7.567825 7.138212 19 H 6.619479 6.649185 5.927422 7.138901 7.569438 16 17 18 19 16 H 0.000000 17 H 2.515425 0.000000 18 H 7.103102 7.536307 0.000000 19 H 7.533828 7.103147 2.513643 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4180083 0.4118205 0.3556252 Leave Link 202 at Wed Nov 1 13:45:15 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 2016.9088053582 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 13:45:15 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 13:45:15 2017, MaxMem= 16106127360 cpu: 8.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 13:45:15 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: "uopt.chk" B after Tr= -0.006885 -0.008760 0.002957 Rot= 1.000000 -0.000002 0.000003 -0.000002 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 = 0.2237 S= 0.1883 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= -3665.90747834864 Leave Link 401 at Wed Nov 1 13:45:18 2017, MaxMem= 16106127360 cpu: 42.0 elap: 2.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.90918197680 DIIS: error= 9.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90918197680 IErMin= 1 ErrMin= 9.44D-04 ErrMax= 9.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-04 BMatP= 7.96D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=5.13D-04 MaxDP=1.14D-01 OVMax= 5.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.23D-04 CP: 9.92D-01 E= -3665.90945330653 Delta-E= -0.000271329729 Rises=F Damp=F DIIS: error= 9.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90945330653 IErMin= 1 ErrMin= 9.44D-04 ErrMax= 9.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 7.96D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.72D-03 Coeff-Com: 0.224D+00 0.776D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.222D+00 0.778D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.09D-04 MaxDP=1.32D-01 DE=-2.71D-04 OVMax= 1.39D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-04 CP: 9.82D-01 1.76D+00 E= -3665.90776356997 Delta-E= 0.001689736560 Rises=F Damp=F DIIS: error= 6.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90945330653 IErMin= 1 ErrMin= 9.44D-04 ErrMax= 6.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 2.45D-04 IDIUse=3 WtCom= 1.10D-01 WtEn= 8.90D-01 Coeff-Com: -0.184D-01 0.893D+00 0.125D+00 Coeff-En: 0.000D+00 0.909D+00 0.908D-01 Coeff: -0.202D-02 0.907D+00 0.946D-01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=6.59D-02 DE= 1.69D-03 OVMax= 6.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 9.87D-01 1.38D+00 5.04D-01 E= -3665.90928313533 Delta-E= -0.001519565359 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90945330653 IErMin= 1 ErrMin= 9.44D-04 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 2.45D-04 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.257D-01 0.600D+00-0.902D-01 0.515D+00 Coeff-En: 0.000D+00 0.713D+00 0.000D+00 0.287D+00 Coeff: -0.444D-02 0.694D+00-0.156D-01 0.326D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.78D-02 DE=-1.52D-03 OVMax= 3.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 9.90D-01 1.24D+00 2.52D-01 7.98D-01 E= -3665.90949973885 Delta-E= -0.000216603516 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90949973885 IErMin= 5 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: -0.126D-01 0.207D+00-0.156D-01 0.340D-01 0.787D+00 Coeff-En: 0.000D+00 0.116D+00 0.000D+00 0.000D+00 0.884D+00 Coeff: -0.125D-01 0.207D+00-0.155D-01 0.339D-01 0.787D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=1.64D-03 DE=-2.17D-04 OVMax= 1.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.89D-01 1.26D+00 2.31D-01 9.00D-01 1.50D+00 E= -3665.90950440533 Delta-E= -0.000004666479 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90950440533 IErMin= 6 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.102D-02-0.206D-01 0.202D-01-0.105D+00 0.484D+00 0.622D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.855D-01 0.914D+00 Coeff: -0.102D-02-0.206D-01 0.202D-01-0.105D+00 0.484D+00 0.622D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=4.64D-03 DE=-4.67D-06 OVMax= 9.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 9.89D-01 1.29D+00 2.58D-01 1.01D+00 2.13D+00 CP: 1.30D+00 E= -3665.90950566640 Delta-E= -0.000001261076 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90950566640 IErMin= 7 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.649D-01 0.204D-01-0.889D-01 0.197D+00 0.410D+00 Coeff-Com: 0.525D+00 Coeff: 0.207D-02-0.649D-01 0.204D-01-0.889D-01 0.197D+00 0.410D+00 Coeff: 0.525D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.73D-03 DE=-1.26D-06 OVMax= 8.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 9.89D-01 1.31D+00 2.79D-01 1.13D+00 2.56D+00 CP: 1.71D+00 1.28D+00 E= -3665.90950635706 Delta-E= -0.000000690658 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90950635706 IErMin= 8 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 6.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.192D-01-0.400D-02 0.329D-01-0.224D+00-0.364D+00 Coeff-Com: 0.188D+00 0.139D+01 Coeff: 0.213D-02-0.192D-01-0.400D-02 0.329D-01-0.224D+00-0.364D+00 Coeff: 0.188D+00 0.139D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=8.38D-03 DE=-6.91D-07 OVMax= 2.11D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 9.88D-01 1.36D+00 3.24D-01 1.40D+00 3.00D+00 CP: 2.76D+00 2.81D+00 2.10D+00 E= -3665.90950772288 Delta-E= -0.000001365817 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90950772288 IErMin= 9 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03 0.328D-01-0.162D-01 0.873D-01-0.296D+00-0.659D+00 Coeff-Com: -0.252D+00 0.114D+01 0.964D+00 Coeff: 0.384D-03 0.328D-01-0.162D-01 0.873D-01-0.296D+00-0.659D+00 Coeff: -0.252D+00 0.114D+01 0.964D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=9.32D-03 DE=-1.37D-06 OVMax= 2.41D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 9.88D-01 1.42D+00 3.75D-01 1.71D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.84D+00 E= -3665.90950891758 Delta-E= -0.000001194709 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90950891758 IErMin=10 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.595D-01-0.119D-01 0.633D-01-0.104D+00-0.454D+00 Coeff-Com: -0.490D+00-0.356D-01 0.119D+01 0.780D+00 Coeff: -0.161D-02 0.595D-01-0.119D-01 0.633D-01-0.104D+00-0.454D+00 Coeff: -0.490D+00-0.356D-01 0.119D+01 0.780D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=1.12D-02 DE=-1.19D-06 OVMax= 2.79D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 9.87D-01 1.49D+00 4.36D-01 2.06D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.39D+00 E= -3665.90950985787 Delta-E= -0.000000940289 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90950985787 IErMin=11 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.146D-01 0.566D-02-0.177D-01 0.116D+00 0.952D-01 Coeff-Com: -0.128D+00-0.621D+00 0.162D+00 0.406D+00 0.968D+00 Coeff: -0.108D-02 0.146D-01 0.566D-02-0.177D-01 0.116D+00 0.952D-01 Coeff: -0.128D+00-0.621D+00 0.162D+00 0.406D+00 0.968D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=6.50D-03 DE=-9.40D-07 OVMax= 1.48D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 4.95D-06 CP: 9.86D-01 1.53D+00 4.70D-01 2.24D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.61D+00 E= -3665.90951014549 Delta-E= -0.000000287620 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90951014549 IErMin=12 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-04-0.258D-01 0.102D-01-0.455D-01 0.144D+00 0.345D+00 Coeff-Com: 0.195D+00-0.424D+00-0.592D+00-0.175D+00 0.739D+00 0.829D+00 Coeff: 0.803D-04-0.258D-01 0.102D-01-0.455D-01 0.144D+00 0.345D+00 Coeff: 0.195D+00-0.424D+00-0.592D+00-0.175D+00 0.739D+00 0.829D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.97D-03 DE=-2.88D-07 OVMax= 8.93D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 9.86D-01 1.56D+00 4.91D-01 2.35D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.97D+00 2.68D+00 E= -3665.90951022456 Delta-E= -0.000000079069 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90951022456 IErMin=13 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.165D-01 0.306D-02-0.168D-01 0.511D-01 0.170D+00 Coeff-Com: 0.135D+00-0.908D-01-0.359D+00-0.192D+00 0.183D+00 0.448D+00 Coeff-Com: 0.685D+00 Coeff: 0.270D-03-0.165D-01 0.306D-02-0.168D-01 0.511D-01 0.170D+00 Coeff: 0.135D+00-0.908D-01-0.359D+00-0.192D+00 0.183D+00 0.448D+00 Coeff: 0.685D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=8.47D-04 DE=-7.91D-08 OVMax= 1.99D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 9.86D-01 1.57D+00 4.95D-01 2.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.06D+00 3.00D+00 1.15D+00 E= -3665.90951023147 Delta-E= -0.000000006912 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90951023147 IErMin=14 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.454D-02-0.327D-03-0.596D-03 0.259D-02 0.369D-01 Coeff-Com: 0.415D-01 0.212D-01-0.104D+00-0.814D-01-0.106D-01 0.130D+00 Coeff-Com: 0.369D+00 0.601D+00 Coeff: 0.118D-03-0.454D-02-0.327D-03-0.596D-03 0.259D-02 0.369D-01 Coeff: 0.415D-01 0.212D-01-0.104D+00-0.814D-01-0.106D-01 0.130D+00 Coeff: 0.369D+00 0.601D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.03D-04 DE=-6.91D-09 OVMax= 5.33D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 9.86D-01 1.57D+00 4.96D-01 2.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.07D+00 3.00D+00 1.19D+00 1.44D+00 E= -3665.90951023238 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90951023238 IErMin=15 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-04 0.524D-02-0.231D-02 0.100D-01-0.292D-01-0.634D-01 Coeff-Com: -0.368D-01 0.814D-01 0.103D+00 0.242D-01-0.124D+00-0.124D+00 Coeff-Com: -0.721D-02 0.636D+00 0.528D+00 Coeff: -0.423D-04 0.524D-02-0.231D-02 0.100D-01-0.292D-01-0.634D-01 Coeff: -0.368D-01 0.814D-01 0.103D+00 0.242D-01-0.124D+00-0.124D+00 Coeff: -0.721D-02 0.636D+00 0.528D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.84D-04 DE=-9.06D-10 OVMax= 4.83D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 9.86D-01 1.57D+00 4.97D-01 2.38D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.09D+00 3.00D+00 1.21D+00 1.98D+00 1.37D+00 E= -3665.90951023352 Delta-E= -0.000000001138 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90951023352 IErMin=16 ErrMin= 9.41D-07 ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.351D-02-0.366D-03 0.285D-02-0.796D-02-0.315D-01 Coeff-Com: -0.280D-01 0.144D-01 0.721D-01 0.375D-01-0.385D-01-0.909D-01 Coeff-Com: -0.142D+00-0.587D-01 0.126D+00 0.114D+01 Coeff: -0.672D-04 0.351D-02-0.366D-03 0.285D-02-0.796D-02-0.315D-01 Coeff: -0.280D-01 0.144D-01 0.721D-01 0.375D-01-0.385D-01-0.909D-01 Coeff: -0.142D+00-0.587D-01 0.126D+00 0.114D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=1.31D-04 DE=-1.14D-09 OVMax= 3.53D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 9.86D-01 1.57D+00 4.97D-01 2.38D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.10D+00 3.00D+00 1.22D+00 2.45D+00 1.83D+00 CP: 1.45D+00 E= -3665.90951023402 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90951023402 IErMin=17 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-05-0.135D-02 0.918D-03-0.388D-02 0.113D-01 0.175D-01 Coeff-Com: 0.814D-02-0.320D-01-0.223D-01 0.160D-02 0.441D-01 0.294D-01 Coeff-Com: -0.394D-01-0.317D+00-0.207D+00 0.393D+00 0.112D+01 Coeff: -0.703D-05-0.135D-02 0.918D-03-0.388D-02 0.113D-01 0.175D-01 Coeff: 0.814D-02-0.320D-01-0.223D-01 0.160D-02 0.441D-01 0.294D-01 Coeff: -0.394D-01-0.317D+00-0.207D+00 0.393D+00 0.112D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=1.78D-05 DE=-4.99D-10 OVMax= 3.16D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 9.38D-08 CP: 9.86D-01 1.57D+00 4.97D-01 2.38D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.10D+00 3.00D+00 1.21D+00 2.66D+00 2.01D+00 CP: 1.84D+00 2.41D+00 E= -3665.90951023440 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90951023440 IErMin=18 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 8.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.898D-03 0.305D-03-0.153D-02 0.431D-02 0.901D-02 Coeff-Com: 0.631D-02-0.115D-01-0.158D-01-0.496D-02 0.185D-01 0.219D-01 Coeff-Com: 0.147D-01-0.652D-01-0.689D-01-0.843D-01 0.258D+00 0.920D+00 Coeff: 0.101D-04-0.898D-03 0.305D-03-0.153D-02 0.431D-02 0.901D-02 Coeff: 0.631D-02-0.115D-01-0.158D-01-0.496D-02 0.185D-01 0.219D-01 Coeff: 0.147D-01-0.652D-01-0.689D-01-0.843D-01 0.258D+00 0.920D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.36D-05 DE=-3.87D-10 OVMax= 1.49D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 9.86D-01 1.57D+00 4.97D-01 2.38D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.10D+00 3.00D+00 1.20D+00 2.70D+00 2.04D+00 CP: 2.01D+00 3.00D+00 1.64D+00 E= -3665.90951023450 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90951023450 IErMin=19 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-05-0.330D-03 0.563D-04-0.339D-03 0.758D-03 0.260D-02 Coeff-Com: 0.262D-02-0.193D-02-0.586D-02-0.347D-02 0.405D-02 0.795D-02 Coeff-Com: 0.144D-01 0.140D-01-0.491D-02-0.106D+00-0.611D-01 0.462D+00 Coeff-Com: 0.675D+00 Coeff: 0.821D-05-0.330D-03 0.563D-04-0.339D-03 0.758D-03 0.260D-02 Coeff: 0.262D-02-0.193D-02-0.586D-02-0.347D-02 0.405D-02 0.795D-02 Coeff: 0.144D-01 0.140D-01-0.491D-02-0.106D+00-0.611D-01 0.462D+00 Coeff: 0.675D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.84D-06 DE=-9.91D-11 OVMax= 1.06D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 9.86D-01 1.57D+00 4.97D-01 2.38D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.10D+00 3.00D+00 1.21D+00 2.74D+00 2.09D+00 CP: 2.14D+00 3.00D+00 2.17D+00 2.31D+00 E= -3665.90951023447 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90951023450 IErMin=20 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-05 0.446D-03-0.129D-03 0.757D-03-0.241D-02-0.462D-02 Coeff-Com: -0.276D-02 0.613D-02 0.823D-02 0.147D-02-0.999D-02-0.131D-01 Coeff-Com: -0.116D-01 0.365D-01 0.430D-01 0.724D-01-0.205D+00-0.828D+00 Coeff-Com: 0.347D+00 0.156D+01 Coeff: -0.313D-05 0.446D-03-0.129D-03 0.757D-03-0.241D-02-0.462D-02 Coeff: -0.276D-02 0.613D-02 0.823D-02 0.147D-02-0.999D-02-0.131D-01 Coeff: -0.116D-01 0.365D-01 0.430D-01 0.724D-01-0.205D+00-0.828D+00 Coeff: 0.347D+00 0.156D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=1.83D-05 DE= 2.91D-11 OVMax= 2.74D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90951023475 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023475 IErMin=20 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.316D-04 0.106D-04 0.163D-03 0.188D-03-0.300D-03 Coeff-Com: -0.827D-03 0.107D-02 0.534D-03 0.885D-03-0.199D-02-0.793D-02 Coeff-Com: -0.171D-01-0.526D-02 0.598D-01 0.565D-01-0.319D+00-0.218D+00 Coeff-Com: 0.264D+00 0.119D+01 Coeff: -0.187D-05 0.316D-04 0.106D-04 0.163D-03 0.188D-03-0.300D-03 Coeff: -0.827D-03 0.107D-02 0.534D-03 0.885D-03-0.199D-02-0.793D-02 Coeff: -0.171D-01-0.526D-02 0.598D-01 0.565D-01-0.319D+00-0.218D+00 Coeff: 0.264D+00 0.119D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.28D-05 DE=-2.74D-10 OVMax= 1.98D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 E= -3665.90951023489 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023489 IErMin=20 ErrMin= 4.47D-07 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.157D-03 0.856D-03 0.141D-02 0.396D-03-0.246D-02 Coeff-Com: -0.149D-02-0.710D-04 0.465D-02 0.450D-02 0.407D-02-0.216D-01 Coeff-Com: -0.241D-01-0.257D-01 0.168D+00 0.448D+00-0.481D+00-0.119D+01 Coeff-Com: 0.100D+01 0.111D+01 Coeff: -0.119D-03-0.157D-03 0.856D-03 0.141D-02 0.396D-03-0.246D-02 Coeff: -0.149D-02-0.710D-04 0.465D-02 0.450D-02 0.407D-02-0.216D-01 Coeff: -0.241D-01-0.257D-01 0.168D+00 0.448D+00-0.481D+00-0.119D+01 Coeff: 0.100D+01 0.111D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=1.99D-05 DE=-1.38D-10 OVMax= 3.07D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 2.58D+00 E= -3665.90951023509 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023509 IErMin=20 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.221D-03-0.686D-03-0.279D-03 0.540D-03 0.247D-03 Coeff-Com: -0.480D-03 0.324D-03 0.296D-02 0.151D-01 0.222D-01 0.903D-03 Coeff-Com: -0.107D+00-0.603D-01 0.956D+00 0.112D+00-0.140D+01-0.160D+01 Coeff-Com: 0.101D+01 0.205D+01 Coeff: 0.318D-04-0.221D-03-0.686D-03-0.279D-03 0.540D-03 0.247D-03 Coeff: -0.480D-03 0.324D-03 0.296D-02 0.151D-01 0.222D-01 0.903D-03 Coeff: -0.107D+00-0.603D-01 0.956D+00 0.112D+00-0.140D+01-0.160D+01 Coeff: 0.101D+01 0.205D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.91D-05 DE=-2.03D-10 OVMax= 7.36D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 3.00D+00 2.72D+00 E= -3665.90951023552 Delta-E= -0.000000000434 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023552 IErMin=20 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03-0.558D-03 0.191D-02 0.257D-02-0.329D-02-0.435D-02 Coeff-Com: -0.604D-02 0.270D-02 0.271D-01 0.792D-01 0.367D-01-0.192D+00 Coeff-Com: -0.372D+00 0.763D+00 0.982D+00 0.788D-01-0.316D+01-0.116D+01 Coeff-Com: 0.152D+01 0.240D+01 Coeff: -0.427D-03-0.558D-03 0.191D-02 0.257D-02-0.329D-02-0.435D-02 Coeff: -0.604D-02 0.270D-02 0.271D-01 0.792D-01 0.367D-01-0.192D+00 Coeff: -0.372D+00 0.763D+00 0.982D+00 0.788D-01-0.316D+01-0.116D+01 Coeff: 0.152D+01 0.240D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.26D-04 DE=-4.34D-10 OVMax= 1.87D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90951023648 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023648 IErMin=20 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.204D-02 0.185D-02-0.315D-02-0.414D-02-0.585D-02 Coeff-Com: 0.645D-04 0.119D-01 0.537D-01 0.335D-01-0.789D-01-0.295D+00 Coeff-Com: -0.234D+00 0.772D+00 0.144D+01-0.116D+01-0.208D+01-0.650D+00 Coeff-Com: 0.216D+01 0.103D+01 Coeff: -0.125D-03 0.204D-02 0.185D-02-0.315D-02-0.414D-02-0.585D-02 Coeff: 0.645D-04 0.119D-01 0.537D-01 0.335D-01-0.789D-01-0.295D+00 Coeff: -0.234D+00 0.772D+00 0.144D+01-0.116D+01-0.208D+01-0.650D+00 Coeff: 0.216D+01 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=1.17D-04 DE=-9.62D-10 OVMax= 1.74D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90951023715 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023715 IErMin=20 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 8.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.214D-03 0.592D-03-0.438D-03-0.141D-02-0.139D-02 Coeff-Com: -0.127D-02 0.855D-02 0.423D-02-0.183D-01 0.385D-01-0.228D+00 Coeff-Com: -0.865D-01 0.402D+00 0.776D+00-0.466D+00-0.977D+00 0.357D-01 Coeff-Com: 0.556D+00 0.959D+00 Coeff: 0.316D-04-0.214D-03 0.592D-03-0.438D-03-0.141D-02-0.139D-02 Coeff: -0.127D-02 0.855D-02 0.423D-02-0.183D-01 0.385D-01-0.228D+00 Coeff: -0.865D-01 0.402D+00 0.776D+00-0.466D+00-0.977D+00 0.357D-01 Coeff: 0.556D+00 0.959D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=7.00D-05 DE=-6.68D-10 OVMax= 1.03D-04 Cycle 27 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.59D+00 E= -3665.90951023726 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023726 IErMin=20 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 4.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-04 0.709D-03 0.290D-03 0.128D-02-0.789D-03-0.791D-02 Coeff-Com: -0.197D-01-0.823D-02 0.575D-01 0.109D+00-0.438D+00-0.272D+00 Coeff-Com: 0.397D+00 0.112D+01-0.447D-01-0.847D+00-0.455D+00 0.171D+00 Coeff-Com: 0.577D+00 0.658D+00 Coeff: 0.526D-04 0.709D-03 0.290D-03 0.128D-02-0.789D-03-0.791D-02 Coeff: -0.197D-01-0.823D-02 0.575D-01 0.109D+00-0.438D+00-0.272D+00 Coeff: 0.397D+00 0.112D+01-0.447D-01-0.847D+00-0.455D+00 0.171D+00 Coeff: 0.577D+00 0.658D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=2.97D-05 DE=-1.11D-10 OVMax= 4.48D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.22D+00 E= -3665.90951023732 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023732 IErMin=20 ErrMin= 4.63D-08 ErrMax= 4.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 4.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03 0.378D-03 0.153D-02-0.109D-03-0.431D-02-0.169D-01 Coeff-Com: -0.828D-02 0.429D-01 0.735D-01-0.688D-01-0.196D+00-0.186D+00 Coeff-Com: 0.234D+00 0.453D+00 0.208D+00-0.465D+00-0.282D+00-0.141D+00 Coeff-Com: 0.334D+00 0.102D+01 Coeff: 0.288D-03 0.378D-03 0.153D-02-0.109D-03-0.431D-02-0.169D-01 Coeff: -0.828D-02 0.429D-01 0.735D-01-0.688D-01-0.196D+00-0.186D+00 Coeff: 0.234D+00 0.453D+00 0.208D+00-0.465D+00-0.282D+00-0.141D+00 Coeff: 0.334D+00 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=1.69D-05 DE=-5.28D-11 OVMax= 2.46D-05 Cycle 29 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.40D+00 2.17D+00 E= -3665.90951023725 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90951023732 IErMin=20 ErrMin= 1.98D-08 ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 6.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04 0.414D-03 0.113D-03 0.728D-04-0.391D-02-0.252D-02 Coeff-Com: 0.676D-02 0.735D-02 0.815D-01-0.176D-01-0.178D+00-0.242D+00 Coeff-Com: 0.235D+00 0.391D+00-0.106D+00-0.227D+00-0.288D+00 0.148D-01 Coeff-Com: 0.732D+00 0.597D+00 Coeff: 0.616D-04 0.414D-03 0.113D-03 0.728D-04-0.391D-02-0.252D-02 Coeff: 0.676D-02 0.735D-02 0.815D-01-0.176D-01-0.178D+00-0.242D+00 Coeff: 0.235D+00 0.391D+00-0.106D+00-0.227D+00-0.288D+00 0.148D-01 Coeff: 0.732D+00 0.597D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=5.35D-06 DE= 6.82D-11 OVMax= 7.77D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.47D+00 2.54D+00 1.35D+00 E= -3665.90951023737 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90951023737 IErMin=20 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 3.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.749D-04 0.369D-03-0.371D-03-0.423D-03-0.440D-03 Coeff-Com: -0.561D-02 0.220D-01 0.154D-01-0.177D-01-0.112D+00 0.263D-01 Coeff-Com: 0.120D+00 0.173D-01-0.556D-01-0.115D+00-0.436D-01 0.979D-01 Coeff-Com: 0.223D+00 0.829D+00 Coeff: -0.124D-03-0.749D-04 0.369D-03-0.371D-03-0.423D-03-0.440D-03 Coeff: -0.561D-02 0.220D-01 0.154D-01-0.177D-01-0.112D+00 0.263D-01 Coeff: 0.120D+00 0.173D-01-0.556D-01-0.115D+00-0.436D-01 0.979D-01 Coeff: 0.223D+00 0.829D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=2.61D-06 DE=-1.19D-10 OVMax= 3.67D-06 Cycle 31 Pass 1 IDiag 1: RMSU= 4.34D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.50D+00 2.71D+00 1.55D+00 1.64D+00 E= -3665.90951023728 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90951023737 IErMin=20 ErrMin= 1.27D-08 ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-14 BMatP= 6.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-04-0.162D-03-0.865D-03-0.508D-03 0.131D-02 0.856D-03 Coeff-Com: -0.198D-01 0.997D-03 0.423D-01 0.213D-01-0.310D-01-0.341D-01 Coeff-Com: 0.115D-01 0.172D-01 0.349D-02-0.393D-02-0.115D+00-0.155D-01 Coeff-Com: 0.653D+00 0.469D+00 Coeff: -0.416D-04-0.162D-03-0.865D-03-0.508D-03 0.131D-02 0.856D-03 Coeff: -0.198D-01 0.997D-03 0.423D-01 0.213D-01-0.310D-01-0.341D-01 Coeff: 0.115D-01 0.172D-01 0.349D-02-0.393D-02-0.115D+00-0.155D-01 Coeff: 0.653D+00 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=9.54D-07 DE= 9.09D-11 OVMax= 2.59D-07 SCF Done: E(UB3LYP) = -3665.90951024 A.U. after 31 cycles NFock= 31 Conv=0.44D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2550 S= 0.2106 = 0.000000000000E+00 KE= 3.658216811194D+03 PE=-1.273169954044D+04 EE= 3.390664413652D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2550, after 0.0037 Leave Link 502 at Wed Nov 1 13:50:08 2017, MaxMem= 16106127360 cpu: 4634.1 elap: 289.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Wed Nov 1 13:50:08 2017, MaxMem= 16106127360 cpu: 6.1 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 13:50:08 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 13:50:33 2017, MaxMem= 16106127360 cpu: 384.7 elap: 24.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 7.20122742D-03 6.87892402D-03-3.40484636D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000619880 -0.000789014 0.000296707 2 16 0.000099742 0.000042767 0.000178333 3 16 0.000122125 0.000295814 0.000079594 4 16 0.000250440 0.000002179 0.000051429 5 6 -0.000203165 -0.000045668 -0.000099513 6 6 0.000078024 0.000060929 -0.000039487 7 6 0.000104869 -0.000004792 0.000055275 8 6 -0.000048625 -0.000048036 0.000219880 9 16 -0.000077373 0.000048229 -0.000194059 10 16 0.000117870 -0.000003137 -0.000221846 11 6 0.000081727 0.000062666 -0.000037930 12 6 0.000019160 -0.000004483 -0.000113283 13 16 0.000001739 0.000294592 -0.000140079 14 1 0.000017264 -0.000014786 0.000004571 15 1 0.000013235 -0.000014577 -0.000019159 16 1 -0.000012525 0.000031353 -0.000007229 17 1 -0.000000901 0.000032984 0.000012596 18 1 0.000022127 0.000027296 -0.000023416 19 1 0.000034149 0.000025683 -0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789014 RMS 0.000172310 Leave Link 716 at Wed Nov 1 13:50:33 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 0.000316451 RMS 0.000104091 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 = .10409D-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= -4.23D-05 DEPred=-3.26D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 5.0454D-01 1.5826D-01 Trust test= 1.30D+00 RLast= 5.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00904 0.01762 0.01762 0.02038 0.02038 Eigenvalues --- 0.02039 0.02080 0.02080 0.02118 0.02222 Eigenvalues --- 0.02222 0.02222 0.05652 0.06629 0.06702 Eigenvalues --- 0.07930 0.08296 0.09516 0.10760 0.10986 Eigenvalues --- 0.10990 0.10992 0.13727 0.14300 0.15921 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16516 0.17793 0.22345 0.22346 0.22347 Eigenvalues --- 0.23358 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35075 0.35153 0.35235 0.35251 Eigenvalues --- 0.35258 0.35264 0.36015 0.46994 0.47187 Eigenvalues --- 0.47438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.20215025D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -4.23D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3874774181D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 7.86D-06 Info= 0 Equed=N FErr= 2.50D-13 BErr= 9.47D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.89765 -1.04227 0.14462 Iteration 1 RMS(Cart)= 0.01123412 RMS(Int)= 0.00003590 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 ITry= 1 IFail=0 DXMaxC= 4.48D-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 4.41105 -0.00013 0.00630 -0.00264 0.00366 4.41472 R2 4.40620 -0.00029 0.00315 -0.00356 -0.00041 4.40579 R3 4.40786 -0.00023 0.00406 -0.00312 0.00094 4.40880 R4 4.41121 -0.00013 0.00602 -0.00255 0.00348 4.41469 R5 4.40778 -0.00023 0.00424 -0.00318 0.00107 4.40884 R6 4.40613 -0.00029 0.00311 -0.00355 -0.00045 4.40568 R7 3.21353 -0.00013 0.00099 -0.00085 0.00014 3.21367 R8 3.21106 0.00002 0.00002 0.00029 0.00031 3.21136 R9 3.21193 -0.00003 0.00040 -0.00011 0.00028 3.21221 R10 2.60193 0.00008 -0.00121 0.00075 -0.00046 2.60147 R11 2.05555 0.00003 0.00008 0.00003 0.00012 2.05567 R12 2.60300 -0.00004 -0.00060 0.00015 -0.00045 2.60255 R13 2.05557 0.00001 0.00005 0.00002 0.00006 2.05563 R14 2.60361 -0.00010 -0.00024 -0.00020 -0.00044 2.60317 R15 2.05558 0.00001 0.00003 0.00001 0.00004 2.05562 R16 3.21349 -0.00013 0.00100 -0.00085 0.00015 3.21364 R17 2.05555 0.00003 0.00008 0.00003 0.00011 2.05566 R18 3.21198 -0.00003 0.00039 -0.00011 0.00028 3.21226 R19 2.05557 0.00001 0.00005 0.00002 0.00006 2.05563 R20 3.21106 0.00002 0.00002 0.00029 0.00030 3.21136 R21 2.05558 0.00001 0.00003 0.00001 0.00004 2.05562 A1 1.40217 -0.00008 -0.00139 0.00031 -0.00107 1.40110 A2 1.39738 -0.00018 -0.00355 0.00056 -0.00299 1.39439 A3 1.46160 0.00001 0.00131 -0.00128 0.00002 1.46162 A4 2.36929 -0.00021 -0.00363 -0.00025 -0.00389 2.36541 A5 2.37642 -0.00005 -0.00076 -0.00021 -0.00097 2.37545 A6 1.41109 0.00016 0.00340 -0.00005 0.00334 1.41443 A7 2.37513 -0.00005 -0.00085 -0.00021 -0.00106 2.37407 A8 2.38778 0.00032 0.00527 0.00007 0.00534 2.39312 A9 1.45726 0.00007 0.00015 0.00038 0.00052 1.45778 A10 2.37126 -0.00022 -0.00380 -0.00025 -0.00405 2.36721 A11 1.45869 0.00005 0.00048 -0.00017 0.00030 1.45899 A12 2.38642 0.00031 0.00520 0.00007 0.00528 2.39169 A13 1.39732 -0.00018 -0.00350 0.00055 -0.00296 1.39436 A14 1.40173 -0.00007 -0.00121 0.00031 -0.00090 1.40083 A15 1.41155 0.00016 0.00325 -0.00006 0.00318 1.41473 A16 1.87401 0.00001 -0.00300 0.00203 -0.00097 1.87304 A17 1.87978 -0.00002 -0.00098 0.00046 -0.00053 1.87924 A18 1.87784 -0.00001 -0.00158 0.00093 -0.00067 1.87718 A19 2.10759 -0.00002 0.00231 -0.00138 0.00093 2.10852 A20 2.05498 0.00004 -0.00150 0.00108 -0.00042 2.05456 A21 2.12061 -0.00002 -0.00081 0.00030 -0.00051 2.12010 A22 2.10514 -0.00002 0.00132 -0.00086 0.00045 2.10559 A23 2.05677 0.00003 -0.00086 0.00072 -0.00014 2.05664 A24 2.12126 -0.00001 -0.00046 0.00014 -0.00032 2.12094 A25 2.10395 -0.00001 0.00089 -0.00065 0.00023 2.10418 A26 2.05765 0.00002 -0.00055 0.00057 0.00002 2.05768 A27 2.12158 -0.00001 -0.00034 0.00008 -0.00026 2.12132 A28 2.10757 -0.00002 0.00229 -0.00136 0.00093 2.10850 A29 2.12061 -0.00002 -0.00078 0.00028 -0.00050 2.12010 A30 2.05500 0.00004 -0.00150 0.00108 -0.00042 2.05458 A31 1.87399 0.00001 -0.00292 0.00199 -0.00092 1.87307 A32 1.87785 -0.00001 -0.00163 0.00095 -0.00070 1.87715 A33 2.10515 -0.00001 0.00133 -0.00087 0.00045 2.10560 A34 2.12126 -0.00002 -0.00046 0.00014 -0.00032 2.12094 A35 2.05676 0.00003 -0.00086 0.00072 -0.00014 2.05663 A36 2.10395 -0.00001 0.00088 -0.00064 0.00023 2.10418 A37 2.12158 -0.00001 -0.00033 0.00007 -0.00025 2.12133 A38 2.05765 0.00002 -0.00055 0.00057 0.00002 2.05767 A39 1.87979 -0.00002 -0.00097 0.00045 -0.00052 1.87927 D1 -2.42838 0.00005 -0.00102 -0.00037 -0.00139 -2.42977 D2 2.41836 -0.00016 -0.00525 -0.00018 -0.00543 2.41293 D3 -0.00380 0.00001 -0.00194 -0.00021 -0.00215 -0.00595 D4 1.19724 -0.00014 -0.00391 -0.00071 -0.00462 1.19262 D5 -1.20790 0.00009 -0.00199 0.00070 -0.00129 -1.20919 D6 2.42000 -0.00002 -0.00465 -0.00100 -0.00565 2.41435 D7 -2.44283 -0.00022 -0.00858 -0.00047 -0.00906 -2.45189 D8 1.19207 0.00003 -0.00551 0.00050 -0.00501 1.18706 D9 -1.21592 -0.00013 -0.00672 -0.00083 -0.00755 -1.22347 D10 -0.00767 0.00003 -0.00428 -0.00051 -0.00479 -0.01246 D11 -2.40989 0.00014 0.00907 0.00114 0.01020 -2.39968 D12 2.44737 0.00022 0.01052 0.00089 0.01142 2.45879 D13 -1.18539 0.00006 0.00908 -0.00005 0.00904 -1.17635 D14 0.01129 -0.00005 0.00627 0.00073 0.00699 0.01828 D15 1.22194 0.00009 0.00914 0.00040 0.00954 1.23148 D16 0.00370 -0.00001 0.00193 0.00022 0.00215 0.00585 D17 1.20914 -0.00010 0.00174 -0.00068 0.00107 1.21021 D18 -1.19641 0.00014 0.00388 0.00072 0.00459 -1.19182 D19 -2.41636 0.00015 0.00508 0.00019 0.00527 -2.41109 D20 2.42983 -0.00005 0.00104 0.00038 0.00142 2.43126 D21 1.18640 -0.00006 -0.00924 0.00008 -0.00917 1.17723 D22 -1.22062 -0.00009 -0.00935 -0.00040 -0.00974 -1.23036 D23 -0.01139 0.00005 -0.00628 -0.00072 -0.00699 -0.01838 D24 2.41193 -0.00014 -0.00927 -0.00113 -0.01039 2.40155 D25 -2.44584 -0.00022 -0.01051 -0.00088 -0.01140 -2.45724 D26 -1.19213 -0.00002 0.00583 -0.00050 0.00533 -1.18681 D27 0.00761 -0.00003 0.00426 0.00053 0.00479 0.01240 D28 1.21586 0.00014 0.00697 0.00086 0.00783 1.22369 D29 -2.41882 0.00003 0.00479 0.00102 0.00581 -2.41301 D30 2.44407 0.00022 0.00869 0.00049 0.00919 2.45325 D31 0.00344 -0.00001 0.00170 0.00017 0.00186 0.00530 D32 -3.13665 -0.00000 0.00158 0.00073 0.00231 -3.13434 D33 0.00673 -0.00003 0.00374 0.00041 0.00415 0.01088 D34 -3.13142 -0.00000 0.00393 0.00117 0.00510 -3.12632 D35 -0.00965 0.00004 -0.00542 -0.00064 -0.00607 -0.01571 D36 3.12698 0.00000 -0.00542 -0.00203 -0.00745 3.11953 D37 -0.00026 0.00000 -0.00003 0.00003 -0.00000 -0.00026 D38 -3.14026 0.00001 -0.00016 0.00064 0.00047 -3.13978 D39 3.13977 -0.00001 0.00009 -0.00056 -0.00046 3.13931 D40 -0.00023 0.00000 -0.00004 0.00005 0.00001 -0.00021 D41 -0.00025 0.00000 -0.00002 0.00003 0.00001 -0.00024 D42 3.13621 -0.00004 -0.00002 -0.00139 -0.00142 3.13479 D43 -3.13669 0.00004 -0.00003 0.00147 0.00144 -3.13524 D44 -0.00023 0.00000 -0.00003 0.00005 0.00002 -0.00022 D45 -0.00016 -0.00000 -0.00005 0.00005 -0.00000 -0.00016 D46 -3.13823 0.00003 0.00000 0.00097 0.00098 -3.13726 D47 3.13786 -0.00003 -0.00025 -0.00073 -0.00098 3.13688 D48 -0.00021 0.00000 -0.00020 0.00019 -0.00000 -0.00021 D49 -0.00306 0.00001 -0.00166 -0.00021 -0.00186 -0.00492 D50 3.13700 -0.00000 -0.00153 -0.00079 -0.00232 3.13467 D51 0.01000 -0.00004 0.00545 0.00060 0.00605 0.01605 D52 -3.12664 -0.00000 0.00545 0.00197 0.00743 -3.11921 D53 -0.00650 0.00003 -0.00366 -0.00049 -0.00415 -0.01065 D54 3.13170 -0.00000 -0.00372 -0.00138 -0.00509 3.12660 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.044784 0.001800 NO RMS Displacement 0.011227 0.001200 NO Predicted change in Energy=-1.090044D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 13:50:33 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.270651 26.005273 -4.487256 2 16 0 20.954656 26.882374 -6.541644 3 16 0 19.615887 24.266325 -5.895435 4 16 0 18.251069 26.893174 -5.246190 5 6 0 22.464519 27.625753 -6.297201 6 6 0 17.504008 27.666422 -3.929598 7 6 0 20.017497 22.803360 -5.129710 8 6 0 23.058097 27.624730 -5.055106 9 16 0 22.299167 26.880385 -3.727713 10 16 0 19.591869 26.895099 -2.440153 11 6 0 18.097844 27.667406 -2.686994 12 6 0 20.610345 22.803338 -3.886270 13 16 0 20.952663 24.266278 -3.092223 14 1 0 19.795246 21.876642 -5.654192 15 1 0 20.877728 21.876600 -3.383333 16 1 0 17.635563 28.163040 -1.836148 17 1 0 16.551188 28.161074 -4.104956 18 1 0 24.022717 28.098356 -4.886230 19 1 0 22.939282 28.100396 -7.153150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.336168 0.000000 3 S 2.331442 3.008920 0.000000 4 S 2.333037 2.997950 3.030608 0.000000 5 C 3.273365 1.700603 4.422880 4.403914 0.000000 6 C 3.274861 4.398236 4.459283 1.699831 5.496714 7 C 3.275527 4.417033 1.699380 4.456503 5.532307 8 C 3.273370 2.680551 4.881992 4.866129 1.376640 9 S 2.336152 3.118641 4.328085 4.323545 2.680519 10 S 2.333059 4.321987 4.341659 3.109918 4.864442 11 C 3.274861 4.861684 4.915882 2.678132 5.665967 12 C 3.275509 4.879354 2.676943 4.913484 5.701424 13 S 2.331386 4.329257 3.105635 4.340365 4.882997 14 H 4.316635 5.214323 2.408517 5.264651 6.371087 15 H 4.316610 5.919343 3.689673 5.961173 6.637868 16 H 4.316020 5.898998 5.965223 3.690500 6.596097 17 H 4.316021 5.192595 5.269465 2.408231 6.329296 18 H 4.314878 3.692154 5.926474 5.907111 2.154570 19 H 4.314872 2.407541 5.227513 5.203194 1.087811 6 7 8 9 10 6 C 0.000000 7 C 5.604219 0.000000 8 C 5.667134 5.700564 0.000000 9 S 4.863349 4.877883 1.700587 0.000000 10 S 2.678162 4.914998 4.402849 2.997914 0.000000 11 C 1.377210 5.771557 5.496716 4.399274 1.699852 12 C 5.770684 1.377538 5.532042 4.415832 4.457696 13 S 4.914815 2.676941 4.423230 3.008401 3.031115 14 H 6.461080 1.087788 6.636687 5.917633 5.962912 15 H 6.723275 2.156087 6.371015 5.213152 5.265772 16 H 2.155567 6.726614 6.328929 5.193499 2.408242 17 H 1.087795 6.463011 6.597751 5.900995 3.690529 18 H 6.602672 6.643647 1.087810 2.407537 5.202262 19 H 6.334179 6.378850 2.154568 3.692125 5.905104 11 12 13 14 15 11 C 0.000000 12 C 5.604469 0.000000 13 S 4.458909 1.699378 0.000000 14 H 6.724461 2.156084 3.689669 0.000000 15 H 6.461119 1.087788 2.408510 2.515664 0.000000 16 H 1.087795 6.463647 5.269311 7.665540 7.240493 17 H 2.155567 6.725319 5.963896 7.240037 7.663830 18 H 6.334545 6.378199 5.227668 7.561151 7.131613 19 H 6.601026 6.644944 5.927752 7.132107 7.562880 16 17 18 19 16 H 0.000000 17 H 2.514630 0.000000 18 H 7.078341 7.512527 0.000000 19 H 7.510251 7.078341 2.512521 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4193852 0.4101678 0.3555901 Leave Link 202 at Wed Nov 1 13:50:33 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 2016.5577764041 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 13:50:33 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 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 13:50:34 2017, MaxMem= 16106127360 cpu: 9.1 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 13:50:34 2017, MaxMem= 16106127360 cpu: 1.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.006456 -0.007833 0.002649 Rot= 1.000000 -0.000001 0.000004 -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 = 0.2552 S= 0.2108 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= -3665.90799525831 Leave Link 401 at Wed Nov 1 13:50:37 2017, MaxMem= 16106127360 cpu: 49.3 elap: 3.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -3665.90929028818 DIIS: error= 7.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90929028818 IErMin= 1 ErrMin= 7.69D-04 ErrMax= 7.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 5.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.69D-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=2.18D-04 MaxDP=3.14D-02 OVMax= 4.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-04 CP: 9.98D-01 E= -3665.90951344627 Delta-E= -0.000223158093 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90951344627 IErMin= 2 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 5.01D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.179D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D-01 0.982D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=5.22D-02 DE=-2.23D-04 OVMax= 6.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-04 CP: 9.94D-01 1.25D+00 E= -3665.90923991614 Delta-E= 0.000273530135 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90951344627 IErMin= 2 ErrMin= 3.39D-04 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 3.61D-05 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: -0.381D-01 0.925D+00 0.113D+00 Coeff-En: 0.000D+00 0.925D+00 0.750D-01 Coeff: -0.619D-02 0.925D+00 0.812D-01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=3.22D-02 DE= 2.74D-04 OVMax= 3.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 9.97D-01 1.10D+00 4.12D-01 E= -3665.90950287080 Delta-E= -0.000262954658 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90951344627 IErMin= 2 ErrMin= 3.39D-04 ErrMax= 6.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.61D-05 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: -0.332D-01 0.603D+00-0.312D-01 0.461D+00 Coeff-En: 0.000D+00 0.629D+00 0.000D+00 0.371D+00 Coeff: -0.949D-02 0.621D+00-0.891D-02 0.397D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.64D-05 MaxDP=9.72D-03 DE=-2.63D-04 OVMax= 2.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.98D-01 1.11D+00 1.73D-01 5.82D-01 E= -3665.90952389849 Delta-E= -0.000021027688 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.90952389849 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.101D-01 0.128D+00 0.997D-02 0.184D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.106D+00 0.894D+00 Coeff: -0.101D-01 0.128D+00 0.996D-02 0.184D+00 0.688D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.75D-03 DE=-2.10D-05 OVMax= 7.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.40D-06 CP: 9.97D-01 1.14D+00 2.49D-01 6.48D-01 1.14D+00 E= -3665.90952527522 Delta-E= -0.000001376733 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90952527522 IErMin= 6 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 5.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03-0.346D-01 0.205D-01 0.150D-01 0.408D+00 0.591D+00 Coeff: -0.238D-03-0.346D-01 0.205D-01 0.150D-01 0.408D+00 0.591D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.28D-03 DE=-1.38D-06 OVMax= 5.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 9.97D-01 1.15D+00 2.87D-01 6.95D-01 1.51D+00 CP: 1.20D+00 E= -3665.90952562357 Delta-E= -0.000000348347 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90952562357 IErMin= 7 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.492D-01 0.133D-01-0.292D-01 0.123D+00 0.310D+00 Coeff-Com: 0.630D+00 Coeff: 0.201D-02-0.492D-01 0.133D-01-0.292D-01 0.123D+00 0.310D+00 Coeff: 0.630D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.98D-03 DE=-3.48D-07 OVMax= 5.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 9.97D-01 1.16D+00 3.19D-01 7.18D-01 1.78D+00 CP: 1.59D+00 1.41D+00 E= -3665.90952582480 Delta-E= -0.000000201233 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90952582480 IErMin= 8 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.218D-01 0.183D-02-0.306D-01-0.110D+00-0.110D+00 Coeff-Com: 0.473D+00 0.796D+00 Coeff: 0.188D-02-0.218D-01 0.183D-02-0.306D-01-0.110D+00-0.110D+00 Coeff: 0.473D+00 0.796D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.83D-03 DE=-2.01D-07 OVMax= 7.30D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 9.97D-01 1.17D+00 3.63D-01 7.51D-01 2.16D+00 CP: 2.17D+00 2.47D+00 1.32D+00 E= -3665.90952606580 Delta-E= -0.000000241000 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90952606580 IErMin= 9 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 9.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03 0.172D-01-0.443D-02-0.123D-01-0.188D+00-0.370D+00 Coeff-Com: -0.542D-01 0.775D+00 0.837D+00 Coeff: 0.352D-03 0.172D-01-0.443D-02-0.123D-01-0.188D+00-0.370D+00 Coeff: -0.542D-01 0.775D+00 0.837D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.68D-03 DE=-2.41D-07 OVMax= 9.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 9.97D-01 1.19D+00 4.22D-01 7.87D-01 2.64D+00 CP: 2.96D+00 3.00D+00 2.78D+00 1.70D+00 E= -3665.90952632560 Delta-E= -0.000000259799 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90952632560 IErMin=10 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.374D-01 0.136D-02 0.534D-02-0.451D-01-0.236D+00 Coeff-Com: -0.503D+00-0.493D-01 0.750D+00 0.104D+01 Coeff: -0.144D-02 0.374D-01 0.136D-02 0.534D-02-0.451D-01-0.236D+00 Coeff: -0.503D+00-0.493D-01 0.750D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=4.91D-03 DE=-2.60D-07 OVMax= 1.20D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.96D-01 1.22D+00 5.00D-01 8.05D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90952656197 Delta-E= -0.000000236376 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90952656197 IErMin=11 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03 0.102D-01 0.594D-02 0.547D-02 0.688D-01 0.500D-01 Coeff-Com: -0.205D+00-0.345D+00-0.357D-02 0.442D+00 0.972D+00 Coeff: -0.900D-03 0.102D-01 0.594D-02 0.547D-02 0.688D-01 0.500D-01 Coeff: -0.205D+00-0.345D+00-0.357D-02 0.442D+00 0.972D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.70D-03 DE=-2.36D-07 OVMax= 6.01D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 9.96D-01 1.24D+00 5.42D-01 7.96D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.70D+00 E= -3665.90952664759 Delta-E= -0.000000085620 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90952664759 IErMin=12 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.304D-01 0.537D-02 0.411D-02 0.131D+00 0.326D+00 Coeff-Com: 0.340D+00-0.341D+00-0.858D+00-0.697D+00 0.116D+01 0.960D+00 Coeff: 0.460D-03-0.304D-01 0.537D-02 0.411D-02 0.131D+00 0.326D+00 Coeff: 0.340D+00-0.341D+00-0.858D+00-0.697D+00 0.116D+01 0.960D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.62D-03 DE=-8.56D-08 OVMax= 8.02D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.96D-01 1.26D+00 5.97D-01 7.80D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.63D+00 2.31D+00 E= -3665.90952670793 Delta-E= -0.000000060332 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90952670793 IErMin=13 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.962D-02 0.304D-03 0.258D-02 0.199D-01 0.802D-01 Coeff-Com: 0.132D+00-0.385D-01-0.244D+00-0.289D+00 0.182D+00 0.310D+00 Coeff-Com: 0.855D+00 Coeff: 0.256D-03-0.962D-02 0.304D-03 0.258D-02 0.199D-01 0.802D-01 Coeff: 0.132D+00-0.385D-01-0.244D+00-0.289D+00 0.182D+00 0.310D+00 Coeff: 0.855D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=8.32D-04 DE=-6.03D-08 OVMax= 1.94D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 3.88D-07 CP: 9.96D-01 1.27D+00 6.10D-01 7.73D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.84D+00 2.61D+00 1.21D+00 E= -3665.90952671293 Delta-E= -0.000000005000 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90952671293 IErMin=14 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-04 0.272D-02-0.171D-02 0.110D-02-0.266D-01-0.426D-01 Coeff-Com: -0.950D-02 0.788D-01 0.876D-01 0.883D-03-0.215D+00-0.622D-01 Coeff-Com: 0.574D+00 0.613D+00 Coeff: 0.251D-04 0.272D-02-0.171D-02 0.110D-02-0.266D-01-0.426D-01 Coeff: -0.950D-02 0.788D-01 0.876D-01 0.883D-03-0.215D+00-0.622D-01 Coeff: 0.574D+00 0.613D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.47D-04 DE=-5.00D-09 OVMax= 6.77D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 9.96D-01 1.27D+00 6.14D-01 7.71D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.90D+00 2.71D+00 1.32D+00 1.31D+00 E= -3665.90952671427 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90952671427 IErMin=15 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 9.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.730D-02-0.179D-02-0.161D-03-0.352D-01-0.795D-01 Coeff-Com: -0.707D-01 0.982D-01 0.202D+00 0.134D+00-0.302D+00-0.207D+00 Coeff-Com: 0.161D+00 0.590D+00 0.504D+00 Coeff: -0.102D-03 0.730D-02-0.179D-02-0.161D-03-0.352D-01-0.795D-01 Coeff: -0.707D-01 0.982D-01 0.202D+00 0.134D+00-0.302D+00-0.207D+00 Coeff: 0.161D+00 0.590D+00 0.504D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.30D-04 DE=-1.34D-09 OVMax= 3.89D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 9.96D-01 1.27D+00 6.15D-01 7.68D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.94D+00 2.76D+00 1.39D+00 1.86D+00 1.15D+00 E= -3665.90952671510 Delta-E= -0.000000000832 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90952671510 IErMin=16 ErrMin= 8.34D-07 ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-04 0.128D-02 0.927D-03-0.128D-02 0.592D-02-0.354D-02 Coeff-Com: -0.238D-01-0.115D-01 0.278D-01 0.555D-01 0.517D-02-0.544D-01 Coeff-Com: -0.322D+00-0.191D+00 0.186D+00 0.132D+01 Coeff: -0.696D-04 0.128D-02 0.927D-03-0.128D-02 0.592D-02-0.354D-02 Coeff: -0.238D-01-0.115D-01 0.278D-01 0.555D-01 0.517D-02-0.544D-01 Coeff: -0.322D+00-0.191D+00 0.186D+00 0.132D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.62D-04 DE=-8.32D-10 OVMax= 4.80D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 9.96D-01 1.27D+00 6.17D-01 7.62D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.98D+00 2.82D+00 1.51D+00 2.65D+00 1.85D+00 CP: 1.56D+00 E= -3665.90952671561 Delta-E= -0.000000000512 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90952671561 IErMin=17 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-05-0.154D-02 0.614D-03-0.273D-03 0.113D-01 0.180D-01 Coeff-Com: 0.898D-02-0.303D-01-0.421D-01-0.136D-01 0.841D-01 0.398D-01 Coeff-Com: -0.154D+00-0.217D+00-0.616D-01 0.463D+00 0.895D+00 Coeff: 0.316D-05-0.154D-02 0.614D-03-0.273D-03 0.113D-01 0.180D-01 Coeff: 0.898D-02-0.303D-01-0.421D-01-0.136D-01 0.841D-01 0.398D-01 Coeff: -0.154D+00-0.217D+00-0.616D-01 0.463D+00 0.895D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=2.14D-05 DE=-5.12D-10 OVMax= 1.52D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 9.96D-01 1.27D+00 6.17D-01 7.62D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.98D+00 2.83D+00 1.53D+00 2.89D+00 2.09D+00 CP: 1.92D+00 1.69D+00 E= -3665.90952671567 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90952671567 IErMin=18 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.108D-02 0.202D-03-0.989D-04 0.484D-02 0.974D-02 Coeff-Com: 0.887D-02-0.144D-01-0.272D-01-0.180D-01 0.447D-01 0.327D-01 Coeff-Com: -0.137D-01-0.706D-01-0.667D-01-0.303D-01 0.412D+00 0.729D+00 Coeff: 0.184D-04-0.108D-02 0.202D-03-0.989D-04 0.484D-02 0.974D-02 Coeff: 0.887D-02-0.144D-01-0.272D-01-0.180D-01 0.447D-01 0.327D-01 Coeff: -0.137D-01-0.706D-01-0.667D-01-0.303D-01 0.412D+00 0.729D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.39D-05 DE=-6.00D-11 OVMax= 8.27D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 9.96D-01 1.27D+00 6.18D-01 7.62D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.99D+00 2.83D+00 1.53D+00 2.95D+00 2.16D+00 CP: 2.06D+00 2.21D+00 1.70D+00 E= -3665.90952671577 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3665.90952671577 IErMin=19 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.277D-03 0.266D-04-0.123D-03 0.111D-03 0.157D-02 Coeff-Com: 0.342D-02-0.124D-02-0.589D-02-0.764D-02 0.552D-02 0.887D-02 Coeff-Com: 0.291D-01 0.158D-01-0.190D-01-0.131D+00-0.540D-01 0.375D+00 Coeff-Com: 0.780D+00 Coeff: 0.123D-04-0.277D-03 0.266D-04-0.123D-03 0.111D-03 0.157D-02 Coeff: 0.342D-02-0.124D-02-0.589D-02-0.764D-02 0.552D-02 0.887D-02 Coeff: 0.291D-01 0.158D-01-0.190D-01-0.131D+00-0.540D-01 0.375D+00 Coeff: 0.780D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=9.81D-06 DE=-1.00D-10 OVMax= 7.44D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 9.96D-01 1.27D+00 6.18D-01 7.62D-01 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.99D+00 2.83D+00 1.53D+00 3.00D+00 2.22D+00 CP: 2.17D+00 2.73D+00 2.48D+00 1.83D+00 E= -3665.90952671578 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671578 IErMin=20 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 8.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-05 0.332D-03-0.473D-04 0.150D-04-0.151D-02-0.242D-02 Coeff-Com: -0.162D-02 0.443D-02 0.940D-02 0.575D-02-0.165D-01-0.140D-01 Coeff-Com: -0.799D-02 0.254D-01 0.389D-01 0.570D-01-0.257D+00-0.507D+00 Coeff-Com: 0.184D+00 0.148D+01 Coeff: -0.492D-05 0.332D-03-0.473D-04 0.150D-04-0.151D-02-0.242D-02 Coeff: -0.162D-02 0.443D-02 0.940D-02 0.575D-02-0.165D-01-0.140D-01 Coeff: -0.799D-02 0.254D-01 0.389D-01 0.570D-01-0.257D+00-0.507D+00 Coeff: 0.184D+00 0.148D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=7.96D-06 DE=-1.09D-11 OVMax= 1.29D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90952671582 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671582 IErMin=20 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 5.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-05 0.373D-04 0.565D-04 0.131D-03 0.201D-03-0.535D-03 Coeff-Com: -0.831D-03 0.106D-02 0.173D-02 0.209D-03-0.222D-02-0.127D-01 Coeff-Com: -0.551D-02 0.854D-02 0.478D-01-0.143D-01-0.157D+00-0.133D+00 Coeff-Com: 0.223D+00 0.104D+01 Coeff: -0.248D-05 0.373D-04 0.565D-04 0.131D-03 0.201D-03-0.535D-03 Coeff: -0.831D-03 0.106D-02 0.173D-02 0.209D-03-0.222D-02-0.127D-01 Coeff: -0.551D-02 0.854D-02 0.478D-01-0.143D-01-0.157D+00-0.133D+00 Coeff: 0.223D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=4.46D-06 DE=-3.55D-11 OVMax= 7.00D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 E= -3665.90952671584 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671584 IErMin=20 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.636D-04 0.702D-03 0.858D-03-0.129D-03-0.303D-02 Coeff-Com: -0.385D-02-0.185D-02 0.997D-02 0.729D-02 0.273D-02-0.176D-01 Coeff-Com: -0.244D-01-0.263D-01 0.199D+00 0.323D+00-0.278D+00-0.117D+01 Coeff-Com: 0.967D+00 0.101D+01 Coeff: -0.131D-03 0.636D-04 0.702D-03 0.858D-03-0.129D-03-0.303D-02 Coeff: -0.385D-02-0.185D-02 0.997D-02 0.729D-02 0.273D-02-0.176D-01 Coeff: -0.244D-01-0.263D-01 0.199D+00 0.323D+00-0.278D+00-0.117D+01 Coeff: 0.967D+00 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=7.49D-06 DE=-2.73D-11 OVMax= 1.14D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 2.66D+00 E= -3665.90952671585 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671585 IErMin=20 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.348D-03 0.801D-04 0.162D-02-0.201D-03-0.460D-02 Coeff-Com: -0.660D-02 0.512D-02 0.941D-02 0.384D-01 0.566D-02-0.378D-01 Coeff-Com: -0.145D+00 0.141D+00 0.600D+00 0.185D+00-0.124D+01-0.152D+01 Coeff-Com: 0.515D+00 0.246D+01 Coeff: -0.112D-03 0.348D-03 0.801D-04 0.162D-02-0.201D-03-0.460D-02 Coeff: -0.660D-02 0.512D-02 0.941D-02 0.384D-01 0.566D-02-0.378D-01 Coeff: -0.145D+00 0.141D+00 0.600D+00 0.185D+00-0.124D+01-0.152D+01 Coeff: 0.515D+00 0.246D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=2.11D-05 DE=-8.19D-12 OVMax= 3.11D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 4.46D-07 CP: 1.00D+00 3.00D+00 3.00D+00 E= -3665.90952671588 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671588 IErMin=20 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.195D-03 0.271D-02 0.244D-02-0.124D-02-0.603D-02 Coeff-Com: -0.524D-02 0.267D-02 0.303D-01 0.224D-01-0.763D-02-0.100D+00 Coeff-Com: -0.109D+00 0.140D+00 0.513D+00 0.393D+00-0.236D+01-0.882D+00 Coeff-Com: 0.185D+01 0.152D+01 Coeff: 0.121D-04-0.195D-03 0.271D-02 0.244D-02-0.124D-02-0.603D-02 Coeff: -0.524D-02 0.267D-02 0.303D-01 0.224D-01-0.763D-02-0.100D+00 Coeff: -0.109D+00 0.140D+00 0.513D+00 0.393D+00-0.236D+01-0.882D+00 Coeff: 0.185D+01 0.152D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=2.97D-05 DE=-2.36D-11 OVMax= 4.47D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.53D+00 E= -3665.90952671608 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671608 IErMin=20 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 2.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03 0.139D-02 0.117D-02 0.215D-02-0.142D-03-0.633D-02 Coeff-Com: -0.444D-02-0.166D-01 0.651D-02 0.274D-01 0.667D-01-0.185D+00 Coeff-Com: -0.471D+00 0.176D+00 0.154D+01-0.343D+00-0.132D+01-0.118D+01 Coeff-Com: 0.148D+01 0.124D+01 Coeff: 0.256D-03 0.139D-02 0.117D-02 0.215D-02-0.142D-03-0.633D-02 Coeff: -0.444D-02-0.166D-01 0.651D-02 0.274D-01 0.667D-01-0.185D+00 Coeff: -0.471D+00 0.176D+00 0.154D+01-0.343D+00-0.132D+01-0.118D+01 Coeff: 0.148D+01 0.124D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=3.95D-05 DE=-2.06D-10 OVMax= 5.96D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 7.03D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 2.43D+00 E= -3665.90952671614 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671614 IErMin=20 ErrMin= 9.05D-08 ErrMax= 9.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02-0.182D-02 0.211D-02 0.424D-02 0.310D-02-0.345D-02 Coeff-Com: -0.286D-01-0.139D-01 0.162D-01 0.104D+00 0.340D-01-0.312D+00 Coeff-Com: -0.426D+00 0.237D+00 0.173D+01 0.190D+00-0.177D+01-0.513D+00 Coeff-Com: 0.430D+00 0.132D+01 Coeff: -0.174D-02-0.182D-02 0.211D-02 0.424D-02 0.310D-02-0.345D-02 Coeff: -0.286D-01-0.139D-01 0.162D-01 0.104D+00 0.340D-01-0.312D+00 Coeff: -0.426D+00 0.237D+00 0.173D+01 0.190D+00-0.177D+01-0.513D+00 Coeff: 0.430D+00 0.132D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=2.83D-05 DE=-6.18D-11 OVMax= 4.15D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.91D+00 E= -3665.90952671623 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671623 IErMin=20 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 7.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03-0.587D-04 0.213D-03 0.614D-03-0.196D-03-0.101D-02 Coeff-Com: -0.418D-03-0.147D-02-0.501D-02 0.217D-01 0.296D-01-0.386D-01 Coeff-Com: -0.890D-01 0.382D-01 0.214D+00 0.293D+00-0.379D+00-0.420D+00 Coeff-Com: -0.146D+00 0.148D+01 Coeff: -0.334D-03-0.587D-04 0.213D-03 0.614D-03-0.196D-03-0.101D-02 Coeff: -0.418D-03-0.147D-02-0.501D-02 0.217D-01 0.296D-01-0.386D-01 Coeff: -0.890D-01 0.382D-01 0.214D+00 0.293D+00-0.379D+00-0.420D+00 Coeff: -0.146D+00 0.148D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.48D-05 DE=-8.37D-11 OVMax= 2.13D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.37D+00 2.04D+00 E= -3665.90952671616 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90952671623 IErMin=20 ErrMin= 1.68D-08 ErrMax= 1.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-14 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03-0.185D-03 0.209D-03 0.596D-03 0.458D-02 0.612D-03 Coeff-Com: -0.493D-02-0.199D-01 0.122D-01 0.103D+00 0.500D-01-0.185D+00 Coeff-Com: -0.286D+00 0.112D+00 0.469D+00-0.887D-01-0.237D+00-0.265D+00 Coeff-Com: 0.455D+00 0.880D+00 Coeff: -0.283D-03-0.185D-03 0.209D-03 0.596D-03 0.458D-02 0.612D-03 Coeff: -0.493D-02-0.199D-01 0.122D-01 0.103D+00 0.500D-01-0.185D+00 Coeff: -0.286D+00 0.112D+00 0.469D+00-0.887D-01-0.237D+00-0.265D+00 Coeff: 0.455D+00 0.880D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=2.81D-06 DE= 6.64D-11 OVMax= 4.04D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 9.75D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.46D+00 2.21D+00 1.03D+00 E= -3665.90952671630 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90952671630 IErMin=20 ErrMin= 1.06D-08 ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 6.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04-0.287D-03 0.633D-04 0.230D-02 0.675D-03-0.186D-02 Coeff-Com: -0.865D-02 0.264D-02 0.459D-01 0.294D-01-0.790D-01-0.123D+00 Coeff-Com: 0.112D-01 0.136D+00 0.359D-01-0.131D-01-0.818D-01-0.118D+00 Coeff-Com: 0.366D+00 0.795D+00 Coeff: -0.199D-04-0.287D-03 0.633D-04 0.230D-02 0.675D-03-0.186D-02 Coeff: -0.865D-02 0.264D-02 0.459D-01 0.294D-01-0.790D-01-0.123D+00 Coeff: 0.112D-01 0.136D+00 0.359D-01-0.131D-01-0.818D-01-0.118D+00 Coeff: 0.366D+00 0.795D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.47D-06 DE=-1.41D-10 OVMax= 1.30D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 4.12D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.49D+00 2.25D+00 1.20D+00 1.04D+00 E= -3665.90952671617 Delta-E= 0.000000000130 Rises=F Damp=F DIIS: error= 8.95D-09 at cycle 30 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90952671630 IErMin=20 ErrMin= 8.95D-09 ErrMax= 8.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 2.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.206D-06-0.498D-03 0.346D-03 0.136D-02 0.408D-02 Coeff-Com: -0.717D-02-0.273D-01-0.133D-01 0.424D-01 0.110D+00-0.277D-01 Coeff-Com: -0.177D+00 0.264D-01 0.101D+00 0.119D+00-0.261D+00-0.293D+00 Coeff-Com: 0.246D+00 0.116D+01 Coeff: 0.455D-04-0.206D-06-0.498D-03 0.346D-03 0.136D-02 0.408D-02 Coeff: -0.717D-02-0.273D-01-0.133D-01 0.424D-01 0.110D+00-0.277D-01 Coeff: -0.177D+00 0.264D-01 0.101D+00 0.119D+00-0.261D+00-0.293D+00 Coeff: 0.246D+00 0.116D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.87D-06 DE= 1.30D-10 OVMax= 6.15D-07 Cycle 31 Pass 1 IDiag 1: RMSU= 1.50D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.50D+00 2.23D+00 1.16D+00 1.62D+00 1.52D+00 E= -3665.90952671622 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.48D-09 at cycle 31 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90952671630 IErMin=20 ErrMin= 6.48D-09 ErrMax= 6.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-15 BMatP= 1.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.53D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.53D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.57D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.84D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.590D-03-0.109D-01-0.568D-02 0.245D-01 0.336D-01-0.139D-01 Coeff-Com: -0.523D-01 0.234D-02 0.239D-01 0.434D-01-0.213D-01-0.201D+00 Coeff-Com: -0.214D+00 0.382D+00 0.101D+01 Coeff: -0.590D-03-0.109D-01-0.568D-02 0.245D-01 0.336D-01-0.139D-01 Coeff: -0.523D-01 0.234D-02 0.239D-01 0.434D-01-0.213D-01-0.201D+00 Coeff: -0.214D+00 0.382D+00 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=7.19D-07 DE=-5.18D-11 OVMax= 1.97D-07 SCF Done: E(UB3LYP) = -3665.90952672 A.U. after 31 cycles NFock= 31 Conv=0.39D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2706 S= 0.2215 = 0.000000000000E+00 KE= 3.658217527702D+03 PE=-1.273099303808D+04 EE= 3.390308207260D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2706, after 0.0041 Leave Link 502 at Wed Nov 1 13:55:29 2017, MaxMem= 16106127360 cpu: 4669.3 elap: 292.0 (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 13:55:29 2017, MaxMem= 16106127360 cpu: 6.3 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 13:55:29 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 13:55:55 2017, MaxMem= 16106127360 cpu: 405.1 elap: 25.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.09733594D-02 2.30015360D-02-9.98272422D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000350384 -0.000457802 0.000162868 2 16 0.000216177 0.000037645 0.000343329 3 16 0.000082926 0.000289832 0.000124023 4 16 0.000233083 -0.000052540 0.000135224 5 6 -0.000357067 -0.000047701 -0.000397367 6 6 -0.000008151 0.000075167 -0.000173900 7 6 0.000072341 -0.000057904 -0.000013406 8 6 0.000082258 -0.000052502 0.000528447 9 16 -0.000125593 0.000042197 -0.000382349 10 16 0.000040890 -0.000055146 -0.000267513 11 6 0.000131216 0.000077427 0.000115353 12 6 0.000051629 -0.000056688 -0.000044675 13 16 -0.000049639 0.000287841 -0.000139545 14 1 -0.000013752 0.000004275 0.000009593 15 1 -0.000011069 0.000004170 0.000002172 16 1 -0.000018117 -0.000019011 -0.000002571 17 1 -0.000008261 -0.000017456 0.000014069 18 1 0.000006213 0.000000075 -0.000025629 19 1 0.000025303 -0.000001876 0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528447 RMS 0.000173716 Leave Link 716 at Wed Nov 1 13:55:55 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 0.000301157 RMS 0.000085669 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 = .85669D-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 DE= -1.65D-05 DEPred=-1.09D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3243D-01 Trust test= 1.51D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.01762 0.01762 0.02038 0.02039 Eigenvalues --- 0.02040 0.02080 0.02080 0.02147 0.02222 Eigenvalues --- 0.02222 0.02222 0.05650 0.06619 0.06712 Eigenvalues --- 0.07861 0.08295 0.09508 0.10981 0.10987 Eigenvalues --- 0.10991 0.11142 0.13717 0.14229 0.15568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16160 0.16519 0.22344 0.22345 0.22347 Eigenvalues --- 0.24014 0.35075 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35078 0.35151 0.35251 0.35258 Eigenvalues --- 0.35265 0.35353 0.35933 0.46992 0.47183 Eigenvalues --- 0.48553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.01813024D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.65D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2875998683D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.69D-06 Info= 0 Equed=N FErr= 7.05D-13 BErr= 5.36D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.68532 -0.43658 -0.63479 0.38605 Iteration 1 RMS(Cart)= 0.00780283 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 ITry= 1 IFail=0 DXMaxC= 2.96D-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 4.41472 -0.00020 0.00033 -0.00001 0.00033 4.41504 R2 4.40579 -0.00027 -0.00284 -0.00005 -0.00289 4.40290 R3 4.40880 -0.00023 -0.00175 0.00010 -0.00166 4.40715 R4 4.41469 -0.00020 0.00025 0.00004 0.00029 4.41497 R5 4.40884 -0.00024 -0.00168 0.00007 -0.00161 4.40724 R6 4.40568 -0.00027 -0.00285 -0.00004 -0.00289 4.40279 R7 3.21367 -0.00022 -0.00028 -0.00048 -0.00076 3.21291 R8 3.21136 0.00005 -0.00001 0.00043 0.00042 3.21178 R9 3.21221 -0.00005 -0.00008 0.00012 0.00004 3.21225 R10 2.60147 0.00030 -0.00036 0.00091 0.00054 2.60202 R11 2.05567 0.00000 0.00013 -0.00009 0.00003 2.05570 R12 2.60255 0.00008 -0.00031 0.00031 0.00000 2.60255 R13 2.05563 -0.00000 0.00006 -0.00005 0.00001 2.05564 R14 2.60317 -0.00003 -0.00028 -0.00001 -0.00028 2.60289 R15 2.05562 -0.00001 0.00003 -0.00004 -0.00001 2.05561 R16 3.21364 -0.00022 -0.00028 -0.00048 -0.00076 3.21288 R17 2.05566 0.00000 0.00012 -0.00009 0.00003 2.05570 R18 3.21226 -0.00005 -0.00009 0.00012 0.00003 3.21229 R19 2.05563 -0.00000 0.00006 -0.00005 0.00001 2.05564 R20 3.21136 0.00004 -0.00001 0.00043 0.00041 3.21177 R21 2.05562 -0.00001 0.00003 -0.00004 -0.00001 2.05561 A1 1.40110 -0.00002 -0.00119 0.00055 -0.00064 1.40046 A2 1.39439 -0.00005 -0.00248 0.00059 -0.00189 1.39250 A3 1.46162 -0.00005 0.00026 -0.00095 -0.00070 1.46092 A4 2.36541 -0.00011 -0.00265 -0.00027 -0.00292 2.36249 A5 2.37545 -0.00003 -0.00053 -0.00025 -0.00078 2.37467 A6 1.41443 0.00008 0.00187 0.00038 0.00225 1.41668 A7 2.37407 -0.00003 -0.00059 -0.00024 -0.00083 2.37323 A8 2.39312 0.00014 0.00412 -0.00021 0.00391 2.39703 A9 1.45778 0.00004 0.00119 -0.00045 0.00073 1.45851 A10 2.36721 -0.00011 -0.00276 -0.00027 -0.00302 2.36419 A11 1.45899 0.00001 0.00082 -0.00058 0.00023 1.45922 A12 2.39169 0.00014 0.00407 -0.00020 0.00387 2.39556 A13 1.39436 -0.00005 -0.00245 0.00058 -0.00187 1.39249 A14 1.40083 -0.00001 -0.00106 0.00052 -0.00053 1.40030 A15 1.41473 0.00007 0.00177 0.00038 0.00214 1.41687 A16 1.87304 0.00012 -0.00049 0.00112 0.00064 1.87368 A17 1.87924 0.00003 -0.00070 0.00058 -0.00012 1.87912 A18 1.87718 0.00006 -0.00061 0.00069 0.00006 1.87724 A19 2.10852 -0.00010 0.00034 -0.00065 -0.00031 2.10822 A20 2.05456 0.00007 -0.00004 0.00040 0.00036 2.05492 A21 2.12010 0.00002 -0.00030 0.00025 -0.00005 2.12005 A22 2.10559 -0.00006 0.00014 -0.00040 -0.00026 2.10533 A23 2.05664 0.00004 0.00002 0.00022 0.00024 2.05688 A24 2.12094 0.00002 -0.00016 0.00018 0.00003 2.12097 A25 2.10418 -0.00005 0.00008 -0.00036 -0.00029 2.10389 A26 2.05768 0.00002 0.00004 0.00016 0.00020 2.05788 A27 2.12132 0.00002 -0.00012 0.00020 0.00009 2.12141 A28 2.10850 -0.00009 0.00034 -0.00063 -0.00030 2.10820 A29 2.12010 0.00002 -0.00029 0.00024 -0.00005 2.12005 A30 2.05458 0.00007 -0.00004 0.00039 0.00035 2.05493 A31 1.87307 0.00012 -0.00046 0.00110 0.00064 1.87371 A32 1.87715 0.00006 -0.00063 0.00070 0.00005 1.87720 A33 2.10560 -0.00006 0.00014 -0.00041 -0.00027 2.10534 A34 2.12094 0.00002 -0.00016 0.00018 0.00003 2.12097 A35 2.05663 0.00004 0.00002 0.00022 0.00024 2.05687 A36 2.10418 -0.00005 0.00007 -0.00036 -0.00029 2.10389 A37 2.12133 0.00002 -0.00011 0.00019 0.00009 2.12141 A38 2.05767 0.00002 0.00004 0.00016 0.00020 2.05787 A39 1.87927 0.00003 -0.00070 0.00058 -0.00012 1.87915 D1 -2.42977 0.00001 -0.00131 0.00003 -0.00128 -2.43105 D2 2.41293 -0.00008 -0.00379 -0.00019 -0.00397 2.40895 D3 -0.00595 0.00000 -0.00162 -0.00006 -0.00168 -0.00763 D4 1.19262 -0.00008 -0.00368 -0.00012 -0.00380 1.18882 D5 -1.20919 0.00007 -0.00056 0.00011 -0.00046 -1.20965 D6 2.41435 -0.00004 -0.00422 -0.00040 -0.00463 2.40972 D7 -2.45189 -0.00010 -0.00687 0.00007 -0.00681 -2.45870 D8 1.18706 0.00005 -0.00356 0.00029 -0.00327 1.18380 D9 -1.22347 -0.00008 -0.00562 -0.00027 -0.00590 -1.22936 D10 -0.01246 0.00001 -0.00363 -0.00011 -0.00374 -0.01620 D11 -2.39968 0.00009 0.00754 0.00043 0.00797 -2.39171 D12 2.45879 0.00011 0.00873 0.00000 0.00873 2.46752 D13 -1.17635 0.00000 0.00662 -0.00020 0.00643 -1.16992 D14 0.01828 -0.00001 0.00528 0.00015 0.00543 0.02371 D15 1.23148 0.00004 0.00688 0.00015 0.00702 1.23850 D16 0.00585 -0.00000 0.00162 0.00006 0.00168 0.00753 D17 1.21021 -0.00007 0.00040 -0.00007 0.00033 1.21054 D18 -1.19182 0.00008 0.00367 0.00011 0.00378 -1.18805 D19 -2.41109 0.00007 0.00368 0.00019 0.00387 -2.40722 D20 2.43126 -0.00001 0.00134 -0.00003 0.00131 2.43256 D21 1.17723 -0.00000 -0.00672 0.00023 -0.00650 1.17073 D22 -1.23036 -0.00004 -0.00701 -0.00016 -0.00716 -1.23752 D23 -0.01838 0.00001 -0.00528 -0.00014 -0.00542 -0.02380 D24 2.40155 -0.00009 -0.00767 -0.00041 -0.00809 2.39346 D25 -2.45724 -0.00011 -0.00871 -0.00001 -0.00873 -2.46596 D26 -1.18681 -0.00005 0.00380 -0.00033 0.00347 -1.18334 D27 0.01240 -0.00001 0.00364 0.00011 0.00375 0.01614 D28 1.22369 0.00008 0.00581 0.00027 0.00610 1.22979 D29 -2.41301 0.00004 0.00435 0.00039 0.00474 -2.40828 D30 2.45325 0.00010 0.00697 -0.00008 0.00690 2.46015 D31 0.00530 -0.00000 0.00140 0.00004 0.00145 0.00675 D32 -3.13434 -0.00001 0.00114 -0.00016 0.00098 -3.13337 D33 0.01088 -0.00001 0.00313 0.00009 0.00321 0.01410 D34 -3.12632 -0.00002 0.00279 -0.00026 0.00252 -3.12380 D35 -0.01571 0.00001 -0.00458 -0.00013 -0.00471 -0.02042 D36 3.11953 0.00003 -0.00405 0.00043 -0.00362 3.11591 D37 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D38 -3.13978 -0.00001 -0.00024 -0.00020 -0.00044 -3.14023 D39 3.13931 0.00001 0.00028 0.00022 0.00050 3.13981 D40 -0.00021 0.00000 0.00004 0.00001 0.00005 -0.00017 D41 -0.00024 0.00000 0.00001 0.00001 0.00002 -0.00022 D42 3.13479 0.00002 0.00060 0.00059 0.00118 3.13597 D43 -3.13524 -0.00001 -0.00055 -0.00057 -0.00111 -3.13636 D44 -0.00022 0.00000 0.00004 0.00001 0.00005 -0.00017 D45 -0.00016 0.00000 0.00002 0.00001 0.00003 -0.00014 D46 -3.13726 -0.00001 -0.00025 -0.00037 -0.00061 -3.13787 D47 3.13688 0.00001 0.00038 0.00038 0.00075 3.13763 D48 -0.00021 0.00000 0.00011 -0.00000 0.00011 -0.00011 D49 -0.00492 0.00000 -0.00141 -0.00006 -0.00146 -0.00639 D50 3.13467 0.00001 -0.00117 0.00015 -0.00103 3.13365 D51 0.01605 -0.00001 0.00457 0.00012 0.00468 0.02074 D52 -3.11921 -0.00003 0.00400 -0.00044 0.00356 -3.11565 D53 -0.01065 0.00001 -0.00316 -0.00010 -0.00325 -0.01390 D54 3.12660 0.00002 -0.00290 0.00026 -0.00263 3.12397 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.029552 0.001800 NO RMS Displacement 0.007798 0.001200 NO Predicted change in Energy=-4.561790D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 13:55:55 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 20.265240 25.998777 -4.484670 2 16 0 20.949196 26.877668 -6.538505 3 16 0 19.614124 24.261577 -5.894170 4 16 0 18.249038 26.891044 -5.244777 5 6 0 22.456780 27.624620 -6.293699 6 6 0 17.508057 27.675746 -3.931505 7 6 0 20.023875 22.798407 -5.132666 8 6 0 23.050464 27.623641 -5.051335 9 16 0 22.293244 26.875770 -3.725464 10 16 0 19.589457 26.892841 -2.439392 11 6 0 18.101865 27.676664 -2.688886 12 6 0 20.616585 22.798383 -3.889326 13 16 0 20.950373 24.261522 -3.091555 14 1 0 19.806278 21.871897 -5.659454 15 1 0 20.888719 21.871853 -3.388568 16 1 0 17.643189 28.178520 -1.839731 17 1 0 16.558865 28.176712 -4.108626 18 1 0 24.014059 28.099231 -4.882018 19 1 0 22.930587 28.101152 -7.149151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.336340 0.000000 3 S 2.329915 3.006912 0.000000 4 S 2.332161 2.994122 3.033030 0.000000 5 C 3.273958 1.700198 4.421580 4.398121 0.000000 6 C 3.274184 4.390310 4.465884 1.699851 5.483834 7 C 3.274220 4.412819 1.699603 4.462319 5.528051 8 C 3.273952 2.680200 4.880806 4.860844 1.376927 9 S 2.336303 3.117638 4.326080 4.320203 2.680178 10 S 2.332209 4.318779 4.342770 3.109166 4.859293 11 C 3.274193 4.854406 4.921747 2.677955 5.653554 12 C 3.274202 4.875382 2.676800 4.918577 5.697358 13 S 2.329856 4.327318 3.104868 4.341424 4.881948 14 H 4.315309 5.209293 2.408855 5.271507 6.365630 15 H 4.315283 5.914723 3.689636 5.967052 6.632717 16 H 4.315337 5.890702 5.972060 3.690391 6.581435 17 H 4.315325 5.183323 5.277410 2.408416 6.313854 18 H 4.315488 3.691822 5.925493 5.901422 2.154813 19 H 4.315497 2.407428 5.226494 5.196913 1.087830 6 7 8 9 10 6 C 0.000000 7 C 5.617879 0.000000 8 C 5.654645 5.696466 0.000000 9 S 4.855969 4.873924 1.700185 0.000000 10 S 2.677979 4.920044 4.397145 2.994117 0.000000 11 C 1.377212 5.784771 5.483850 4.391308 1.699869 12 C 5.783892 1.377388 5.527852 4.411703 4.463395 13 S 4.920567 2.676795 4.422100 3.006566 3.033357 14 H 6.477059 1.087785 6.631523 5.913041 5.968726 15 H 6.738608 2.156000 6.365611 5.208203 5.272508 16 H 2.155588 6.742158 6.313549 5.184222 2.408427 17 H 1.087798 6.479284 6.582966 5.892569 3.690414 18 H 6.588694 6.639512 1.087829 2.407422 5.196047 19 H 6.319656 6.374503 2.154813 3.691802 5.899576 11 12 13 14 15 11 C 0.000000 12 C 5.618052 0.000000 13 S 4.465349 1.699597 0.000000 14 H 6.739779 2.155997 3.689629 0.000000 15 H 6.477032 1.087784 2.408845 2.515671 0.000000 16 H 1.087799 6.479800 5.277064 7.683927 7.259918 17 H 2.155588 6.740891 5.970636 7.259576 7.682276 18 H 6.320003 6.373952 5.226848 7.555760 7.125895 19 H 6.587163 6.640815 5.926896 7.126298 7.557472 16 17 18 19 16 H 0.000000 17 H 2.514686 0.000000 18 H 7.060438 7.495603 0.000000 19 H 7.493497 7.060407 2.512729 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4206749 0.4093426 0.3557690 Leave Link 202 at Wed Nov 1 13:55:55 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (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 2017.0464344908 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 13:55:55 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 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 13:55:56 2017, MaxMem= 16106127360 cpu: 8.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 13:55:56 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: "uopt.chk" B after Tr= -0.004699 -0.005426 0.001864 Rot= 1.000000 -0.000001 0.000003 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 = 0.2707 S= 0.2216 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= -3665.90738306837 Leave Link 401 at Wed Nov 1 13:55:59 2017, MaxMem= 16106127360 cpu: 45.9 elap: 2.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -3665.90941129272 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90941129272 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-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=1.63D-04 MaxDP=2.48D-02 OVMax= 3.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -3665.90952875716 Delta-E= -0.000117464442 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90952875716 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.193D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=1.14D-02 DE=-1.17D-04 OVMax= 3.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-05 CP: 1.00D+00 1.05D+00 E= -3665.90950069221 Delta-E= 0.000028064953 Rises=F Damp=F DIIS: error= 7.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90952875716 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.04D-05 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.351D-01 0.867D+00 0.168D+00 Coeff-En: 0.000D+00 0.858D+00 0.142D+00 Coeff: -0.925D-02 0.861D+00 0.149D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.69D-05 MaxDP=1.58D-02 DE= 2.81D-05 OVMax= 2.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.53D-05 CP: 1.00D+00 9.54D-01 2.46D-01 E= -3665.90952643248 Delta-E= -0.000025740270 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90952875716 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.337D-01 0.610D+00 0.176D+00 0.248D+00 Coeff-En: 0.000D+00 0.574D+00 0.114D+00 0.312D+00 Coeff: -0.115D-01 0.586D+00 0.135D+00 0.290D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=1.31D-02 DE=-2.57D-05 OVMax= 1.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.12D+00 4.41D-01 -1.47D-01 E= -3665.90952603320 Delta-E= 0.000000399283 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -3665.90952875716 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 3.26D-01 WtEn= 6.74D-01 Coeff-Com: -0.127D-01 0.177D+00-0.523D-01 0.428D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.509D+00 0.491D+00 Coeff: -0.414D-02 0.576D-01-0.171D-01 0.482D+00 0.481D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=1.06D-02 DE= 3.99D-07 OVMax= 1.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 1.04D+00 4.04D-02 5.97D-01 7.92D-01 E= -3665.90953035080 Delta-E= -0.000004317604 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.90953035080 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.663D-03-0.276D-01 0.116D+00 0.121D+00 0.222D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.105D-02 0.213D+00 0.380D+00 0.407D+00 Coeff: -0.256D-03-0.106D-01 0.454D-01 0.177D+00 0.319D+00 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.46D-03 DE=-4.32D-06 OVMax= 1.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.04D+00 3.22D-01 5.03D-01 7.19D-01 CP: 1.11D+00 E= -3665.90953331609 Delta-E= -0.000002965288 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.90953331609 IErMin= 7 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.527D-01-0.640D-01 0.884D-01 0.202D+00 0.164D+00 Coeff-Com: 0.660D+00 Coeff: 0.183D-02-0.527D-01-0.640D-01 0.884D-01 0.202D+00 0.164D+00 Coeff: 0.660D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=1.05D-03 DE=-2.97D-06 OVMax= 3.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.04D+00 2.61D-01 5.63D-01 9.38D-01 CP: 1.19D+00 1.40D+00 E= -3665.90953360863 Delta-E= -0.000000292544 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.90953360863 IErMin= 8 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 8.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.251D-01-0.778D-01 0.117D-01 0.395D-01-0.998D-01 Coeff-Com: 0.377D+00 0.773D+00 Coeff: 0.157D-02-0.251D-01-0.778D-01 0.117D-01 0.395D-01-0.998D-01 Coeff: 0.377D+00 0.773D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=8.60D-04 DE=-2.93D-07 OVMax= 2.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.03D+00 2.53D-01 6.29D-01 1.03D+00 CP: 1.43D+00 2.24D+00 1.33D+00 E= -3665.90953364057 Delta-E= -0.000000031941 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.90953364057 IErMin= 9 ErrMin= 8.16D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03 0.683D-02-0.367D-01-0.393D-01-0.839D-01-0.189D+00 Coeff-Com: -0.413D-01 0.711D+00 0.672D+00 Coeff: 0.485D-03 0.683D-02-0.367D-01-0.393D-01-0.839D-01-0.189D+00 Coeff: -0.413D-01 0.711D+00 0.672D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=9.36D-04 DE=-3.19D-08 OVMax= 2.56D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.02D+00 2.40D-01 7.06D-01 1.11D+00 CP: 1.70D+00 2.99D+00 2.35D+00 1.42D+00 E= -3665.90953366960 Delta-E= -0.000000029029 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.90953366960 IErMin=10 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.199D-01 0.133D-01-0.320D-01-0.803D-01-0.797D-01 Coeff-Com: -0.236D+00 0.786D-01 0.459D+00 0.858D+00 Coeff: -0.511D-03 0.199D-01 0.133D-01-0.320D-01-0.803D-01-0.797D-01 Coeff: -0.236D+00 0.786D-01 0.459D+00 0.858D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=9.87D-04 DE=-2.90D-08 OVMax= 2.45D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.01D+00 2.22D-01 7.82D-01 1.19D+00 CP: 1.93D+00 3.00D+00 3.00D+00 2.61D+00 1.63D+00 E= -3665.90953369021 Delta-E= -0.000000020603 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.90953369021 IErMin=11 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03 0.127D-01 0.227D-01-0.728D-02-0.264D-01 0.142D-01 Coeff-Com: -0.155D+00-0.197D+00 0.814D-01 0.615D+00 0.641D+00 Coeff: -0.584D-03 0.127D-01 0.227D-01-0.728D-02-0.264D-01 0.142D-01 Coeff: -0.155D+00-0.197D+00 0.814D-01 0.615D+00 0.641D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.88D-04 DE=-2.06D-08 OVMax= 1.40D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.00D+00 2.08D-01 8.25D-01 1.22D+00 CP: 2.04D+00 3.00D+00 3.00D+00 3.00D+00 2.49D+00 CP: 1.66D+00 E= -3665.90953369990 Delta-E= -0.000000009696 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.90953369990 IErMin=12 ErrMin= 3.84D-06 ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.212D-01-0.959D-02 0.430D-01 0.921D-01 0.114D+00 Coeff-Com: 0.262D+00-0.142D+00-0.615D+00-0.102D+01 0.366D+00 0.193D+01 Coeff: 0.295D-03-0.212D-01-0.959D-02 0.430D-01 0.921D-01 0.114D+00 Coeff: 0.262D+00-0.142D+00-0.615D+00-0.102D+01 0.366D+00 0.193D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=1.49D-03 DE=-9.70D-09 OVMax= 3.28D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 9.90D-01 1.71D-01 9.31D-01 1.28D+00 CP: 2.29D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -3665.90953371630 Delta-E= -0.000000016395 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.90953371630 IErMin=13 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.733D-02-0.759D-02 0.971D-02 0.212D-01 0.177D-01 Coeff-Com: 0.951D-01 0.362D-01-0.155D+00-0.439D+00-0.994D-01 0.453D+00 Coeff-Com: 0.107D+01 Coeff: 0.213D-03-0.733D-02-0.759D-02 0.971D-02 0.212D-01 0.177D-01 Coeff: 0.951D-01 0.362D-01-0.155D+00-0.439D+00-0.994D-01 0.453D+00 Coeff: 0.107D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=6.77D-04 DE=-1.64D-08 OVMax= 1.57D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 9.84D-01 1.54D-01 9.79D-01 1.31D+00 CP: 2.40D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.79D+00 E= -3665.90953371990 Delta-E= -0.000000003603 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.90953371990 IErMin=14 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04 0.301D-02-0.159D-02-0.889D-02-0.201D-01-0.292D-01 Coeff-Com: -0.302D-01 0.799D-01 0.116D+00 0.676D-01-0.180D+00-0.385D+00 Coeff-Com: 0.640D+00 0.749D+00 Coeff: 0.219D-04 0.301D-02-0.159D-02-0.889D-02-0.201D-01-0.292D-01 Coeff: -0.302D-01 0.799D-01 0.116D+00 0.676D-01-0.180D+00-0.385D+00 Coeff: 0.640D+00 0.749D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.11D-04 DE=-3.60D-09 OVMax= 7.39D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 9.81D-01 1.46D-01 1.00D+00 1.32D+00 CP: 2.45D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.16D+00 1.43D+00 E= -3665.90953372096 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 8.96D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.90953372096 IErMin=15 ErrMin= 8.96D-07 ErrMax= 8.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04 0.632D-02 0.175D-02-0.129D-01-0.290D-01-0.363D-01 Coeff-Com: -0.714D-01 0.651D-01 0.185D+00 0.267D+00-0.128D+00-0.597D+00 Coeff-Com: 0.113D+00 0.718D+00 0.519D+00 Coeff: -0.784D-04 0.632D-02 0.175D-02-0.129D-01-0.290D-01-0.363D-01 Coeff: -0.714D-01 0.651D-01 0.185D+00 0.267D+00-0.128D+00-0.597D+00 Coeff: 0.113D+00 0.718D+00 0.519D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.63D-07 MaxDP=1.75D-04 DE=-1.06D-09 OVMax= 4.43D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.80D-01 1.41D-01 1.01D+00 1.33D+00 CP: 2.48D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.37D+00 1.68D+00 1.25D+00 E= -3665.90953372148 Delta-E= -0.000000000521 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3665.90953372148 IErMin=16 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-04 0.149D-02 0.197D-02-0.240D-03-0.330D-03 0.130D-02 Coeff-Com: -0.177D-01-0.195D-01 0.268D-01 0.119D+00 0.627D-01-0.969D-01 Coeff-Com: -0.466D+00-0.138D+00 0.397D+00 0.113D+01 Coeff: -0.673D-04 0.149D-02 0.197D-02-0.240D-03-0.330D-03 0.130D-02 Coeff: -0.177D-01-0.195D-01 0.268D-01 0.119D+00 0.627D-01-0.969D-01 Coeff: -0.466D+00-0.138D+00 0.397D+00 0.113D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=1.75D-04 DE=-5.21D-10 OVMax= 4.87D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.78D-01 1.35D-01 1.02D+00 1.33D+00 CP: 2.50D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 1.93D+00 2.18D+00 CP: 1.94D+00 E= -3665.90953372189 Delta-E= -0.000000000405 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3665.90953372189 IErMin=17 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-05-0.166D-02-0.471D-04 0.483D-02 0.102D-01 0.133D-01 Coeff-Com: 0.162D-01-0.354D-01-0.564D-01-0.403D-01 0.777D-01 0.181D+00 Coeff-Com: -0.276D+00-0.316D+00 0.220D-01 0.546D+00 0.853D+00 Coeff: -0.248D-05-0.166D-02-0.471D-04 0.483D-02 0.102D-01 0.133D-01 Coeff: 0.162D-01-0.354D-01-0.564D-01-0.403D-01 0.777D-01 0.181D+00 Coeff: -0.276D+00-0.316D+00 0.220D-01 0.546D+00 0.853D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=8.91D-05 DE=-4.05D-10 OVMax= 2.10D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 9.78D-01 1.33D-01 1.03D+00 1.33D+00 CP: 2.52D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.69D+00 2.05D+00 2.57D+00 CP: 2.46D+00 1.40D+00 E= -3665.90953372195 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3665.90953372195 IErMin=18 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.143D-02-0.590D-03 0.289D-02 0.626D-02 0.749D-02 Coeff-Com: 0.140D-01-0.178D-01-0.426D-01-0.574D-01 0.345D-01 0.143D+00 Coeff-Com: -0.420D-01-0.154D+00-0.908D-01 0.269D-01 0.467D+00 0.705D+00 Coeff: 0.192D-04-0.143D-02-0.590D-03 0.289D-02 0.626D-02 0.749D-02 Coeff: 0.140D-01-0.178D-01-0.426D-01-0.574D-01 0.345D-01 0.143D+00 Coeff: -0.420D-01-0.154D+00-0.908D-01 0.269D-01 0.467D+00 0.705D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.46D-05 DE=-6.82D-11 OVMax= 6.86D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 9.78D-01 1.32D-01 1.03D+00 1.33D+00 CP: 2.52D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.71D+00 2.08D+00 2.69D+00 CP: 2.62D+00 1.62D+00 1.70D+00 E= -3665.90953372194 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3665.90953372195 IErMin=19 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 8.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.296D-03-0.300D-03 0.421D-04 0.447D-03 0.159D-03 Coeff-Com: 0.298D-02 0.595D-03-0.668D-02-0.185D-01-0.163D-02 0.233D-01 Coeff-Com: 0.549D-01 0.122D-01-0.493D-01-0.140D+00-0.416D-01 0.339D+00 Coeff-Com: 0.824D+00 Coeff: 0.132D-04-0.296D-03-0.300D-03 0.421D-04 0.447D-03 0.159D-03 Coeff: 0.298D-02 0.595D-03-0.668D-02-0.185D-01-0.163D-02 0.233D-01 Coeff: 0.549D-01 0.122D-01-0.493D-01-0.140D+00-0.416D-01 0.339D+00 Coeff: 0.824D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=3.04D-06 DE= 1.46D-11 OVMax= 4.62D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.78D-01 1.32D-01 1.03D+00 1.33D+00 CP: 2.52D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.71D+00 2.08D+00 2.74D+00 CP: 2.71D+00 1.82D+00 2.46D+00 1.66D+00 E= -3665.90953372190 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90953372195 IErMin=20 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-05 0.309D-03-0.205D-04-0.503D-03-0.121D-02-0.157D-02 Coeff-Com: -0.187D-02 0.463D-02 0.113D-01 0.144D-01-0.885D-02-0.408D-01 Coeff-Com: -0.467D-02 0.445D-01 0.403D-01 0.209D-01-0.163D+00-0.336D+00 Coeff-Com: -0.945D-02 0.143D+01 Coeff: -0.355D-05 0.309D-03-0.205D-04-0.503D-03-0.121D-02-0.157D-02 Coeff: -0.187D-02 0.463D-02 0.113D-01 0.144D-01-0.885D-02-0.408D-01 Coeff: -0.467D-02 0.445D-01 0.403D-01 0.209D-01-0.163D+00-0.336D+00 Coeff: -0.945D-02 0.143D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=7.85D-06 DE= 3.64D-11 OVMax= 5.25D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3665.90953372190 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90953372195 IErMin=20 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03 0.400D-04-0.154D-03-0.421D-03-0.377D-03-0.669D-03 Coeff-Com: 0.130D-02 0.496D-02 0.742D-02-0.247D-02-0.182D-01-0.128D-01 Coeff-Com: 0.146D-01 0.251D-01 0.350D-01-0.585D-01-0.214D+00-0.160D+00 Coeff-Com: 0.671D+00 0.708D+00 Coeff: 0.114D-03 0.400D-04-0.154D-03-0.421D-03-0.377D-03-0.669D-03 Coeff: 0.130D-02 0.496D-02 0.742D-02-0.247D-02-0.182D-01-0.128D-01 Coeff: 0.146D-01 0.251D-01 0.350D-01-0.585D-01-0.214D+00-0.160D+00 Coeff: 0.671D+00 0.708D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=1.67D-06 DE= 1.82D-12 OVMax= 2.43D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 E= -3665.90953372187 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -3665.90953372195 IErMin=20 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 9.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.222D-03 0.479D-03 0.644D-03 0.991D-03-0.201D-02 Coeff-Com: -0.375D-02-0.453D-02 0.436D-02 0.134D-01-0.658D-02-0.184D-01 Coeff-Com: -0.757D-02 0.133D-01 0.638D-01 0.506D-01-0.124D+00-0.397D+00 Coeff-Com: 0.521D+00 0.896D+00 Coeff: -0.115D-03 0.222D-03 0.479D-03 0.644D-03 0.991D-03-0.201D-02 Coeff: -0.375D-02-0.453D-02 0.436D-02 0.134D-01-0.658D-02-0.184D-01 Coeff: -0.757D-02 0.133D-01 0.638D-01 0.506D-01-0.124D+00-0.397D+00 Coeff: 0.521D+00 0.896D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=2.26D-06 DE= 2.91D-11 OVMax= 3.41D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 2.42D+00 E= -3665.90953372193 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -3665.90953372195 IErMin=20 ErrMin= 9.91D-08 ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 8.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.658D-05-0.238D-03-0.745D-03-0.183D-02-0.197D-02 Coeff-Com: -0.194D-02 0.283D-02 0.933D-02 0.122D-01-0.111D-01-0.228D-01 Coeff-Com: -0.338D-01 0.593D-01 0.222D+00 0.141D+00-0.781D+00-0.575D+00 Coeff-Com: 0.207D+00 0.178D+01 Coeff: 0.129D-04-0.658D-05-0.238D-03-0.745D-03-0.183D-02-0.197D-02 Coeff: -0.194D-02 0.283D-02 0.933D-02 0.122D-01-0.111D-01-0.228D-01 Coeff: -0.338D-01 0.593D-01 0.222D+00 0.141D+00-0.781D+00-0.575D+00 Coeff: 0.207D+00 0.178D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.78D-06 DE=-5.82D-11 OVMax= 7.02D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 8.66D-08 CP: 1.00D+00 3.00D+00 2.76D+00 E= -3665.90953372196 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953372196 IErMin=20 ErrMin= 8.97D-08 ErrMax= 8.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 7.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.371D-04-0.307D-04 0.309D-02 0.197D-02-0.373D-02 Coeff-Com: -0.685D-02-0.609D-02 0.232D-01 0.222D-01-0.407D-02-0.461D-01 Coeff-Com: -0.754D-01 0.209D-01 0.273D+00 0.354D+00-0.887D+00-0.120D+01 Coeff-Com: 0.158D+00 0.237D+01 Coeff: 0.216D-04-0.371D-04-0.307D-04 0.309D-02 0.197D-02-0.373D-02 Coeff: -0.685D-02-0.609D-02 0.232D-01 0.222D-01-0.407D-02-0.461D-01 Coeff: -0.754D-01 0.209D-01 0.273D+00 0.354D+00-0.887D+00-0.120D+01 Coeff: 0.158D+00 0.237D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=9.71D-06 DE=-2.73D-11 OVMax= 1.45D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90953372192 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90953372196 IErMin=20 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 6.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03 0.566D-03 0.425D-02 0.460D-02-0.324D-03-0.839D-02 Coeff-Com: -0.165D-01 0.380D-02 0.313D-01 0.236D-01 0.148D-02-0.132D+00 Coeff-Com: -0.230D+00 0.786D-01 0.119D+01-0.175D+00-0.132D+01-0.185D+01 Coeff-Com: 0.219D+01 0.121D+01 Coeff: 0.166D-03 0.566D-03 0.425D-02 0.460D-02-0.324D-03-0.839D-02 Coeff: -0.165D-01 0.380D-02 0.313D-01 0.236D-01 0.148D-02-0.132D+00 Coeff: -0.230D+00 0.786D-01 0.119D+01-0.175D+00-0.132D+01-0.185D+01 Coeff: 0.219D+01 0.121D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=1.21D-05 DE= 4.27D-11 OVMax= 1.82D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3665.90953372203 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953372203 IErMin=20 ErrMin= 5.92D-08 ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 5.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03-0.354D-02 0.362D-03 0.697D-02 0.815D-02-0.460D-03 Coeff-Com: -0.380D-01-0.189D-01 0.210D-01 0.769D-01 0.360D-01-0.134D+00 Coeff-Com: -0.302D+00 0.769D-01 0.851D+00 0.651D+00-0.886D+00-0.148D+01 Coeff-Com: 0.631D+00 0.150D+01 Coeff: -0.214D-03-0.354D-02 0.362D-03 0.697D-02 0.815D-02-0.460D-03 Coeff: -0.380D-01-0.189D-01 0.210D-01 0.769D-01 0.360D-01-0.134D+00 Coeff: -0.302D+00 0.769D-01 0.851D+00 0.651D+00-0.886D+00-0.148D+01 Coeff: 0.631D+00 0.150D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.36D-05 DE=-1.15D-10 OVMax= 2.00D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.51D+00 E= -3665.90953372206 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3665.90953372206 IErMin=20 ErrMin= 3.16D-08 ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02-0.169D-02 0.795D-03 0.584D-02 0.627D-02-0.110D-01 Coeff-Com: -0.167D-01-0.412D-03 0.268D-01 0.468D-01 0.182D-01-0.153D+00 Coeff-Com: -0.430D+00 0.490D+00 0.936D+00 0.405D+00-0.163D+01-0.410D+00 Coeff-Com: 0.464D+00 0.125D+01 Coeff: -0.237D-02-0.169D-02 0.795D-03 0.584D-02 0.627D-02-0.110D-01 Coeff: -0.167D-01-0.412D-03 0.268D-01 0.468D-01 0.182D-01-0.153D+00 Coeff: -0.430D+00 0.490D+00 0.936D+00 0.405D+00-0.163D+01-0.410D+00 Coeff: 0.464D+00 0.125D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=8.61D-06 DE=-2.55D-11 OVMax= 1.27D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.71D+00 E= -3665.90953372201 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3665.90953372206 IErMin=20 ErrMin= 1.49D-08 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04 0.494D-03-0.278D-03-0.881D-03 0.194D-02-0.207D-03 Coeff-Com: -0.254D-02-0.554D-02 0.379D-02 0.274D-01 0.242D-01-0.457D-01 Coeff-Com: -0.611D-01 0.275D-01 0.277D+00-0.496D-01-0.297D+00-0.319D+00 Coeff-Com: 0.431D+00 0.989D+00 Coeff: 0.890D-04 0.494D-03-0.278D-03-0.881D-03 0.194D-02-0.207D-03 Coeff: -0.254D-02-0.554D-02 0.379D-02 0.274D-01 0.242D-01-0.457D-01 Coeff: -0.611D-01 0.275D-01 0.277D+00-0.496D-01-0.297D+00-0.319D+00 Coeff: 0.431D+00 0.989D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=3.83D-06 DE= 4.82D-11 OVMax= 5.76D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.02D+00 1.94D+00 E= -3665.90953372195 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 8.53D-09 at cycle 29 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3665.90953372206 IErMin=20 ErrMin= 8.53D-09 ErrMax= 8.53D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 4.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03-0.971D-03-0.351D-03 0.530D-02 0.261D-02-0.394D-02 Coeff-Com: -0.128D-01 0.556D-03 0.281D-01 0.339D-01-0.346D-01-0.138D+00 Coeff-Com: -0.109D+00 0.173D+00 0.190D+00-0.310D-01-0.154D+00-0.160D+00 Coeff-Com: 0.176D+00 0.103D+01 Coeff: -0.396D-03-0.971D-03-0.351D-03 0.530D-02 0.261D-02-0.394D-02 Coeff: -0.128D-01 0.556D-03 0.281D-01 0.339D-01-0.346D-01-0.138D+00 Coeff: -0.109D+00 0.173D+00 0.190D+00-0.310D-01-0.154D+00-0.160D+00 Coeff: 0.176D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.91D-06 DE= 6.18D-11 OVMax= 1.38D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 3.63D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.05D+00 2.19D+00 1.45D+00 E= -3665.90953372195 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.61D-09 at cycle 30 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3665.90953372206 IErMin=20 ErrMin= 6.61D-09 ErrMax= 6.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-15 BMatP= 1.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.81D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.71D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.06D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.10D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.229D-03 0.109D-02-0.163D-02-0.401D-03 0.158D-01-0.189D-01 Coeff-Com: -0.510D-01-0.715D-01 0.984D-01 0.101D+00 0.637D-01-0.216D+00 Coeff-Com: -0.327D+00 0.323D+00 0.108D+01 Coeff: 0.229D-03 0.109D-02-0.163D-02-0.401D-03 0.158D-01-0.189D-01 Coeff: -0.510D-01-0.715D-01 0.984D-01 0.101D+00 0.637D-01-0.216D+00 Coeff: -0.327D+00 0.323D+00 0.108D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.29D-06 DE=-7.28D-12 OVMax= 8.05D-07 Cycle 31 Pass 1 IDiag 1: RMSU= 2.73D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.10D+00 2.32D+00 1.59D+00 1.86D+00 E= -3665.90953372199 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.42D-09 at cycle 31 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -3665.90953372206 IErMin=16 ErrMin= 5.42D-09 ErrMax= 5.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-15 BMatP= 7.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.33D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.105D-02-0.702D-02-0.887D-03 0.341D-01 0.432D-02-0.437D-01 Coeff-Com: -0.122D+00 0.556D-01 0.129D+00 0.125D+00-0.183D+00-0.374D+00 Coeff-Com: -0.349D-01 0.909D+00 0.510D+00 Coeff: -0.105D-02-0.702D-02-0.887D-03 0.341D-01 0.432D-02-0.437D-01 Coeff: -0.122D+00 0.556D-01 0.129D+00 0.125D+00-0.183D+00-0.374D+00 Coeff: -0.349D-01 0.909D+00 0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=1.02D-06 DE=-3.46D-11 OVMax= 2.71D-07 Cycle 32 Pass 1 IDiag 1: RMSU= 7.58D-10 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.09D+00 2.36D+00 1.81D+00 2.42D+00 CP: 1.08D+00 E= -3665.90953372196 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 5.21D-09 at cycle 32 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -3665.90953372206 IErMin=16 ErrMin= 5.21D-09 ErrMax= 5.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-15 BMatP= 7.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.83D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.123D-02-0.757D-02-0.958D-02 0.229D-01 0.362D-01-0.517D-01 Coeff-Com: -0.158D-01 0.592D-02 0.174D-01 0.359D-01 0.378D-01-0.302D+00 Coeff-Com: -0.256D+00 0.313D+00 0.117D+01 Coeff: 0.123D-02-0.757D-02-0.958D-02 0.229D-01 0.362D-01-0.517D-01 Coeff: -0.158D-01 0.592D-02 0.174D-01 0.359D-01 0.378D-01-0.302D+00 Coeff: -0.256D+00 0.313D+00 0.117D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=7.81D-07 DE= 3.09D-11 OVMax= 4.42D-07 SCF Done: E(UB3LYP) = -3665.90953372 A.U. after 32 cycles NFock= 32 Conv=0.73D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2754 S= 0.2249 = 0.000000000000E+00 KE= 3.658222870281D+03 PE=-1.273197462478D+04 EE= 3.390795786288D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2754, after 0.0043 Leave Link 502 at Wed Nov 1 14:00:49 2017, MaxMem= 16106127360 cpu: 4642.6 elap: 290.3 (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 14:00:50 2017, MaxMem= 16106127360 cpu: 7.3 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 1 14:00:50 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Nov 1 14:01:14 2017, MaxMem= 16106127360 cpu: 392.7 elap: 24.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 3.18480432D-02 3.57793323D-02-1.51824039D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000044520 -0.000071195 0.000016487 2 16 0.000141482 0.000043719 0.000131104 3 16 0.000009157 0.000088395 0.000025633 4 16 0.000047696 -0.000008546 0.000053688 5 6 -0.000198088 -0.000039999 -0.000251519 6 6 -0.000039235 0.000007158 -0.000071513 7 6 0.000018369 -0.000063123 0.000025667 8 6 0.000068584 -0.000042392 0.000314162 9 16 -0.000008840 0.000045246 -0.000189075 10 16 -0.000013017 -0.000009000 -0.000073377 11 6 0.000030441 0.000007852 0.000075843 12 6 -0.000009262 -0.000062063 -0.000029634 13 16 -0.000011887 0.000087277 -0.000022958 14 1 -0.000004517 0.000016518 -0.000009261 15 1 0.000004330 0.000016295 0.000009229 16 1 0.000008998 -0.000005750 -0.000003199 17 1 0.000008082 -0.000005424 -0.000006378 18 1 -0.000009054 -0.000002208 -0.000008099 19 1 0.000001282 -0.000002759 0.000013200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314162 RMS 0.000077901 Leave Link 716 at Wed Nov 1 14:01:14 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 0.000196377 RMS 0.000033576 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 = .33576D-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= -7.01D-06 DEPred=-4.56D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7745D-02 Trust test= 1.54D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00649 0.01762 0.01762 0.02038 0.02039 Eigenvalues --- 0.02040 0.02080 0.02080 0.02146 0.02222 Eigenvalues --- 0.02222 0.02222 0.05647 0.06618 0.06717 Eigenvalues --- 0.07889 0.08296 0.09499 0.09872 0.10984 Eigenvalues --- 0.10988 0.10991 0.11531 0.13707 0.14498 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16520 0.22344 0.22345 0.22346 Eigenvalues --- 0.23990 0.34991 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35075 0.35109 0.35152 0.35250 Eigenvalues --- 0.35257 0.35265 0.35629 0.46893 0.46992 Eigenvalues --- 0.47596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.62457960D-07. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -7.01D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3343015016D-03 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 3.16D-07 Info= 0 Equed=N FErr= 1.27D-12 BErr= 8.44D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.24375 -0.24721 -0.13941 0.20184 -0.05897 Iteration 1 RMS(Cart)= 0.00053878 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000103 ITry= 1 IFail=0 DXMaxC= 1.79D-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 4.41504 -0.00005 -0.00053 -0.00002 -0.00055 4.41449 R2 4.40290 -0.00006 -0.00085 -0.00000 -0.00085 4.40205 R3 4.40715 -0.00005 -0.00069 0.00005 -0.00064 4.40651 R4 4.41497 -0.00005 -0.00051 -0.00000 -0.00051 4.41447 R5 4.40724 -0.00005 -0.00070 0.00004 -0.00066 4.40658 R6 4.40279 -0.00006 -0.00084 0.00001 -0.00083 4.40195 R7 3.21291 -0.00013 -0.00028 -0.00025 -0.00052 3.21239 R8 3.21178 0.00005 0.00012 0.00008 0.00020 3.21198 R9 3.21225 -0.00002 -0.00001 -0.00004 -0.00005 3.21220 R10 2.60202 0.00020 0.00030 0.00023 0.00053 2.60255 R11 2.05570 -0.00001 -0.00001 -0.00003 -0.00004 2.05566 R12 2.60255 0.00006 0.00008 0.00007 0.00015 2.60270 R13 2.05564 -0.00001 -0.00001 -0.00003 -0.00003 2.05561 R14 2.60289 -0.00001 -0.00004 0.00001 -0.00003 2.60285 R15 2.05561 -0.00001 -0.00001 -0.00003 -0.00003 2.05558 R16 3.21288 -0.00013 -0.00028 -0.00025 -0.00053 3.21236 R17 2.05570 -0.00001 -0.00001 -0.00003 -0.00004 2.05566 R18 3.21229 -0.00002 -0.00002 -0.00004 -0.00006 3.21223 R19 2.05564 -0.00001 -0.00001 -0.00003 -0.00003 2.05561 R20 3.21177 0.00005 0.00012 0.00007 0.00020 3.21197 R21 2.05561 -0.00001 -0.00001 -0.00003 -0.00003 2.05558 A1 1.40046 0.00002 0.00008 0.00000 0.00008 1.40054 A2 1.39250 0.00002 0.00006 -0.00003 0.00002 1.39252 A3 1.46092 -0.00004 -0.00037 0.00000 -0.00036 1.46055 A4 2.36249 -0.00002 -0.00023 -0.00004 -0.00026 2.36223 A5 2.37467 -0.00001 -0.00010 0.00000 -0.00010 2.37458 A6 1.41668 0.00001 0.00014 0.00000 0.00014 1.41682 A7 2.37323 -0.00001 -0.00010 0.00002 -0.00009 2.37315 A8 2.39703 0.00000 0.00020 0.00004 0.00024 2.39727 A9 1.45851 -0.00001 0.00007 0.00003 0.00010 1.45861 A10 2.36419 -0.00002 -0.00023 -0.00003 -0.00026 2.36392 A11 1.45922 -0.00002 -0.00007 0.00002 -0.00005 1.45917 A12 2.39556 0.00000 0.00020 0.00005 0.00025 2.39581 A13 1.39249 0.00002 0.00005 -0.00004 0.00002 1.39251 A14 1.40030 0.00002 0.00008 -0.00002 0.00006 1.40036 A15 1.41687 0.00001 0.00013 0.00001 0.00014 1.41701 A16 1.87368 0.00007 0.00053 0.00000 0.00053 1.87421 A17 1.87912 0.00003 0.00013 -0.00002 0.00012 1.87924 A18 1.87724 0.00004 0.00024 -0.00003 0.00022 1.87745 A19 2.10822 -0.00005 -0.00035 0.00000 -0.00035 2.10787 A20 2.05492 0.00003 0.00026 -0.00001 0.00025 2.05517 A21 2.12005 0.00002 0.00009 0.00001 0.00010 2.12015 A22 2.10533 -0.00003 -0.00022 0.00002 -0.00020 2.10512 A23 2.05688 0.00001 0.00016 -0.00011 0.00005 2.05693 A24 2.12097 0.00002 0.00006 0.00009 0.00015 2.12112 A25 2.10389 -0.00002 -0.00018 0.00000 -0.00017 2.10372 A26 2.05788 -0.00001 0.00012 -0.00017 -0.00005 2.05783 A27 2.12141 0.00003 0.00006 0.00016 0.00022 2.12163 A28 2.10820 -0.00005 -0.00034 0.00000 -0.00034 2.10786 A29 2.12005 0.00002 0.00009 0.00001 0.00010 2.12015 A30 2.05493 0.00003 0.00026 -0.00001 0.00024 2.05518 A31 1.87371 0.00007 0.00052 -0.00000 0.00052 1.87423 A32 1.87720 0.00004 0.00024 -0.00002 0.00022 1.87742 A33 2.10534 -0.00003 -0.00022 0.00001 -0.00020 2.10513 A34 2.12097 0.00002 0.00006 0.00009 0.00015 2.12112 A35 2.05687 0.00001 0.00016 -0.00011 0.00005 2.05692 A36 2.10389 -0.00002 -0.00018 0.00000 -0.00017 2.10372 A37 2.12141 0.00003 0.00006 0.00016 0.00022 2.12164 A38 2.05787 -0.00001 0.00012 -0.00017 -0.00005 2.05782 A39 1.87915 0.00003 0.00013 -0.00002 0.00012 1.87927 D1 -2.43105 -0.00000 -0.00014 -0.00002 -0.00015 -2.43121 D2 2.40895 -0.00001 -0.00026 -0.00002 -0.00028 2.40867 D3 -0.00763 -0.00000 -0.00013 0.00000 -0.00013 -0.00776 D4 1.18882 -0.00001 -0.00035 -0.00003 -0.00038 1.18843 D5 -1.20965 0.00002 0.00012 0.00003 0.00015 -1.20950 D6 2.40972 -0.00001 -0.00047 0.00000 -0.00046 2.40926 D7 -2.45870 -0.00000 -0.00044 -0.00003 -0.00047 -2.45917 D8 1.18380 0.00002 -0.00005 0.00001 -0.00004 1.18376 D9 -1.22936 -0.00001 -0.00049 -0.00002 -0.00051 -1.22987 D10 -0.01620 -0.00000 -0.00030 0.00001 -0.00029 -0.01649 D11 -2.39171 0.00002 0.00067 -0.00000 0.00067 -2.39104 D12 2.46752 0.00001 0.00062 -0.00001 0.00062 2.46814 D13 -1.16992 -0.00001 0.00031 -0.00002 0.00029 -1.16963 D14 0.02371 0.00000 0.00043 -0.00004 0.00040 0.02411 D15 1.23850 0.00000 0.00045 -0.00003 0.00042 1.23892 D16 0.00753 0.00000 0.00014 -0.00000 0.00013 0.00766 D17 1.21054 -0.00001 -0.00012 -0.00001 -0.00012 1.21042 D18 -1.18805 0.00001 0.00034 0.00003 0.00037 -1.18767 D19 -2.40722 0.00001 0.00026 0.00003 0.00028 -2.40694 D20 2.43256 -0.00000 0.00014 0.00001 0.00015 2.43271 D21 1.17073 0.00001 -0.00030 0.00002 -0.00028 1.17045 D22 -1.23752 -0.00000 -0.00046 0.00003 -0.00043 -1.23795 D23 -0.02380 -0.00000 -0.00043 0.00003 -0.00039 -0.02419 D24 2.39346 -0.00002 -0.00067 0.00000 -0.00067 2.39279 D25 -2.46596 -0.00001 -0.00062 -0.00001 -0.00063 -2.46659 D26 -1.18334 -0.00002 0.00005 -0.00004 0.00001 -1.18333 D27 0.01614 0.00000 0.00030 -0.00001 0.00029 0.01644 D28 1.22979 0.00001 0.00050 0.00000 0.00050 1.23029 D29 -2.40828 0.00001 0.00047 -0.00002 0.00045 -2.40783 D30 2.46015 0.00000 0.00045 0.00001 0.00046 2.46061 D31 0.00675 0.00000 0.00011 -0.00000 0.00011 0.00686 D32 -3.13337 0.00000 0.00007 0.00000 0.00007 -3.13329 D33 0.01410 0.00000 0.00025 -0.00000 0.00025 0.01435 D34 -3.12380 0.00000 0.00016 0.00002 0.00018 -3.12363 D35 -0.02042 -0.00000 -0.00038 0.00003 -0.00034 -0.02076 D36 3.11591 -0.00000 -0.00026 0.00000 -0.00026 3.11566 D37 -0.00025 0.00000 0.00001 -0.00000 0.00000 -0.00025 D38 -3.14023 0.00000 -0.00003 -0.00000 -0.00003 -3.14026 D39 3.13981 -0.00000 0.00005 -0.00001 0.00004 3.13985 D40 -0.00017 0.00000 0.00001 -0.00000 0.00001 -0.00016 D41 -0.00022 0.00000 0.00001 -0.00000 0.00000 -0.00022 D42 3.13597 -0.00000 0.00013 -0.00003 0.00010 3.13607 D43 -3.13636 0.00000 -0.00011 0.00003 -0.00009 -3.13644 D44 -0.00017 0.00000 0.00001 -0.00000 0.00001 -0.00016 D45 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00013 D46 -3.13787 0.00000 -0.00006 0.00000 -0.00006 -3.13793 D47 3.13763 0.00000 0.00011 -0.00003 0.00008 3.13771 D48 -0.00011 0.00000 0.00004 -0.00002 0.00002 -0.00009 D49 -0.00639 -0.00000 -0.00012 0.00000 -0.00012 -0.00651 D50 3.13365 -0.00000 -0.00009 0.00000 -0.00008 3.13356 D51 0.02074 0.00000 0.00037 -0.00003 0.00034 0.02107 D52 -3.11565 0.00000 0.00024 -0.00000 0.00024 -3.11540 D53 -0.01390 -0.00000 -0.00027 0.00001 -0.00025 -0.01416 D54 3.12397 -0.00000 -0.00020 0.00001 -0.00020 3.12377 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001793 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-3.159151D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3363 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.3299 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.3322 -DE/DX = 0.0 ! ! R4 R(1,9) 2.3363 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3322 -DE/DX = 0.0 ! ! R6 R(1,13) 2.3299 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.7002 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.6996 -DE/DX = 0.0 ! ! R9 R(4,6) 1.6999 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3769 -DE/DX = 0.0002 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3772 -DE/DX = 0.0001 ! ! R13 R(6,17) 1.0878 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3774 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,9) 1.7002 -DE/DX = -0.0001 ! ! R17 R(8,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(10,11) 1.6999 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0878 -DE/DX = 0.0 ! ! R20 R(12,13) 1.6996 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 80.2406 -DE/DX = 0.0 ! ! A2 A(2,1,4) 79.7844 -DE/DX = 0.0 ! ! A3 A(2,1,9) 83.7043 -DE/DX = 0.0 ! ! A4 A(2,1,10) 135.3607 -DE/DX = 0.0 ! ! A5 A(2,1,13) 136.0588 -DE/DX = 0.0 ! ! A6 A(3,1,4) 81.1699 -DE/DX = 0.0 ! ! A7 A(3,1,9) 135.9763 -DE/DX = 0.0 ! ! A8 A(3,1,10) 137.3398 -DE/DX = 0.0 ! ! A9 A(3,1,13) 83.5663 -DE/DX = 0.0 ! ! A10 A(4,1,9) 135.4579 -DE/DX = 0.0 ! ! A11 A(4,1,10) 83.607 -DE/DX = 0.0 ! ! A12 A(4,1,13) 137.2556 -DE/DX = 0.0 ! ! A13 A(9,1,10) 79.784 -DE/DX = 0.0 ! ! A14 A(9,1,13) 80.2314 -DE/DX = 0.0 ! ! A15 A(10,1,13) 81.1807 -DE/DX = 0.0 ! ! A16 A(1,2,5) 107.354 -DE/DX = 0.0001 ! ! A17 A(1,3,7) 107.6656 -DE/DX = 0.0 ! ! A18 A(1,4,6) 107.5577 -DE/DX = 0.0 ! ! A19 A(2,5,8) 120.7919 -DE/DX = 0.0 ! ! A20 A(2,5,19) 117.7382 -DE/DX = 0.0 ! ! A21 A(8,5,19) 121.4698 -DE/DX = 0.0 ! ! A22 A(4,6,11) 120.6263 -DE/DX = 0.0 ! ! A23 A(4,6,17) 117.8505 -DE/DX = 0.0 ! ! A24 A(11,6,17) 121.5225 -DE/DX = 0.0 ! ! A25 A(3,7,12) 120.5441 -DE/DX = 0.0 ! ! A26 A(3,7,14) 117.9077 -DE/DX = 0.0 ! ! A27 A(12,7,14) 121.5478 -DE/DX = 0.0 ! ! A28 A(5,8,9) 120.7912 -DE/DX = 0.0 ! ! A29 A(5,8,18) 121.4699 -DE/DX = 0.0 ! ! A30 A(9,8,18) 117.7389 -DE/DX = 0.0 ! ! A31 A(1,9,8) 107.3558 -DE/DX = 0.0001 ! ! A32 A(1,10,11) 107.5555 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.6268 -DE/DX = 0.0 ! ! A34 A(6,11,16) 121.5225 -DE/DX = 0.0 ! ! A35 A(10,11,16) 117.85 -DE/DX = 0.0 ! ! A36 A(7,12,13) 120.5442 -DE/DX = 0.0 ! ! A37 A(7,12,15) 121.5481 -DE/DX = 0.0 ! ! A38 A(13,12,15) 117.9074 -DE/DX = 0.0 ! ! A39 A(1,13,12) 107.6674 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -139.2891 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 138.0229 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -0.437 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 68.1141 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -69.3078 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 138.0668 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -140.8729 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 67.8265 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -70.4374 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -0.9281 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -137.0348 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 141.3786 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -67.0316 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 1.3586 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 70.9607 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.4312 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 69.3588 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -68.0701 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -137.9237 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 139.3757 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 67.0778 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -70.9047 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) -1.3636 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 137.1351 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -141.2893 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -67.8003 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.925 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 70.4616 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -137.9842 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 140.9563 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) 0.3868 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) -179.5286 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) 0.8078 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) -178.9808 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -1.17 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 178.5287 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) -0.0145 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.9219 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) 179.8978 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) -0.0097 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) -0.0126 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) 179.6778 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.7 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) -0.0097 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) -0.0078 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.7868 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) 179.773 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) -0.0061 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.366 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.5448 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) 1.1881 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) -178.5134 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.7966 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 178.9903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 17 0.045 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 14:01:14 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 20.265240 25.998777 -4.484670 2 16 0 20.949196 26.877668 -6.538505 3 16 0 19.614124 24.261577 -5.894170 4 16 0 18.249038 26.891044 -5.244777 5 6 0 22.456780 27.624620 -6.293699 6 6 0 17.508057 27.675746 -3.931505 7 6 0 20.023875 22.798407 -5.132666 8 6 0 23.050464 27.623641 -5.051335 9 16 0 22.293244 26.875770 -3.725464 10 16 0 19.589457 26.892841 -2.439392 11 6 0 18.101865 27.676664 -2.688886 12 6 0 20.616585 22.798383 -3.889326 13 16 0 20.950373 24.261522 -3.091555 14 1 0 19.806278 21.871897 -5.659454 15 1 0 20.888719 21.871853 -3.388568 16 1 0 17.643189 28.178520 -1.839731 17 1 0 16.558865 28.176712 -4.108626 18 1 0 24.014059 28.099231 -4.882018 19 1 0 22.930587 28.101152 -7.149151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.336340 0.000000 3 S 2.329915 3.006912 0.000000 4 S 2.332161 2.994122 3.033030 0.000000 5 C 3.273958 1.700198 4.421580 4.398121 0.000000 6 C 3.274184 4.390310 4.465884 1.699851 5.483834 7 C 3.274220 4.412819 1.699603 4.462319 5.528051 8 C 3.273952 2.680200 4.880806 4.860844 1.376927 9 S 2.336303 3.117638 4.326080 4.320203 2.680178 10 S 2.332209 4.318779 4.342770 3.109166 4.859293 11 C 3.274193 4.854406 4.921747 2.677955 5.653554 12 C 3.274202 4.875382 2.676800 4.918577 5.697358 13 S 2.329856 4.327318 3.104868 4.341424 4.881948 14 H 4.315309 5.209293 2.408855 5.271507 6.365630 15 H 4.315283 5.914723 3.689636 5.967052 6.632717 16 H 4.315337 5.890702 5.972060 3.690391 6.581435 17 H 4.315325 5.183323 5.277410 2.408416 6.313854 18 H 4.315488 3.691822 5.925493 5.901422 2.154813 19 H 4.315497 2.407428 5.226494 5.196913 1.087830 6 7 8 9 10 6 C 0.000000 7 C 5.617879 0.000000 8 C 5.654645 5.696466 0.000000 9 S 4.855969 4.873924 1.700185 0.000000 10 S 2.677979 4.920044 4.397145 2.994117 0.000000 11 C 1.377212 5.784771 5.483850 4.391308 1.699869 12 C 5.783892 1.377388 5.527852 4.411703 4.463395 13 S 4.920567 2.676795 4.422100 3.006566 3.033357 14 H 6.477059 1.087785 6.631523 5.913041 5.968726 15 H 6.738608 2.156000 6.365611 5.208203 5.272508 16 H 2.155588 6.742158 6.313549 5.184222 2.408427 17 H 1.087798 6.479284 6.582966 5.892569 3.690414 18 H 6.588694 6.639512 1.087829 2.407422 5.196047 19 H 6.319656 6.374503 2.154813 3.691802 5.899576 11 12 13 14 15 11 C 0.000000 12 C 5.618052 0.000000 13 S 4.465349 1.699597 0.000000 14 H 6.739779 2.155997 3.689629 0.000000 15 H 6.477032 1.087784 2.408845 2.515671 0.000000 16 H 1.087799 6.479800 5.277064 7.683927 7.259918 17 H 2.155588 6.740891 5.970636 7.259576 7.682276 18 H 6.320003 6.373952 5.226848 7.555760 7.125895 19 H 6.587163 6.640815 5.926896 7.126298 7.557472 16 17 18 19 16 H 0.000000 17 H 2.514686 0.000000 18 H 7.060438 7.495603 0.000000 19 H 7.493497 7.060407 2.512729 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4206749 0.4093426 0.3557690 Leave Link 202 at Wed Nov 1 14:01:14 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 -- -215.76291 -88.88431 -88.88429 -88.88374 -88.88372 Alpha occ. eigenvalues -- -88.88351 -88.88349 -24.74437 -21.05321 -21.04620 Alpha occ. eigenvalues -- -21.03223 -10.23679 -10.23673 -10.23663 -10.23624 Alpha occ. eigenvalues -- -10.23618 -10.23608 -7.95792 -7.95787 -7.95746 Alpha occ. eigenvalues -- -7.95741 -7.95730 -7.95725 -5.92058 -5.92054 Alpha occ. eigenvalues -- -5.92012 -5.92007 -5.91993 -5.91989 -5.91772 Alpha occ. eigenvalues -- -5.91770 -5.91733 -5.91731 -5.91720 -5.91719 Alpha occ. eigenvalues -- -5.91488 -5.91486 -5.91440 -5.91437 -5.91406 Alpha occ. eigenvalues -- -5.91403 -2.91282 -1.87881 -1.85523 -1.84193 Alpha occ. eigenvalues -- -0.85367 -0.84858 -0.84824 -0.76494 -0.75383 Alpha occ. eigenvalues -- -0.75349 -0.69018 -0.66347 -0.66306 -0.56839 Alpha occ. eigenvalues -- -0.54334 -0.54256 -0.50251 -0.49902 -0.49896 Alpha occ. eigenvalues -- -0.47283 -0.40820 -0.40756 -0.40359 -0.37339 Alpha occ. eigenvalues -- -0.37184 -0.37133 -0.37031 -0.35870 -0.32809 Alpha occ. eigenvalues -- -0.30433 -0.30238 -0.30014 -0.29875 -0.27717 Alpha occ. eigenvalues -- -0.27509 -0.27302 -0.25737 -0.24717 -0.23644 Alpha occ. eigenvalues -- -0.22340 Alpha virt. eigenvalues -- -0.13826 -0.10796 -0.10422 -0.05349 -0.05008 Alpha virt. eigenvalues -- -0.01772 -0.01733 -0.00967 0.01223 0.01994 Alpha virt. eigenvalues -- 0.02046 0.02357 0.02656 0.04249 0.04371 Alpha virt. eigenvalues -- 0.04422 0.05815 0.06252 0.06299 0.07142 Alpha virt. eigenvalues -- 0.08740 0.08800 0.08907 0.09017 0.09115 Alpha virt. eigenvalues -- 0.09835 0.09968 0.10021 0.10643 0.12334 Alpha virt. eigenvalues -- 0.12650 0.12719 0.12870 0.12918 0.13566 Alpha virt. eigenvalues -- 0.13649 0.14828 0.15062 0.17828 0.17849 Alpha virt. eigenvalues -- 0.18563 0.18621 0.18731 0.18732 0.19046 Alpha virt. eigenvalues -- 0.21764 0.22419 0.24403 0.24573 0.24838 Alpha virt. eigenvalues -- 0.24915 0.25154 0.30346 0.30991 0.31066 Alpha virt. eigenvalues -- 0.31632 0.31990 0.34577 0.34991 0.36216 Alpha virt. eigenvalues -- 0.38585 0.42433 0.42691 0.44909 0.47208 Alpha virt. eigenvalues -- 0.47250 0.48157 0.48242 0.50034 0.52056 Alpha virt. eigenvalues -- 0.52362 0.52709 0.52820 0.54168 0.54255 Alpha virt. eigenvalues -- 0.55668 0.55696 0.56419 0.56459 0.57071 Alpha virt. eigenvalues -- 0.58005 0.59156 0.61506 0.61715 0.63858 Alpha virt. eigenvalues -- 0.64564 0.65934 0.66295 0.66747 0.67167 Alpha virt. eigenvalues -- 0.68527 0.69336 0.69603 0.70456 0.71022 Alpha virt. eigenvalues -- 0.71132 0.75718 0.76857 0.77771 0.78048 Alpha virt. eigenvalues -- 0.79734 0.79936 0.82087 0.83486 0.85560 Alpha virt. eigenvalues -- 0.85625 0.85681 0.86129 0.87164 0.87679 Alpha virt. eigenvalues -- 0.87838 0.87970 0.89311 0.89637 0.91512 Alpha virt. eigenvalues -- 0.91656 0.93300 0.93691 0.94147 0.97186 Alpha virt. eigenvalues -- 0.97298 0.97377 0.97863 0.98075 1.01231 Alpha virt. eigenvalues -- 1.02527 1.02696 1.07518 1.07975 1.08159 Alpha virt. eigenvalues -- 1.08528 1.09391 1.09883 1.11187 1.11198 Alpha virt. eigenvalues -- 1.11232 1.11321 1.12332 1.15217 1.19833 Alpha virt. eigenvalues -- 1.20576 1.20781 1.32809 1.37311 1.37919 Alpha virt. eigenvalues -- 1.37951 1.42040 1.45432 1.45655 1.47824 Alpha virt. eigenvalues -- 1.47943 1.50219 1.50799 1.64582 1.64705 Alpha virt. eigenvalues -- 1.65280 1.70009 1.70410 1.82616 1.88883 Alpha virt. eigenvalues -- 1.88987 1.89030 1.91463 1.92018 1.92052 Alpha virt. eigenvalues -- 2.03327 2.05326 2.05369 2.05962 2.09531 Alpha virt. eigenvalues -- 2.10118 2.29795 2.29822 2.30061 2.30408 Alpha virt. eigenvalues -- 2.31166 2.33193 2.35336 2.35378 2.38441 Alpha virt. eigenvalues -- 2.39874 2.40425 2.42862 2.43282 2.63536 Alpha virt. eigenvalues -- 2.63924 2.64038 2.68171 2.68966 2.69089 Alpha virt. eigenvalues -- 2.82367 4.82856 4.84331 4.85916 4.93663 Alpha virt. eigenvalues -- 4.94472 6.98010 6.99518 7.07676 21.86948 Alpha virt. eigenvalues -- 29.33971 29.35065 29.42626 127.03922 682.74165 Beta occ. eigenvalues -- -215.76292 -88.88430 -88.88428 -88.88369 -88.88367 Beta occ. eigenvalues -- -88.88358 -88.88356 -24.74433 -21.05296 -21.04644 Beta occ. eigenvalues -- -21.03212 -10.23675 -10.23671 -10.23669 -10.23620 Beta occ. eigenvalues -- -10.23617 -10.23615 -7.95791 -7.95786 -7.95742 Beta occ. eigenvalues -- -7.95737 -7.95735 -7.95730 -5.92057 -5.92053 Beta occ. eigenvalues -- -5.92006 -5.92002 -5.92000 -5.91996 -5.91771 Beta occ. eigenvalues -- -5.91770 -5.91729 -5.91728 -5.91726 -5.91725 Beta occ. eigenvalues -- -5.91485 -5.91482 -5.91427 -5.91424 -5.91423 Beta occ. eigenvalues -- -5.91420 -2.91269 -1.87846 -1.85558 -1.84152 Beta occ. eigenvalues -- -0.85368 -0.84853 -0.84831 -0.76495 -0.75384 Beta occ. eigenvalues -- -0.75352 -0.69019 -0.66353 -0.66303 -0.56839 Beta occ. eigenvalues -- -0.54331 -0.54262 -0.50252 -0.49901 -0.49898 Beta occ. eigenvalues -- -0.47283 -0.40818 -0.40760 -0.40360 -0.37344 Beta occ. eigenvalues -- -0.37184 -0.37116 -0.37050 -0.35871 -0.32812 Beta occ. eigenvalues -- -0.30444 -0.30233 -0.30037 -0.29862 -0.27711 Beta occ. eigenvalues -- -0.27480 -0.27343 -0.25737 -0.24686 -0.23610 Beta occ. eigenvalues -- -0.22368 Beta virt. eigenvalues -- -0.13829 -0.10751 -0.10432 -0.05412 -0.04944 Beta virt. eigenvalues -- -0.01766 -0.01737 -0.00966 0.01222 0.01996 Beta virt. eigenvalues -- 0.02046 0.02353 0.02656 0.04248 0.04377 Beta virt. eigenvalues -- 0.04417 0.05814 0.06251 0.06296 0.07146 Beta virt. eigenvalues -- 0.08753 0.08785 0.08909 0.09012 0.09119 Beta virt. eigenvalues -- 0.09836 0.09958 0.10031 0.10644 0.12333 Beta virt. eigenvalues -- 0.12651 0.12718 0.12881 0.12903 0.13565 Beta virt. eigenvalues -- 0.13649 0.14820 0.15068 0.17827 0.17849 Beta virt. eigenvalues -- 0.18564 0.18623 0.18726 0.18734 0.19044 Beta virt. eigenvalues -- 0.21763 0.22422 0.24395 0.24583 0.24837 Beta virt. eigenvalues -- 0.24968 0.25110 0.30346 0.30989 0.31059 Beta virt. eigenvalues -- 0.31612 0.32009 0.34578 0.34988 0.36225 Beta virt. eigenvalues -- 0.38584 0.42444 0.42681 0.44908 0.47218 Beta virt. eigenvalues -- 0.47240 0.48154 0.48244 0.50033 0.52040 Beta virt. eigenvalues -- 0.52377 0.52708 0.52818 0.54164 0.54259 Beta virt. eigenvalues -- 0.55678 0.55685 0.56419 0.56460 0.57068 Beta virt. eigenvalues -- 0.58004 0.59156 0.61524 0.61695 0.63856 Beta virt. eigenvalues -- 0.64563 0.65935 0.66294 0.66745 0.67167 Beta virt. eigenvalues -- 0.68525 0.69325 0.69613 0.70442 0.71035 Beta virt. eigenvalues -- 0.71132 0.75718 0.76857 0.77769 0.78045 Beta virt. eigenvalues -- 0.79735 0.79933 0.82086 0.83484 0.85558 Beta virt. eigenvalues -- 0.85625 0.85678 0.86090 0.87207 0.87691 Beta virt. eigenvalues -- 0.87828 0.87969 0.89313 0.89637 0.91517 Beta virt. eigenvalues -- 0.91649 0.93298 0.93698 0.94133 0.97180 Beta virt. eigenvalues -- 0.97295 0.97382 0.97893 0.98049 1.01243 Beta virt. eigenvalues -- 1.02496 1.02720 1.07513 1.07968 1.08169 Beta virt. eigenvalues -- 1.08558 1.09375 1.09882 1.11190 1.11195 Beta virt. eigenvalues -- 1.11209 1.11324 1.12331 1.15219 1.19832 Beta virt. eigenvalues -- 1.20574 1.20780 1.32839 1.37292 1.37938 Beta virt. eigenvalues -- 1.37952 1.42039 1.45420 1.45655 1.47749 Beta virt. eigenvalues -- 1.47975 1.50278 1.50782 1.64614 1.64680 Beta virt. eigenvalues -- 1.65280 1.69930 1.70478 1.82622 1.88879 Beta virt. eigenvalues -- 1.88997 1.89023 1.91463 1.92024 1.92045 Beta virt. eigenvalues -- 2.03325 2.05328 2.05368 2.05961 2.09526 Beta virt. eigenvalues -- 2.10121 2.29804 2.29815 2.30059 2.30408 Beta virt. eigenvalues -- 2.31132 2.33193 2.35335 2.35377 2.38519 Beta virt. eigenvalues -- 2.40025 2.40353 2.42799 2.43289 2.63537 Beta virt. eigenvalues -- 2.63930 2.64030 2.68171 2.68969 2.69085 Beta virt. eigenvalues -- 2.82377 4.82943 4.84360 4.85835 4.93488 Beta virt. eigenvalues -- 4.94652 6.98173 6.99355 7.07699 21.86955 Beta virt. eigenvalues -- 29.34123 29.34913 29.42642 127.03925 682.74165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 33.420445 -1.635650 -1.514312 -1.557543 0.053590 0.046626 2 S -1.635650 16.354221 0.160659 0.167954 0.360942 -0.015104 3 S -1.514312 0.160659 16.299058 0.148015 -0.014743 -0.012765 4 S -1.557543 0.167954 0.148015 16.320097 -0.015475 0.366329 5 C 0.053590 0.360942 -0.014743 -0.015475 5.164451 0.000005 6 C 0.046626 -0.015104 -0.012765 0.366329 0.000005 5.164475 7 C 0.043534 -0.014148 0.368860 -0.012683 0.000003 0.000000 8 C 0.053647 -0.093037 -0.011015 -0.011370 0.522809 0.000013 9 S -1.636037 0.435965 0.110594 0.117477 -0.093047 -0.011582 10 S -1.557044 0.118852 0.095464 0.413481 -0.011409 -0.093502 11 C 0.046594 -0.011622 -0.010465 -0.093516 0.000013 0.522526 12 C 0.043512 -0.011322 -0.093776 -0.010605 0.000010 0.000006 13 S -1.514441 0.110255 0.401361 0.095781 -0.011003 -0.010477 14 H 0.017327 0.000617 -0.062979 0.000753 -0.000000 -0.000000 15 H 0.017331 0.000880 0.007574 0.000869 -0.000000 -0.000000 16 H 0.016984 0.000907 0.000886 0.007620 -0.000000 -0.036554 17 H 0.016974 0.000574 0.000780 -0.062747 -0.000000 0.346839 18 H 0.016089 0.007784 0.000944 0.000952 -0.036373 -0.000000 19 H 0.016100 -0.062220 0.000699 0.000629 0.347188 -0.000000 7 8 9 10 11 12 1 Cr 0.043534 0.053647 -1.636037 -1.557044 0.046594 0.043512 2 S -0.014148 -0.093037 0.435965 0.118852 -0.011622 -0.011322 3 S 0.368860 -0.011015 0.110594 0.095464 -0.010465 -0.093776 4 S -0.012683 -0.011370 0.117477 0.413481 -0.093516 -0.010605 5 C 0.000003 0.522809 -0.093047 -0.011409 0.000013 0.000010 6 C 0.000000 0.000013 -0.011582 -0.093502 0.522526 0.000006 7 C 5.164568 0.000010 -0.011359 -0.010568 0.000006 0.522296 8 C 0.000010 5.164459 0.360883 -0.015538 0.000005 0.000003 9 S -0.011359 0.360883 16.355496 0.167948 -0.015047 -0.014213 10 S -0.010568 -0.015538 0.167948 16.318680 0.366376 -0.012616 11 C 0.000006 0.000005 -0.015047 0.366376 5.164465 0.000000 12 C 0.522296 0.000003 -0.014213 -0.012616 0.000000 5.164581 13 S -0.093770 -0.014722 0.160950 0.147732 -0.012787 0.368879 14 H 0.346682 -0.000000 0.000880 0.000868 -0.000000 -0.036637 15 H -0.036636 -0.000000 0.000616 0.000752 -0.000000 0.346682 16 H -0.000000 -0.000000 0.000570 -0.062763 0.346836 -0.000000 17 H -0.000000 -0.000000 0.000905 0.007611 -0.036551 -0.000000 18 H -0.000000 0.347191 -0.062205 0.000633 -0.000000 -0.000000 19 H -0.000000 -0.036375 0.007793 0.000954 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.514441 0.017327 0.017331 0.016984 0.016974 0.016089 2 S 0.110255 0.000617 0.000880 0.000907 0.000574 0.007784 3 S 0.401361 -0.062979 0.007574 0.000886 0.000780 0.000944 4 S 0.095781 0.000753 0.000869 0.007620 -0.062747 0.000952 5 C -0.011003 -0.000000 -0.000000 -0.000000 -0.000000 -0.036373 6 C -0.010477 -0.000000 -0.000000 -0.036554 0.346839 -0.000000 7 C -0.093770 0.346682 -0.036636 -0.000000 -0.000000 -0.000000 8 C -0.014722 -0.000000 -0.000000 -0.000000 -0.000000 0.347191 9 S 0.160950 0.000880 0.000616 0.000570 0.000905 -0.062205 10 S 0.147732 0.000868 0.000752 -0.062763 0.007611 0.000633 11 C -0.012787 -0.000000 -0.000000 0.346836 -0.036551 -0.000000 12 C 0.368879 -0.036637 0.346682 -0.000000 -0.000000 -0.000000 13 S 16.299178 0.007573 -0.062985 0.000777 0.000885 0.000702 14 H 0.007573 0.519259 -0.002561 0.000000 -0.000000 0.000000 15 H -0.062985 -0.002561 0.519256 -0.000000 0.000000 -0.000000 16 H 0.000777 0.000000 -0.000000 0.519129 -0.002616 -0.000000 17 H 0.000885 -0.000000 0.000000 -0.002616 0.519121 0.000000 18 H 0.000702 0.000000 -0.000000 -0.000000 0.000000 0.518661 19 H 0.000945 -0.000000 0.000000 0.000000 -0.000000 -0.002742 19 1 Cr 0.016100 2 S -0.062220 3 S 0.000699 4 S 0.000629 5 C 0.347188 6 C -0.000000 7 C -0.000000 8 C -0.036375 9 S 0.007793 10 S 0.000954 11 C -0.000000 12 C -0.000000 13 S 0.000945 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002742 19 H 0.518668 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr 0.044653 -0.026192 0.101603 -0.098235 -0.001966 -0.010456 2 S -0.026192 0.010370 -0.032835 0.042685 0.001417 0.000180 3 S 0.101603 -0.032835 -0.046833 -0.005587 0.003130 0.003623 4 S -0.098235 0.042685 -0.005587 0.042764 -0.002417 0.006911 5 C -0.001966 0.001417 0.003130 -0.002417 -0.001898 0.000003 6 C -0.010456 0.000180 0.003623 0.006911 0.000003 -0.009276 7 C 0.012976 -0.001430 -0.008204 -0.003350 -0.000002 -0.000000 8 C -0.001970 0.000634 0.001666 -0.001216 -0.000185 0.000002 9 S -0.026335 0.005467 -0.016136 0.021017 0.000616 0.000288 10 S -0.097931 0.021027 -0.002774 0.021095 -0.001222 0.003097 11 C -0.010457 0.000284 0.002067 0.003082 0.000002 -0.000853 12 C 0.012972 -0.000974 -0.003700 -0.001969 -0.000001 -0.000000 13 S 0.101785 -0.016138 -0.022490 -0.002767 0.001660 0.002072 14 H -0.005351 0.000559 0.003532 0.000529 -0.000000 -0.000000 15 H -0.005348 0.000271 0.001719 0.000255 -0.000000 -0.000000 16 H 0.004617 -0.000232 -0.000216 -0.001489 0.000000 -0.000027 17 H 0.004611 -0.000476 -0.000447 -0.003038 0.000000 0.001770 18 H 0.000997 -0.000323 -0.000059 -0.000035 -0.000003 0.000000 19 H 0.001006 -0.000661 -0.000126 -0.000071 0.000385 0.000000 7 8 9 10 11 12 1 Cr 0.012976 -0.001970 -0.026335 -0.097931 -0.010457 0.012972 2 S -0.001430 0.000634 0.005467 0.021027 0.000284 -0.000974 3 S -0.008204 0.001666 -0.016136 -0.002774 0.002067 -0.003700 4 S -0.003350 -0.001216 0.021017 0.021095 0.003082 -0.001969 5 C -0.000002 -0.000185 0.000616 -0.001222 0.000002 -0.000001 6 C -0.000000 0.000002 0.000288 0.003097 -0.000853 -0.000000 7 C 0.010712 -0.000001 -0.000973 -0.001965 -0.000000 0.000937 8 C -0.000001 -0.002040 0.001411 -0.002422 0.000003 -0.000002 9 S -0.000973 0.001411 0.010677 0.042663 0.000185 -0.001426 10 S -0.001965 -0.002422 0.042663 0.042463 0.006921 -0.003347 11 C -0.000000 0.000003 0.000185 0.006921 -0.009178 -0.000000 12 C 0.000937 -0.000002 -0.001426 -0.003347 -0.000000 0.010753 13 S -0.003693 0.003127 -0.032819 -0.005690 0.003626 -0.008198 14 H -0.002068 -0.000000 0.000272 0.000255 -0.000000 0.000040 15 H 0.000041 -0.000000 0.000559 0.000528 -0.000000 -0.002068 16 H 0.000000 0.000000 -0.000476 -0.003042 0.001770 0.000000 17 H 0.000000 0.000000 -0.000232 -0.001487 -0.000027 0.000000 18 H 0.000000 0.000384 -0.000656 -0.000070 0.000000 0.000000 19 H 0.000000 -0.000002 -0.000327 -0.000036 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.101785 -0.005351 -0.005348 0.004617 0.004611 0.000997 2 S -0.016138 0.000559 0.000271 -0.000232 -0.000476 -0.000323 3 S -0.022490 0.003532 0.001719 -0.000216 -0.000447 -0.000059 4 S -0.002767 0.000529 0.000255 -0.001489 -0.003038 -0.000035 5 C 0.001660 -0.000000 -0.000000 0.000000 0.000000 -0.000003 6 C 0.002072 -0.000000 -0.000000 -0.000027 0.001770 0.000000 7 C -0.003693 -0.002068 0.000041 0.000000 0.000000 0.000000 8 C 0.003127 -0.000000 -0.000000 0.000000 0.000000 0.000384 9 S -0.032819 0.000272 0.000559 -0.000476 -0.000232 -0.000656 10 S -0.005690 0.000255 0.000528 -0.003042 -0.001487 -0.000070 11 C 0.003626 -0.000000 -0.000000 0.001770 -0.000027 0.000000 12 C -0.008198 0.000040 -0.002068 0.000000 0.000000 0.000000 13 S -0.046985 0.001720 0.003530 -0.000448 -0.000216 -0.000125 14 H 0.001720 0.001147 0.000089 0.000000 0.000000 0.000000 15 H 0.003530 0.000089 0.001144 0.000000 0.000000 0.000000 16 H -0.000448 0.000000 0.000000 -0.001009 -0.000079 -0.000000 17 H -0.000216 0.000000 0.000000 -0.000079 -0.001003 -0.000000 18 H -0.000125 0.000000 0.000000 -0.000000 -0.000000 -0.000229 19 H -0.000060 0.000000 0.000000 -0.000000 -0.000000 -0.000018 19 1 Cr 0.001006 2 S -0.000661 3 S -0.000126 4 S -0.000071 5 C 0.000385 6 C 0.000000 7 C 0.000000 8 C -0.000002 9 S -0.000327 10 S -0.000036 11 C 0.000000 12 C 0.000000 13 S -0.000060 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000018 19 H -0.000238 Mulliken charges and spin densities: 1 2 1 Cr -0.393724 0.000979 2 S 0.123494 0.003634 3 S 0.125160 -0.022069 4 S 0.123983 0.018164 5 C -0.266961 -0.000481 6 C -0.266836 -0.002667 7 C -0.266798 0.002979 8 C -0.266962 -0.000612 9 S 0.123412 0.003776 10 S 0.124088 0.018064 11 C -0.266834 -0.002575 12 C -0.266802 0.003016 13 S 0.125166 -0.022110 14 H 0.208220 0.000723 15 H 0.208221 0.000720 16 H 0.208224 -0.000630 17 H 0.208226 -0.000625 18 H 0.208364 -0.000140 19 H 0.208362 -0.000148 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.393724 0.000979 2 S 0.123494 0.003634 3 S 0.125160 -0.022069 4 S 0.123983 0.018164 5 C -0.058600 -0.000629 6 C -0.058610 -0.003291 7 C -0.058578 0.003702 8 C -0.058598 -0.000752 9 S 0.123412 0.003776 10 S 0.124088 0.018064 11 C -0.058611 -0.003205 12 C -0.058582 0.003737 13 S 0.125166 -0.022110 Electronic spatial extent (au): = 644988.7039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0809 Y= 0.0909 Z= -0.0386 Tot= 0.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3383 YY= -108.3866 ZZ= -133.0546 XY= 3.5113 XZ= -10.2825 YZ= -1.2031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5882 YY= 10.5399 ZZ= -14.1281 XY= 3.5113 XZ= -10.2825 YZ= -1.2031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7115.8852 YYY= -8697.0173 ZZZ= 1794.8670 XYY= -2165.7017 XXY= -2936.6713 XXZ= 131.3051 XZZ= -2614.2913 YZZ= -3451.3695 YYZ= 471.4113 XYZ= -290.6893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291649.9562 YYYY= -460285.3901 ZZZZ= -17704.5651 XXXY= -182197.9003 XXXZ= 20385.9391 YYYX= -175803.8728 YYYZ= 38792.2210 ZZZX= 35890.0023 ZZZY= 46556.0957 XXYY= -121825.6063 XXZZ= -54251.7776 YYZZ= -92378.7598 XXYZ= 2356.3705 YYXZ= 2139.3935 ZZXY= -67622.0750 N-N= 2.017046434491D+03 E-N=-1.273197462468D+04 KE= 3.658222870281D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.00015 -0.01927 -0.00688 -0.00643 2 S(33) -0.00416 -0.71432 -0.25489 -0.23827 3 S(33) 0.02303 3.95503 1.41125 1.31926 4 S(33) -0.01944 -3.33832 -1.19119 -1.11354 5 C(13) -0.00113 -0.63369 -0.22611 -0.21137 6 C(13) -0.00537 -3.01775 -1.07681 -1.00661 7 C(13) 0.00631 3.54879 1.26630 1.18375 8 C(13) -0.00115 -0.64599 -0.23051 -0.21548 9 S(33) -0.00409 -0.70280 -0.25078 -0.23443 10 S(33) -0.01948 -3.34535 -1.19371 -1.11589 11 C(13) -0.00535 -3.00926 -1.07378 -1.00378 12 C(13) 0.00632 3.55305 1.26782 1.18517 13 S(33) 0.02301 3.95224 1.41026 1.31832 14 H(1) 0.00019 0.41624 0.14852 0.13884 15 H(1) 0.00019 0.41467 0.14796 0.13832 16 H(1) -0.00017 -0.37071 -0.13228 -0.12366 17 H(1) -0.00016 -0.36691 -0.13092 -0.12239 18 H(1) -0.00004 -0.08548 -0.03050 -0.02851 19 H(1) -0.00004 -0.09128 -0.03257 -0.03045 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.973809 -1.207822 0.234013 2 Atom -0.002175 0.014571 -0.012395 3 Atom 0.030232 -0.009232 -0.021000 4 Atom 0.004632 0.001668 -0.006300 5 Atom 0.013196 -0.011646 -0.001550 6 Atom 0.002980 -0.008187 0.005208 7 Atom 0.000926 0.005174 -0.006100 8 Atom 0.005346 -0.011765 0.006419 9 Atom -0.024223 0.014856 0.009367 10 Atom -0.020305 0.001463 0.018842 11 Atom 0.007508 -0.008093 0.000585 12 Atom -0.005953 0.005153 0.000800 13 Atom 0.000182 -0.009135 0.008953 14 Atom 0.000032 -0.000138 0.000106 15 Atom -0.000187 -0.000137 0.000324 16 Atom 0.000601 -0.000293 -0.000308 17 Atom 0.000195 -0.000294 0.000099 18 Atom 0.000327 -0.000571 0.000244 19 Atom 0.000664 -0.000568 -0.000096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.413642 -0.456153 0.197723 2 Atom -0.005141 0.016090 -0.039236 3 Atom -0.011644 -0.001111 -0.046170 4 Atom -0.036863 0.018800 -0.032815 5 Atom -0.010379 -0.001085 -0.005127 6 Atom 0.003418 -0.003301 -0.009315 7 Atom -0.005742 0.002723 0.001345 8 Atom -0.002453 -0.007419 0.011234 9 Atom 0.026944 -0.001672 0.028831 10 Atom 0.002086 -0.001427 0.049366 11 Atom 0.009458 0.000364 0.003180 12 Atom -0.004683 -0.002903 0.003619 13 Atom 0.028595 -0.025247 0.038067 14 Atom -0.000181 0.000269 0.000282 15 Atom -0.000334 0.000090 -0.000039 16 Atom 0.000268 -0.000153 0.000020 17 Atom 0.000154 -0.000478 -0.000220 18 Atom -0.000169 -0.000401 0.000421 19 Atom -0.000435 -0.000132 -0.000137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2925 39.057 13.936 13.028 0.1637 0.9834 -0.0785 1 Cr(53) Bbb 0.0166 -0.503 -0.179 -0.168 0.4303 0.0004 0.9027 Bcc 1.2758 -38.554 -13.757 -12.860 0.8877 -0.1815 -0.4231 Baa -0.0430 -1.765 -0.630 -0.589 -0.2524 0.5292 0.8101 2 S(33) Bbb -0.0034 -0.139 -0.050 -0.046 0.9280 0.3696 0.0477 Bcc 0.0464 1.904 0.679 0.635 -0.2742 0.7638 -0.5844 Baa -0.0625 -2.560 -0.914 -0.854 0.0923 0.6640 0.7420 3 S(33) Bbb 0.0233 0.953 0.340 0.318 0.7127 0.4764 -0.5149 Bcc 0.0392 1.607 0.573 0.536 0.6954 -0.5764 0.4292 Baa -0.0402 -1.649 -0.588 -0.550 0.4113 0.7583 0.5058 4 S(33) Bbb -0.0200 -0.820 -0.293 -0.273 -0.6936 -0.0996 0.7134 Bcc 0.0602 2.469 0.881 0.823 -0.5914 0.6442 -0.4850 Baa -0.0171 -2.300 -0.821 -0.767 0.3172 0.8941 0.3161 5 C(13) Bbb 0.0001 0.020 0.007 0.007 -0.1465 -0.2831 0.9478 Bcc 0.0170 2.280 0.814 0.761 0.9370 -0.3470 0.0411 Baa -0.0131 -1.760 -0.628 -0.587 -0.1004 0.8941 0.4364 6 C(13) Bbb 0.0009 0.123 0.044 0.041 0.8914 -0.1140 0.4386 Bcc 0.0122 1.637 0.584 0.546 -0.4419 -0.4331 0.7856 Baa -0.0080 -1.068 -0.381 -0.356 -0.4425 -0.2807 0.8517 7 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.6862 0.5055 0.5231 Bcc 0.0092 1.233 0.440 0.411 -0.5773 0.8159 -0.0310 Baa -0.0172 -2.304 -0.822 -0.769 -0.0479 0.8959 -0.4417 8 C(13) Bbb 0.0002 0.028 0.010 0.009 0.8299 0.2818 0.4815 Bcc 0.0170 2.276 0.812 0.759 -0.5559 0.3435 0.7570 Baa -0.0429 -1.757 -0.627 -0.586 0.7894 -0.5263 0.3158 9 S(33) Bbb -0.0037 -0.151 -0.054 -0.050 -0.5475 -0.3710 0.7501 Bcc 0.0465 1.908 0.681 0.636 0.2776 0.7651 0.5810 Baa -0.0403 -1.652 -0.589 -0.551 -0.1249 0.7602 -0.6376 10 S(33) Bbb -0.0200 -0.820 -0.292 -0.273 0.9922 0.0937 -0.0826 Bcc 0.0603 2.471 0.882 0.824 0.0031 0.6430 0.7659 Baa -0.0131 -1.758 -0.627 -0.586 -0.4061 0.8924 -0.1966 11 C(13) Bbb 0.0009 0.118 0.042 0.039 -0.2170 0.1148 0.9694 Bcc 0.0122 1.640 0.585 0.547 0.8877 0.4364 0.1470 Baa -0.0080 -1.068 -0.381 -0.356 0.9395 0.2817 0.1949 12 C(13) Bbb -0.0012 -0.166 -0.059 -0.056 -0.0267 -0.5071 0.8615 Bcc 0.0092 1.235 0.441 0.412 -0.3415 0.8145 0.4689 Baa -0.0624 -2.559 -0.913 -0.854 -0.5201 0.6635 -0.5379 13 S(33) Bbb 0.0232 0.950 0.339 0.317 0.8482 0.4752 -0.2339 Bcc 0.0392 1.609 0.574 0.537 -0.1004 0.5779 0.8099 Baa -0.0005 -0.266 -0.095 -0.089 0.5033 0.6750 -0.5394 14 H(1) Bbb 0.0001 0.070 0.025 0.023 0.6995 -0.6848 -0.2043 Bcc 0.0004 0.196 0.070 0.065 0.5073 0.2745 0.8169 Baa -0.0005 -0.266 -0.095 -0.089 0.7364 0.6748 -0.0489 15 H(1) Bbb 0.0001 0.070 0.025 0.023 -0.5980 0.6831 0.4193 Bcc 0.0004 0.196 0.070 0.065 0.3163 -0.2795 0.9065 Baa -0.0004 -0.219 -0.078 -0.073 -0.2895 0.7595 -0.5825 16 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 -0.0429 0.5976 0.8006 Bcc 0.0007 0.371 0.132 0.124 0.9562 0.2568 -0.1405 Baa -0.0004 -0.218 -0.078 -0.073 0.2667 0.7671 0.5835 17 H(1) Bbb -0.0003 -0.154 -0.055 -0.051 0.6551 -0.5884 0.4740 Bcc 0.0007 0.372 0.133 0.124 0.7069 0.2559 -0.6594 Baa -0.0007 -0.400 -0.143 -0.133 -0.0010 0.9206 -0.3906 18 H(1) Bbb -0.0001 -0.034 -0.012 -0.011 0.7446 0.2614 0.6142 Bcc 0.0008 0.434 0.155 0.145 -0.6675 0.2902 0.6858 Baa -0.0008 -0.401 -0.143 -0.134 0.3059 0.9176 0.2538 19 H(1) Bbb -0.0001 -0.032 -0.011 -0.011 0.0133 -0.2707 0.9626 Bcc 0.0008 0.432 0.154 0.144 0.9520 -0.2911 -0.0950 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 14:01:15 2017, MaxMem= 16106127360 cpu: 8.4 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-19\FOpt\UB3LYP\Gen\C6H6Cr1S6\DSMALL\01-Nov-2017\0\\ #p opt freq ub3lyp/gen guess=read geom=connectivity symmetry=none\\DUJ DAN\\0,1\Cr,20.2652403922,25.9987765057,-4.4846701524\S,20.9491964147, 26.8776682056,-6.5385050077\S,19.6141244798,24.2615770573,-5.894169536 6\S,18.2490377413,26.8910439824,-5.2447772934\C,22.4567801198,27.62461 95653,-6.2936993388\C,17.5080567725,27.6757461815,-3.9315053049\C,20.0 238754509,22.7984073894,-5.1326658551\C,23.050463575,27.6236410337,-5. 0513353376\S,22.2932441946,26.8757697504,-3.7254640248\S,19.5894570239 ,26.8928414302,-2.4393919568\C,18.1018647001,27.6766641546,-2.68888574 74\C,20.6165851947,22.7983827305,-3.8893264642\S,20.9503728565,24.2615 217221,-3.0915554229\H,19.8062782478,21.8718971802,-5.6594538335\H,20. 8887188355,21.8718528443,-3.3885676605\H,17.6431894516,28.1785202698,- 1.8397313828\H,16.5588650908,28.1767120833,-4.1086262208\H,24.01405945 06,28.0992308355,-4.8820183423\H,22.9305870077,28.1011520782,-7.149151 1176\\Version=ES64L-G16RevA.03\HF=-3665.9095337\S2=0.275423\S2-1=0.\S2 A=0.004278\RMSD=7.273e-09\RMSF=7.790e-05\Dipole=0.031848,0.0357793,-0. 0151824\Quadrupole=2.6677299,7.8361407,-10.5038705,2.6105578,-7.644792 4,-0.8944583\PG=Unknown\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Leave Link 9999 at Wed Nov 1 14:01:15 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 Job cpu time: 0 days 6 hours 5 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 22 minutes 54.1 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 14:01:15 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 14:01:15 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) Structure from the checkpoint file: "uopt.chk" ------ DUJDAN ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cr,0,20.2652403922,25.9987765057,-4.4846701524 S,0,20.9491964147,26.8776682056,-6.5385050077 S,0,19.6141244798,24.2615770573,-5.8941695366 S,0,18.2490377413,26.8910439824,-5.2447772934 C,0,22.4567801198,27.6246195653,-6.2936993388 C,0,17.5080567725,27.6757461815,-3.9315053049 C,0,20.0238754509,22.7984073894,-5.1326658551 C,0,23.050463575,27.6236410337,-5.0513353376 S,0,22.2932441946,26.8757697504,-3.7254640248 S,0,19.5894570239,26.8928414302,-2.4393919568 C,0,18.1018647001,27.6766641546,-2.6888857474 C,0,20.6165851947,22.7983827305,-3.8893264642 S,0,20.9503728565,24.2615217221,-3.0915554229 H,0,19.8062782478,21.8718971802,-5.6594538335 H,0,20.8887188355,21.8718528443,-3.3885676605 H,0,17.6431894516,28.1785202698,-1.8397313828 H,0,16.5588650908,28.1767120833,-4.1086262208 H,0,24.0140594506,28.0992308355,-4.8820183423 H,0,22.9305870077,28.1011520782,-7.1491511176 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 14:01:16 2017, MaxMem= 16106127360 cpu: 12.7 elap: 0.8 (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) 2.3363 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3299 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3322 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3363 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3322 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.3299 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.7002 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.6996 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.6999 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3769 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.3772 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.3774 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.7002 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.6999 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.6996 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 80.2406 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 79.7844 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 83.7043 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 135.3607 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 136.0588 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 81.1699 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 135.9763 calculate D2E/DX2 analytically ! ! A8 A(3,1,10) 137.3398 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 83.5663 calculate D2E/DX2 analytically ! ! A10 A(4,1,9) 135.4579 calculate D2E/DX2 analytically ! ! A11 A(4,1,10) 83.607 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 137.2556 calculate D2E/DX2 analytically ! ! A13 A(9,1,10) 79.784 calculate D2E/DX2 analytically ! ! A14 A(9,1,13) 80.2314 calculate D2E/DX2 analytically ! ! A15 A(10,1,13) 81.1807 calculate D2E/DX2 analytically ! ! A16 A(1,2,5) 107.354 calculate D2E/DX2 analytically ! ! A17 A(1,3,7) 107.6656 calculate D2E/DX2 analytically ! ! A18 A(1,4,6) 107.5577 calculate D2E/DX2 analytically ! ! A19 A(2,5,8) 120.7919 calculate D2E/DX2 analytically ! ! A20 A(2,5,19) 117.7382 calculate D2E/DX2 analytically ! ! A21 A(8,5,19) 121.4698 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 120.6263 calculate D2E/DX2 analytically ! ! A23 A(4,6,17) 117.8505 calculate D2E/DX2 analytically ! ! A24 A(11,6,17) 121.5225 calculate D2E/DX2 analytically ! ! A25 A(3,7,12) 120.5441 calculate D2E/DX2 analytically ! ! A26 A(3,7,14) 117.9077 calculate D2E/DX2 analytically ! ! A27 A(12,7,14) 121.5478 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 120.7912 calculate D2E/DX2 analytically ! ! A29 A(5,8,18) 121.4699 calculate D2E/DX2 analytically ! ! A30 A(9,8,18) 117.7389 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 107.3558 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 107.5555 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 120.6268 calculate D2E/DX2 analytically ! ! A34 A(6,11,16) 121.5225 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 117.85 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 120.5442 calculate D2E/DX2 analytically ! ! A37 A(7,12,15) 121.5481 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 117.9074 calculate D2E/DX2 analytically ! ! A39 A(1,13,12) 107.6674 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -139.2891 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 138.0229 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) -0.437 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) 68.1141 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -69.3078 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 138.0668 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,7) -140.8729 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 67.8265 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,7) -70.4374 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,7) -0.9281 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -137.0348 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) 141.3786 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) -67.0316 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,6) 1.3586 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,6) 70.9607 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 0.4312 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,8) 69.3588 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,8) -68.0701 calculate D2E/DX2 analytically ! ! D19 D(10,1,9,8) -137.9237 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,8) 139.3757 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,11) 67.0778 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,11) -70.9047 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) -1.3636 calculate D2E/DX2 analytically ! ! D24 D(9,1,10,11) 137.1351 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,11) -141.2893 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,12) -67.8003 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,12) 0.925 calculate D2E/DX2 analytically ! ! D28 D(4,1,13,12) 70.4616 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,12) -137.9842 calculate D2E/DX2 analytically ! ! D30 D(10,1,13,12) 140.9563 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) 0.3868 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,19) -179.5286 calculate D2E/DX2 analytically ! ! D33 D(1,3,7,12) 0.8078 calculate D2E/DX2 analytically ! ! D34 D(1,3,7,14) -178.9808 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,11) -1.17 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) 178.5287 calculate D2E/DX2 analytically ! ! D37 D(2,5,8,9) -0.0145 calculate D2E/DX2 analytically ! ! D38 D(2,5,8,18) -179.9219 calculate D2E/DX2 analytically ! ! D39 D(19,5,8,9) 179.8978 calculate D2E/DX2 analytically ! ! D40 D(19,5,8,18) -0.0097 calculate D2E/DX2 analytically ! ! D41 D(4,6,11,10) -0.0126 calculate D2E/DX2 analytically ! ! D42 D(4,6,11,16) 179.6778 calculate D2E/DX2 analytically ! ! D43 D(17,6,11,10) -179.7 calculate D2E/DX2 analytically ! ! D44 D(17,6,11,16) -0.0097 calculate D2E/DX2 analytically ! ! D45 D(3,7,12,13) -0.0078 calculate D2E/DX2 analytically ! ! D46 D(3,7,12,15) -179.7868 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,13) 179.773 calculate D2E/DX2 analytically ! ! D48 D(14,7,12,15) -0.0061 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,1) -0.366 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,1) 179.5448 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,6) 1.1881 calculate D2E/DX2 analytically ! ! D52 D(1,10,11,16) -178.5134 calculate D2E/DX2 analytically ! ! D53 D(7,12,13,1) -0.7966 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,1) 178.9903 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 14:01:16 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 20.265240 25.998777 -4.484670 2 16 0 20.949196 26.877668 -6.538505 3 16 0 19.614124 24.261577 -5.894170 4 16 0 18.249038 26.891044 -5.244777 5 6 0 22.456780 27.624620 -6.293699 6 6 0 17.508057 27.675746 -3.931505 7 6 0 20.023875 22.798407 -5.132666 8 6 0 23.050464 27.623641 -5.051335 9 16 0 22.293244 26.875770 -3.725464 10 16 0 19.589457 26.892841 -2.439392 11 6 0 18.101865 27.676664 -2.688886 12 6 0 20.616585 22.798383 -3.889326 13 16 0 20.950373 24.261522 -3.091555 14 1 0 19.806278 21.871897 -5.659454 15 1 0 20.888719 21.871853 -3.388568 16 1 0 17.643189 28.178520 -1.839731 17 1 0 16.558865 28.176712 -4.108626 18 1 0 24.014059 28.099231 -4.882018 19 1 0 22.930587 28.101152 -7.149151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.336340 0.000000 3 S 2.329915 3.006912 0.000000 4 S 2.332161 2.994122 3.033030 0.000000 5 C 3.273958 1.700198 4.421580 4.398121 0.000000 6 C 3.274184 4.390310 4.465884 1.699851 5.483834 7 C 3.274220 4.412819 1.699603 4.462319 5.528051 8 C 3.273952 2.680200 4.880806 4.860844 1.376927 9 S 2.336303 3.117638 4.326080 4.320203 2.680178 10 S 2.332209 4.318779 4.342770 3.109166 4.859293 11 C 3.274193 4.854406 4.921747 2.677955 5.653554 12 C 3.274202 4.875382 2.676800 4.918577 5.697358 13 S 2.329856 4.327318 3.104868 4.341424 4.881948 14 H 4.315309 5.209293 2.408855 5.271507 6.365630 15 H 4.315283 5.914723 3.689636 5.967052 6.632717 16 H 4.315337 5.890702 5.972060 3.690391 6.581435 17 H 4.315325 5.183323 5.277410 2.408416 6.313854 18 H 4.315488 3.691822 5.925493 5.901422 2.154813 19 H 4.315497 2.407428 5.226494 5.196913 1.087830 6 7 8 9 10 6 C 0.000000 7 C 5.617879 0.000000 8 C 5.654645 5.696466 0.000000 9 S 4.855969 4.873924 1.700185 0.000000 10 S 2.677979 4.920044 4.397145 2.994117 0.000000 11 C 1.377212 5.784771 5.483850 4.391308 1.699869 12 C 5.783892 1.377388 5.527852 4.411703 4.463395 13 S 4.920567 2.676795 4.422100 3.006566 3.033357 14 H 6.477059 1.087785 6.631523 5.913041 5.968726 15 H 6.738608 2.156000 6.365611 5.208203 5.272508 16 H 2.155588 6.742158 6.313549 5.184222 2.408427 17 H 1.087798 6.479284 6.582966 5.892569 3.690414 18 H 6.588694 6.639512 1.087829 2.407422 5.196047 19 H 6.319656 6.374503 2.154813 3.691802 5.899576 11 12 13 14 15 11 C 0.000000 12 C 5.618052 0.000000 13 S 4.465349 1.699597 0.000000 14 H 6.739779 2.155997 3.689629 0.000000 15 H 6.477032 1.087784 2.408845 2.515671 0.000000 16 H 1.087799 6.479800 5.277064 7.683927 7.259918 17 H 2.155588 6.740891 5.970636 7.259576 7.682276 18 H 6.320003 6.373952 5.226848 7.555760 7.125895 19 H 6.587163 6.640815 5.926896 7.126298 7.557472 16 17 18 19 16 H 0.000000 17 H 2.514686 0.000000 18 H 7.060438 7.495603 0.000000 19 H 7.493497 7.060407 2.512729 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4206749 0.4093426 0.3557690 Leave Link 202 at Wed Nov 1 14:01:16 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from chk: "uopt.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 2017.0464344908 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 14:01:16 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 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 14:01:17 2017, MaxMem= 16106127360 cpu: 8.8 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 1 14:01:17 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: "uopt.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 = 0.2754 S= 0.2249 Leave Link 401 at Wed Nov 1 14:01:18 2017, MaxMem= 16106127360 cpu: 13.5 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -3665.90953372200 DIIS: error= 3.39D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90953372200 IErMin= 1 ErrMin= 3.39D-09 ErrMax= 3.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 2.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=4.19D-07 OVMax= 7.04D-08 SCF Done: E(UB3LYP) = -3665.90953372 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.2754 S= 0.2249 = 0.000000000000E+00 KE= 3.658222869553D+03 PE=-1.273197462395D+04 EE= 3.390795786186D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.2754, after 0.0043 Leave Link 502 at Wed Nov 1 14:01:29 2017, MaxMem= 16106127360 cpu: 172.6 elap: 10.8 (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 0.53813188D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85142640D-01 **** Warning!!: The largest beta MO coefficient is 0.53808000D+02 **** Warning!!: The smallest beta delta epsilon is 0.85393472D-01 Leave Link 801 at Wed Nov 1 14:01:29 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1101.exe) Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Leave Link 1101 at Wed Nov 1 14:01:30 2017, MaxMem= 16106127360 cpu: 11.0 elap: 0.7 (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 14:01:30 2017, MaxMem= 16106127360 cpu: 1.0 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 14:05:20 2017, MaxMem= 16106127360 cpu: 3683.5 elap: 230.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5901 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1702560643. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.53D-14 1.67D-09 XBig12= 1.98D+03 2.45D+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= 7.62D+02 4.58D+00. 57 vectors produced by pass 2 Test12= 5.53D-14 1.67D-09 XBig12= 3.47D+01 9.11D-01. 57 vectors produced by pass 3 Test12= 5.53D-14 1.67D-09 XBig12= 8.88D-01 2.52D-01. 57 vectors produced by pass 4 Test12= 5.53D-14 1.67D-09 XBig12= 1.29D-02 3.09D-02. 57 vectors produced by pass 5 Test12= 5.53D-14 1.67D-09 XBig12= 1.11D-04 1.48D-03. 57 vectors produced by pass 6 Test12= 5.53D-14 1.67D-09 XBig12= 1.04D-06 1.21D-04. 45 vectors produced by pass 7 Test12= 5.53D-14 1.67D-09 XBig12= 6.90D-09 1.19D-05. 15 vectors produced by pass 8 Test12= 5.53D-14 1.67D-09 XBig12= 3.96D-11 7.90D-07. 3 vectors produced by pass 9 Test12= 5.53D-14 1.67D-09 XBig12= 2.46D-13 5.58D-08. 2 vectors produced by pass 10 Test12= 5.53D-14 1.67D-09 XBig12= 1.61D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 464 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.66 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 14:12:29 2017, MaxMem= 16106127360 cpu: 6869.5 elap: 429.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.76291 -88.88431 -88.88429 -88.88374 -88.88372 Alpha occ. eigenvalues -- -88.88351 -88.88349 -24.74437 -21.05321 -21.04620 Alpha occ. eigenvalues -- -21.03223 -10.23679 -10.23673 -10.23663 -10.23624 Alpha occ. eigenvalues -- -10.23618 -10.23608 -7.95792 -7.95787 -7.95746 Alpha occ. eigenvalues -- -7.95741 -7.95730 -7.95725 -5.92058 -5.92054 Alpha occ. eigenvalues -- -5.92012 -5.92007 -5.91993 -5.91989 -5.91772 Alpha occ. eigenvalues -- -5.91770 -5.91733 -5.91731 -5.91720 -5.91719 Alpha occ. eigenvalues -- -5.91488 -5.91486 -5.91440 -5.91437 -5.91406 Alpha occ. eigenvalues -- -5.91403 -2.91282 -1.87881 -1.85523 -1.84193 Alpha occ. eigenvalues -- -0.85367 -0.84858 -0.84824 -0.76494 -0.75383 Alpha occ. eigenvalues -- -0.75349 -0.69018 -0.66347 -0.66306 -0.56839 Alpha occ. eigenvalues -- -0.54334 -0.54256 -0.50251 -0.49902 -0.49896 Alpha occ. eigenvalues -- -0.47283 -0.40820 -0.40756 -0.40359 -0.37339 Alpha occ. eigenvalues -- -0.37184 -0.37133 -0.37031 -0.35870 -0.32809 Alpha occ. eigenvalues -- -0.30433 -0.30238 -0.30014 -0.29875 -0.27717 Alpha occ. eigenvalues -- -0.27509 -0.27302 -0.25737 -0.24717 -0.23644 Alpha occ. eigenvalues -- -0.22340 Alpha virt. eigenvalues -- -0.13826 -0.10796 -0.10422 -0.05349 -0.05008 Alpha virt. eigenvalues -- -0.01772 -0.01733 -0.00967 0.01223 0.01994 Alpha virt. eigenvalues -- 0.02046 0.02357 0.02656 0.04249 0.04371 Alpha virt. eigenvalues -- 0.04422 0.05815 0.06252 0.06299 0.07142 Alpha virt. eigenvalues -- 0.08740 0.08800 0.08907 0.09017 0.09115 Alpha virt. eigenvalues -- 0.09835 0.09968 0.10021 0.10643 0.12334 Alpha virt. eigenvalues -- 0.12650 0.12719 0.12870 0.12918 0.13566 Alpha virt. eigenvalues -- 0.13649 0.14828 0.15062 0.17828 0.17849 Alpha virt. eigenvalues -- 0.18563 0.18621 0.18731 0.18732 0.19046 Alpha virt. eigenvalues -- 0.21764 0.22419 0.24403 0.24573 0.24838 Alpha virt. eigenvalues -- 0.24915 0.25154 0.30346 0.30991 0.31066 Alpha virt. eigenvalues -- 0.31632 0.31990 0.34577 0.34991 0.36216 Alpha virt. eigenvalues -- 0.38585 0.42433 0.42691 0.44909 0.47208 Alpha virt. eigenvalues -- 0.47250 0.48157 0.48242 0.50034 0.52056 Alpha virt. eigenvalues -- 0.52362 0.52709 0.52820 0.54168 0.54255 Alpha virt. eigenvalues -- 0.55668 0.55696 0.56419 0.56459 0.57071 Alpha virt. eigenvalues -- 0.58005 0.59156 0.61506 0.61715 0.63858 Alpha virt. eigenvalues -- 0.64564 0.65934 0.66295 0.66747 0.67167 Alpha virt. eigenvalues -- 0.68527 0.69336 0.69603 0.70456 0.71022 Alpha virt. eigenvalues -- 0.71132 0.75718 0.76857 0.77771 0.78048 Alpha virt. eigenvalues -- 0.79734 0.79936 0.82087 0.83486 0.85560 Alpha virt. eigenvalues -- 0.85625 0.85681 0.86129 0.87164 0.87679 Alpha virt. eigenvalues -- 0.87838 0.87970 0.89311 0.89637 0.91512 Alpha virt. eigenvalues -- 0.91656 0.93300 0.93691 0.94147 0.97186 Alpha virt. eigenvalues -- 0.97298 0.97377 0.97863 0.98075 1.01231 Alpha virt. eigenvalues -- 1.02527 1.02696 1.07518 1.07975 1.08159 Alpha virt. eigenvalues -- 1.08528 1.09391 1.09883 1.11187 1.11198 Alpha virt. eigenvalues -- 1.11232 1.11321 1.12332 1.15217 1.19833 Alpha virt. eigenvalues -- 1.20576 1.20781 1.32809 1.37311 1.37919 Alpha virt. eigenvalues -- 1.37951 1.42040 1.45432 1.45655 1.47824 Alpha virt. eigenvalues -- 1.47943 1.50219 1.50799 1.64582 1.64705 Alpha virt. eigenvalues -- 1.65280 1.70009 1.70410 1.82616 1.88883 Alpha virt. eigenvalues -- 1.88987 1.89030 1.91463 1.92018 1.92052 Alpha virt. eigenvalues -- 2.03327 2.05326 2.05369 2.05962 2.09531 Alpha virt. eigenvalues -- 2.10118 2.29795 2.29822 2.30061 2.30408 Alpha virt. eigenvalues -- 2.31166 2.33193 2.35336 2.35378 2.38441 Alpha virt. eigenvalues -- 2.39874 2.40425 2.42862 2.43282 2.63536 Alpha virt. eigenvalues -- 2.63924 2.64038 2.68171 2.68966 2.69089 Alpha virt. eigenvalues -- 2.82367 4.82856 4.84331 4.85916 4.93663 Alpha virt. eigenvalues -- 4.94472 6.98010 6.99518 7.07676 21.86948 Alpha virt. eigenvalues -- 29.33971 29.35065 29.42626 127.03922 682.74165 Beta occ. eigenvalues -- -215.76292 -88.88430 -88.88428 -88.88369 -88.88367 Beta occ. eigenvalues -- -88.88358 -88.88356 -24.74433 -21.05296 -21.04644 Beta occ. eigenvalues -- -21.03212 -10.23675 -10.23671 -10.23669 -10.23620 Beta occ. eigenvalues -- -10.23617 -10.23615 -7.95791 -7.95786 -7.95742 Beta occ. eigenvalues -- -7.95737 -7.95735 -7.95730 -5.92057 -5.92053 Beta occ. eigenvalues -- -5.92006 -5.92002 -5.92000 -5.91996 -5.91771 Beta occ. eigenvalues -- -5.91770 -5.91729 -5.91728 -5.91726 -5.91725 Beta occ. eigenvalues -- -5.91485 -5.91482 -5.91427 -5.91424 -5.91423 Beta occ. eigenvalues -- -5.91420 -2.91269 -1.87846 -1.85558 -1.84152 Beta occ. eigenvalues -- -0.85368 -0.84853 -0.84831 -0.76495 -0.75384 Beta occ. eigenvalues -- -0.75352 -0.69019 -0.66353 -0.66303 -0.56839 Beta occ. eigenvalues -- -0.54331 -0.54262 -0.50252 -0.49901 -0.49898 Beta occ. eigenvalues -- -0.47283 -0.40818 -0.40760 -0.40360 -0.37344 Beta occ. eigenvalues -- -0.37184 -0.37116 -0.37050 -0.35871 -0.32812 Beta occ. eigenvalues -- -0.30444 -0.30233 -0.30037 -0.29862 -0.27711 Beta occ. eigenvalues -- -0.27480 -0.27343 -0.25737 -0.24686 -0.23610 Beta occ. eigenvalues -- -0.22368 Beta virt. eigenvalues -- -0.13829 -0.10751 -0.10432 -0.05412 -0.04944 Beta virt. eigenvalues -- -0.01766 -0.01737 -0.00966 0.01222 0.01996 Beta virt. eigenvalues -- 0.02046 0.02353 0.02656 0.04248 0.04377 Beta virt. eigenvalues -- 0.04417 0.05814 0.06251 0.06296 0.07146 Beta virt. eigenvalues -- 0.08753 0.08785 0.08909 0.09012 0.09119 Beta virt. eigenvalues -- 0.09836 0.09958 0.10031 0.10644 0.12333 Beta virt. eigenvalues -- 0.12651 0.12718 0.12881 0.12903 0.13565 Beta virt. eigenvalues -- 0.13649 0.14820 0.15068 0.17827 0.17849 Beta virt. eigenvalues -- 0.18564 0.18623 0.18726 0.18734 0.19044 Beta virt. eigenvalues -- 0.21763 0.22422 0.24395 0.24583 0.24837 Beta virt. eigenvalues -- 0.24968 0.25110 0.30346 0.30989 0.31059 Beta virt. eigenvalues -- 0.31612 0.32009 0.34578 0.34988 0.36225 Beta virt. eigenvalues -- 0.38584 0.42444 0.42681 0.44908 0.47218 Beta virt. eigenvalues -- 0.47240 0.48154 0.48244 0.50033 0.52040 Beta virt. eigenvalues -- 0.52377 0.52708 0.52818 0.54164 0.54259 Beta virt. eigenvalues -- 0.55678 0.55685 0.56419 0.56460 0.57068 Beta virt. eigenvalues -- 0.58004 0.59156 0.61524 0.61695 0.63856 Beta virt. eigenvalues -- 0.64563 0.65935 0.66294 0.66745 0.67167 Beta virt. eigenvalues -- 0.68525 0.69325 0.69613 0.70442 0.71035 Beta virt. eigenvalues -- 0.71132 0.75718 0.76857 0.77769 0.78045 Beta virt. eigenvalues -- 0.79735 0.79933 0.82086 0.83484 0.85558 Beta virt. eigenvalues -- 0.85625 0.85678 0.86090 0.87207 0.87691 Beta virt. eigenvalues -- 0.87828 0.87969 0.89313 0.89637 0.91517 Beta virt. eigenvalues -- 0.91649 0.93298 0.93698 0.94133 0.97180 Beta virt. eigenvalues -- 0.97295 0.97382 0.97893 0.98049 1.01243 Beta virt. eigenvalues -- 1.02496 1.02720 1.07513 1.07968 1.08169 Beta virt. eigenvalues -- 1.08558 1.09375 1.09882 1.11190 1.11195 Beta virt. eigenvalues -- 1.11209 1.11324 1.12331 1.15219 1.19832 Beta virt. eigenvalues -- 1.20574 1.20780 1.32839 1.37292 1.37938 Beta virt. eigenvalues -- 1.37952 1.42039 1.45420 1.45655 1.47749 Beta virt. eigenvalues -- 1.47975 1.50278 1.50782 1.64614 1.64680 Beta virt. eigenvalues -- 1.65280 1.69930 1.70478 1.82622 1.88879 Beta virt. eigenvalues -- 1.88997 1.89023 1.91463 1.92024 1.92045 Beta virt. eigenvalues -- 2.03325 2.05328 2.05368 2.05961 2.09526 Beta virt. eigenvalues -- 2.10121 2.29804 2.29815 2.30059 2.30408 Beta virt. eigenvalues -- 2.31132 2.33193 2.35335 2.35377 2.38519 Beta virt. eigenvalues -- 2.40025 2.40353 2.42799 2.43289 2.63537 Beta virt. eigenvalues -- 2.63930 2.64030 2.68171 2.68969 2.69085 Beta virt. eigenvalues -- 2.82377 4.82943 4.84360 4.85835 4.93488 Beta virt. eigenvalues -- 4.94652 6.98173 6.99355 7.07699 21.86955 Beta virt. eigenvalues -- 29.34123 29.34913 29.42642 127.03925 682.74165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 33.420445 -1.635650 -1.514312 -1.557543 0.053590 0.046626 2 S -1.635650 16.354221 0.160659 0.167954 0.360941 -0.015104 3 S -1.514312 0.160659 16.299058 0.148015 -0.014743 -0.012765 4 S -1.557543 0.167954 0.148015 16.320097 -0.015475 0.366329 5 C 0.053590 0.360941 -0.014743 -0.015475 5.164451 0.000005 6 C 0.046626 -0.015104 -0.012765 0.366329 0.000005 5.164475 7 C 0.043534 -0.014148 0.368860 -0.012683 0.000003 0.000000 8 C 0.053647 -0.093037 -0.011015 -0.011370 0.522809 0.000013 9 S -1.636037 0.435965 0.110594 0.117477 -0.093047 -0.011582 10 S -1.557044 0.118852 0.095464 0.413481 -0.011409 -0.093502 11 C 0.046594 -0.011622 -0.010465 -0.093516 0.000013 0.522526 12 C 0.043512 -0.011322 -0.093776 -0.010605 0.000010 0.000006 13 S -1.514441 0.110255 0.401361 0.095781 -0.011003 -0.010477 14 H 0.017327 0.000617 -0.062979 0.000753 -0.000000 -0.000000 15 H 0.017331 0.000880 0.007574 0.000869 -0.000000 -0.000000 16 H 0.016984 0.000907 0.000886 0.007620 -0.000000 -0.036554 17 H 0.016974 0.000574 0.000780 -0.062747 -0.000000 0.346839 18 H 0.016089 0.007784 0.000944 0.000952 -0.036373 -0.000000 19 H 0.016100 -0.062220 0.000699 0.000629 0.347188 -0.000000 7 8 9 10 11 12 1 Cr 0.043534 0.053647 -1.636037 -1.557044 0.046594 0.043512 2 S -0.014148 -0.093037 0.435965 0.118852 -0.011622 -0.011322 3 S 0.368860 -0.011015 0.110594 0.095464 -0.010465 -0.093776 4 S -0.012683 -0.011370 0.117477 0.413481 -0.093516 -0.010605 5 C 0.000003 0.522809 -0.093047 -0.011409 0.000013 0.000010 6 C 0.000000 0.000013 -0.011582 -0.093502 0.522526 0.000006 7 C 5.164568 0.000010 -0.011359 -0.010568 0.000006 0.522296 8 C 0.000010 5.164459 0.360883 -0.015538 0.000005 0.000003 9 S -0.011359 0.360883 16.355496 0.167948 -0.015047 -0.014213 10 S -0.010568 -0.015538 0.167948 16.318680 0.366376 -0.012616 11 C 0.000006 0.000005 -0.015047 0.366376 5.164465 0.000000 12 C 0.522296 0.000003 -0.014213 -0.012616 0.000000 5.164581 13 S -0.093770 -0.014722 0.160950 0.147732 -0.012787 0.368879 14 H 0.346682 -0.000000 0.000880 0.000868 -0.000000 -0.036637 15 H -0.036636 -0.000000 0.000616 0.000752 -0.000000 0.346682 16 H -0.000000 -0.000000 0.000570 -0.062763 0.346836 -0.000000 17 H -0.000000 -0.000000 0.000905 0.007611 -0.036551 -0.000000 18 H -0.000000 0.347191 -0.062205 0.000633 -0.000000 -0.000000 19 H -0.000000 -0.036375 0.007793 0.000954 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -1.514441 0.017327 0.017331 0.016984 0.016974 0.016089 2 S 0.110255 0.000617 0.000880 0.000907 0.000574 0.007784 3 S 0.401361 -0.062979 0.007574 0.000886 0.000780 0.000944 4 S 0.095781 0.000753 0.000869 0.007620 -0.062747 0.000952 5 C -0.011003 -0.000000 -0.000000 -0.000000 -0.000000 -0.036373 6 C -0.010477 -0.000000 -0.000000 -0.036554 0.346839 -0.000000 7 C -0.093770 0.346682 -0.036636 -0.000000 -0.000000 -0.000000 8 C -0.014722 -0.000000 -0.000000 -0.000000 -0.000000 0.347191 9 S 0.160950 0.000880 0.000616 0.000570 0.000905 -0.062205 10 S 0.147732 0.000868 0.000752 -0.062763 0.007611 0.000633 11 C -0.012787 -0.000000 -0.000000 0.346836 -0.036551 -0.000000 12 C 0.368879 -0.036637 0.346682 -0.000000 -0.000000 -0.000000 13 S 16.299178 0.007573 -0.062985 0.000777 0.000885 0.000702 14 H 0.007573 0.519259 -0.002561 0.000000 -0.000000 0.000000 15 H -0.062985 -0.002561 0.519256 -0.000000 0.000000 -0.000000 16 H 0.000777 0.000000 -0.000000 0.519129 -0.002616 -0.000000 17 H 0.000885 -0.000000 0.000000 -0.002616 0.519121 0.000000 18 H 0.000702 0.000000 -0.000000 -0.000000 0.000000 0.518661 19 H 0.000945 -0.000000 0.000000 0.000000 -0.000000 -0.002742 19 1 Cr 0.016100 2 S -0.062220 3 S 0.000699 4 S 0.000629 5 C 0.347188 6 C -0.000000 7 C -0.000000 8 C -0.036375 9 S 0.007793 10 S 0.000954 11 C -0.000000 12 C -0.000000 13 S 0.000945 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H -0.002742 19 H 0.518668 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr 0.044653 -0.026192 0.101603 -0.098235 -0.001966 -0.010456 2 S -0.026192 0.010370 -0.032835 0.042685 0.001417 0.000180 3 S 0.101603 -0.032835 -0.046833 -0.005587 0.003130 0.003623 4 S -0.098235 0.042685 -0.005587 0.042764 -0.002417 0.006911 5 C -0.001966 0.001417 0.003130 -0.002417 -0.001898 0.000003 6 C -0.010456 0.000180 0.003623 0.006911 0.000003 -0.009276 7 C 0.012976 -0.001430 -0.008204 -0.003350 -0.000002 -0.000000 8 C -0.001970 0.000634 0.001666 -0.001216 -0.000185 0.000002 9 S -0.026335 0.005467 -0.016136 0.021017 0.000616 0.000288 10 S -0.097931 0.021027 -0.002774 0.021095 -0.001222 0.003097 11 C -0.010457 0.000284 0.002067 0.003082 0.000002 -0.000853 12 C 0.012972 -0.000974 -0.003700 -0.001969 -0.000001 -0.000000 13 S 0.101785 -0.016138 -0.022490 -0.002767 0.001660 0.002072 14 H -0.005351 0.000559 0.003532 0.000529 -0.000000 -0.000000 15 H -0.005348 0.000271 0.001719 0.000255 -0.000000 -0.000000 16 H 0.004617 -0.000232 -0.000216 -0.001489 0.000000 -0.000027 17 H 0.004611 -0.000476 -0.000447 -0.003038 0.000000 0.001770 18 H 0.000997 -0.000323 -0.000059 -0.000035 -0.000003 0.000000 19 H 0.001006 -0.000661 -0.000126 -0.000071 0.000385 0.000000 7 8 9 10 11 12 1 Cr 0.012976 -0.001970 -0.026335 -0.097931 -0.010457 0.012972 2 S -0.001430 0.000634 0.005467 0.021027 0.000284 -0.000974 3 S -0.008204 0.001666 -0.016136 -0.002774 0.002067 -0.003700 4 S -0.003350 -0.001216 0.021017 0.021095 0.003082 -0.001969 5 C -0.000002 -0.000185 0.000616 -0.001222 0.000002 -0.000001 6 C -0.000000 0.000002 0.000288 0.003097 -0.000853 -0.000000 7 C 0.010712 -0.000001 -0.000973 -0.001965 -0.000000 0.000937 8 C -0.000001 -0.002040 0.001411 -0.002422 0.000003 -0.000002 9 S -0.000973 0.001411 0.010677 0.042663 0.000185 -0.001426 10 S -0.001965 -0.002422 0.042663 0.042463 0.006921 -0.003347 11 C -0.000000 0.000003 0.000185 0.006921 -0.009178 -0.000000 12 C 0.000937 -0.000002 -0.001426 -0.003347 -0.000000 0.010753 13 S -0.003693 0.003127 -0.032819 -0.005690 0.003626 -0.008198 14 H -0.002068 -0.000000 0.000272 0.000255 -0.000000 0.000040 15 H 0.000041 -0.000000 0.000559 0.000528 -0.000000 -0.002068 16 H 0.000000 0.000000 -0.000476 -0.003042 0.001770 0.000000 17 H 0.000000 0.000000 -0.000232 -0.001487 -0.000027 0.000000 18 H 0.000000 0.000384 -0.000656 -0.000070 0.000000 0.000000 19 H 0.000000 -0.000002 -0.000327 -0.000036 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.101785 -0.005351 -0.005348 0.004617 0.004611 0.000997 2 S -0.016138 0.000559 0.000271 -0.000232 -0.000476 -0.000323 3 S -0.022490 0.003532 0.001719 -0.000216 -0.000447 -0.000059 4 S -0.002767 0.000529 0.000255 -0.001489 -0.003038 -0.000035 5 C 0.001660 -0.000000 -0.000000 0.000000 0.000000 -0.000003 6 C 0.002072 -0.000000 -0.000000 -0.000027 0.001770 0.000000 7 C -0.003693 -0.002068 0.000041 0.000000 0.000000 0.000000 8 C 0.003127 -0.000000 -0.000000 0.000000 0.000000 0.000384 9 S -0.032819 0.000272 0.000559 -0.000476 -0.000232 -0.000656 10 S -0.005690 0.000255 0.000528 -0.003042 -0.001487 -0.000070 11 C 0.003626 -0.000000 -0.000000 0.001770 -0.000027 0.000000 12 C -0.008198 0.000040 -0.002068 0.000000 0.000000 0.000000 13 S -0.046986 0.001720 0.003530 -0.000448 -0.000216 -0.000125 14 H 0.001720 0.001147 0.000089 0.000000 0.000000 0.000000 15 H 0.003530 0.000089 0.001144 0.000000 0.000000 0.000000 16 H -0.000448 0.000000 0.000000 -0.001009 -0.000079 -0.000000 17 H -0.000216 0.000000 0.000000 -0.000079 -0.001003 -0.000000 18 H -0.000125 0.000000 0.000000 -0.000000 -0.000000 -0.000229 19 H -0.000060 0.000000 0.000000 -0.000000 -0.000000 -0.000018 19 1 Cr 0.001006 2 S -0.000661 3 S -0.000126 4 S -0.000071 5 C 0.000385 6 C 0.000000 7 C 0.000000 8 C -0.000002 9 S -0.000327 10 S -0.000036 11 C 0.000000 12 C 0.000000 13 S -0.000060 14 H 0.000000 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000018 19 H -0.000238 Mulliken charges and spin densities: 1 2 1 Cr -0.393724 0.000979 2 S 0.123494 0.003634 3 S 0.125160 -0.022069 4 S 0.123983 0.018164 5 C -0.266961 -0.000481 6 C -0.266836 -0.002667 7 C -0.266798 0.002979 8 C -0.266962 -0.000612 9 S 0.123412 0.003776 10 S 0.124088 0.018064 11 C -0.266834 -0.002575 12 C -0.266802 0.003016 13 S 0.125165 -0.022110 14 H 0.208220 0.000723 15 H 0.208221 0.000720 16 H 0.208224 -0.000630 17 H 0.208226 -0.000625 18 H 0.208364 -0.000140 19 H 0.208362 -0.000148 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.393724 0.000979 2 S 0.123494 0.003634 3 S 0.125160 -0.022069 4 S 0.123983 0.018164 5 C -0.058600 -0.000629 6 C -0.058610 -0.003291 7 C -0.058578 0.003702 8 C -0.058598 -0.000752 9 S 0.123412 0.003776 10 S 0.124088 0.018064 11 C -0.058611 -0.003205 12 C -0.058582 0.003737 13 S 0.125165 -0.022110 APT charges: 1 1 Cr -0.223275 2 S 0.136042 3 S 0.153524 4 S 0.165286 5 C -0.151273 6 C -0.155965 7 C -0.151381 8 C -0.151266 9 S 0.136030 10 S 0.165292 11 C -0.155947 12 C -0.151421 13 S 0.153583 14 H 0.039828 15 H 0.039847 16 H 0.043552 17 H 0.043558 18 H 0.031991 19 H 0.031996 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr -0.223275 2 S 0.136042 3 S 0.153524 4 S 0.165286 5 C -0.119277 6 C -0.112408 7 C -0.111553 8 C -0.119275 9 S 0.136030 10 S 0.165292 11 C -0.112395 12 C -0.111574 13 S 0.153583 Electronic spatial extent (au): = 644988.7040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0809 Y= 0.0909 Z= -0.0386 Tot= 0.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3384 YY= -108.3867 ZZ= -133.0546 XY= 3.5112 XZ= -10.2825 YZ= -1.2030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5881 YY= 10.5399 ZZ= -14.1280 XY= 3.5112 XZ= -10.2825 YZ= -1.2030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7115.8887 YYY= -8697.0193 ZZZ= 1794.8671 XYY= -2165.7047 XXY= -2936.6747 XXZ= 131.3062 XZZ= -2614.2917 YZZ= -3451.3698 YYZ= 471.4125 XYZ= -290.6881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291650.0563 YYYY= -460285.4628 ZZZZ= -17704.5658 XXXY= -182198.0042 XXXZ= 20385.9669 YYYX= -175803.9669 YYYZ= 38792.2578 ZZZX= 35890.0047 ZZZY= 46556.0986 XXYY= -121825.7092 XXZZ= -54251.7857 YYZZ= -92378.7709 XXYZ= 2356.4015 YYXZ= 2139.4277 ZZXY= -67622.0845 N-N= 2.017046434491D+03 E-N=-1.273197462072D+04 KE= 3.658222869553D+03 Exact polarizability: 256.497 -2.947 267.702 -17.740 1.409 227.783 Approx polarizability: 618.765 4.770 619.199 -26.367 -2.280 576.011 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.00015 -0.01927 -0.00688 -0.00643 2 S(33) -0.00416 -0.71432 -0.25489 -0.23827 3 S(33) 0.02303 3.95503 1.41125 1.31926 4 S(33) -0.01944 -3.33832 -1.19119 -1.11354 5 C(13) -0.00113 -0.63369 -0.22611 -0.21137 6 C(13) -0.00537 -3.01775 -1.07681 -1.00661 7 C(13) 0.00631 3.54879 1.26630 1.18375 8 C(13) -0.00115 -0.64599 -0.23051 -0.21548 9 S(33) -0.00409 -0.70280 -0.25078 -0.23443 10 S(33) -0.01948 -3.34535 -1.19371 -1.11589 11 C(13) -0.00535 -3.00925 -1.07378 -1.00378 12 C(13) 0.00632 3.55305 1.26782 1.18517 13 S(33) 0.02301 3.95223 1.41026 1.31832 14 H(1) 0.00019 0.41624 0.14852 0.13884 15 H(1) 0.00019 0.41467 0.14796 0.13832 16 H(1) -0.00017 -0.37072 -0.13228 -0.12366 17 H(1) -0.00016 -0.36691 -0.13092 -0.12239 18 H(1) -0.00004 -0.08548 -0.03050 -0.02851 19 H(1) -0.00004 -0.09128 -0.03257 -0.03045 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.973809 -1.207822 0.234013 2 Atom -0.002175 0.014571 -0.012395 3 Atom 0.030232 -0.009232 -0.021000 4 Atom 0.004632 0.001668 -0.006300 5 Atom 0.013196 -0.011646 -0.001550 6 Atom 0.002980 -0.008187 0.005208 7 Atom 0.000926 0.005174 -0.006100 8 Atom 0.005346 -0.011765 0.006419 9 Atom -0.024223 0.014856 0.009367 10 Atom -0.020305 0.001463 0.018842 11 Atom 0.007508 -0.008093 0.000585 12 Atom -0.005953 0.005153 0.000800 13 Atom 0.000182 -0.009135 0.008953 14 Atom 0.000032 -0.000138 0.000106 15 Atom -0.000187 -0.000137 0.000324 16 Atom 0.000601 -0.000293 -0.000308 17 Atom 0.000195 -0.000294 0.000099 18 Atom 0.000327 -0.000571 0.000244 19 Atom 0.000664 -0.000568 -0.000096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.413642 -0.456153 0.197723 2 Atom -0.005141 0.016090 -0.039236 3 Atom -0.011644 -0.001111 -0.046170 4 Atom -0.036863 0.018800 -0.032815 5 Atom -0.010379 -0.001085 -0.005127 6 Atom 0.003418 -0.003301 -0.009315 7 Atom -0.005742 0.002723 0.001345 8 Atom -0.002453 -0.007419 0.011234 9 Atom 0.026944 -0.001672 0.028831 10 Atom 0.002086 -0.001427 0.049366 11 Atom 0.009458 0.000364 0.003180 12 Atom -0.004683 -0.002903 0.003619 13 Atom 0.028595 -0.025247 0.038067 14 Atom -0.000181 0.000269 0.000282 15 Atom -0.000334 0.000090 -0.000039 16 Atom 0.000268 -0.000153 0.000020 17 Atom 0.000154 -0.000478 -0.000220 18 Atom -0.000169 -0.000401 0.000421 19 Atom -0.000435 -0.000132 -0.000137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2925 39.057 13.936 13.028 0.1637 0.9834 -0.0785 1 Cr(53) Bbb 0.0166 -0.503 -0.179 -0.168 0.4303 0.0004 0.9027 Bcc 1.2758 -38.554 -13.757 -12.860 0.8877 -0.1815 -0.4231 Baa -0.0430 -1.765 -0.630 -0.589 -0.2524 0.5292 0.8101 2 S(33) Bbb -0.0034 -0.139 -0.050 -0.046 0.9280 0.3696 0.0477 Bcc 0.0464 1.904 0.679 0.635 -0.2742 0.7638 -0.5844 Baa -0.0625 -2.560 -0.914 -0.854 0.0923 0.6640 0.7420 3 S(33) Bbb 0.0233 0.953 0.340 0.318 0.7127 0.4764 -0.5149 Bcc 0.0392 1.607 0.573 0.536 0.6954 -0.5764 0.4292 Baa -0.0402 -1.649 -0.588 -0.550 0.4113 0.7583 0.5058 4 S(33) Bbb -0.0200 -0.820 -0.293 -0.273 -0.6936 -0.0996 0.7134 Bcc 0.0602 2.469 0.881 0.823 -0.5914 0.6442 -0.4850 Baa -0.0171 -2.300 -0.821 -0.767 0.3172 0.8941 0.3161 5 C(13) Bbb 0.0001 0.020 0.007 0.007 -0.1465 -0.2831 0.9478 Bcc 0.0170 2.280 0.814 0.761 0.9370 -0.3470 0.0411 Baa -0.0131 -1.760 -0.628 -0.587 -0.1004 0.8941 0.4364 6 C(13) Bbb 0.0009 0.123 0.044 0.041 0.8914 -0.1140 0.4386 Bcc 0.0122 1.637 0.584 0.546 -0.4419 -0.4331 0.7856 Baa -0.0080 -1.068 -0.381 -0.356 -0.4425 -0.2807 0.8517 7 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.6862 0.5055 0.5231 Bcc 0.0092 1.233 0.440 0.411 -0.5773 0.8159 -0.0310 Baa -0.0172 -2.304 -0.822 -0.769 -0.0479 0.8959 -0.4417 8 C(13) Bbb 0.0002 0.028 0.010 0.009 0.8299 0.2818 0.4815 Bcc 0.0170 2.276 0.812 0.759 -0.5559 0.3435 0.7570 Baa -0.0429 -1.757 -0.627 -0.586 0.7894 -0.5263 0.3158 9 S(33) Bbb -0.0037 -0.151 -0.054 -0.050 -0.5475 -0.3710 0.7501 Bcc 0.0465 1.908 0.681 0.636 0.2776 0.7651 0.5810 Baa -0.0403 -1.652 -0.589 -0.551 -0.1249 0.7602 -0.6376 10 S(33) Bbb -0.0200 -0.820 -0.292 -0.273 0.9922 0.0937 -0.0826 Bcc 0.0603 2.471 0.882 0.824 0.0031 0.6430 0.7659 Baa -0.0131 -1.758 -0.627 -0.586 -0.4061 0.8924 -0.1966 11 C(13) Bbb 0.0009 0.118 0.042 0.039 -0.2170 0.1148 0.9694 Bcc 0.0122 1.640 0.585 0.547 0.8877 0.4364 0.1470 Baa -0.0080 -1.068 -0.381 -0.356 0.9395 0.2817 0.1949 12 C(13) Bbb -0.0012 -0.166 -0.059 -0.056 -0.0267 -0.5071 0.8615 Bcc 0.0092 1.235 0.441 0.412 -0.3415 0.8145 0.4689 Baa -0.0624 -2.559 -0.913 -0.854 -0.5201 0.6635 -0.5379 13 S(33) Bbb 0.0232 0.950 0.339 0.317 0.8482 0.4752 -0.2339 Bcc 0.0392 1.609 0.574 0.537 -0.1004 0.5779 0.8099 Baa -0.0005 -0.266 -0.095 -0.089 0.5033 0.6750 -0.5394 14 H(1) Bbb 0.0001 0.070 0.025 0.023 0.6995 -0.6848 -0.2043 Bcc 0.0004 0.196 0.070 0.065 0.5073 0.2745 0.8169 Baa -0.0005 -0.266 -0.095 -0.089 0.7364 0.6748 -0.0489 15 H(1) Bbb 0.0001 0.070 0.025 0.023 -0.5980 0.6831 0.4193 Bcc 0.0004 0.196 0.070 0.065 0.3163 -0.2795 0.9065 Baa -0.0004 -0.219 -0.078 -0.073 -0.2895 0.7595 -0.5825 16 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 -0.0429 0.5976 0.8006 Bcc 0.0007 0.371 0.132 0.124 0.9562 0.2568 -0.1405 Baa -0.0004 -0.218 -0.078 -0.073 0.2667 0.7671 0.5835 17 H(1) Bbb -0.0003 -0.154 -0.055 -0.051 0.6551 -0.5884 0.4740 Bcc 0.0007 0.372 0.133 0.124 0.7069 0.2559 -0.6594 Baa -0.0007 -0.400 -0.143 -0.133 -0.0010 0.9206 -0.3906 18 H(1) Bbb -0.0001 -0.034 -0.012 -0.011 0.7446 0.2614 0.6142 Bcc 0.0008 0.434 0.155 0.145 -0.6675 0.2902 0.6858 Baa -0.0008 -0.401 -0.143 -0.134 0.3059 0.9176 0.2538 19 H(1) Bbb -0.0001 -0.032 -0.011 -0.011 0.0133 -0.2707 0.9626 Bcc 0.0008 0.432 0.154 0.144 0.9520 -0.2911 -0.0950 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 1 14:12:30 2017, MaxMem= 16106127360 cpu: 11.8 elap: 0.8 (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 14:12:31 2017, MaxMem= 16106127360 cpu: 10.1 elap: 0.7 (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 14:12:31 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral 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 14:16:09 2017, MaxMem= 16106127360 cpu: 3491.2 elap: 218.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 3.18470076D-02 3.57789558D-02-1.51818898D-02 Polarizability= 2.56497240D+02-2.94718594D+00 2.67701913D+02 -1.77402398D+01 1.40885843D+00 2.27783358D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.1123 -2.0523 -0.7724 -0.0047 -0.0046 -0.0037 Low frequencies --- 3.5254 45.4319 65.0336 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 183.1120889 144.7908962 49.5936489 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 -- -13.0554 45.4315 65.0336 Red. masses -- 5.0656 15.9809 5.0622 Frc consts -- 0.0005 0.0194 0.0126 IR Inten -- 1.9806 0.0002 5.5603 Atom AN X Y Z X Y Z X Y Z 1 24 0.06 -0.06 -0.03 -0.00 -0.00 0.00 -0.05 -0.06 0.02 2 16 0.00 0.04 0.00 0.12 -0.22 -0.05 -0.06 -0.03 0.02 3 16 -0.01 -0.05 0.02 -0.25 -0.00 0.13 0.01 -0.06 -0.01 4 16 0.05 -0.03 -0.04 0.12 0.24 -0.07 -0.01 0.03 -0.00 5 6 -0.11 0.25 0.05 0.06 -0.11 -0.03 -0.10 0.04 0.05 6 6 0.10 0.01 -0.05 0.07 0.12 -0.03 0.12 0.26 -0.06 7 6 -0.19 -0.06 0.09 -0.13 -0.00 0.06 0.19 -0.06 -0.09 8 6 -0.11 0.25 0.05 -0.06 0.12 0.03 -0.10 0.04 0.05 9 16 0.00 0.04 -0.01 -0.12 0.22 0.06 -0.05 -0.03 0.03 10 16 0.07 -0.03 -0.02 -0.13 -0.24 0.05 -0.01 0.03 0.01 11 6 0.10 0.01 -0.05 -0.06 -0.12 0.03 0.12 0.26 -0.06 12 6 -0.19 -0.06 0.09 0.13 0.00 -0.06 0.18 -0.06 -0.09 13 16 -0.03 -0.05 0.00 0.26 0.00 -0.12 0.01 -0.06 -0.00 14 1 -0.31 -0.06 0.15 -0.25 -0.00 0.11 0.29 -0.05 -0.14 15 1 -0.31 -0.06 0.15 0.25 0.00 -0.13 0.29 -0.05 -0.14 16 1 0.11 0.05 -0.06 -0.12 -0.23 0.06 0.21 0.40 -0.10 17 1 0.11 0.05 -0.05 0.13 0.24 -0.06 0.21 0.40 -0.10 18 1 -0.19 0.40 0.09 -0.12 0.23 0.06 -0.12 0.08 0.05 19 1 -0.19 0.40 0.09 0.12 -0.22 -0.06 -0.12 0.08 0.06 4 5 6 A A A Frequencies -- 91.6459 94.6728 126.1395 Red. masses -- 14.0957 14.3925 7.5717 Frc consts -- 0.0698 0.0760 0.0710 IR Inten -- 0.0022 0.0008 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 -0.07 -0.06 -0.11 -0.16 0.28 0.06 -0.07 0.13 0.03 3 16 0.28 -0.02 -0.08 -0.06 -0.04 0.16 0.14 0.00 -0.07 4 16 0.13 0.24 0.02 0.07 0.14 -0.15 -0.07 -0.13 0.04 5 6 -0.08 -0.03 -0.17 -0.08 0.14 0.02 0.09 -0.16 -0.04 6 6 0.10 0.12 0.08 -0.01 0.07 -0.16 0.09 0.16 -0.04 7 6 0.16 -0.01 0.01 0.02 -0.02 0.18 -0.17 -0.01 0.08 8 6 -0.08 0.03 -0.17 0.07 -0.14 -0.05 0.09 -0.16 -0.04 9 16 -0.04 0.06 -0.12 0.15 -0.28 -0.09 -0.07 0.13 0.03 10 16 -0.06 -0.24 0.11 -0.16 -0.14 -0.04 -0.07 -0.13 0.03 11 6 0.00 -0.12 0.13 -0.12 -0.07 -0.10 0.09 0.16 -0.04 12 6 -0.10 0.01 0.13 0.13 0.02 0.13 -0.17 -0.01 0.08 13 16 -0.24 0.02 0.17 0.16 0.04 0.06 0.14 0.00 -0.06 14 1 0.30 -0.01 -0.04 -0.02 -0.04 0.23 -0.30 -0.01 0.14 15 1 -0.22 0.01 0.21 0.19 0.04 0.13 -0.29 -0.01 0.14 16 1 -0.04 -0.23 0.18 -0.18 -0.15 -0.09 0.16 0.28 -0.08 17 1 0.16 0.23 0.08 0.04 0.14 -0.20 0.16 0.28 -0.08 18 1 -0.08 0.05 -0.20 0.14 -0.28 -0.09 0.15 -0.29 -0.07 19 1 -0.10 -0.06 -0.19 -0.16 0.28 0.05 0.15 -0.29 -0.07 7 8 9 A A A Frequencies -- 163.7024 202.9947 205.0190 Red. masses -- 10.8998 13.9053 14.2337 Frc consts -- 0.1721 0.3376 0.3525 IR Inten -- 6.5791 0.0862 0.2124 Atom AN X Y Z X Y Z X Y Z 1 24 0.09 -0.00 0.19 -0.01 0.00 0.00 -0.00 -0.01 0.00 2 16 -0.12 -0.08 0.08 -0.01 -0.21 -0.03 -0.18 0.18 0.06 3 16 0.01 0.17 0.02 0.26 0.00 -0.14 0.05 -0.16 0.01 4 16 0.14 -0.08 -0.05 -0.04 0.17 0.06 0.15 0.23 -0.10 5 6 -0.13 -0.03 -0.13 -0.16 0.04 0.08 0.00 -0.18 -0.00 6 6 -0.02 -0.03 -0.18 -0.16 0.04 0.08 -0.05 -0.16 0.02 7 6 -0.07 0.07 -0.16 -0.17 -0.00 0.08 -0.00 -0.19 0.00 8 6 -0.02 0.03 -0.18 -0.16 0.04 0.08 0.00 -0.18 -0.00 9 16 0.14 0.08 -0.05 0.01 -0.21 0.03 -0.16 0.18 0.10 10 16 -0.13 0.08 0.08 -0.07 0.17 -0.01 0.17 0.23 -0.05 11 6 -0.13 0.03 -0.13 -0.16 0.04 0.08 -0.05 -0.16 0.02 12 6 -0.08 -0.07 -0.16 -0.17 -0.00 0.08 -0.01 -0.19 0.00 13 16 0.01 -0.17 0.02 0.28 0.00 -0.12 0.02 -0.16 -0.05 14 1 -0.12 0.14 -0.25 -0.31 -0.01 0.15 -0.03 -0.18 -0.01 15 1 -0.12 -0.14 -0.25 -0.31 -0.01 0.14 -0.01 -0.18 0.03 16 1 -0.23 0.06 -0.20 -0.18 -0.02 0.10 -0.13 -0.28 0.05 17 1 -0.01 -0.06 -0.30 -0.19 -0.02 0.07 -0.12 -0.28 0.07 18 1 -0.01 0.07 -0.30 -0.21 0.13 0.08 0.06 -0.29 -0.04 19 1 -0.22 -0.07 -0.20 -0.19 0.13 0.11 0.07 -0.29 -0.02 10 11 12 A A A Frequencies -- 233.2963 237.6554 238.6010 Red. masses -- 14.7066 18.0205 18.0822 Frc consts -- 0.4716 0.5997 0.6065 IR Inten -- 0.2005 0.0257 0.0063 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 2 16 -0.20 -0.11 0.10 -0.12 -0.16 0.36 -0.04 0.01 0.06 3 16 0.01 0.21 -0.02 -0.01 -0.12 -0.11 -0.13 -0.29 -0.23 4 16 0.18 -0.08 -0.10 -0.21 0.13 -0.09 0.30 -0.10 0.10 5 6 -0.20 -0.13 0.10 -0.11 -0.08 0.04 -0.04 0.04 0.02 6 6 0.18 -0.12 -0.09 -0.05 0.08 0.02 0.10 -0.03 -0.05 7 6 -0.00 0.23 0.00 0.05 -0.05 -0.02 -0.01 -0.13 0.01 8 6 -0.20 -0.13 0.10 0.10 0.08 -0.06 0.04 -0.04 -0.02 9 16 -0.20 -0.11 0.09 0.35 0.16 0.13 0.07 -0.01 0.01 10 16 0.19 -0.09 -0.09 0.06 -0.13 -0.22 -0.11 0.10 0.29 11 6 0.18 -0.13 -0.09 0.05 -0.08 -0.02 -0.10 0.03 0.04 12 6 -0.00 0.23 0.00 -0.05 0.05 0.02 0.02 0.13 -0.00 13 16 0.02 0.21 0.00 -0.08 0.11 -0.07 -0.10 0.29 -0.24 14 1 -0.01 0.22 0.02 0.14 -0.10 0.02 0.05 -0.25 0.19 15 1 -0.02 0.22 -0.00 -0.08 0.10 0.12 0.12 0.26 0.16 16 1 0.16 -0.14 -0.09 0.14 -0.18 0.08 -0.27 0.04 -0.05 17 1 0.17 -0.14 -0.07 -0.02 0.18 0.16 0.13 -0.05 -0.24 18 1 -0.20 -0.14 0.08 0.11 0.15 -0.28 0.08 -0.09 -0.07 19 1 -0.19 -0.14 0.10 -0.29 -0.15 -0.10 -0.11 0.09 0.02 13 14 15 A A A Frequencies -- 307.5441 310.2735 322.8404 Red. masses -- 25.8516 25.2507 25.3310 Frc consts -- 1.4406 1.4322 1.5555 IR Inten -- 2.1863 0.8457 0.0025 Atom AN X Y Z X Y Z X Y Z 1 24 -0.05 0.04 0.02 -0.06 -0.05 0.03 0.05 0.06 -0.03 2 16 0.06 -0.06 0.10 0.18 -0.03 0.55 0.01 -0.03 0.11 3 16 0.19 0.07 0.28 -0.03 -0.03 -0.14 0.19 0.06 0.43 4 16 -0.29 0.03 -0.40 0.04 0.04 0.03 0.18 -0.05 0.30 5 6 0.04 0.01 -0.02 0.19 0.12 -0.07 -0.01 0.01 0.00 6 6 0.12 -0.09 -0.07 -0.02 0.01 0.01 -0.08 0.10 0.05 7 6 0.01 -0.11 0.01 -0.01 0.05 -0.00 0.03 -0.19 -0.00 8 6 0.04 0.01 -0.02 0.17 0.12 -0.10 -0.00 0.01 0.01 9 16 -0.04 -0.06 -0.11 -0.32 -0.03 -0.49 -0.08 -0.03 -0.08 10 16 0.13 0.04 0.48 0.01 0.04 -0.05 -0.12 -0.05 -0.33 11 6 0.13 -0.09 -0.05 -0.02 0.01 0.01 -0.09 0.10 0.03 12 6 0.00 -0.11 -0.01 -0.00 0.05 0.01 0.02 -0.19 -0.02 13 16 -0.10 0.07 -0.32 0.09 -0.03 0.11 -0.22 0.06 -0.42 14 1 -0.10 -0.02 -0.12 0.01 0.00 0.07 -0.08 -0.05 -0.19 15 1 0.03 -0.02 0.15 -0.05 0.00 -0.05 0.10 -0.05 0.19 16 1 -0.06 0.00 -0.20 -0.01 -0.02 0.03 0.05 0.02 0.15 17 1 0.12 0.00 0.17 -0.03 -0.02 -0.01 -0.08 0.02 -0.13 18 1 0.01 0.03 0.05 0.16 0.02 0.20 -0.00 -0.01 0.04 19 1 -0.03 0.03 -0.04 -0.06 0.02 -0.25 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 360.2551 381.0585 385.5489 Red. masses -- 29.0883 35.9432 37.6973 Frc consts -- 2.2243 3.0750 3.3016 IR Inten -- 12.3111 5.7932 9.2107 Atom AN X Y Z X Y Z X Y Z 1 24 0.25 0.00 0.53 0.49 -0.47 -0.23 0.43 0.56 -0.21 2 16 0.08 0.09 -0.21 -0.10 0.04 0.07 -0.13 -0.15 0.13 3 16 -0.06 -0.17 -0.13 -0.07 0.16 0.05 -0.11 -0.20 -0.05 4 16 -0.20 0.08 -0.07 -0.20 0.14 0.05 -0.12 -0.07 -0.01 5 6 0.05 0.05 -0.07 0.01 -0.12 0.00 -0.12 -0.05 0.08 6 6 -0.08 0.06 -0.01 -0.16 0.08 0.06 0.03 0.08 -0.02 7 6 -0.01 -0.09 -0.04 0.08 0.13 -0.03 0.05 -0.11 -0.04 8 6 -0.09 -0.05 -0.00 0.00 -0.12 -0.01 -0.14 -0.05 0.05 9 16 -0.21 -0.09 -0.07 -0.12 0.04 0.03 -0.19 -0.15 0.02 10 16 0.07 -0.08 -0.20 -0.16 0.14 0.12 -0.07 -0.07 0.10 11 6 0.04 -0.06 -0.07 -0.15 0.08 0.08 0.04 0.08 -0.01 12 6 -0.03 0.09 -0.03 0.07 0.13 -0.04 0.06 -0.11 -0.01 13 16 -0.06 0.16 -0.13 -0.08 0.16 0.02 -0.03 -0.20 0.12 14 1 0.07 -0.18 0.08 -0.00 0.13 0.01 0.03 -0.14 0.01 15 1 0.02 0.18 0.11 -0.01 0.13 -0.01 0.01 -0.14 -0.03 16 1 0.17 -0.12 0.04 -0.14 0.11 0.07 -0.02 0.04 -0.02 17 1 -0.08 0.12 0.16 -0.15 0.11 0.06 -0.00 0.04 0.03 18 1 -0.10 -0.11 0.17 -0.04 -0.04 0.02 -0.13 -0.08 0.07 19 1 0.20 0.11 0.03 -0.04 -0.04 0.02 -0.13 -0.08 0.06 19 20 21 A A A Frequencies -- 418.7755 425.5789 426.6371 Red. masses -- 3.4096 3.4404 3.4352 Frc consts -- 0.3523 0.3671 0.3684 IR Inten -- 0.0000 0.0000 0.0001 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 -0.03 0.05 0.01 0.00 -0.01 0.01 3 16 -0.04 0.00 0.02 -0.02 -0.01 0.00 0.05 -0.00 -0.03 4 16 0.02 0.04 -0.01 0.03 0.03 -0.01 0.02 0.04 -0.01 5 6 -0.09 0.17 0.04 0.11 -0.20 -0.05 -0.02 0.03 0.00 6 6 -0.08 -0.14 0.04 -0.09 -0.15 0.03 -0.09 -0.15 0.05 7 6 0.14 0.01 -0.07 0.09 0.00 -0.03 -0.22 -0.01 0.11 8 6 0.09 -0.17 -0.04 -0.11 0.20 0.05 0.01 -0.03 -0.02 9 16 -0.02 0.04 0.01 0.03 -0.05 -0.01 0.00 0.01 0.01 10 16 -0.02 -0.04 0.01 -0.02 -0.03 0.02 -0.02 -0.04 0.00 11 6 0.08 0.14 -0.04 0.08 0.15 -0.05 0.09 0.15 -0.04 12 6 -0.14 -0.01 0.07 -0.08 -0.00 0.05 0.22 0.01 -0.10 13 16 0.04 -0.00 -0.02 0.02 0.01 -0.02 -0.06 0.00 0.02 14 1 0.30 0.01 -0.14 0.19 0.00 -0.07 -0.45 -0.02 0.22 15 1 -0.30 -0.01 0.14 -0.17 -0.00 0.10 0.45 0.02 -0.21 16 1 0.17 0.30 -0.08 0.17 0.31 -0.09 0.19 0.32 -0.08 17 1 -0.17 -0.30 0.08 -0.18 -0.31 0.07 -0.18 -0.32 0.10 18 1 0.19 -0.35 -0.09 -0.22 0.41 0.10 0.03 -0.07 -0.03 19 1 -0.19 0.35 0.09 0.22 -0.41 -0.11 -0.05 0.07 0.01 22 23 24 A A A Frequencies -- 619.8134 620.2611 636.5231 Red. masses -- 9.1163 9.1157 9.3487 Frc consts -- 2.0634 2.0663 2.2317 IR Inten -- 0.0002 0.0007 0.1948 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 -0.03 -0.00 -0.01 -0.13 -0.05 -0.10 -0.10 -0.04 -0.07 3 16 0.06 -0.09 0.12 0.03 -0.03 0.04 -0.05 0.07 -0.09 4 16 0.01 -0.04 -0.13 -0.00 0.04 0.10 0.01 -0.04 -0.12 5 6 0.00 -0.03 0.06 -0.01 -0.10 0.38 -0.02 -0.08 0.27 6 6 0.23 -0.09 0.18 -0.20 0.06 -0.15 0.22 -0.08 0.16 7 6 -0.13 -0.20 -0.30 -0.06 -0.07 -0.10 0.10 0.15 0.22 8 6 0.05 0.03 0.04 0.31 0.10 0.23 0.22 0.08 0.16 9 16 0.00 0.00 -0.03 0.01 0.05 -0.16 0.01 0.04 -0.12 10 16 -0.11 0.03 -0.07 0.08 -0.04 0.06 -0.10 0.04 -0.07 11 6 -0.00 0.09 0.30 0.01 -0.06 -0.25 -0.01 0.08 0.27 12 6 -0.15 0.20 -0.29 -0.04 0.07 -0.11 0.11 -0.15 0.21 13 16 0.06 0.09 0.12 0.01 0.03 0.05 -0.04 -0.07 -0.10 14 1 -0.11 -0.23 -0.25 -0.05 -0.08 -0.09 0.08 0.18 0.18 15 1 -0.12 0.23 -0.24 -0.04 0.08 -0.09 0.09 -0.18 0.18 16 1 -0.05 0.10 0.27 0.04 -0.08 -0.22 -0.05 0.09 0.24 17 1 0.24 -0.10 0.13 -0.20 0.08 -0.11 0.22 -0.09 0.11 18 1 0.05 0.02 0.03 0.31 0.12 0.17 0.22 0.09 0.11 19 1 -0.01 -0.02 0.06 -0.06 -0.12 0.35 -0.06 -0.09 0.24 25 26 27 A A A Frequencies -- 739.7185 748.0950 750.9454 Red. masses -- 1.3829 1.3503 1.1823 Frc consts -- 0.4458 0.4453 0.3928 IR Inten -- 0.3077 3.9144 0.0078 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 0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 3 16 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 4 16 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 5 6 0.02 -0.08 -0.01 0.05 0.01 -0.02 0.02 -0.03 -0.01 6 6 -0.05 0.03 0.03 -0.02 -0.07 0.01 0.03 0.04 -0.01 7 6 0.04 0.04 -0.02 -0.04 0.04 0.02 -0.05 -0.00 0.02 8 6 0.02 -0.08 -0.01 0.05 0.01 -0.03 0.02 -0.03 -0.01 9 16 0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 10 16 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.05 0.03 0.02 -0.02 -0.07 0.01 0.03 0.04 -0.01 12 6 0.04 0.04 -0.02 -0.04 0.04 0.02 -0.05 -0.00 0.02 13 16 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 14 1 -0.32 0.02 0.17 0.34 0.04 -0.14 0.41 0.01 -0.20 15 1 -0.34 0.02 0.14 0.33 0.04 -0.18 0.41 0.01 -0.20 16 1 0.01 0.07 0.03 0.28 0.47 -0.14 -0.20 -0.35 0.09 17 1 -0.02 0.07 -0.03 0.28 0.47 -0.13 -0.20 -0.35 0.10 18 1 -0.29 0.50 0.13 -0.04 0.17 0.05 -0.15 0.29 0.07 19 1 -0.28 0.50 0.15 -0.06 0.17 -0.00 -0.15 0.29 0.07 28 29 30 A A A Frequencies -- 783.5160 786.7077 803.4501 Red. masses -- 4.7732 4.6710 9.2140 Frc consts -- 1.7265 1.7033 3.5044 IR Inten -- 95.9124 82.7563 0.2644 Atom AN X Y Z X Y Z X Y Z 1 24 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 2 16 -0.11 -0.05 -0.02 -0.02 -0.01 -0.00 0.11 0.06 0.01 3 16 0.01 -0.03 0.02 0.03 -0.10 0.05 0.03 -0.12 0.05 4 16 -0.03 0.04 0.06 0.04 -0.04 -0.07 -0.06 0.06 0.10 5 6 0.20 0.12 -0.12 0.01 0.07 -0.01 -0.19 -0.13 0.13 6 6 0.15 -0.05 -0.06 -0.14 0.13 0.05 0.23 -0.15 -0.07 7 6 0.05 0.08 -0.02 -0.01 0.24 0.03 0.01 0.29 0.03 8 6 0.22 0.12 -0.08 0.02 0.07 -0.00 -0.22 -0.13 0.07 9 16 -0.06 -0.05 0.09 -0.01 -0.01 0.02 0.06 0.06 -0.09 10 16 -0.07 0.04 -0.01 0.08 -0.04 0.01 -0.11 0.06 -0.01 11 6 0.14 -0.05 -0.08 -0.13 0.13 0.08 0.20 -0.15 -0.13 12 6 0.04 0.08 -0.03 -0.03 0.24 -0.01 -0.02 0.29 -0.03 13 16 -0.01 -0.03 -0.02 -0.02 -0.10 -0.05 -0.02 -0.12 -0.06 14 1 -0.35 0.05 0.22 0.19 0.18 0.07 0.07 0.20 0.18 15 1 -0.39 0.05 0.13 0.07 0.18 -0.19 -0.10 0.20 -0.16 16 1 -0.11 -0.34 -0.05 -0.18 -0.14 0.22 0.06 -0.12 -0.23 17 1 -0.03 -0.34 0.12 -0.29 -0.14 0.00 0.22 -0.12 0.10 18 1 0.17 0.18 0.09 0.25 -0.36 -0.08 -0.22 -0.10 -0.09 19 1 0.04 0.18 -0.19 0.22 -0.36 -0.14 -0.06 -0.10 0.23 31 32 33 A A A Frequencies -- 901.2172 903.4940 904.5024 Red. masses -- 1.3352 1.5728 1.5709 Frc consts -- 0.6389 0.7564 0.7572 IR Inten -- 0.0001 0.2977 0.8487 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 0.03 0.02 -0.00 3 16 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 5 6 -0.04 0.06 0.02 -0.07 0.06 0.03 -0.06 -0.06 0.01 6 6 -0.04 -0.05 0.02 0.08 0.02 -0.05 0.01 0.07 0.01 7 6 0.06 0.01 -0.03 -0.02 -0.07 0.02 0.08 -0.00 -0.04 8 6 0.04 -0.06 -0.02 0.06 -0.06 -0.03 0.05 0.06 -0.04 9 16 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.02 10 16 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 11 6 0.04 0.05 -0.02 -0.09 -0.02 0.03 0.00 -0.07 0.01 12 6 -0.06 -0.01 0.03 0.03 0.07 0.00 -0.08 0.00 0.04 13 16 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 14 1 -0.34 -0.00 0.15 0.18 -0.12 0.03 -0.47 -0.02 0.23 15 1 0.33 0.00 -0.17 -0.09 0.12 0.16 0.47 0.02 -0.22 16 1 -0.17 -0.35 0.10 0.05 0.38 -0.14 0.26 0.27 -0.06 17 1 0.19 0.35 -0.07 -0.14 -0.38 -0.05 -0.21 -0.27 0.16 18 1 -0.20 0.37 0.09 -0.22 0.47 0.05 0.13 -0.03 -0.22 19 1 0.19 -0.37 -0.10 0.18 -0.46 -0.13 -0.25 0.03 -0.04 34 35 36 A A A Frequencies -- 908.2318 909.9862 912.1686 Red. masses -- 2.3442 2.3054 3.1337 Frc consts -- 1.1393 1.1248 1.5362 IR Inten -- 0.0134 0.0311 22.6228 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 16 -0.06 -0.03 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.00 3 16 0.00 -0.02 0.01 -0.01 0.05 -0.01 -0.01 0.06 -0.02 4 16 -0.02 0.02 0.02 -0.03 0.03 0.03 0.03 -0.03 -0.04 5 6 0.14 0.08 -0.03 0.00 -0.06 -0.01 0.10 0.06 -0.02 6 6 0.08 -0.01 -0.06 0.06 -0.11 -0.06 -0.09 0.09 0.08 7 6 0.05 0.06 -0.04 0.04 -0.14 0.01 0.03 -0.17 0.02 8 6 -0.11 -0.08 0.09 -0.01 0.06 -0.00 -0.08 -0.06 0.07 9 16 0.04 0.03 -0.04 -0.01 -0.00 0.01 0.03 0.02 -0.03 10 16 0.03 -0.02 -0.00 0.04 -0.03 -0.00 -0.05 0.03 0.00 11 6 -0.10 0.01 0.03 -0.08 0.11 0.01 0.12 -0.09 -0.02 12 6 -0.06 -0.06 0.02 -0.02 0.14 0.04 -0.00 0.17 0.04 13 16 0.00 0.02 0.01 -0.01 -0.05 -0.02 -0.01 -0.06 -0.02 14 1 -0.38 0.09 0.08 -0.06 -0.26 0.28 0.05 -0.32 0.28 15 1 0.30 -0.09 -0.24 0.25 0.26 0.13 0.19 0.32 0.22 16 1 -0.06 0.32 -0.14 -0.41 -0.11 -0.04 0.37 -0.07 0.09 17 1 -0.07 -0.33 -0.13 0.23 0.10 -0.34 -0.16 0.07 0.34 18 1 -0.11 -0.18 0.35 0.18 -0.27 -0.13 -0.10 -0.10 0.26 19 1 0.34 0.18 0.13 -0.21 0.27 0.05 0.27 0.10 0.09 37 38 39 A A A Frequencies -- 1155.9577 1156.2048 1163.0666 Red. masses -- 1.1323 1.1338 1.1021 Frc consts -- 0.8914 0.8930 0.8784 IR Inten -- 36.8508 38.8421 0.3252 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 -0.01 0.01 0.00 -0.01 3 16 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 4 16 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.01 -0.02 -0.00 -0.05 -0.02 -0.00 -0.03 6 6 0.01 0.00 0.03 0.02 0.00 0.04 -0.01 -0.00 -0.03 7 6 -0.03 0.00 -0.05 0.01 -0.00 0.01 -0.01 0.00 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.02 0.00 -0.03 -0.02 0.00 -0.04 0.02 -0.00 0.03 12 6 0.03 0.00 0.05 -0.01 -0.00 -0.01 0.01 0.00 0.03 13 16 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 14 1 -0.23 0.29 -0.47 0.06 -0.07 0.11 -0.14 0.18 -0.28 15 1 0.22 0.29 0.47 -0.05 -0.07 -0.11 0.13 0.18 0.28 16 1 -0.26 0.08 -0.21 -0.35 0.12 -0.29 0.30 -0.10 0.24 17 1 0.00 0.08 0.33 0.01 0.12 0.46 0.00 -0.10 -0.38 18 1 0.00 0.03 -0.16 0.00 -0.13 0.49 -0.00 -0.12 0.45 19 1 0.12 0.03 0.10 -0.38 -0.13 -0.31 -0.35 -0.12 -0.28 40 41 42 A A A Frequencies -- 1346.3004 1346.5010 1347.8737 Red. masses -- 1.4166 1.4153 1.4156 Frc consts -- 1.5128 1.5118 1.5153 IR Inten -- 0.0347 0.1844 21.1055 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 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 4 16 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 5 6 0.01 0.01 0.00 -0.09 -0.04 -0.02 -0.08 -0.04 -0.02 6 6 -0.03 0.04 0.07 -0.03 0.03 0.06 0.03 -0.03 -0.06 7 6 -0.03 0.09 -0.05 0.01 -0.04 0.02 -0.02 0.06 -0.04 8 6 -0.01 -0.01 0.01 0.04 0.04 -0.08 0.03 0.04 -0.07 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 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 11 6 0.07 -0.04 0.02 0.07 -0.03 0.02 -0.06 0.03 -0.02 12 6 -0.02 -0.09 -0.05 0.01 0.04 0.02 -0.02 -0.06 -0.04 13 16 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 14 1 0.21 -0.25 0.43 -0.09 0.11 -0.19 0.14 -0.17 0.29 15 1 0.20 0.25 0.44 -0.09 -0.11 -0.19 0.13 0.17 0.29 16 1 -0.31 0.11 -0.27 -0.29 0.09 -0.25 0.28 -0.09 0.24 17 1 -0.01 -0.11 -0.41 -0.01 -0.09 -0.38 0.01 0.09 0.37 18 1 -0.00 0.02 -0.07 0.01 -0.12 0.51 0.01 -0.11 0.44 19 1 -0.05 -0.02 -0.04 0.39 0.12 0.33 0.33 0.11 0.29 43 44 45 A A A Frequencies -- 1414.6178 1419.8987 1463.8652 Red. masses -- 4.8141 4.8319 5.6236 Frc consts -- 5.6761 5.7396 7.1001 IR Inten -- 228.6037 189.5227 0.0342 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 0.01 0.01 0.00 0.01 3 16 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 4 16 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 5 6 -0.07 -0.00 -0.12 -0.15 -0.01 -0.27 -0.14 -0.02 -0.23 6 6 0.12 0.02 0.31 0.01 -0.00 0.03 -0.09 -0.02 -0.25 7 6 -0.09 0.02 -0.17 0.12 -0.02 0.25 -0.11 0.03 -0.24 8 6 0.05 -0.00 0.13 0.11 -0.01 0.29 0.09 -0.02 0.25 9 16 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 10 16 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 11 6 -0.17 0.01 -0.29 -0.02 -0.00 -0.03 0.14 -0.02 0.23 12 6 0.08 0.02 0.18 -0.12 -0.02 -0.25 0.11 0.03 0.24 13 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 14 1 0.10 -0.22 0.12 -0.09 0.32 -0.20 0.08 -0.26 0.15 15 1 -0.03 -0.22 -0.15 0.10 0.32 0.19 -0.06 -0.26 -0.15 16 1 0.40 -0.21 0.10 0.05 0.00 0.00 -0.27 0.14 -0.05 17 1 0.18 -0.21 -0.37 0.03 0.00 -0.04 -0.13 0.14 0.24 18 1 0.09 0.05 -0.17 0.16 0.19 -0.34 0.13 0.14 -0.24 19 1 0.19 0.05 0.03 0.37 0.19 0.09 0.27 0.14 0.05 46 47 48 A A A Frequencies -- 3184.3746 3184.9079 3185.0998 Red. masses -- 1.0840 1.0840 1.0841 Frc consts -- 6.4763 6.4787 6.4797 IR Inten -- 0.0857 0.0841 0.0550 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 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.05 0.03 -0.01 -0.01 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.05 0.03 8 6 -0.05 -0.03 -0.01 0.00 0.00 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 0.02 -0.03 -0.05 0.00 -0.00 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.05 0.03 13 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.01 0.03 0.02 0.02 0.08 0.05 -0.14 -0.59 -0.34 15 1 0.01 -0.03 0.02 0.02 -0.08 0.04 -0.18 0.59 -0.32 16 1 -0.02 0.03 0.04 -0.29 0.32 0.55 -0.04 0.05 0.08 17 1 0.05 -0.03 0.01 0.60 -0.32 0.12 0.08 -0.04 0.02 18 1 0.62 0.30 0.11 -0.05 -0.03 -0.01 0.03 0.01 0.00 19 1 -0.30 -0.31 0.56 0.03 0.03 -0.05 -0.01 -0.01 0.02 49 50 51 A A A Frequencies -- 3202.1468 3202.6548 3202.8835 Red. masses -- 1.0956 1.0956 1.0957 Frc consts -- 6.6186 6.6211 6.6223 IR Inten -- 10.8932 12.2902 4.5870 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 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 6 6 -0.01 0.00 -0.00 -0.05 0.03 -0.01 -0.02 0.01 -0.01 7 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 -0.05 -0.03 8 6 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.01 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 0.01 -0.02 0.03 0.05 -0.01 0.01 0.02 12 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.05 0.03 13 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 0.05 0.03 -0.05 -0.21 -0.12 0.13 0.56 0.32 15 1 -0.02 0.05 -0.03 0.06 -0.21 0.12 -0.17 0.55 -0.31 16 1 0.04 -0.04 -0.07 0.27 -0.30 -0.51 0.10 -0.11 -0.19 17 1 0.08 -0.04 0.02 0.57 -0.30 0.11 0.21 -0.11 0.04 18 1 0.62 0.30 0.12 -0.05 -0.03 -0.01 -0.08 -0.04 -0.01 19 1 0.30 0.30 -0.55 -0.03 -0.03 0.05 -0.04 -0.04 0.07 ------------------- - 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 -- 4290.109484408.876595072.78887 X -0.31832 0.84453 0.43063 Y 0.93573 0.35272 -0.00005 Z 0.15193 -0.40294 0.90253 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02019 0.01965 0.01707 Rotational constants (GHZ): 0.42067 0.40934 0.35577 1 imaginary frequencies ignored. Zero-point vibrational energy 286790.9 (Joules/Mol) 68.54466 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.37 93.57 131.86 136.21 181.49 (Kelvin) 235.53 292.06 294.98 335.66 341.93 343.29 442.49 446.41 464.50 518.33 548.26 554.72 602.52 612.31 613.84 891.77 892.42 915.81 1064.29 1076.34 1080.44 1127.30 1131.90 1155.99 1296.65 1299.93 1301.38 1306.74 1309.27 1312.41 1663.17 1663.52 1673.39 1937.03 1937.31 1939.29 2035.32 2042.92 2106.18 4581.60 4582.37 4582.65 4607.18 4607.91 4608.23 Zero-point correction= 0.109233 (Hartree/Particle) Thermal correction to Energy= 0.123606 Thermal correction to Enthalpy= 0.124550 Thermal correction to Gibbs Free Energy= 0.066884 Sum of electronic and zero-point Energies= -3665.800301 Sum of electronic and thermal Energies= -3665.785928 Sum of electronic and thermal Enthalpies= -3665.784983 Sum of electronic and thermal Free Energies= -3665.842650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.564 51.896 121.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.202 Rotational 0.889 2.981 32.928 Vibrational 75.787 45.934 45.240 Vibration 1 0.595 1.979 5.007 Vibration 2 0.597 1.971 4.298 Vibration 3 0.602 1.955 3.625 Vibration 4 0.603 1.953 3.561 Vibration 5 0.611 1.927 3.004 Vibration 6 0.623 1.887 2.507 Vibration 7 0.639 1.836 2.106 Vibration 8 0.640 1.833 2.088 Vibration 9 0.654 1.790 1.853 Vibration 10 0.656 1.783 1.820 Vibration 11 0.657 1.781 1.813 Vibration 12 0.697 1.659 1.376 Vibration 13 0.699 1.654 1.361 Vibration 14 0.708 1.630 1.296 Vibration 15 0.735 1.554 1.121 Vibration 16 0.751 1.511 1.035 Vibration 17 0.754 1.501 1.017 Vibration 18 0.782 1.429 0.896 Vibration 19 0.787 1.415 0.873 Vibration 20 0.788 1.412 0.870 Vibration 21 0.980 0.990 0.417 Vibration 22 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.172075D-30 -30.764283 -70.837380 Total V=0 0.301512D+20 19.479305 44.852757 Vib (Bot) 0.216260D-45 -45.665024 -105.147603 Vib (Bot) 1 0.455214D+01 0.658215 1.515597 Vib (Bot) 2 0.317339D+01 0.501523 1.154799 Vib (Bot) 3 0.224282D+01 0.350795 0.807735 Vib (Bot) 4 0.216993D+01 0.336446 0.774694 Vib (Bot) 5 0.161773D+01 0.208906 0.481024 Vib (Bot) 6 0.123354D+01 0.091152 0.209885 Vib (Bot) 7 0.981135D+00 -0.008271 -0.019045 Vib (Bot) 8 0.970682D+00 -0.012923 -0.029756 Vib (Bot) 9 0.843016D+00 -0.074164 -0.170770 Vib (Bot) 10 0.825941D+00 -0.083051 -0.191232 Vib (Bot) 11 0.822315D+00 -0.084962 -0.195631 Vib (Bot) 12 0.615721D+00 -0.210616 -0.484962 Vib (Bot) 13 0.609342D+00 -0.215139 -0.495376 Vib (Bot) 14 0.581284D+00 -0.235611 -0.542515 Vib (Bot) 15 0.508693D+00 -0.293544 -0.675911 Vib (Bot) 16 0.474130D+00 -0.324102 -0.746273 Vib (Bot) 17 0.467128D+00 -0.330564 -0.761152 Vib (Bot) 18 0.419684D+00 -0.377078 -0.868254 Vib (Bot) 19 0.410823D+00 -0.386345 -0.889592 Vib (Bot) 20 0.409469D+00 -0.387779 -0.892894 Vib (Bot) 21 0.235989D+00 -0.627108 -1.443969 Vib (Bot) 22 0.235707D+00 -0.627627 -1.445164 Vib (V=0) 0.378935D+05 4.578564 10.542534 Vib (V=0) 1 0.507951D+01 0.705822 1.625216 Vib (V=0) 2 0.371254D+01 0.569671 1.311715 Vib (V=0) 3 0.279788D+01 0.446829 1.028862 Vib (V=0) 4 0.272679D+01 0.435652 1.003125 Vib (V=0) 5 0.219324D+01 0.341085 0.785378 Vib (V=0) 6 0.183102D+01 0.262693 0.604872 Vib (V=0) 7 0.160119D+01 0.204444 0.470749 Vib (V=0) 8 0.159189D+01 0.201913 0.464922 Vib (V=0) 9 0.148014D+01 0.170303 0.392137 Vib (V=0) 10 0.146549D+01 0.165984 0.382192 Vib (V=0) 11 0.146239D+01 0.165064 0.380075 Vib (V=0) 12 0.129317D+01 0.111654 0.257093 Vib (V=0) 13 0.128822D+01 0.109991 0.253265 Vib (V=0) 14 0.126674D+01 0.102688 0.236447 Vib (V=0) 15 0.121328D+01 0.083961 0.193328 Vib (V=0) 16 0.118906D+01 0.075203 0.173161 Vib (V=0) 17 0.118426D+01 0.073446 0.169116 Vib (V=0) 18 0.115279D+01 0.061750 0.142185 Vib (V=0) 19 0.114713D+01 0.059612 0.137262 Vib (V=0) 20 0.114627D+01 0.059287 0.136513 Vib (V=0) 21 0.105289D+01 0.022384 0.051542 Vib (V=0) 22 0.105277D+01 0.022335 0.051428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.226920D+09 8.355873 19.240109 Rotational 0.350645D+07 6.544867 15.070114 DUJDAN IR Spectrum 3333 111111 111 2221 444333 111 999999877777 66 4443333332222 11 0008 621444 655 110000088544 32 2218862103300 629964 3324 405876 366 208531374180 70 7696103088353 465255 XXXX XXXX XXX X XX XXX XX X XXX XX XXX 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 XX XX X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000044518 -0.000071195 0.000016486 2 16 0.000141471 0.000043713 0.000131108 3 16 0.000009158 0.000088392 0.000025638 4 16 0.000047694 -0.000008545 0.000053694 5 6 -0.000198089 -0.000039995 -0.000251533 6 6 -0.000039231 0.000007157 -0.000071508 7 6 0.000018369 -0.000063119 0.000025668 8 6 0.000068594 -0.000042388 0.000314169 9 16 -0.000008851 0.000045238 -0.000189067 10 16 -0.000013027 -0.000008997 -0.000073382 11 6 0.000030446 0.000007848 0.000075839 12 6 -0.000009264 -0.000062064 -0.000029636 13 16 -0.000011889 0.000087275 -0.000022960 14 1 -0.000004516 0.000016519 -0.000009260 15 1 0.000004329 0.000016297 0.000009228 16 1 0.000009000 -0.000005751 -0.000003203 17 1 0.000008085 -0.000005425 -0.000006378 18 1 -0.000009046 -0.000002204 -0.000008099 19 1 0.000001286 -0.000002756 0.000013195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314169 RMS 0.000077901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Nov 1 14:16:10 2017, MaxMem= 16106127360 cpu: 1.0 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 0.000196395 RMS 0.000033577 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 --- -0.00034 0.00419 0.00528 0.00553 0.01473 Eigenvalues --- 0.01550 0.01781 0.01824 0.01826 0.02644 Eigenvalues --- 0.02711 0.02732 0.02854 0.02902 0.03020 Eigenvalues --- 0.03043 0.04042 0.04903 0.06946 0.07003 Eigenvalues --- 0.08109 0.08188 0.08297 0.08845 0.09588 Eigenvalues --- 0.10055 0.10763 0.11217 0.11268 0.11275 Eigenvalues --- 0.11342 0.12058 0.17046 0.17084 0.17402 Eigenvalues --- 0.20067 0.25027 0.25273 0.27620 0.30368 Eigenvalues --- 0.30450 0.30687 0.35906 0.35914 0.35993 Eigenvalues --- 0.36042 0.36052 0.36061 0.43479 0.43584 Eigenvalues --- 0.46414 Eigenvalue 1 is -3.39D-04 should be greater than 0.000000 Eigenvector: D20 D1 D6 D5 D17 1 0.25336 -0.25195 0.22173 -0.22069 0.22045 D19 D29 D2 D18 D4 1 0.22021 -0.21972 -0.21969 0.20457 -0.20414 Angle between quadratic step and forces= 68.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00158392 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 6.13D-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 4.41504 -0.00005 0.00000 -0.00057 -0.00057 4.41447 R2 4.40290 -0.00006 0.00000 -0.00114 -0.00114 4.40176 R3 4.40715 -0.00005 0.00000 -0.00030 -0.00030 4.40684 R4 4.41497 -0.00005 0.00000 -0.00048 -0.00048 4.41449 R5 4.40724 -0.00005 0.00000 -0.00035 -0.00035 4.40689 R6 4.40279 -0.00006 0.00000 -0.00110 -0.00110 4.40169 R7 3.21291 -0.00013 0.00000 -0.00067 -0.00067 3.21224 R8 3.21178 0.00005 0.00000 0.00028 0.00028 3.21207 R9 3.21225 -0.00002 0.00000 -0.00005 -0.00005 3.21220 R10 2.60202 0.00020 0.00000 0.00063 0.00063 2.60265 R11 2.05570 -0.00001 0.00000 -0.00004 -0.00004 2.05566 R12 2.60255 0.00006 0.00000 0.00013 0.00013 2.60269 R13 2.05564 -0.00001 0.00000 -0.00003 -0.00003 2.05561 R14 2.60289 -0.00001 0.00000 -0.00010 -0.00010 2.60278 R15 2.05561 -0.00001 0.00000 -0.00004 -0.00004 2.05558 R16 3.21288 -0.00013 0.00000 -0.00068 -0.00068 3.21221 R17 2.05570 -0.00001 0.00000 -0.00004 -0.00004 2.05566 R18 3.21229 -0.00002 0.00000 -0.00005 -0.00005 3.21224 R19 2.05564 -0.00001 0.00000 -0.00003 -0.00003 2.05561 R20 3.21177 0.00005 0.00000 0.00028 0.00028 3.21205 R21 2.05561 -0.00001 0.00000 -0.00004 -0.00004 2.05558 A1 1.40046 0.00002 0.00000 0.00066 0.00066 1.40112 A2 1.39250 0.00002 0.00000 -0.00035 -0.00035 1.39215 A3 1.46092 -0.00004 0.00000 -0.00042 -0.00042 1.46049 A4 2.36249 -0.00002 0.00000 -0.00077 -0.00077 2.36172 A5 2.37467 -0.00001 0.00000 0.00057 0.00057 2.37525 A6 1.41668 0.00001 0.00000 -0.00001 -0.00001 1.41667 A7 2.37323 -0.00001 0.00000 0.00072 0.00072 2.37396 A8 2.39703 0.00000 0.00000 -0.00005 -0.00005 2.39698 A9 1.45851 -0.00001 0.00000 0.00008 0.00008 1.45859 A10 2.36419 -0.00002 0.00000 -0.00086 -0.00086 2.36332 A11 1.45922 -0.00002 0.00000 -0.00003 -0.00003 1.45918 A12 2.39556 0.00000 0.00000 0.00012 0.00012 2.39568 A13 1.39249 0.00002 0.00000 -0.00036 -0.00036 1.39214 A14 1.40030 0.00002 0.00000 0.00060 0.00060 1.40090 A15 1.41687 0.00001 0.00000 0.00001 0.00001 1.41688 A16 1.87368 0.00007 0.00000 0.00059 0.00059 1.87427 A17 1.87912 0.00003 0.00000 0.00023 0.00023 1.87935 A18 1.87724 0.00004 0.00000 0.00011 0.00011 1.87735 A19 2.10822 -0.00005 0.00000 -0.00037 -0.00037 2.10784 A20 2.05492 0.00003 0.00000 0.00034 0.00034 2.05526 A21 2.12005 0.00002 0.00000 0.00003 0.00003 2.12007 A22 2.10533 -0.00003 0.00000 -0.00011 -0.00011 2.10521 A23 2.05688 0.00001 0.00000 -0.00003 -0.00003 2.05685 A24 2.12097 0.00002 0.00000 0.00014 0.00014 2.12111 A25 2.10389 -0.00002 0.00000 -0.00026 -0.00026 2.10363 A26 2.05788 -0.00001 0.00000 -0.00010 -0.00010 2.05777 A27 2.12141 0.00003 0.00000 0.00036 0.00036 2.12177 A28 2.10820 -0.00005 0.00000 -0.00036 -0.00036 2.10784 A29 2.12005 0.00002 0.00000 0.00002 0.00002 2.12007 A30 2.05493 0.00003 0.00000 0.00035 0.00035 2.05528 A31 1.87371 0.00007 0.00000 0.00056 0.00056 1.87428 A32 1.87720 0.00004 0.00000 0.00013 0.00013 1.87732 A33 2.10534 -0.00003 0.00000 -0.00012 -0.00012 2.10522 A34 2.12097 0.00002 0.00000 0.00015 0.00015 2.12111 A35 2.05687 0.00001 0.00000 -0.00003 -0.00003 2.05684 A36 2.10389 -0.00002 0.00000 -0.00026 -0.00026 2.10364 A37 2.12141 0.00003 0.00000 0.00036 0.00036 2.12177 A38 2.05787 -0.00001 0.00000 -0.00010 -0.00010 2.05777 A39 1.87915 0.00003 0.00000 0.00022 0.00022 1.87937 D1 -2.43105 -0.00000 0.00000 -0.00161 -0.00161 -2.43266 D2 2.40895 -0.00001 0.00000 -0.00154 -0.00154 2.40741 D3 -0.00763 -0.00000 0.00000 -0.00090 -0.00090 -0.00853 D4 1.18882 -0.00001 0.00000 -0.00153 -0.00153 1.18729 D5 -1.20965 0.00002 0.00000 -0.00103 -0.00103 -1.21068 D6 2.40972 -0.00001 0.00000 0.00073 0.00073 2.41046 D7 -2.45870 -0.00000 0.00000 0.00029 0.00029 -2.45840 D8 1.18380 0.00002 0.00000 0.00102 0.00102 1.18481 D9 -1.22936 -0.00001 0.00000 0.00025 0.00025 -1.22911 D10 -0.01620 -0.00000 0.00000 0.00039 0.00039 -0.01581 D11 -2.39171 0.00002 0.00000 0.00114 0.00114 -2.39056 D12 2.46752 0.00001 0.00000 0.00042 0.00042 2.46794 D13 -1.16992 -0.00001 0.00000 0.00058 0.00058 -1.16934 D14 0.02371 0.00000 0.00000 0.00045 0.00045 0.02416 D15 1.23850 0.00000 0.00000 0.00037 0.00037 1.23887 D16 0.00753 0.00000 0.00000 0.00091 0.00091 0.00844 D17 1.21054 -0.00001 0.00000 0.00107 0.00107 1.21161 D18 -1.18805 0.00001 0.00000 0.00147 0.00147 -1.18657 D19 -2.40722 0.00001 0.00000 0.00145 0.00145 -2.40578 D20 2.43256 -0.00000 0.00000 0.00148 0.00148 2.43404 D21 1.17073 0.00001 0.00000 -0.00061 -0.00061 1.17012 D22 -1.23752 -0.00000 0.00000 -0.00041 -0.00041 -1.23794 D23 -0.02380 -0.00000 0.00000 -0.00045 -0.00045 -0.02425 D24 2.39346 -0.00002 0.00000 -0.00123 -0.00123 2.39222 D25 -2.46596 -0.00001 0.00000 -0.00058 -0.00058 -2.46654 D26 -1.18334 -0.00002 0.00000 -0.00119 -0.00119 -1.18453 D27 0.01614 0.00000 0.00000 -0.00039 -0.00039 0.01576 D28 1.22979 0.00001 0.00000 -0.00037 -0.00037 1.22941 D29 -2.40828 0.00001 0.00000 -0.00092 -0.00092 -2.40919 D30 2.46015 0.00000 0.00000 -0.00047 -0.00047 2.45968 D31 0.00675 0.00000 0.00000 0.00077 0.00077 0.00752 D32 -3.13337 0.00000 0.00000 0.00092 0.00092 -3.13244 D33 0.01410 0.00000 0.00000 -0.00035 -0.00035 0.01375 D34 -3.12380 0.00000 0.00000 -0.00059 -0.00059 -3.12439 D35 -0.02042 -0.00000 0.00000 -0.00040 -0.00040 -0.02082 D36 3.11591 -0.00000 0.00000 -0.00034 -0.00034 3.11557 D37 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D38 -3.14023 0.00000 0.00000 0.00017 0.00017 -3.14006 D39 3.13981 -0.00000 0.00000 -0.00013 -0.00013 3.13967 D40 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D41 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D42 3.13597 -0.00000 0.00000 0.00008 0.00008 3.13605 D43 -3.13636 0.00000 0.00000 -0.00005 -0.00005 -3.13640 D44 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D45 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D46 -3.13787 0.00000 0.00000 -0.00021 -0.00021 -3.13809 D47 3.13763 0.00000 0.00000 0.00026 0.00026 3.13789 D48 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D49 -0.00639 -0.00000 0.00000 -0.00080 -0.00080 -0.00719 D50 3.13365 -0.00000 0.00000 -0.00095 -0.00095 3.13270 D51 0.02074 0.00000 0.00000 0.00038 0.00038 0.02111 D52 -3.11565 0.00000 0.00000 0.00032 0.00032 -3.11533 D53 -0.01390 -0.00000 0.00000 0.00033 0.00033 -0.01358 D54 3.12397 -0.00000 0.00000 0.00055 0.00055 3.12452 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006126 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-4.416232D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.336 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.3293 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.332 -DE/DX = 0.0 ! ! R4 R(1,9) 2.336 -DE/DX = 0.0 ! ! R5 R(1,10) 2.332 -DE/DX = 0.0 ! ! R6 R(1,13) 2.3293 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.6998 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.6998 -DE/DX = 0.0 ! ! R9 R(4,6) 1.6998 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3773 -DE/DX = 0.0002 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3773 -DE/DX = 0.0001 ! ! 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 = -0.0001 ! ! 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) 1.6997 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 80.2785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 79.7644 -DE/DX = 0.0 ! ! A3 A(2,1,9) 83.6801 -DE/DX = 0.0 ! ! A4 A(2,1,10) 135.3165 -DE/DX = 0.0 ! ! A5 A(2,1,13) 136.0916 -DE/DX = 0.0 ! ! A6 A(3,1,4) 81.1692 -DE/DX = 0.0 ! ! A7 A(3,1,9) 136.0177 -DE/DX = 0.0 ! ! A8 A(3,1,10) 137.3371 -DE/DX = 0.0 ! ! A9 A(3,1,13) 83.5708 -DE/DX = 0.0 ! ! A10 A(4,1,9) 135.4084 -DE/DX = 0.0 ! ! A11 A(4,1,10) 83.6051 -DE/DX = 0.0 ! ! A12 A(4,1,13) 137.2623 -DE/DX = 0.0 ! ! A13 A(9,1,10) 79.7636 -DE/DX = 0.0 ! ! A14 A(9,1,13) 80.2656 -DE/DX = 0.0 ! ! A15 A(10,1,13) 81.1815 -DE/DX = 0.0 ! ! A16 A(1,2,5) 107.3876 -DE/DX = 0.0001 ! ! A17 A(1,3,7) 107.6787 -DE/DX = 0.0 ! ! A18 A(1,4,6) 107.5643 -DE/DX = 0.0 ! ! A19 A(2,5,8) 120.7706 -DE/DX = 0.0 ! ! A20 A(2,5,19) 117.758 -DE/DX = 0.0 ! ! A21 A(8,5,19) 121.4713 -DE/DX = 0.0 ! ! A22 A(4,6,11) 120.6199 -DE/DX = 0.0 ! ! A23 A(4,6,17) 117.8486 -DE/DX = 0.0 ! ! A24 A(11,6,17) 121.5308 -DE/DX = 0.0 ! ! A25 A(3,7,12) 120.5294 -DE/DX = 0.0 ! ! A26 A(3,7,14) 117.9018 -DE/DX = 0.0 ! ! A27 A(12,7,14) 121.5685 -DE/DX = 0.0 ! ! A28 A(5,8,9) 120.7703 -DE/DX = 0.0 ! ! A29 A(5,8,18) 121.4709 -DE/DX = 0.0 ! ! A30 A(9,8,18) 117.7587 -DE/DX = 0.0 ! ! A31 A(1,9,8) 107.3881 -DE/DX = 0.0001 ! ! A32 A(1,10,11) 107.5628 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.6202 -DE/DX = 0.0 ! ! A34 A(6,11,16) 121.5309 -DE/DX = 0.0 ! ! A35 A(10,11,16) 117.8482 -DE/DX = 0.0 ! ! A36 A(7,12,13) 120.5294 -DE/DX = 0.0 ! ! A37 A(7,12,15) 121.5687 -DE/DX = 0.0 ! ! A38 A(13,12,15) 117.9016 -DE/DX = 0.0 ! ! A39 A(1,13,12) 107.68 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -139.3811 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 137.9346 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -0.4888 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 68.0267 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -69.3671 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 138.1089 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -140.8561 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 67.8848 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -70.4229 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -0.9056 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -136.9692 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 141.4025 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -66.9983 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 1.3845 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 70.9821 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.4835 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 69.4199 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -67.9856 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -137.8408 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 139.4602 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 67.0428 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -70.9285 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) -1.3892 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 137.0644 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -141.3224 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -67.8686 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.9029 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 70.4403 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -138.0367 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 140.9294 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) 0.4311 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) -179.4758 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) 0.7876 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) -179.0144 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -1.1929 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 178.5093 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) -0.0133 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.9122 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) 179.8901 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) -0.0088 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) -0.0117 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) 179.6823 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.7027 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) -0.0087 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) -0.0067 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.7991 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) 179.7879 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) -0.0044 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.412 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.4906 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) 1.2097 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) -178.4953 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.7779 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 179.0219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 1 14:16:10 2017, MaxMem= 16106127360 cpu: 0.9 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 0.502479D-01 0.127718D+00 0.426020D+00 x 0.318470D-01 0.809470D-01 0.270010D+00 y 0.357790D-01 0.909410D-01 0.303347D+00 z -0.151819D-01 -0.385885D-01 -0.128717D+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 0.250661D+03 0.371441D+02 0.413284D+02 aniso 0.474123D+02 0.702577D+01 0.781723D+01 xx 0.256497D+03 0.380090D+02 0.422907D+02 yx -0.294719D+01 -0.436728D+00 -0.485925D+00 yy 0.267702D+03 0.396693D+02 0.441381D+02 zx -0.177402D+02 -0.262883D+01 -0.292497D+01 zy 0.140886D+01 0.208771D+00 0.232289D+00 zz 0.227783D+03 0.337540D+02 0.375564D+02 ---------------------------------------------------------------------- Dipole orientation: 24 4.08291108 -10.69368120 61.81565049 16 1.94117296 -8.49631581 64.99010220 16 2.68165610 -7.21893520 59.50304188 16 -0.04654918 -12.02099994 61.03544328 6 3.71522219 -8.70027070 67.66104562 6 0.04414312 -15.17889290 60.45401738 6 5.08744591 -6.28684554 57.59020687 6 5.97964931 -9.98201021 67.66144417 16 7.06795490 -11.39901609 64.99118144 16 5.06390139 -14.92004021 61.04152085 6 2.30779687 -16.46308319 60.45697099 6 7.35114411 -7.57163594 57.59016579 16 7.78455064 -10.11484030 59.50321313 1 4.77897058 -4.65140144 56.38367534 1 8.91333933 -6.99806753 56.38347089 1 2.39676729 -18.48519410 60.09806571 1 -1.73646478 -16.14030359 60.09238427 1 7.13014845 -10.12753740 69.35881502 1 2.99769751 -7.78876341 69.35816609 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.502479D-01 0.127718D+00 0.426020D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.502479D-01 0.127718D+00 0.426020D+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 0.250661D+03 0.371441D+02 0.413284D+02 aniso 0.474123D+02 0.702577D+01 0.781723D+01 xx 0.231552D+03 0.343125D+02 0.381778D+02 yx 0.215688D+02 0.319617D+01 0.355622D+01 yy 0.257345D+03 0.381346D+02 0.424305D+02 zx -0.706698D+00 -0.104722D+00 -0.116519D+00 zy -0.122656D+01 -0.181758D+00 -0.202233D+00 zz 0.263085D+03 0.389852D+02 0.433769D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-19\Freq\UB3LYP\Gen\C6H6Cr1S6\DSMALL\01-Nov-2017\0\\ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq\\DU JDAN\\0,1\Cr,20.2652403922,25.9987765057,-4.4846701524\S,20.9491964147 ,26.8776682056,-6.5385050077\S,19.6141244798,24.2615770573,-5.89416953 66\S,18.2490377413,26.8910439824,-5.2447772934\C,22.4567801198,27.6246 195653,-6.2936993388\C,17.5080567725,27.6757461815,-3.9315053049\C,20. 0238754509,22.7984073894,-5.1326658551\C,23.050463575,27.6236410337,-5 .0513353376\S,22.2932441946,26.8757697504,-3.7254640248\S,19.589457023 9,26.8928414302,-2.4393919568\C,18.1018647001,27.6766641546,-2.6888857 474\C,20.6165851947,22.7983827305,-3.8893264642\S,20.9503728565,24.261 5217221,-3.0915554229\H,19.8062782478,21.8718971802,-5.6594538335\H,20 .8887188355,21.8718528443,-3.3885676605\H,17.6431894516,28.1785202698, -1.8397313828\H,16.5588650908,28.1767120833,-4.1086262208\H,24.0140594 506,28.0992308355,-4.8820183423\H,22.9305870077,28.1011520782,-7.14915 11176\\Version=ES64L-G16RevA.03\HF=-3665.9095337\S2=0.275423\S2-1=0.\S 2A=0.004278\RMSD=1.847e-09\RMSF=7.790e-05\ZeroPoint=0.1092329\Thermal= 0.1236062\Dipole=0.031847,0.035779,-0.0151819\DipoleDeriv=-0.3355395,- 0.064339,0.3314192,-0.0589501,-0.5349941,0.028153,0.3316007,0.030667,0 .2007078,0.43164,0.187239,-0.1973471,0.1751436,0.1845423,-0.0386599,0. 0544393,0.0958699,-0.2080575,0.0824482,-0.1337088,-0.1257602,-0.035117 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Elapsed time: 0 days 0 hours 14 minutes 54.3 seconds. File lengths (MBytes): RWF= 432 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 1 14:16:10 2017.