Gaussian 09 GINC-KIMIK2086 EGARCIAP Opt freq EM64L-G09RevD.01 13-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 140.0951 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:1.196,-1.9916,-.4851;1.6552,-1.1186,.5439;1.4482,-1.5581,1.5218;2.7334,-.9671,.4603;.9191,.1758,.3608;1.5272,1.2689,-.252;-.4134,.2924,.7597;.824,2.4533,-.4537;2.5586,1.192,-.5788;-1.1149,1.4727,.5549;-.9022,-.5539,1.2301;-.5066,2.576,-.0523;1.3163,3.2933,-.9315;-2.15,1.5437,.8714;-1.2681,3.8636,-.2442;-2.278,3.6761,-.6165;-1.3709,4.404,.702;-.7635,4.527,-.9488;-1.3306,-3.0779,-.741;-.5265,-2.7021,-1.1067;-.9971,-4.1552,.1383;-.3796,-3.7896,.9319;-1.8935,-4.5725,.5471;-.4686,-4.9095,-.4063; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9834.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.4255 1.9643 1.0919 1.092 1.5002 1.393 1.3958 1.3922 1.0846 1.3882 1.0846 1.3952 1.0845 1.3985 1.0848 1.5082 1.0926 1.0944 1.0914 0.96 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 137.0912 109.8101 110.3447 106.3951 108.157 111.3219 110.8194 121.1023 120.3692 118.4868 120.7204 119.4731 119.8058 120.7459 119.2737 119.9798 120.988 119.5666 119.4453 120.9993 119.658 119.3426 118.0578 121.3277 120.6079 111.3179 111.0394 111.5694 107.0049 108.161 107.5448 109.5 139.0771 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 19 2 2 2 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 21 3 4 5 19 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 24 64.412 -176.4555 -56.1748 -44.3625 -101.0797 76.536 139.3121 -43.0723 18.8939 -163.4905 178.075 -1.637 0.4155 -179.2964 -177.919 1.7794 -0.2417 179.4567 -0.1944 179.9097 179.5166 -0.3792 -0.1577 179.9663 -179.854 0.27 -0.2037 178.8673 179.6923 -1.2367 0.3782 -178.6998 -179.7455 1.1765 136.7279 -104.1635 15.7943 -44.2247 74.8839 -165.1583 -52.1495 59.8889 179.8889 -60.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 144 0.10000e-02 0.10000e-05 F 24 1.00e+00 60 F 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 191 RedAO= T EigKep= 4.14D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Berny optimization. local minimum Step number 74 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00009 0.00184 0.00261 0.00827 0.01234 0.01647 0.01836 0.02104 0.02182 0.02212 0.02269 0.02474 0.02557 0.02648 0.04940 0.06372 0.06529 0.07138 0.07759 0.08000 0.09321 0.10545 0.10866 0.11513 0.15214 0.15512 0.15955 0.15993 0.16010 0.16086 0.16162 0.16478 0.16636 0.17627 0.19328 0.21634 0.22191 0.23003 0.23822 0.23916 0.24610 0.29038 0.31132 0.31699 0.33535 0.34132 0.34526 0.34721 0.35036 0.35434 0.35444 0.35492 0.36223 0.36548 0.37211 0.37657 0.41455 0.42701 0.43414 0.45637 0.46620 0.46857 0.47794 0.49221 0.54014 -2.18267978e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.56864 2.79565 2.12861 2.12152 2.91196 2.65070 2.63981 2.63506 2.06061 2.64351 2.05108 2.65466 2.05837 2.64567 2.05862 2.85792 2.07004 2.07627 2.07222 1.98950 2.65117 2.08894 2.08073 2.09405 1.96740 1.99842 1.96573 2.02594 1.79128 1.82423 1.83470 2.12120 2.10498 2.05700 2.11646 2.08194 2.08477 2.11122 2.05563 2.11603 2.11096 2.09024 2.08197 2.11699 2.08692 2.07927 2.05373 2.10877 2.12053 1.94580 1.94553 1.94666 1.87249 1.88415 1.86526 1.86572 3.10095 1.97231 1.91167 1.97788 1.87059 1.86232 1.86282 0.97630 3.01426 -1.15288 2.38297 -2.96881 0.17525 1.09544 -2.04368 -0.78425 2.35982 -3.13732 0.01159 0.00186 -3.13241 3.13299 0.01785 -0.00622 -3.12136 0.00236 -3.13365 3.13662 0.00061 0.00651 -3.13814 3.12074 -0.02392 -0.00220 3.12074 3.13383 -0.02641 -0.00216 -3.12497 -3.14071 0.01967 2.82988 -1.36126 0.72219 -0.33108 1.76096 -2.43878 -2.70915 1.00584 3.08992 -1.11543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00162 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00040 0.00042 0.00042 0.00043 0.00044 0.00044 -0.00157 -0.00009 -0.00009 -0.00008 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00006 -0.00007 -0.00044 0.00006 0.00008 0.00006 0.00008 0.00005 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00028 -0.00029 -0.00028 -0.00028 -0.00028 -0.00027 0.00046 -0.00008 -0.00008 -0.00008 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00007 0.00118 0.00005 0.00008 0.00005 0.00008 0.00004 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00004 -0.00001 -0.00004 0.00012 0.00013 0.00014 0.00015 0.00016 0.00017 -0.00111 -0.00017 -0.00017 -0.00017 2.56864 2.79560 2.12861 2.12151 2.91195 2.65069 2.63981 2.63507 2.06061 2.64350 2.05108 2.65465 2.05837 2.64568 2.05862 2.85793 2.07004 2.07627 2.07222 1.98952 2.65117 2.08894 2.08073 2.09405 1.96740 1.99842 1.96572 2.02593 1.79129 1.82424 1.83470 2.12121 2.10497 2.05700 2.11646 2.08194 2.08477 2.11122 2.05563 2.11603 2.11096 2.09024 2.08197 2.11699 2.08693 2.07927 2.05373 2.10877 2.12053 1.94580 1.94554 1.94666 1.87249 1.88414 1.86526 1.86572 3.10094 1.97231 1.91169 1.97788 1.87058 1.86231 1.86281 0.97623 3.01420 -1.15295 2.38415 -2.96876 0.17533 1.09549 -2.04361 -0.78421 2.35988 -3.13731 0.01160 0.00186 -3.13242 3.13298 0.01781 -0.00621 -3.12138 0.00235 -3.13366 3.13662 0.00060 0.00651 -3.13814 3.12076 -0.02389 -0.00219 3.12078 3.13385 -0.02636 -0.00218 -3.12501 -3.14072 0.01963 2.83000 -1.36113 0.72233 -0.33093 1.76112 -2.43861 -2.71026 1.00567 3.08975 -1.11560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000412 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.157072e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3593 1.4794 1.1264 1.1227 1.5409 1.4027 1.3969 1.3944 1.0904 1.3989 1.0854 1.4048 1.0892 1.4 1.0894 1.5123 1.0954 1.0987 1.0966 1.0528 1.4029 1.1054 1.1011 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 112.7235 114.5008 112.6278 116.0777 102.6327 104.5208 105.1205 121.536 120.6066 117.8572 121.2642 119.2861 119.4484 120.9638 117.779 121.2394 120.9489 119.7621 119.2882 121.2947 119.5719 119.1332 117.67 120.8236 121.4975 111.4862 111.4707 111.5356 107.2856 107.9539 106.8715 106.8981 177.6714 113.0052 109.5309 113.3239 107.1769 106.7028 106.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 2 2 2 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 3 4 5 19 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 55.938 172.7042 -66.0551 136.5342 -170.1004 10.0412 62.764 -117.0944 -44.9341 135.2074 -179.7555 0.6639 0.1067 -179.4739 179.5073 1.0226 -0.3562 -178.841 0.135 -179.545 179.715 0.0349 0.3729 -179.8024 178.805 -1.3704 -0.1261 178.8053 179.5555 -1.5131 -0.1239 -179.0477 -179.9494 1.1269 162.1403 -77.9945 41.3783 -18.9696 100.8956 -139.7316 -155.2228 57.6305 177.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0165272902 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:1.196,-1.9916,-.4851;1.6552,-1.1186,.5439;1.4482,-1.5581,1.5218;2.7334,-.9671,.4603;.9191,.1758,.3608;1.5273,1.2689,-.252;-.4134,.2924,.7597;.824,2.4533,-.4537;2.5586,1.192,-.5788;-1.1149,1.4727,.5549;-.9022,-.5539,1.2301;-.5066,2.576,-.0523;1.3163,3.2933,-.9315;-2.15,1.5437,.8714;-1.2681,3.8636,-.2442;-2.2781,3.6761,-.6165;-1.3709,4.404,.702;-.7635,4.527,-.9488;-1.3306,-3.0779,-.741;-.5265,-2.7021,-1.1067;-.9971,-4.1552,.1383;-.3796,-3.7896,.932;-1.8935,-4.5725,.5471;-.4686,-4.9095,-.4063; 0.000000 1.425467 0.000000 2.068630 1.091913 0.000000 2.075290 1.092013 1.768590 0.000000 2.343021 1.500192 2.152692 2.146533 0.000000 3.285579 2.519907 3.338368 2.638532 1.392975 0.000000 3.058827 2.513222 2.733214 3.402683 1.395836 2.396558 0.000000 4.460586 3.800597 4.514844 4.022496 2.420703 1.392158 2.770088 0.000000 3.464207 2.723108 3.634345 2.402448 2.145587 1.084632 3.381415 2.148403 0.000000 4.292210 3.793113 4.085299 4.557467 2.420069 2.770102 1.388213 2.395444 3.854689 0.000000 3.067799 2.707343 2.572486 3.739083 2.145976 3.379577 1.084581 3.854655 4.277548 2.146662 0.000000 4.893764 4.321824 4.836250 4.828398 2.822099 2.425860 2.425468 1.395212 3.404143 1.398546 3.405452 0.000000 5.305066 4.664321 5.437983 4.700618 3.398027 2.145734 3.854540 1.084488 2.466421 3.381479 4.939108 2.147179 0.000000 5.053189 4.655580 4.794926 5.506439 3.398761 3.854854 2.143404 3.380527 4.939441 1.084778 2.466948 2.149311 4.280943 0.000000 6.357171 5.829971 6.315985 6.312188 4.330137 3.813976 3.806860 2.531706 4.679025 2.525597 4.671396 1.508225 2.734333 2.721072 0.000000 6.649056 6.309196 6.771579 6.916181 4.840416 4.517514 4.101320 3.338320 5.437463 2.753251 4.816244 2.160270 3.628375 2.603336 1.092629 0.000000 6.992990 6.299251 6.645730 6.764029 4.820626 4.374708 4.222040 3.155661 5.234353 2.946155 5.007933 2.158152 3.335070 2.969316 1.094400 1.758115 0.000000 6.822525 6.320619 6.929891 6.663209 4.845543 4.043257 4.579701 2.658035 4.721812 3.422487 5.530130 2.162451 2.418207 3.759713 1.091403 1.768721 1.763235 0.000000 2.762179 3.795431 3.892572 4.734449 4.106322 5.225098 3.801625 5.943032 5.777966 4.736434 3.231021 5.754979 6.901793 4.962955 6.959593 6.821332 7.619899 7.628878 0.000000 1.964277 3.161015 3.481001 4.011568 3.539128 4.551615 3.530298 5.369200 4.996059 4.531609 3.196310 5.382354 6.274620 4.957358 6.663497 6.632474 7.381077 7.234673 0.960000 0.000000 3.143164 4.052196 3.826039 4.917742 4.741164 5.995470 4.528547 6.880362 6.461401 5.644503 3.764366 6.751701 7.872477 5.860426 8.032519 7.971232 8.585880 8.753109 1.430000 1.970533 0.000000 2.779114 3.380156 2.944227 4.228451 4.211563 5.534149 4.085781 6.507175 5.977622 5.326803 3.291206 6.442502 7.517715 5.619882 7.793927 7.857476 8.256595 8.535286 2.051796 2.315294 1.070000 0.000000 4.155945 4.952085 4.604769 5.866429 5.521944 6.816354 5.089504 7.599277 7.370131 6.095138 4.195059 7.306412 8.623216 6.130214 8.496231 8.339203 8.993051 9.290641 2.051796 2.846465 1.070000 1.747303 0.000000 3.360258 4.448010 4.315541 5.152318 5.326755 6.494627 5.331259 7.475587 6.813377 6.486445 4.673040 7.493942 8.411146 6.790011 8.810991 8.776784 9.422525 9.456694 2.051796 2.316619 1.070000 1.747303 1.747303 0.000000 1.9455720 0.5067581 0.4313844 -10.16503 -10.16450 -10.16215 -10.15949 -10.15934 -10.15618 -0.96544 -0.84434 -0.82005 -0.74783 -0.72130 -0.67080 -0.65686 -0.58968 -0.58371 -0.54246 -0.46689 -0.46225 -0.44510 -0.43066 -0.41308 -0.40592 -0.39851 -0.39604 -0.38004 -0.37362 -0.35033 -0.33749 -0.31792 -0.31235 -0.30209 -0.27565 -0.23241 -0.22877 -0.21159 -0.12874 -0.12755 0.02111 0.02808 0.11350 0.12255 0.13873 0.15424 0.15807 0.16211 0.16970 0.17995 0.20001 0.20127 0.21203 0.21494 0.22253 0.23606 0.25233 0.25630 0.30175 0.31326 0.35011 0.35909 0.37178 0.38729 0.50331 0.52456 0.53188 0.53888 0.55803 0.56446 0.56916 0.58381 0.58546 0.59353 0.61411 0.61734 0.62505 0.63587 0.64640 0.66729 0.67288 0.71981 0.73748 0.74602 0.75615 0.76872 0.81171 0.83090 0.84824 0.85140 0.86440 0.88698 0.89229 0.89355 0.90222 0.91489 0.92841 0.93479 0.95359 0.96744 0.98233 0.98766 1.00899 1.01372 1.02591 1.04265 1.06632 1.08309 1.10930 1.14874 1.16450 1.20103 1.20321 1.21941 1.28406 1.28913 1.30981 1.33789 1.40589 1.43792 1.46404 1.47533 1.48144 1.48563 1.49321 1.51037 1.52283 1.53954 1.64143 1.68356 1.80037 1.80492 1.81660 1.83832 1.84242 1.85258 1.87637 1.91636 1.92532 1.94000 1.98661 2.01222 2.05970 2.08664 2.09653 2.09830 2.13169 2.13633 2.15997 2.18131 2.19251 2.21541 2.22528 2.25555 2.31268 2.33212 2.34359 2.35623 2.39095 2.39867 2.40638 2.41769 2.44124 2.48660 2.52126 2.59800 2.63258 2.66217 2.70237 2.78598 2.83042 2.83559 2.84569 2.86344 2.90500 2.99236 3.11558 3.45292 3.77860 3.79703 4.12172 4.14063 4.18162 4.26449 4.27038 4.35354 4.39180 4.49972 4.76019 -2.5163 7.7343 2.2665 8.4432 -77.0860 -85.3326 -71.7354 2.0671 -2.0792 -7.8944 0.9653 -7.2813 6.3160 2.0671 -2.0792 -7.8944 -9.7975 18.2028 -6.7757 -7.5305 19.9427 4.0960 -3.7301 -4.8653 11.4569 1.3941 -697.1183 -2690.7032 -201.7050 9.4396 -14.1650 20.3748 -51.9380 -1.5074 11.4508 -613.2652 -154.8418 -490.4331 -20.8510 -27.8734 2.0888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6265,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6916;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0199,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; 0.000000 1.359265 0.000000 2.094354 1.126414 0.000000 2.069345 1.122658 1.755646 0.000000 2.462433 1.540940 2.124549 2.130110 0.000000 3.747619 2.569644 2.821958 2.713140 1.402689 0.000000 2.857631 2.553006 3.202037 3.308584 1.396927 2.397943 0.000000 4.895832 3.856813 4.125499 4.058039 2.437649 1.394415 2.779448 0.000000 4.091709 2.765921 2.789553 2.572804 2.157075 1.090427 3.388365 2.151397 0.000000 4.254377 3.846622 4.394371 4.480387 2.432916 2.772391 1.398884 2.400027 3.862766 0.000000 2.471777 2.712220 3.413912 3.591621 2.131375 3.374301 1.085384 3.864586 4.274600 2.170204 0.000000 5.126663 4.385748 4.793165 4.807661 2.844842 2.435691 2.439587 1.404785 3.417493 1.400030 3.426829 0.000000 5.857897 4.722740 4.881662 4.770499 3.419229 2.153780 3.868624 1.089244 2.471216 3.390038 4.953727 2.158005 0.000000 4.880818 4.708354 5.284075 5.405978 3.413590 3.861728 2.155865 3.389920 4.952119 1.089374 2.499578 2.152171 4.293858 0.000000 6.606387 5.897902 6.270537 6.293286 4.357040 3.822824 3.831707 2.537285 4.687875 2.541600 4.710120 1.512348 2.735050 2.741525 0.000000 6.904120 6.386296 6.864138 6.845111 4.871714 4.591994 4.065222 3.430700 5.542423 2.675597 4.765609 2.168115 3.767421 2.438028 1.095417 0.000000 7.127596 6.369436 6.569325 6.844237 4.857367 4.263042 4.386180 2.987845 5.056834 3.151678 5.245578 2.170434 3.030200 3.311225 1.098717 1.767018 0.000000 7.194618 6.389985 6.790963 6.611107 4.872337 4.113147 4.549037 2.755114 4.821593 3.365532 5.488120 2.169608 2.591796 3.661420 1.096573 1.772838 1.763234 0.000000 2.531683 3.315582 3.443115 4.368058 3.726722 5.024128 3.368476 5.824983 5.623326 4.473708 2.571551 5.617485 6.855141 4.698837 6.891186 7.004735 7.160319 7.763069 0.000000 1.479395 2.364269 2.663763 3.364990 3.007806 4.354517 2.912806 5.308088 4.875747 4.205925 2.211627 5.272479 6.330884 4.616653 6.658612 6.854176 7.034483 7.428042 1.052796 0.000000 3.253982 3.534884 3.268835 4.635491 3.754280 4.810874 3.555805 5.536961 5.352916 4.485905 3.106111 5.419088 6.476814 4.803130 6.630111 6.875116 6.695689 7.536721 1.402939 1.983750 0.000000 3.322478 3.234194 2.982074 4.329684 3.048848 3.943017 2.839118 4.535412 4.563514 3.611915 2.690322 4.415189 5.450826 4.027375 5.602736 5.921184 5.629922 6.502974 2.098184 2.352937 1.105421 0.000000 4.289225 4.623342 4.343460 5.730141 4.710676 5.706835 4.320003 6.273306 6.302359 5.039974 3.822311 5.997196 7.191794 5.168770 7.052034 7.207705 7.006137 8.032038 2.052671 2.914387 1.101072 1.775731 0.000000 3.410496 3.559198 2.991840 4.559975 4.081752 5.023228 4.235415 5.909059 5.351391 5.253048 3.910722 6.030479 6.766507 5.713930 7.299710 7.667409 7.324452 8.141308 2.104098 2.400243 1.108125 1.775954 1.772801 0.000000 1.8395509 0.5846572 0.4990972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 -9.89989555e-01 3.04291673e+00 8.91698465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 0.011541547 0.008989722 0.009441837 -0.029307152 -0.035341899 -0.048294649 0.000609668 0.002726217 0.018076938 0.014355795 0.007652378 0.005562353 0.010831398 -0.000020296 0.011621155 -0.001366955 0.002134247 -0.001059558 -0.003184114 0.001734022 0.001374087 -0.000050380 0.001921954 -0.002476675 0.003130247 -0.000155813 0.000048315 -0.002005093 -0.001916480 0.000731184 -0.000945484 -0.002132765 0.000370838 -0.000864929 0.004524872 -0.002074477 0.001066299 0.002912922 -0.001427027 -0.003048104 0.000621640 0.001061104 0.000480970 -0.001030874 0.000761021 -0.002583606 0.000209628 -0.001068168 -0.000798151 0.002219058 0.002086970 0.000904909 0.001777876 -0.001659796 -0.036268798 -0.014748525 0.000722877 0.026734505 0.010153325 0.013154090 0.004108280 0.029632979 -0.021084219 0.012592696 0.002356808 0.015360160 -0.016540491 -0.005190348 0.004242438 0.010606942 -0.019030647 -0.005470800 0.048294649 0.012272093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.331187893049 -501.331188651985 -0.000000758937 -501.331188660168 -0.000000008183 -501.331188660840 -0.000000000672 -501.331188660901 -0.000000000060 -501.331188660920 -0.000000000020 -501.331188661 6 4.966663368625e+02 -2.362863880020e+03 7.742245888054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175322878. IVT= 378395 IEndB= 378395 NGot= 2952790016 MDV= 2784298006 LenX= 2784298006 LenY= 2784261084 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT15670.100S 2024-03-13T17:43:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.804584 -0.051427 0.031872 0.031484 0.178796 -0.218073 -0.193849 -0.206647 0.110915 -0.204935 0.114616 0.159143 0.114269 0.114704 -0.532877 0.155588 0.157552 0.153444 -0.695759 0.392389 -0.192982 0.134109 0.132150 0.120102 -1.00000 -10.17223 -10.16982 -10.16807 -10.16683 -10.15991 -10.15773 -0.94264 -0.88171 -0.83101 -0.75177 -0.72021 -0.67464 -0.63217 -0.59862 -0.58034 -0.54074 -0.46980 -0.44956 -0.43925 -0.42745 -0.40646 -0.39919 -0.39187 -0.38710 -0.38119 -0.37719 -0.36627 -0.32954 -0.32597 -0.31647 -0.30752 -0.27623 -0.23135 -0.21442 -0.21168 -0.16496 -0.16069 0.01717 0.02364 0.11689 0.12279 0.13821 0.14558 0.15721 0.17387 0.18516 0.18748 0.19147 0.19667 0.20177 0.20944 0.23395 0.23938 0.24899 0.27211 0.29505 0.33631 0.34305 0.37039 0.37437 0.41677 0.49870 0.52997 0.53749 0.53804 0.55916 0.56032 0.57143 0.57971 0.58988 0.59622 0.61466 0.61761 0.63398 0.64017 0.67399 0.67650 0.71072 0.73115 0.73277 0.74293 0.76318 0.76510 0.78985 0.80047 0.83689 0.84522 0.86030 0.87033 0.88069 0.88756 0.89731 0.90927 0.91743 0.92402 0.93100 0.96104 0.97399 0.99169 1.00325 1.02376 1.04817 1.08560 1.09183 1.11951 1.14619 1.15775 1.17888 1.20789 1.22423 1.23022 1.27955 1.28668 1.30177 1.39098 1.41196 1.44568 1.46136 1.48049 1.49494 1.50721 1.52779 1.53819 1.54925 1.56278 1.70787 1.71629 1.75657 1.80379 1.81299 1.83581 1.84149 1.85433 1.86254 1.90149 1.92440 1.93802 1.94443 2.00960 2.03274 2.04982 2.09449 2.10547 2.13444 2.14003 2.15353 2.17147 2.17395 2.19009 2.22823 2.26723 2.29163 2.31079 2.33455 2.35649 2.35890 2.38906 2.42669 2.45324 2.46651 2.52524 2.53273 2.62287 2.64608 2.68216 2.69784 2.77915 2.81493 2.84569 2.88691 2.92262 2.94677 3.01444 3.12442 3.42782 3.89678 4.09474 4.11381 4.13744 4.16741 4.23500 4.26279 4.33568 4.37064 4.48725 4.73870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.764447 -0.024611 0.042770 0.049423 0.116500 -0.201872 -0.194830 -0.201740 0.112342 -0.211168 0.120969 0.161455 0.118494 0.116426 -0.533107 0.155155 0.159977 0.155997 -0.724872 0.425279 -0.188958 0.106459 0.110585 0.093773 -1.00000 -4.09606687e-01 4.47908748e+00 2.06886869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0411 11.3847 5.2585 12.5836 -73.6841 -102.5028 -77.6748 -0.9810 4.1449 -11.2589 10.9365 -17.8822 6.9458 -0.9810 4.1449 -11.2589 -2.5676 130.0486 37.3483 7.9383 25.9033 14.7190 -8.8624 17.9057 46.4101 -5.3642 -661.3161 -2542.3564 -328.3962 61.3723 68.9502 17.0901 -139.9283 68.1411 -82.3438 -529.6914 -169.3924 -461.5408 -37.1217 36.1686 39.8434 0 -501.3311887 5.101E-9 2.98E-6 8.1309849,-13.2949853,5.1640004,-0.7293446,3.0816178,-8.3707534 C01 [X(C9H13O2)] -0.4469652 4.2468371 1.8154594 0.000002455 0.000002093 0.000003897 0.000007418 0.000001694 0.000002614 0.000000893 0.000003377 0.000000345 -0.000001480 0.000001983 0.000002423 0.000000136 0.000001338 -0.000001936 -0.000001283 0.000001363 -0.000000428 0.000000273 0.000000685 0.000002251 -0.000002900 0.000001181 -0.000000483 -0.000001302 0.000004167 0.000000328 -0.000002012 -0.000002505 -0.000001598 0.000002957 -0.000002711 -0.000000829 -0.000001384 -0.000000583 -0.000001511 -0.000004732 0.000001861 -0.000001568 -0.000001140 -0.000003528 -0.000000854 -0.000005301 -0.000000296 -0.000002123 -0.000004438 -0.000003263 -0.000002545 -0.000005440 -0.000001124 -0.000003587 -0.000006887 -0.000001947 -0.000002536 0.000002283 -0.000006200 0.000005732 0.000007386 0.000003264 -0.000001698 0.000006174 0.000002195 -0.000000676 0.000002243 -0.000002862 0.000001062 0.000003744 -0.000001357 0.000002565 0.000002336 0.000001176 0.000001155 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6265,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2041;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0397,.794;-2.2674,1.2215,-.6916;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0199,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; Gaussian 09 GINC-KIMIK2086 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6265,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6916;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0199,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-9835.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3593 1.4794 1.1264 1.1227 1.5409 1.4027 1.3969 1.3944 1.0904 1.3989 1.0854 1.4048 1.0892 1.4 1.0894 1.5123 1.0954 1.0987 1.0966 1.0528 1.4029 1.1054 1.1011 1.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 112.7235 114.5008 112.6278 116.0777 102.6327 104.5208 105.1205 121.536 120.6066 117.8572 121.2642 119.2861 119.4484 120.9638 117.779 121.2394 120.9489 119.7621 119.2882 121.2947 119.5719 119.1332 117.67 120.8236 121.4975 111.4862 111.4707 111.5356 107.2856 107.9539 106.8715 106.8981 177.6714 113.0052 109.5309 113.3239 107.1769 106.7028 106.7316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 19 2 2 2 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 21 3 4 5 19 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 24 55.938 172.7042 -66.0551 136.5342 -170.1004 10.0412 62.764 -117.0944 -44.9341 135.2074 -179.7555 0.6639 0.1067 -179.4739 179.5073 1.0226 -0.3562 -178.841 0.135 -179.545 179.715 0.0349 0.3729 -179.8024 178.805 -1.3704 -0.1261 178.8053 179.5555 -1.5131 -0.1239 -179.0477 -179.9494 1.1269 162.1403 -77.9945 41.3783 -18.9696 100.8956 -139.7316 -155.2228 57.6305 177.0394 -63.9093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. 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. 0.00005 0.00008 0.00139 0.00212 0.00767 0.01615 0.01622 0.01792 0.01907 0.02064 0.02102 0.02449 0.02588 0.02660 0.02710 0.04636 0.05644 0.05929 0.06101 0.06541 0.06790 0.09086 0.09436 0.09508 0.11441 0.11531 0.11673 0.12181 0.12448 0.13065 0.13289 0.14553 0.14825 0.14938 0.17333 0.18239 0.18882 0.19006 0.19121 0.19325 0.19711 0.20675 0.24066 0.25542 0.26707 0.29566 0.30169 0.30705 0.31293 0.31821 0.32508 0.33002 0.33712 0.34333 0.34637 0.34915 0.35355 0.35506 0.38117 0.40818 0.41254 0.41911 0.46559 0.46776 0.47043 0.50440 Angle between quadratic step and forces= 78.46 degrees. 1 2 0.00016055 0.00000001 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.56864 2.79565 2.12861 2.12152 2.91196 2.65070 2.63981 2.63506 2.06061 2.64351 2.05108 2.65466 2.05837 2.64567 2.05862 2.85792 2.07004 2.07627 2.07222 1.98950 2.65117 2.08894 2.08073 2.09405 1.96740 1.99842 1.96573 2.02594 1.79128 1.82423 1.83470 2.12120 2.10498 2.05700 2.11646 2.08194 2.08477 2.11122 2.05563 2.11603 2.11096 2.09024 2.08197 2.11699 2.08692 2.07927 2.05373 2.10877 2.12053 1.94580 1.94553 1.94666 1.87249 1.88415 1.86526 1.86572 3.10095 1.97231 1.91167 1.97788 1.87059 1.86232 1.86282 0.97630 3.01426 -1.15288 2.38297 -2.96881 0.17525 1.09544 -2.04368 -0.78425 2.35982 -3.13732 0.01159 0.00186 -3.13241 3.13299 0.01785 -0.00622 -3.12136 0.00236 -3.13365 3.13662 0.00061 0.00651 -3.13814 3.12074 -0.02392 -0.00220 3.12074 3.13383 -0.02641 -0.00216 -3.12497 -3.14071 0.01967 2.82988 -1.36126 0.72219 -0.33108 1.76096 -2.43878 -2.70915 1.00584 3.08992 -1.11543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 -0.00023 -0.00038 -0.00038 -0.00039 0.00001 -0.00013 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00023 -0.00021 -0.00021 0.00037 0.00017 0.00021 0.00020 0.00023 0.00016 0.00020 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00007 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 -0.00023 -0.00038 -0.00038 -0.00039 2.56865 2.79552 2.12860 2.12150 2.91195 2.65069 2.63981 2.63507 2.06061 2.64350 2.05108 2.65466 2.05837 2.64568 2.05862 2.85793 2.07004 2.07627 2.07222 1.98955 2.65116 2.08893 2.08073 2.09405 1.96741 1.99841 1.96572 2.02591 1.79130 1.82424 1.83472 2.12122 2.10496 2.05700 2.11646 2.08194 2.08476 2.11122 2.05562 2.11604 2.11096 2.09024 2.08197 2.11699 2.08693 2.07927 2.05373 2.10878 2.12052 1.94580 1.94553 1.94666 1.87248 1.88415 1.86526 1.86572 3.10097 1.97232 1.91169 1.97788 1.87058 1.86232 1.86280 0.97607 3.01405 -1.15309 2.38334 -2.96864 0.17546 1.09564 -2.04345 -0.78408 2.36002 -3.13729 0.01163 0.00186 -3.13241 3.13296 0.01778 -0.00621 -3.12140 0.00236 -3.13364 3.13661 0.00061 0.00651 -3.13814 3.12077 -0.02388 -0.00220 3.12074 3.13383 -0.02641 -0.00216 -3.12497 -3.14071 0.01966 2.82969 -1.36146 0.72200 -0.33127 1.76076 -2.43897 -2.70938 1.00547 3.08954 -1.11581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000738 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.178969e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3593 1.4794 1.1264 1.1227 1.5409 1.4027 1.3969 1.3944 1.0904 1.3989 1.0854 1.4048 1.0892 1.4 1.0894 1.5123 1.0954 1.0987 1.0966 1.0528 1.4029 1.1054 1.1011 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 112.7235 114.5008 112.6278 116.0777 102.6327 104.5208 105.1205 121.536 120.6066 117.8572 121.2642 119.2861 119.4484 120.9638 117.779 121.2394 120.9489 119.7621 119.2882 121.2947 119.5719 119.1332 117.67 120.8236 121.4975 111.4862 111.4707 111.5356 107.2856 107.9539 106.8715 106.8981 177.6714 113.0052 109.5309 113.3239 107.1769 106.7028 106.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 2 2 2 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 3 4 5 19 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 55.938 172.7042 -66.0551 136.5342 -170.1004 10.0412 62.764 -117.0944 -44.9341 135.2074 -179.7555 0.6639 0.1067 -179.4739 179.5073 1.0226 -0.3562 -178.841 0.135 -179.545 179.715 0.0349 0.3729 -179.8024 178.805 -1.3704 -0.1261 178.8053 179.5555 -1.5131 -0.1239 -179.0477 -179.9494 1.1269 162.1403 -77.9945 41.3783 -18.9696 100.8956 -139.7316 -155.2228 57.6305 177.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0191774740 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.359265 0.000000 2.094354 1.126414 0.000000 2.069345 1.122658 1.755646 0.000000 2.462433 1.540940 2.124549 2.130110 0.000000 3.747619 2.569644 2.821958 2.713140 1.402689 0.000000 2.857631 2.553006 3.202037 3.308584 1.396927 2.397943 0.000000 4.895832 3.856813 4.125499 4.058039 2.437649 1.394415 2.779448 0.000000 4.091709 2.765921 2.789553 2.572804 2.157075 1.090427 3.388365 2.151397 0.000000 4.254377 3.846622 4.394371 4.480387 2.432916 2.772391 1.398884 2.400027 3.862766 0.000000 2.471777 2.712220 3.413912 3.591621 2.131375 3.374301 1.085384 3.864586 4.274600 2.170204 0.000000 5.126663 4.385748 4.793165 4.807661 2.844842 2.435691 2.439587 1.404785 3.417493 1.400030 3.426829 0.000000 5.857897 4.722740 4.881662 4.770499 3.419229 2.153780 3.868624 1.089244 2.471216 3.390038 4.953727 2.158005 0.000000 4.880818 4.708354 5.284075 5.405978 3.413590 3.861728 2.155865 3.389920 4.952119 1.089374 2.499578 2.152171 4.293858 0.000000 6.606387 5.897902 6.270537 6.293286 4.357040 3.822824 3.831707 2.537285 4.687875 2.541600 4.710120 1.512348 2.735050 2.741525 0.000000 6.904120 6.386296 6.864138 6.845111 4.871714 4.591994 4.065222 3.430700 5.542423 2.675597 4.765609 2.168115 3.767421 2.438028 1.095417 0.000000 7.127596 6.369436 6.569325 6.844237 4.857367 4.263042 4.386180 2.987845 5.056834 3.151678 5.245578 2.170434 3.030200 3.311225 1.098717 1.767018 0.000000 7.194618 6.389985 6.790963 6.611107 4.872337 4.113147 4.549037 2.755114 4.821593 3.365532 5.488120 2.169608 2.591796 3.661420 1.096573 1.772838 1.763234 0.000000 2.531683 3.315582 3.443115 4.368058 3.726722 5.024128 3.368476 5.824983 5.623326 4.473708 2.571551 5.617485 6.855141 4.698837 6.891186 7.004735 7.160319 7.763069 0.000000 1.479395 2.364269 2.663763 3.364990 3.007806 4.354517 2.912806 5.308088 4.875747 4.205925 2.211627 5.272479 6.330884 4.616653 6.658612 6.854176 7.034483 7.428042 1.052796 0.000000 3.253982 3.534884 3.268835 4.635491 3.754280 4.810874 3.555805 5.536961 5.352916 4.485905 3.106111 5.419088 6.476814 4.803130 6.630111 6.875116 6.695689 7.536721 1.402939 1.983750 0.000000 3.322478 3.234194 2.982074 4.329684 3.048848 3.943017 2.839118 4.535412 4.563514 3.611915 2.690322 4.415189 5.450826 4.027375 5.602736 5.921184 5.629922 6.502974 2.098184 2.352937 1.105421 0.000000 4.289225 4.623342 4.343460 5.730141 4.710676 5.706835 4.320003 6.273306 6.302359 5.039974 3.822311 5.997196 7.191794 5.168770 7.052034 7.207705 7.006137 8.032038 2.052671 2.914387 1.101072 1.775731 0.000000 3.410496 3.559198 2.991840 4.559975 4.081752 5.023228 4.235415 5.909059 5.351391 5.253048 3.910722 6.030479 6.766507 5.713930 7.299710 7.667409 7.324452 8.141308 2.104098 2.400243 1.108125 1.775954 1.772801 0.000000 1.8395509 0.5846572 0.4990972 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -501.331188660897 -501.331188661 1 4.966663366240e+02 -2.362863875584e+03 7.742245846072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175322878. IVT= 378395 IEndB= 378395 NGot= 2952790016 MDV= 2784298006 LenX= 2784298006 LenY= 2784261084 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. MDV= 2952789581 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=177086816. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.34D-15 1.33D-09 XBig12= 1.24D+02 4.01D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.34D-15 1.33D-09 XBig12= 1.77D+01 6.32D-01. 72 vectors produced by pass 2 Test12= 8.34D-15 1.33D-09 XBig12= 1.42D-01 4.96D-02. 72 vectors produced by pass 3 Test12= 8.34D-15 1.33D-09 XBig12= 4.78D-04 2.63D-03. 72 vectors produced by pass 4 Test12= 8.34D-15 1.33D-09 XBig12= 5.75D-07 7.37D-05. 49 vectors produced by pass 5 Test12= 8.34D-15 1.33D-09 XBig12= 4.19D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 8.34D-15 1.33D-09 XBig12= 2.84D-13 5.27D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 1.33D-09 XBig12= 2.72D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 413 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.659 -10.961 161.092 7.634 20.588 88.681 180.331 -7.708 180.160 14.679 29.486 106.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249S 2024-03-13T17:46:07.000 -10.17223 -10.16982 -10.16807 -10.16683 -10.15991 -10.15773 -0.94264 -0.88171 -0.83101 -0.75177 -0.72021 -0.67464 -0.63217 -0.59862 -0.58034 -0.54074 -0.46980 -0.44956 -0.43925 -0.42745 -0.40646 -0.39919 -0.39187 -0.38710 -0.38119 -0.37719 -0.36627 -0.32954 -0.32597 -0.31647 -0.30752 -0.27623 -0.23135 -0.21442 -0.21168 -0.16496 -0.16069 0.01717 0.02364 0.11689 0.12279 0.13821 0.14558 0.15721 0.17387 0.18516 0.18748 0.19147 0.19667 0.20177 0.20944 0.23395 0.23938 0.24899 0.27211 0.29505 0.33631 0.34305 0.37039 0.37437 0.41677 0.49870 0.52997 0.53749 0.53804 0.55916 0.56032 0.57143 0.57971 0.58988 0.59622 0.61466 0.61761 0.63398 0.64017 0.67399 0.67650 0.71072 0.73115 0.73277 0.74293 0.76318 0.76510 0.78985 0.80047 0.83689 0.84522 0.86030 0.87033 0.88069 0.88756 0.89731 0.90927 0.91743 0.92402 0.93100 0.96104 0.97399 0.99169 1.00325 1.02376 1.04817 1.08560 1.09183 1.11951 1.14619 1.15775 1.17888 1.20789 1.22423 1.23022 1.27955 1.28668 1.30177 1.39098 1.41196 1.44568 1.46136 1.48049 1.49494 1.50721 1.52779 1.53819 1.54925 1.56278 1.70787 1.71629 1.75657 1.80379 1.81299 1.83581 1.84149 1.85433 1.86254 1.90149 1.92440 1.93802 1.94443 2.00960 2.03274 2.04982 2.09449 2.10547 2.13444 2.14003 2.15353 2.17147 2.17395 2.19009 2.22823 2.26723 2.29163 2.31079 2.33455 2.35649 2.35890 2.38906 2.42669 2.45324 2.46651 2.52524 2.53273 2.62287 2.64608 2.68216 2.69784 2.77915 2.81493 2.84569 2.88691 2.92262 2.94677 3.01444 3.12442 3.42782 3.89678 4.09474 4.11381 4.13744 4.16741 4.23500 4.26279 4.33568 4.37064 4.48725 4.73870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.764447 -0.024612 0.042770 0.049423 0.116500 -0.201873 -0.194830 -0.201740 0.112342 -0.211167 0.120969 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