Gaussian 16 GINC-BORG012 MSIDRO Title ES64L-G16RevB.01 4-Aug-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 30 30 C1[X(C3H2F6O)] C1[X(C3H2F6O)] RB3LYP Gen FOpt #p optfreq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 166.02191919999996 0 1 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2681,-.1572,-.0329;-.0024,.5588,-.5101;-2.3574,.4747,-.5678;-1.4071,-.1073,1.2993;-1.2993,-1.4253,-.4329;-1.2808,-.1361,-.0396;2.3435,.5723,-.4079;-.0442,1.8641,.0016;1.3888,-1.3821,-.5779;1.3119,-.2891,1.3046;-.0001,.5129,-1.6064;.6199,2.3935,-.467; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68333/Gau-695794.inp" -scrdir="/tmp/jobs/msidro/68333/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(S 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 12 12 19 19 19 12 19 16 19 19 1 1 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 15.9949146 18.9984032 18.9984032 1.0078250 1.0078250 0 0 1 1 1 0 1 0 1 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 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 4 5 8 2 7 9 10 6 8 11 6 6 6 12 1.5345 1.3525 1.3461 1.3447 1.5293 1.4026 1.0972 1.3458 1.3451 1.348 0.9699 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 2 2 2 7 7 9 1 1 1 6 6 8 2 2 2 3 3 4 2 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 7 9 10 9 10 10 6 8 11 8 11 11 3 4 5 4 5 5 12 108.6849 111.898 112.4609 107.8924 107.628 108.0934 112.6062 110.2116 106.8284 106.5998 106.8676 113.7961 109.9824 112.029 110.8699 107.8058 107.976 108.0356 108.1338 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 7 7 7 9 9 9 10 10 10 1 1 1 8 8 8 11 11 11 1 6 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 8 11 6 8 11 6 8 11 3 4 5 3 4 5 3 4 5 12 12 12 -175.6093 -56.7236 67.3701 65.3467 -175.7676 -51.6739 -56.5485 62.3372 -173.5691 -175.4429 64.6806 -56.097 63.5833 -56.2932 -177.0708 -58.4456 -178.3221 60.9003 72.4132 -165.0947 -47.5546 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 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. One-electron integral symmetry used in STVInt NBasis= 150 RedAO= T EigKep= 3.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Berny optimization. local minimum Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00519 0.00744 0.04837 0.05474 0.07134 0.08225 0.08659 0.08744 0.09199 0.15702 0.16463 0.20751 0.24806 0.24999 0.25000 0.25000 0.26112 0.28879 0.29607 0.33919 0.40735 0.43740 0.53738 0.54309 0.55407 0.55860 0.55991 0.56105 0.57614 -1.76212735e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.89919 2.55539 2.54314 2.54056 2.88944 2.64892 2.07382 2.54270 2.54130 2.54678 1.83231 1.89631 1.95236 1.96335 1.88351 1.87845 1.88688 1.96386 1.92331 1.86475 1.85985 1.86585 1.98762 1.91895 1.95522 1.93525 1.88175 1.88479 1.88562 1.88919 -3.06535 -0.99238 1.17531 1.14036 -3.06985 -0.90216 -0.98743 1.08554 -3.02995 -3.06249 1.12866 -0.97946 1.11095 -0.98109 -3.08921 -1.02062 -3.11265 1.06241 1.26092 -2.88674 -0.83406 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00031 -0.00002 -0.00014 -0.00022 0.00034 -0.00055 0.00006 -0.00006 -0.00018 -0.00014 -0.00016 -0.00002 0.00014 0.00026 -0.00009 -0.00025 -0.00007 0.00030 0.00013 -0.00030 -0.00007 -0.00005 0.00001 -0.00005 0.00009 0.00034 -0.00013 -0.00016 -0.00012 0.00066 0.00048 0.00067 0.00056 0.00052 0.00071 0.00060 0.00031 0.00050 0.00040 -0.00030 -0.00017 -0.00032 -0.00059 -0.00045 -0.00060 -0.00054 -0.00040 -0.00055 -0.00218 -0.00179 -0.00189 -0.00021 0.00013 0.00014 0.00019 -0.00024 0.00030 -0.00002 0.00012 0.00017 0.00012 0.00017 -0.00007 -0.00015 -0.00032 0.00014 0.00032 0.00013 -0.00040 0.00012 0.00013 0.00009 -0.00002 0.00006 0.00002 -0.00019 -0.00038 0.00022 0.00020 0.00017 -0.00057 -0.00001 -0.00008 0.00016 -0.00004 -0.00010 0.00013 0.00014 0.00007 0.00030 0.00004 -0.00012 0.00006 0.00008 -0.00008 0.00010 -0.00003 -0.00019 -0.00001 0.00003 -0.00033 -0.00026 0.00010 0.00011 0.00000 -0.00004 0.00010 -0.00025 0.00004 0.00006 -0.00001 -0.00002 0.00001 -0.00009 -0.00002 -0.00006 0.00005 0.00006 0.00007 -0.00011 0.00024 -0.00017 0.00002 -0.00007 0.00007 -0.00003 -0.00010 -0.00005 0.00009 0.00004 0.00005 0.00009 0.00047 0.00059 0.00072 0.00048 0.00061 0.00073 0.00045 0.00057 0.00070 -0.00026 -0.00029 -0.00026 -0.00051 -0.00054 -0.00051 -0.00057 -0.00059 -0.00056 -0.00214 -0.00212 -0.00215 2.89929 2.55550 2.54314 2.54052 2.88953 2.64867 2.07386 2.54276 2.54129 2.54676 1.83232 1.89622 1.95235 1.96329 1.88355 1.87852 1.88695 1.96376 1.92355 1.86458 1.85987 1.86578 1.98769 1.91892 1.95512 1.93520 1.88184 1.88483 1.88567 1.88928 -3.06488 -0.99179 1.17603 1.14084 -3.06925 -0.90143 -0.98698 1.08611 -3.02926 -3.06275 1.12838 -0.97971 1.11043 -0.98163 -3.08972 -1.02119 -3.11325 1.06185 1.25878 -2.88886 -0.83621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000017 0.001723 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.735013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 4 5 8 2 7 9 10 6 8 11 6 6 6 12 1.5342 1.3523 1.3458 1.3444 1.529 1.4017 1.0974 1.3455 1.3448 1.3477 0.9696 -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 2 2 2 7 7 9 1 1 1 6 6 8 2 2 2 3 3 4 2 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 7 9 10 9 10 10 6 8 11 8 11 11 3 4 5 4 5 5 12 108.6506 111.862 112.4915 107.917 107.6275 108.1104 112.5211 110.1973 106.8421 106.5614 106.9054 113.882 109.9478 112.026 110.8815 107.8165 107.9903 108.0379 108.2429 -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 7 7 7 9 9 9 10 10 10 1 1 1 8 8 8 11 11 11 1 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 6 8 11 6 8 11 6 8 11 3 4 5 3 4 5 3 4 5 12 12 -175.6317 -56.8594 67.3401 65.338 -175.8897 -51.6902 -56.5754 62.197 -173.6035 -175.4676 64.6677 -56.1188 63.6525 -56.2123 -176.9988 -58.4771 -178.3418 60.8717 72.2456 -165.3982 -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 (5D, 7F) 1 2 6 11 12 8 3 4 5 7 9 10 6-31g(d,p) 0.10000e-02 0.10000e-05 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 12 12 12 1.00e+00 60 F Grimme-D3 -0.0101075794 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2681,-.1572,-.0329;-.0023,.5588,-.5101;-2.3574,.4747,-.5678;-1.4072,-.1073,1.2993;-1.2993,-1.4253,-.4329;-1.2808,-.1361,-.0396;2.3435,.5722,-.4079;-.0442,1.8641,.0016;1.3889,-1.3821,-.5779;1.3119,-.2891,1.3046;-.0001,.5129,-1.6064;.6199,2.3935,-.467; 0.000000 1.534477 0.000000 3.718859 2.357253 0.000000 2.989047 2.385646 2.174315 0.000000 2.891274 2.371645 2.178991 2.179268 0.000000 2.549028 1.529316 1.345797 1.345122 1.347993 0.000000 1.352462 2.348082 4.704593 4.176559 4.154552 3.711172 0.000000 2.410240 1.402650 2.757817 2.725517 3.547447 2.351994 2.745448 0.000000 1.346096 2.388998 4.181196 3.600934 2.692362 2.994901 2.181693 3.595490 0.000000 1.344731 2.395751 4.189626 2.725120 3.335867 2.924436 2.176921 2.858904 2.178213 0.000000 2.129176 1.097227 2.576280 3.287508 2.611851 2.125204 2.632879 2.100779 2.564788 3.292213 0.000000 2.667374 1.937803 3.543459 3.671903 4.274058 3.192844 2.508208 0.969941 3.854725 3.288454 2.284542 0.000000 C3H2F6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2681,-.1572,-.0329;-.0023,.5588,-.5101;-2.3574,.4747,-.5678;-1.4072,-.1073,1.2993;-1.2993,-1.4253,-.4329;-1.2808,-.1361,-.0396;2.3435,.5722,-.4079;-.0442,1.8641,.0016;1.3889,-1.3821,-.5779;1.3119,-.2891,1.3046;-.0001,.5129,-1.6064;.6199,2.3935,-.467; 2.0844209 1.0577189 0.9335139 -24.73300 -24.73287 -24.73260 -24.73129 -24.73020 -24.73004 -19.17542 -10.44263 -10.44060 -10.27937 -1.31799 -1.31234 -1.23076 -1.22856 -1.22644 -1.22516 -1.05966 -0.80421 -0.71461 -0.66483 -0.61042 -0.60481 -0.60087 -0.59006 -0.57745 -0.54047 -0.52247 -0.47410 -0.47072 -0.46632 -0.46324 -0.43949 -0.43596 -0.42612 -0.42298 -0.41319 -0.41170 -0.40738 -0.40535 -0.36273 -0.30766 0.05942 0.09652 0.13725 0.14767 0.16980 0.17352 0.20062 0.20590 0.25527 0.28046 0.30052 0.45475 0.46877 0.49234 0.51168 0.52416 0.57420 0.58843 0.66275 0.67674 0.71585 0.77189 0.84720 0.93036 0.97505 0.98870 1.05139 1.05891 1.09614 1.12572 1.13173 1.14382 1.16495 1.19174 1.21467 1.24106 1.27798 1.29428 1.30777 1.31223 1.32426 1.35102 1.35809 1.36197 1.36491 1.37661 1.39005 1.41994 1.44411 1.48169 1.51419 1.52673 1.60631 1.65655 1.66803 1.67264 1.69887 1.71775 1.77453 1.80513 1.81653 1.82728 1.83246 1.83453 1.84416 1.84913 1.87017 1.95469 1.97581 1.98122 1.98502 1.98848 2.02477 2.04159 2.04785 2.05112 2.09864 2.11977 2.14262 2.16843 2.18579 2.20026 2.27047 2.28873 2.31956 2.33769 2.41147 2.44964 2.45570 2.49622 2.61777 2.66162 2.66492 2.69630 2.74883 2.80570 2.82380 2.84999 2.87520 2.97753 2.98369 3.02431 3.05208 3.07655 3.10425 3.12820 3.17496 3.41833 3.47348 1-A. 1.2003 1.5967 -2.5555 3.2436 -55.2646 -49.7838 -50.3677 3.2662 -0.6770 -3.2917 -3.4592 2.0216 1.4377 3.2662 -0.6770 -3.2917 0.5816 5.1772 -1.4143 8.1728 -2.2280 2.6317 0.5680 -0.4431 -3.4545 -1.7407 -679.8429 -268.1686 -169.9979 1.7436 -0.6996 21.0535 -12.8961 -0.3510 -0.2129 -159.1754 -142.5137 -77.2526 -0.2298 -3.9732 1.4819 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2672,-.157,-.033;-.0025,.5591,-.5114;-2.3566,.474,-.5679;-1.4056,-.1066,1.2988;-1.2981,-1.4254,-.4322;-1.28,-.1363,-.0398;2.3424,.5718,-.409;-.0449,1.8631,.0011;1.3867,-1.3821,-.5771;1.3112,-.2875,1.3043;.0001,.5125,-1.6078;.621,2.3935,-.4632; 0.000000 1.534187 0.000000 3.717009 2.356307 0.000000 2.986684 2.385096 2.173994 0.000000 2.889441 2.371329 2.178742 2.178800 0.000000 2.547282 1.529025 1.345539 1.344798 1.347699 0.000000 1.352257 2.347176 4.702703 4.174260 4.152442 3.709376 0.000000 2.409065 1.401747 2.756329 2.723140 3.545822 2.350464 2.744942 0.000000 1.345773 2.387988 4.178247 3.597633 2.689062 2.992021 2.181606 3.593768 0.000000 1.344406 2.395666 4.187830 2.722842 3.334449 2.922963 2.176486 2.857004 2.177923 0.000000 2.129244 1.097418 2.576174 3.287496 2.612060 2.125589 2.631968 2.101142 2.564103 3.292315 0.000000 2.666009 1.938041 3.544158 3.669057 4.274093 3.192563 2.506939 0.969615 3.854138 3.284511 2.287774 0.000000 C3H2F6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2673,-.1573,-.0329;-.0023,.559,-.5112;-2.3564,.4745,-.5678;-1.4055,-.1064,1.299;-1.2983,-1.4252,-.432;-1.2799,-.136,-.0396;2.3426,.5713,-.4088;-.0444,1.8631,.0013;1.3866,-1.3824,-.5769;1.3113,-.2878,1.3045;.0003,.5124,-1.6076;.6216,2.3933,-.463; 2.0855152 1.0589143 0.9345454 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= 160 160 160 160 160 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 150 RedAO= T EigKep= 3.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 160 160 160 160 160 MxSgAt= 12 MxSgA2= 12. 1 4.72218117e-01 6.28197566e-01 -1.00542627e+00 1 2 3 4 5 6 7 8 9 10 11 12 6 6 9 9 9 6 9 8 9 9 1 1 0.000038771 -0.000186386 0.000278510 -0.000064391 0.000449179 -0.000070468 0.000311320 -0.000034244 0.000053243 0.000067622 0.000024553 -0.000260716 0.000067013 0.000250628 0.000061920 -0.000007294 -0.000123785 0.000210185 -0.000279059 -0.000063750 0.000042957 0.000239423 -0.000475647 -0.000278705 -0.000185587 0.000269757 0.000066640 -0.000036353 0.000036250 -0.000203841 0.000009787 -0.000072824 -0.000120346 -0.000161252 -0.000073732 0.000220623 0.000475647 0.000192232 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -789.799856703873 -789.799858098483 -0.000001394610 -789.799858104218 -0.000000005734 -789.799858114875 -0.000000010658 -789.799858115203 -0.000000000328 -789.799858115214 -0.000000000011 -789.799858115 6 7.857055480537e+02 -3.197794263438e+03 9.607548413667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17115677695 LenY= 17115651654 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT452.100S Mon Aug 4 18:15:15 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C F F F C F O F F H H 0.896884 -0.051694 -0.292280 -0.288712 -0.292903 0.910686 -0.300079 -0.543961 -0.288282 -0.287818 0.181532 0.356627 -0.00000 -24.73295 -24.73286 -24.73257 -24.73132 -24.73012 -24.73003 -19.17534 -10.44246 -10.44044 -10.27921 -1.31815 -1.31246 -1.23087 -1.22864 -1.22650 -1.22523 -1.05993 -0.80424 -0.71458 -0.66488 -0.61057 -0.60489 -0.60095 -0.59013 -0.57746 -0.54071 -0.52248 -0.47417 -0.47077 -0.46634 -0.46324 -0.43953 -0.43598 -0.42611 -0.42297 -0.41323 -0.41173 -0.40735 -0.40534 -0.36252 -0.30761 0.05975 0.09683 0.13748 0.14785 0.17001 0.17393 0.20089 0.20623 0.25556 0.28066 0.30123 0.45478 0.46875 0.49252 0.51196 0.52427 0.57421 0.58828 0.66293 0.67663 0.71621 0.77189 0.84720 0.93036 0.97514 0.98867 1.05127 1.05881 1.09600 1.12560 1.13178 1.14373 1.16485 1.19189 1.21467 1.24084 1.27872 1.29411 1.30778 1.31249 1.32469 1.35113 1.35823 1.36196 1.36491 1.37672 1.39014 1.42040 1.44467 1.48195 1.51423 1.52665 1.60639 1.65663 1.66822 1.67306 1.69910 1.71822 1.77499 1.80534 1.81653 1.82762 1.83269 1.83463 1.84432 1.84933 1.87071 1.95491 1.97586 1.98145 1.98527 1.98874 2.02529 2.04228 2.04810 2.05143 2.09913 2.11994 2.14316 2.16933 2.18650 2.20092 2.27057 2.28934 2.32007 2.33823 2.41225 2.44995 2.45611 2.49722 2.61815 2.66233 2.66535 2.69672 2.74940 2.80672 2.82455 2.85067 2.87597 2.97834 2.98377 3.02481 3.05283 3.07731 3.10435 3.12818 3.17572 3.41798 3.47432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C F F F C F O F F H H 0.896644 -0.051418 -0.292299 -0.288647 -0.292835 0.910595 -0.300118 -0.543887 -0.288210 -0.287690 0.181367 0.356498 -0.00000 4.74151439e-01 6.28587563e-01 -1.00209415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2052 1.5977 -2.5471 3.2392 -55.2513 -49.7706 -50.3703 3.2762 -0.6727 -3.2713 -3.4539 2.0268 1.4271 3.2762 -0.6727 -3.2713 0.5860 5.2094 -1.4005 8.2011 -2.2201 2.6422 0.5637 -0.4666 -3.3998 -1.7297 -678.9879 -267.9204 -169.9590 1.7536 -0.7097 21.1189 -12.7639 -0.3565 -0.1958 -158.9630 -142.3644 -77.2626 -0.2245 -3.9505 1.4714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -789.7998581 9.245E-9 2.336E-5 -2.5688654,1.5078437,1.0610218,2.4349242,-0.4996373,-2.4322003 C01[X(C3H2F6O1)] 0.4740231 0.6286843 -1.0020941 -0.000024831 -0.000045047 0.000013534 0.000032298 0.000030993 0.000014728 -0.000009637 0.000036710 -0.000026874 0.000004673 0.000020532 0.000017633 -0.000004767 0.000001135 -0.000022977 0.000015521 -0.000009145 0.000003141 0.000020106 0.000012931 -0.000006378 -0.000050772 -0.000009746 -0.000004445 -0.000009506 -0.000023734 -0.000014425 -0.000037110 -0.000001592 0.000032480 0.000000516 -0.000008341 -0.000007964 0.000063509 -0.000004696 0.000001545 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2672,-.157,-.033;-.0025,.5591,-.5114;-2.3566,.474,-.5679;-1.4056,-.1066,1.2988;-1.2981,-1.4254,-.4322;-1.28,-.1363,-.0398;2.3424,.5718,-.409;-.0449,1.8631,.0011;1.3867,-1.3821,-.5771;1.3112,-.2875,1.3043;.0001,.5125,-1.6078;.621,2.3935,-.4632; Gaussian 16 GINC-BORG012 MSIDRO Title ES64L-G16RevB.01 30 C1[X(C3H2F6O)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2672,-.157,-.033;-.0025,.5591,-.5114;-2.3566,.474,-.5679;-1.4056,-.1066,1.2988;-1.2981,-1.4254,-.4322;-1.28,-.1363,-.0398;2.3424,.5718,-.409;-.0449,1.8631,.0011;1.3867,-1.3821,-.5771;1.3112,-.2875,1.3043;.0001,.5125,-1.6078;.621,2.3935,-.4632; Title Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 19 19 19 12 19 16 19 19 1 1 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 15.9949146 18.9984032 18.9984032 1.0078250 1.0078250 0 0 1 1 1 0 1 0 1 1 1 1 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 5.6000000 6.7500000 6.7500000 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68333/Gau-695797.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 4 5 8 2 7 9 10 6 8 11 6 6 6 12 1.5342 1.3523 1.3458 1.3444 1.529 1.4017 1.0974 1.3455 1.3448 1.3477 0.9696 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 2 2 2 7 7 9 1 1 1 6 6 8 2 2 2 3 3 4 2 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 8 7 9 10 9 10 10 6 8 11 8 11 11 3 4 5 4 5 5 12 108.6506 111.862 112.4915 107.917 107.6275 108.1104 112.5211 110.1973 106.8421 106.5614 106.9054 113.882 109.9478 112.026 110.8815 107.8165 107.9903 108.0379 108.2429 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 7 7 7 9 9 9 10 10 10 1 1 1 8 8 8 11 11 11 1 6 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 8 11 6 8 11 6 8 11 3 4 5 3 4 5 3 4 5 12 12 12 -175.6317 -56.8594 67.3401 65.338 -175.8897 -51.6902 -56.5754 62.197 -173.6035 -175.4676 64.6677 -56.1188 63.6525 -56.2123 -176.9988 -58.4771 -178.3418 60.8717 72.2456 -165.3982 -47.788 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 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. 0.00195 0.00235 0.00566 0.04572 0.05812 0.06400 0.09235 0.10071 0.10646 0.10983 0.14853 0.16844 0.20185 0.22261 0.22810 0.23870 0.24663 0.26592 0.27838 0.33211 0.35358 0.36127 0.36656 0.36870 0.37032 0.40447 0.44105 0.51222 0.52353 0.53183 Angle between quadratic step and forces= 73.78 degrees. 1 2 3 0.00182107 0.00000868 0.00000000 0.00000897 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.89919 2.55539 2.54314 2.54056 2.88944 2.64892 2.07382 2.54270 2.54130 2.54678 1.83231 1.89631 1.95236 1.96335 1.88351 1.87845 1.88688 1.96386 1.92331 1.86475 1.85985 1.86585 1.98762 1.91895 1.95522 1.93525 1.88175 1.88479 1.88562 1.88919 -3.06535 -0.99238 1.17531 1.14036 -3.06985 -0.90216 -0.98743 1.08554 -3.02995 -3.06249 1.12866 -0.97946 1.11095 -0.98109 -3.08921 -1.02062 -3.11265 1.06241 1.26092 -2.88674 -0.83406 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 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 -0.00002 0.00023 -0.00008 -0.00000 -0.00003 -0.00009 0.00010 0.00005 0.00002 0.00002 0.00014 -0.00020 -0.00001 0.00007 0.00002 -0.00002 0.00014 -0.00025 0.00038 -0.00005 -0.00009 -0.00004 0.00003 0.00001 0.00003 -0.00017 0.00002 0.00004 0.00008 -0.00019 0.00110 0.00108 0.00131 0.00122 0.00120 0.00143 0.00099 0.00097 0.00120 -0.00053 -0.00057 -0.00058 -0.00079 -0.00084 -0.00085 -0.00075 -0.00080 -0.00081 -0.00906 -0.00920 -0.00929 -0.00002 0.00023 -0.00008 -0.00000 -0.00003 -0.00009 0.00010 0.00005 0.00002 0.00002 0.00014 -0.00020 -0.00001 0.00007 0.00002 -0.00002 0.00014 -0.00025 0.00038 -0.00005 -0.00009 -0.00004 0.00003 0.00001 0.00003 -0.00017 0.00002 0.00004 0.00008 -0.00019 0.00110 0.00108 0.00131 0.00122 0.00120 0.00143 0.00099 0.00097 0.00120 -0.00053 -0.00057 -0.00058 -0.00079 -0.00084 -0.00085 -0.00075 -0.00080 -0.00081 -0.00906 -0.00920 -0.00929 2.89917 2.55562 2.54307 2.54056 2.88941 2.64882 2.07392 2.54275 2.54132 2.54680 1.83245 1.89611 1.95235 1.96342 1.88353 1.87844 1.88703 1.96361 1.92369 1.86469 1.85976 1.86582 1.98764 1.91896 1.95526 1.93508 1.88177 1.88482 1.88570 1.88900 -3.06425 -0.99130 1.17662 1.14158 -3.06866 -0.90073 -0.98644 1.08651 -3.02875 -3.06301 1.12809 -0.98004 1.11016 -0.98193 -3.09006 -1.02137 -3.11345 1.06160 1.25187 -2.89594 -0.84334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000017 0.008075 0.001820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.838871e-07 Grimme-D3 -0.0101149417 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.534187 0.000000 3.717009 2.356307 0.000000 2.986684 2.385096 2.173994 0.000000 2.889441 2.371329 2.178742 2.178800 0.000000 2.547282 1.529025 1.345539 1.344798 1.347699 0.000000 1.352257 2.347176 4.702703 4.174260 4.152442 3.709376 0.000000 2.409065 1.401747 2.756329 2.723140 3.545822 2.350464 2.744942 0.000000 1.345773 2.387988 4.178247 3.597633 2.689062 2.992021 2.181606 3.593768 0.000000 1.344406 2.395666 4.187830 2.722842 3.334449 2.922963 2.176486 2.857004 2.177923 0.000000 2.129244 1.097418 2.576174 3.287496 2.612060 2.125589 2.631968 2.101142 2.564103 3.292315 0.000000 2.666009 1.938041 3.544158 3.669057 4.274093 3.192563 2.506939 0.969615 3.854138 3.284511 2.287774 0.000000 C3H2F6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 166.02191919999996 AuxInfo=1/0/N:2,1,6,7,9,10,3,4,5,8/E:(2,3)(4,5,6,7,8,9)/rA:12nCCFFFCFOFFHH/rB:s1;;;;s2s3s4s5;s1;s2;s1;s1;s2;s8;/rC:1.2673,-.1573,-.0329;-.0023,.559,-.5112;-2.3564,.4745,-.5678;-1.4055,-.1064,1.299;-1.2983,-1.4252,-.432;-1.2799,-.136,-.0396;2.3426,.5713,-.4088;-.0444,1.8631,.0013;1.3866,-1.3824,-.5769;1.3113,-.2878,1.3045;.0003,.5124,-1.6076;.6216,2.3933,-.463; 2.0855152 1.0589143 0.9345454 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. One-electron integral symmetry used in STVInt NBasis= 150 RedAO= T EigKep= 3.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 160 160 160 160 160 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -789.799858115213 -789.799858115 1 7.857055474095e+02 -3.197794258880e+03 9.607548374532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17115677695 LenY= 17115651654 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 3563 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=95671010. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.15D-14 2.56D-09 XBig12= 1.86D+01 1.03D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.15D-14 2.56D-09 XBig12= 2.90D+00 3.61D-01. 36 vectors produced by pass 2 Test12= 1.15D-14 2.56D-09 XBig12= 3.29D-02 2.78D-02. 36 vectors produced by pass 3 Test12= 1.15D-14 2.56D-09 XBig12= 2.08D-04 1.85D-03. 36 vectors produced by pass 4 Test12= 1.15D-14 2.56D-09 XBig12= 5.61D-07 9.74D-05. 32 vectors produced by pass 5 Test12= 1.15D-14 2.56D-09 XBig12= 6.55D-10 3.88D-06. 7 vectors produced by pass 6 Test12= 1.15D-14 2.56D-09 XBig12= 5.00D-13 9.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 219 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 42.348 1.244 44.373 -0.739 0.357 41.017 47.707 0.797 54.245 -1.301 1.937 51.349 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT533.800S Mon Aug 4 18:15:33 2025 -24.73295 -24.73286 -24.73257 -24.73132 -24.73012 -24.73003 -19.17534 -10.44246 -10.44044 -10.27921 -1.31815 -1.31246 -1.23087 -1.22864 -1.22650 -1.22523 -1.05993 -0.80424 -0.71458 -0.66488 -0.61057 -0.60489 -0.60095 -0.59013 -0.57746 -0.54071 -0.52248 -0.47417 -0.47077 -0.46634 -0.46324 -0.43953 -0.43598 -0.42611 -0.42297 -0.41323 -0.41173 -0.40735 -0.40534 -0.36252 -0.30761 0.05975 0.09683 0.13748 0.14785 0.17001 0.17393 0.20089 0.20623 0.25556 0.28066 0.30123 0.45478 0.46875 0.49252 0.51197 0.52427 0.57421 0.58828 0.66293 0.67663 0.71621 0.77189 0.84720 0.93036 0.97514 0.98867 1.05127 1.05881 1.09600 1.12560 1.13178 1.14373 1.16485 1.19189 1.21467 1.24084 1.27872 1.29411 1.30778 1.31249 1.32469 1.35113 1.35823 1.36196 1.36491 1.37672 1.39014 1.42040 1.44467 1.48195 1.51423 1.52665 1.60639 1.65663 1.66822 1.67306 1.69910 1.71822 1.77499 1.80534 1.81653 1.82762 1.83269 1.83463 1.84432 1.84933 1.87071 1.95491 1.97586 1.98145 1.98527 1.98874 2.02529 2.04228 2.04810 2.05143 2.09913 2.11994 2.14316 2.16933 2.18650 2.20092 2.27057 2.28934 2.32007 2.33823 2.41225 2.44995 2.45611 2.49722 2.61815 2.66233 2.66535 2.69672 2.74940 2.80672 2.82455 2.85067 2.87597 2.97834 2.98377 3.02481 3.05283 3.07731 3.10435 3.12818 3.17572 3.41798 3.47432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C F F F C F O F F H H 0.896644 -0.051417 -0.292299 -0.288647 -0.292835 0.910595 -0.300118 -0.543887 -0.288210 -0.287690 0.181366 0.356498 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C F F F C F O F F 0.896644 0.129949 -0.292299 -0.288647 -0.292835 0.910595 -0.300118 -0.187390 -0.288210 -0.287690 -0.00000 4.74150914e-01 6.28586654e-01 -1.00209450e+00 4.23479947e+01 1.24407328e+00 4.43734638e+01 -7.39088213e-01 3.56943267e-01 4.10169872e+01 -11.6825 -4.5865 -0.0008 0.0005 0.0007 22.7010 44.6298 95.8721 166.4343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7045 95.8263 166.4289 231.0305 236.0837 256.2509 295.3996 326.1779 348.7006 456.6039 506.2526 525.6178 540.5660 605.9479 669.1511 727.6171 849.9045 893.5126 1115.4752 1120.6104 1175.0905 1192.2456 1231.6000 1247.6910 1293.2349 1302.4805 1400.4153 1460.8232 3073.5952 3771.0376 18.7961 11.5479 15.1274 1.5865 3.1217 6.6154 12.1976 16.3827 11.6373 13.4782 13.7789 17.5483 13.9834 13.4503 8.6310 13.3376 6.1135 4.7073 3.6281 7.2036 4.0317 3.6338 12.3941 3.4456 2.0464 4.8271 1.7604 1.9272 1.0854 1.0666 0.0212 0.0625 0.2469 0.0499 0.1025 0.2559 0.6271 1.0269 0.8337 1.6556 2.0806 2.8564 2.4075 2.9097 2.2770 4.1604 2.6019 2.2142 2.6598 5.3298 3.2801 3.0433 11.0765 3.1603 2.0165 4.8248 2.0341 2.4231 6.0416 8.9367 0.0008 2.0782 3.9063 80.7584 86.3342 29.7068 7.8202 1.1573 2.4320 4.4143 13.6331 6.6032 2.3438 0.6355 58.2933 30.1590 53.0483 55.0799 204.0128 188.4424 223.0296 391.1653 300.6822 203.0677 25.8332 271.0945 77.2170 64.5932 8.0266 127.8685 -0.01 -0.04 -0.07 -0.01 0.01 0.00 0.00 -0.19 -0.21 -0.13 0.43 0.05 0.13 -0.07 0.44 -0.00 0.04 0.07 -0.01 0.12 0.23 0.04 0.01 0.01 0.11 0.12 -0.41 -0.12 -0.43 -0.11 -0.06 0.02 0.00 0.04 -0.01 -0.01 0.02 0.01 -0.03 0.00 0.09 0.15 0.03 -0.11 -0.27 -0.25 0.10 -0.05 0.13 -0.03 0.07 -0.01 0.00 -0.02 0.01 -0.11 -0.29 0.01 -0.03 0.47 -0.16 -0.05 0.06 0.22 0.13 -0.02 0.00 0.34 0.14 -0.17 0.15 0.41 -0.12 0.05 -0.03 0.00 0.24 -0.07 -0.09 -0.25 0.09 0.26 -0.00 -0.01 0.43 0.04 -0.04 0.13 0.04 -0.03 0.11 -0.26 0.09 -0.01 0.21 -0.00 -0.41 0.02 -0.02 -0.30 0.04 -0.02 0.00 0.30 -0.07 -0.07 0.26 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.04 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.04 0.02 -0.02 0.03 -0.04 0.06 0.06 -0.03 0.03 -0.08 0.04 -0.02 -0.01 0.05 -0.05 0.65 -0.25 0.69 0.01 0.01 -0.06 0.01 -0.01 -0.06 0.01 0.01 0.00 0.13 0.06 -0.03 -0.10 -0.04 0.03 0.02 -0.02 -0.04 0.03 -0.01 0.01 0.01 -0.10 0.19 0.09 -0.02 0.01 -0.15 0.07 -0.04 -0.02 0.15 -0.06 -0.74 0.27 -0.46 -0.04 -0.05 -0.05 -0.03 0.01 0.02 -0.12 -0.04 0.08 -0.20 -0.07 0.05 0.18 0.08 -0.06 -0.06 0.06 0.06 -0.11 0.04 -0.07 0.38 0.03 0.00 0.16 -0.07 0.04 -0.12 0.01 -0.03 -0.17 -0.01 0.03 -0.19 0.07 -0.77 -0.05 -0.09 0.15 -0.02 0.01 0.01 -0.28 -0.15 0.01 0.28 0.26 -0.13 0.02 0.09 -0.18 -0.06 0.09 -0.16 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