Gaussian 16 GINC-GATCHAN66 OCHARAPALE 3F_isomer_8 opt ES64L-G16RevA.03 9-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 33 33 324 (5D, 7F) CBSB1 21 21 CS[SG(C6H3F3)] CS[SG(C6H3F3)] RHF STO-3G FOpt #Popt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 129.05940959999998 0 1 AuxInfo=1/0/N:2;3;4;6;7;9;1;5;8;10;11;12/rA:12nF0C0C0C0F0C0C0F0C0H0H0H0/rB:;;;;;;;;;;;/rC:2.6407,-.7851,0;1.3413,-.3987,0;1.0126,.9566,0;-.3285,1.3555,0;-.6468,2.6688,0;-1.3411,.3987,0;-1.0127,-.9568,0;-1.9939,-1.8837,0;.3285,-1.3553,0;1.796,1.6967,0;-2.3786,.7071,0;.5826,-2.4039,0; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1406030.1.llarga8d.q/Gau-41526.inp" -scrdir="/sgetmp/1406030.1.llarga8d.q/" nproc=16 mem = 60GB chk=3F_isomer_8.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 3F_isomer_8 opt 1 2 3 4 5 6 7 8 9 10 11 12 19 12 12 12 19 12 12 19 12 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 1 0 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 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 6 6 7 7 9 2 3 9 4 10 5 6 7 11 8 9 12 1.3557 1.3947 1.3931 1.3992 1.0777 1.3513 1.3931 1.3947 1.0824 1.3498 1.3992 1.0789 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 1 1 3 2 2 4 3 3 5 4 4 7 6 6 8 2 2 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 3 9 9 4 10 10 5 6 6 7 11 11 8 9 9 7 12 12 120.1867 120.0774 119.7359 120.1929 119.7422 120.0649 120.1866 120.0586 119.7548 119.7611 120.0648 120.1741 119.7548 120.1679 120.0774 120.0837 119.7422 120.1742 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 1 1 9 9 1 1 3 3 2 2 10 10 3 3 5 5 4 4 11 11 6 6 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 4 10 4 10 7 12 7 12 5 6 5 6 7 11 7 11 8 9 8 9 2 12 2 12 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 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 0.10000e-02 0.10000e-05 F 258 111 A' A" 222 102 A' A" 492 369 419.5118487364 12 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 324 RedAO= T EigKep= 2.95D-06 NBF= 222 102 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 222 102 Berny optimization. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02122 0.02122 0.02130 0.02140 0.02146 0.02146 0.02170 0.02170 0.02170 0.16000 0.16000 0.16003 0.23259 0.23524 0.23640 0.25000 0.25000 0.25013 0.35481 0.35990 0.36223 0.41929 0.42449 0.46096 0.46387 0.46666 0.51247 0.54397 0.54954 0.58667 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.49456 2.59818 2.59809 2.59856 2.03440 2.49415 2.59815 2.59827 2.03429 2.49399 2.59858 2.03437 2.06761 2.06754 2.14804 2.04088 2.12108 2.12123 2.06792 2.14762 2.06764 2.04135 2.12089 2.12094 2.06774 2.14748 2.06796 2.04100 2.12099 2.12119 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 -0.00008 -0.00013 -0.00008 -0.00030 -0.00013 0.00007 -0.00010 -0.00015 -0.00007 0.00012 -0.00030 -0.00011 0.00007 0.00008 -0.00015 0.00013 -0.00006 -0.00007 0.00001 -0.00010 0.00008 0.00008 -0.00004 -0.00004 0.00006 -0.00008 0.00001 0.00012 -0.00005 -0.00007 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 0.00006 -0.00033 -0.00032 -0.00038 0.00013 0.00003 -0.00030 -0.00031 0.00012 0.00002 -0.00037 0.00013 0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00010 0.00007 0.00012 -0.00006 -0.00006 0.00007 -0.00011 0.00004 0.00007 -0.00002 -0.00005 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 -0.00017 0.00011 0.00018 -0.00021 -0.00047 0.00011 0.00012 0.00004 -0.00032 0.00021 -0.00023 -0.00043 0.00028 0.00033 -0.00062 0.00053 -0.00024 -0.00030 0.00007 -0.00034 0.00028 0.00022 -0.00010 -0.00012 0.00020 -0.00024 0.00004 0.00045 -0.00019 -0.00026 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 -0.00010 -0.00023 -0.00014 -0.00059 -0.00034 0.00015 -0.00018 -0.00028 -0.00020 0.00024 -0.00060 -0.00030 0.00030 0.00036 -0.00066 0.00059 -0.00026 -0.00033 0.00009 -0.00044 0.00035 0.00034 -0.00016 -0.00018 0.00028 -0.00036 0.00008 0.00052 -0.00021 -0.00031 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 2.49446 2.59795 2.59795 2.59797 2.03406 2.49429 2.59797 2.59799 2.03409 2.49423 2.59798 2.03407 2.06791 2.06790 2.14738 2.04147 2.12082 2.12090 2.06802 2.14719 2.06798 2.04169 2.12073 2.12076 2.06802 2.14712 2.06804 2.04152 2.12078 2.12088 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000087 0.000980 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.549242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 6 6 7 7 9 2 3 9 4 10 5 6 7 11 8 9 12 1.3201 1.3749 1.3748 1.3751 1.0766 1.3198 1.3749 1.3749 1.0765 1.3198 1.3751 1.0765 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 3 2 2 4 3 3 5 4 4 7 6 6 8 2 2 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 3 9 9 4 10 10 5 6 6 7 11 11 8 9 9 7 12 12 118.4654 118.4613 123.0734 116.9337 121.5287 121.5376 118.4833 123.0498 118.4669 116.9608 121.5181 121.521 118.4731 123.0414 118.4855 116.9409 121.5237 121.5355 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 9 9 1 1 3 3 2 2 10 10 3 3 5 5 4 4 11 11 6 6 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 4 10 4 10 7 12 7 12 5 6 5 6 7 11 7 11 8 9 8 9 2 12 2 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 -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(BJ) -0.0098528349 0 0 0 0 0 0 0 0 0 0 0 0 129.05940959999998 AuxInfo=1/0/N:2;3;4;6;7;9;1;5;8;10;11;12/rA:12nF0C0C0C0F0C0C0F0C0H0H0H0/rB:;;;;;;;;;;;/rC:2.6407,-.7851,0;1.3413,-.3987,0;1.0126,.9566,0;-.3285,1.3555,0;-.6468,2.6688,0;-1.3411,.3987,0;-1.0127,-.9568,0;-1.9939,-1.8837,0;.3285,-1.3553,0;1.796,1.6967,0;-2.3786,.7071,0;.5826,-2.4039,0; 0.000000 1.355691 0.000000 2.384186 1.394654 0.000000 3.660397 2.421882 1.399180 0.000000 4.768338 3.655424 2.384347 1.351306 0.000000 4.154050 2.798359 2.418911 1.393111 2.373886 0.000000 3.657495 2.419217 2.786224 2.411364 3.643962 1.394653 0.000000 4.763093 3.650827 4.136037 3.642265 4.747631 2.373942 1.349813 0.000000 2.381535 1.393113 2.411058 2.789309 4.140614 2.421575 1.399179 2.381752 0.000000 2.621624 2.144250 1.077706 2.151748 2.629106 3.395021 3.863930 5.213742 3.386544 0.000000 5.236450 3.880760 3.400371 2.150165 2.616709 1.082400 2.152709 2.619260 3.403244 4.290289 0.000000 2.618474 2.143849 3.387906 3.868208 5.219514 3.399256 2.153890 2.628508 1.078899 4.276362 4.295015 0.000000 C6H3F3 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 129.05940959999998 AuxInfo=1/0/N:2;3;4;6;7;9;1;5;8;10;11;12/rA:12nF0C0C0C0F0C0C0F0C0H0H0H0/rB:;;;;;;;;;;;/rC:1.3715,2.3893,0;.6966,1.2136,0;1.393,.0052,0;.6966,-1.2083,0;1.3715,-2.379,0;-.6965,-1.2134,0;-1.3932,-.0052,0;-2.743,-.0103,0;-.6965,1.2082,0;2.4707,.0093,0;-1.2354,-2.1521,0;-1.2354,2.1429,0; 1.7245606 1.7066470 0.8577785 -25.32130 -25.32113 -25.32062 -10.69147 -10.69131 -10.69083 -10.59876 -10.59874 -10.59869 -1.41409 -1.41320 -1.41108 -1.01945 -0.89877 -0.89651 -0.75775 -0.75637 -0.68621 -0.64803 -0.61242 -0.61203 -0.60976 -0.59484 -0.58078 -0.57974 -0.54699 -0.54645 -0.47990 -0.47400 -0.47330 -0.44252 -0.32339 -0.32145 0.00540 0.00618 0.01854 0.03533 0.03544 0.06633 0.06865 0.06877 0.07584 0.10579 0.11226 0.11230 0.13163 0.14852 0.15277 0.15297 0.15374 0.15391 0.15644 0.16230 0.16295 0.16386 0.17179 0.17191 0.20463 0.20493 0.21885 0.22405 0.22432 0.25791 0.25891 0.27105 0.28735 0.30140 0.31640 0.31888 0.34136 0.37307 0.38109 0.38568 0.38585 0.39350 0.39375 0.40025 0.40082 0.44505 0.45492 0.45499 0.46728 0.46743 0.48590 0.48704 0.54557 0.56916 0.57050 0.58426 0.58493 0.58833 0.64646 0.64959 0.65626 0.65655 0.66883 0.67043 0.70160 0.71254 0.71342 0.75115 0.76637 0.77051 0.77074 0.79330 0.81805 0.82047 0.87345 0.87990 0.88175 0.89847 0.90577 0.90680 0.93415 0.93451 0.99905 0.99948 1.02468 1.06701 1.06839 1.14718 1.16823 1.17862 1.17924 1.22647 1.24878 1.24919 1.34552 1.34677 1.35197 1.36828 1.36965 1.40547 1.40775 1.46162 1.49423 1.49464 1.52432 1.54234 1.54707 1.55689 1.55993 1.58762 1.58834 1.66788 1.67316 1.71461 1.78657 1.79074 1.79177 1.84483 1.90989 1.91526 2.06519 2.06710 2.12690 2.12782 2.13323 2.18538 2.19168 2.23311 2.24910 2.26275 2.27585 2.27884 2.34949 2.35440 2.38013 2.53339 2.57196 2.57318 2.61016 2.61103 2.63341 2.67608 2.67623 2.68083 2.80011 2.80099 2.80304 2.82446 2.84396 2.84507 2.84604 2.84664 2.86105 2.87926 2.87958 2.93496 2.93803 2.96435 3.00817 3.02292 3.02810 3.04422 3.04515 3.07007 3.09103 3.09816 3.14844 3.15042 3.17777 3.20877 3.21267 3.21711 3.21745 3.25208 3.38672 3.38789 3.39677 3.39751 3.42015 3.46805 3.46911 3.47426 3.47662 3.50113 3.50248 3.53127 3.55006 3.55461 3.60720 3.60861 3.62661 3.64709 3.65211 3.65784 3.67030 3.70443 3.70780 3.78643 3.78658 3.85522 3.85677 3.98163 3.98491 4.00762 4.01445 4.04077 4.07579 4.07794 4.15607 4.22387 4.26141 4.28653 4.35083 4.38197 4.38537 4.48677 4.49743 4.52552 4.52840 4.53766 4.54224 4.56226 4.57024 4.77827 4.85450 4.85781 4.97597 5.04552 5.04591 5.18213 5.24925 5.25774 5.26055 5.49884 5.50371 5.57282 6.37154 6.57220 6.59001 6.59036 6.70731 6.70888 6.78282 6.78343 6.78933 6.79238 6.79731 6.79751 6.85941 6.89342 6.89555 6.91246 6.93557 6.93984 6.94701 7.03934 7.07652 7.08035 7.20603 7.21091 7.26050 7.49667 7.50808 7.65042 7.78780 7.79824 7.88702 9.30688 9.30759 9.33168 9.35971 9.38126 9.38328 9.69304 9.69655 9.70854 9.90285 9.91184 9.91620 10.18688 10.22731 10.22762 24.17308 24.77960 24.79766 25.06474 25.07700 25.45294 67.62824 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0.01746 0.00263 0.00444 0.00247 0.00997 0.00871 0.00499 0.04297 0.03455 0.07038 0.06842 0.00273 0.00238 0.00085 0.00339 0.00109 0.00370 0.00667 1.07753 0.91780 0.31179 0.42643 0.41631 1.07848 0.67437 0.85699 0.84291 0.92563 0.44172 0.63112 0.61606 -0.02219 -0.02847 0.01139 0.00824 0.00013 0.00015 0.00000 0.00039 0.00013 0.00156 0.00379 0.00002 0.00483 0.00302 0.00006 0.00014 0.00001 0.00010 0.00000 0.00025 0.00014 1.10366 0.88666 0.22435 0.22424 0.17825 0.71752 0.51285 0.52424 0.46125 0.59819 0.19353 0.22117 0.38248 -1.46631 -0.07431 -0.06747 0.00762 0.00157 0.00154 0.00105 0.00465 0.00424 0.00278 0.02165 0.01163 0.02191 0.03189 0.00153 0.00073 0.00082 0.00076 0.00040 0.00155 0.00115 0.51409 0.27352 -0.00408 0.01437 0.00358 0.00602 0.51145 0.27541 -0.00466 0.00617 0.01163 0.00590 0.51342 0.27400 -0.00423 0.00625 0.01167 0.00599 -0.0261 -0.0270 -0.0000 0.0376 -50.6819 -50.7008 -50.3351 -0.0094 -0.0000 -0.0000 -0.1093 -0.1282 0.2375 -0.0094 -0.0000 -0.0000 18.0876 -0.3729 -0.0000 -18.4344 0.0130 -0.0000 -0.0222 -0.0230 -0.0000 -0.0000 -616.4574 -620.9015 -49.8827 -1.0970 -0.0000 -1.1742 -0.0000 -0.0000 -0.0000 -206.2760 -109.1934 -109.8919 -0.0000 -0.0000 -0.3572 0 0 0 0 0 0 0 0 0 0 0 0 129.05940959999998 AuxInfo=1/0/N:2;3;4;6;7;9;1;5;8;10;11;12/rA:12nF0C0C0C0F0C0C0F0C0H0H0H0/rB:;;;;;;;;;;;/rC:2.5628,-.7602,0;1.2973,-.3848,0;1.0128,.9604,0;-.3155,1.3161,0;-.6234,2.5995,0;-1.3379,.3968,0;-.9821,-.9313,0;-1.9399,-1.8392,0;.3254,-1.3572,0;1.7941,1.701,0;-2.37,.703,0;.5765,-2.404,0; 0.000000 1.320066 0.000000 2.315821 1.374897 0.000000 3.549056 2.343923 1.375096 0.000000 4.630326 3.548946 2.316022 1.319845 0.000000 4.068729 2.748664 2.417299 1.374883 2.315639 0.000000 3.549060 2.343981 2.749157 2.344122 3.548938 1.374944 0.000000 4.630209 3.548911 4.068923 3.548898 4.629850 2.315698 1.319765 0.000000 2.315730 1.374848 2.417363 2.749024 4.068868 2.417266 1.375107 2.315990 0.000000 2.578497 2.144141 1.076557 2.144412 2.579066 3.392669 3.825715 5.145480 3.392605 0.000000 5.145229 3.825163 3.392516 2.143971 2.578184 1.076499 2.144056 2.578368 3.392528 4.281956 0.000000 2.578277 2.144031 3.392564 3.825565 5.145409 3.392638 2.144387 2.579031 1.076541 4.281803 4.281995 0.000000 C6H3F3 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 129.05940959999998 AuxInfo=1/0/N:2;3;4;6;7;9;1;5;8;10;11;12/rA:12nF0C0C0C0F0C0C0F0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0001,2.6733,0;0,1.3532,0;1.2087,.698,0;1.172,-.6766,0;2.3149,-1.3368,0;0,-1.3955,0;-1.1721,-.6767,0;-2.3149,-1.3368,0;-1.2086,.6979,0;2.141,1.2364,0;.0001,-2.472,0;-2.1408,1.2364,0; 1.7992079 1.7989425 0.8995376 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= 369 369 369 369 369 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= 324 RedAO= T EigKep= 2.54D-06 NBF= 222 102 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 222 102 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= 369 369 369 369 369 MxSgAt= 12 MxSgA2= 12. 1 = 3.60D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A") (A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') -1.02689930e-02 -1.06232757e-02 -7.00182097e-32 1 2 3 4 5 6 7 8 9 10 11 12 9 6 6 6 9 6 6 9 6 1 1 1 -0.034975741 0.010628167 0.000000000 -0.012810651 0.004629710 0.000000000 0.000243724 0.003523076 0.000000000 0.006605102 -0.014300504 -0.000000000 0.008668818 -0.032005662 -0.000000000 -0.004337560 0.000426250 0.000000000 0.013262809 0.009415875 -0.000000000 0.023698532 0.021472804 -0.000000000 -0.002414052 -0.003711700 0.000000000 0.000050276 0.000768075 0.000000000 0.002766841 -0.001005580 -0.000000000 -0.000758096 0.000159488 0.000000000 0.034975741 0.010823898 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -529.336133148855 -529.336135592811 -0.000002443956 -529.336138933788 -0.000003340977 -529.336139074298 -0.000000140511 -529.336139091296 -0.000000016997 -529.336139091855 -0.000000000559 -529.336139091977 -0.000000000122 -529.336139091996 -0.000000000018 -529.336139092 8 5.278573494011e+02 -2.105316218741e+03 6.199815646482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 7346090308 LenY= 7345953706 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 /aplic/Gaussian/g16_a03/g16/l716.exe) alpha 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -25.317730 -25.317701 -25.317619 -10.679926 -10.679913 -10.679872 -10.585615 -10.585599 -10.585566 -1.424550 -1.423770 -1.423640 -1.026007 -0.899941 -0.899913 -0.761312 -0.761234 -0.692947 -0.658438 -0.612478 -0.612413 -0.611099 -0.602747 -0.586057 -0.585971 -0.546117 -0.546073 -0.477247 -0.477192 -0.473457 -0.441298 -0.319266 -0.319225 0.016037 0.016092 0.018744 0.035744 0.035747 0.070287 0.070294 0.070852 0.075164 0.111712 0.113053 0.113063 0.132041 0.152820 0.153647 0.153648 0.154595 0.154606 0.163537 0.164303 0.164304 0.167707 0.172225 0.172233 0.207948 0.207952 0.228291 0.228294 0.228447 0.272712 0.272731 0.276042 0.295402 0.307241 0.335393 0.335401 0.347409 0.367901 0.385863 0.387315 0.387332 0.394656 0.394676 0.407182 0.407199 0.450547 0.465050 0.465064 0.474064 0.474091 0.509939 0.510046 0.550662 0.566684 0.567623 0.582945 0.585041 0.585043 0.650511 0.654365 0.660206 0.660232 0.679570 0.679588 0.719582 0.719584 0.746732 0.762372 0.774903 0.778139 0.778176 0.822799 0.822830 0.826190 0.868845 0.883919 0.883926 0.934771 0.934791 0.937506 0.946182 0.946185 1.008657 1.008667 1.011190 1.066592 1.066610 1.150178 1.158670 1.186914 1.186952 1.228310 1.271952 1.272046 1.335645 1.355233 1.355255 1.376141 1.376182 1.415445 1.415576 1.469055 1.492872 1.492935 1.536055 1.542041 1.550591 1.566052 1.566145 1.581368 1.581398 1.719567 1.724645 1.724791 1.817247 1.828261 1.828357 1.895658 1.918459 1.918531 2.080967 2.081064 2.133922 2.144550 2.144572 2.215343 2.217605 2.243573 2.243633 2.308654 2.308687 2.328332 2.373981 2.402751 2.402780 2.497922 2.571087 2.571239 2.603605 2.666721 2.704775 2.704790 2.710302 2.711262 2.779421 2.779466 2.796430 2.841522 2.841578 2.848250 2.848274 2.860188 2.866100 2.902708 2.902788 2.925269 2.925338 2.929353 3.012835 3.012907 3.017994 3.067161 3.067165 3.115860 3.161400 3.161462 3.182497 3.182788 3.182849 3.207204 3.207271 3.248158 3.248177 3.285418 3.392082 3.392178 3.393257 3.393424 3.460592 3.460680 3.470286 3.486003 3.486005 3.538219 3.540899 3.543489 3.543641 3.582794 3.622404 3.622454 3.633081 3.707437 3.707469 3.708807 3.713068 3.768575 3.781977 3.818868 3.818876 3.855744 3.855823 4.052678 4.052929 4.053518 4.053588 4.079742 4.126606 4.126768 4.188751 4.239311 4.269596 4.328751 4.370333 4.393447 4.393491 4.513481 4.513510 4.542943 4.543200 4.625385 4.625935 4.663594 4.663670 4.839244 4.912362 4.912548 5.051510 5.102949 5.103113 5.229346 5.333011 5.333067 5.393321 5.593751 5.594149 5.664021 6.469875 6.580066 6.599172 6.599199 6.729758 6.729765 6.783418 6.783484 6.792052 6.795330 6.806203 6.806247 6.907043 6.926350 6.926421 6.938781 6.976580 6.993335 6.993438 7.017871 7.116912 7.116918 7.266332 7.266603 7.317388 7.630775 7.631176 7.677152 7.920469 7.921066 8.018447 9.320144 9.320162 9.341068 9.365038 9.405352 9.405402 9.732371 9.732678 9.732765 9.929558 9.969165 9.969285 10.232772 10.243933 10.243939 24.229985 24.875993 24.876686 25.215074 25.215625 25.591720 67.639598 67.646052 67.646060 37.217584 37.217587 37.217592 15.986963 15.987104 15.987098 15.978813 15.979065 15.979541 3.645117 3.661164 3.661064 1.675054 1.895817 1.895654 2.160747 2.160316 2.751265 2.001001 2.558518 2.559075 1.258365 2.386947 2.816268 2.816166 2.543566 2.543560 1.921710 1.921279 2.829817 1.755116 1.479991 1.479752 1.473251 1.472806 0.160133 0.140847 0.140835 0.292081 0.292105 0.650249 0.234819 0.370803 0.302975 0.303079 0.269791 0.485350 0.394453 0.394443 0.336823 0.336951 0.534761 0.449569 0.449510 1.571224 0.350637 0.350790 0.495721 0.495478 0.464845 0.464708 1.243977 1.313727 1.313072 0.305430 0.702282 1.081531 2.085414 2.084252 1.299175 0.838896 1.236265 0.768673 0.768706 0.986600 0.986658 1.348946 1.349764 0.999171 0.979346 0.979366 1.252721 1.252141 2.241740 2.240965 1.346036 1.169536 1.353582 1.076120 1.251251 1.251262 2.028538 1.246886 1.451792 1.451947 1.612820 1.612507 1.546482 1.546839 2.686727 1.566285 1.483460 2.185797 2.187064 1.480030 1.480020 2.092082 1.722866 1.680353 1.680616 1.691384 1.691322 2.684369 2.056699 2.057287 1.660656 1.660597 2.143492 1.770088 1.770103 1.898610 1.946270 1.772315 1.772378 2.520648 2.030584 2.030789 2.061372 2.261421 2.261225 2.540417 2.540551 2.783585 2.784026 3.289541 3.267193 3.267243 2.763145 2.069758 3.315458 2.713744 2.713992 3.148471 3.148588 3.476365 3.650160 3.649928 2.909719 3.234338 3.234528 2.871282 2.707447 2.707451 4.062092 4.062724 4.195882 3.300085 3.300186 3.214920 4.410091 4.485081 4.485789 3.531809 3.531493 3.339291 4.052071 3.868386 3.868659 3.479297 4.073862 4.074002 3.936201 3.754484 4.666134 4.666627 5.064013 6.088080 3.958352 3.958099 4.275658 4.876192 4.873486 5.009412 5.005867 3.975779 3.958899 4.821070 4.820013 4.261862 4.261961 4.277691 4.342181 4.343124 5.098544 4.877518 4.876839 4.596003 4.547231 4.546647 4.637588 4.658129 4.658665 4.763939 4.764192 4.428025 4.427258 5.122828 4.745936 4.745978 5.616260 5.617164 5.483619 5.483579 4.981416 4.885172 4.885422 4.867517 5.295258 5.350313 5.350102 5.337196 5.833652 5.834931 4.947870 5.025501 5.025754 5.380165 5.107589 6.123419 5.550006 5.145740 5.145634 5.280292 5.280399 5.271717 5.271953 5.901746 5.901070 5.744759 6.535831 6.536856 6.274351 6.304900 5.844597 5.633134 7.621201 6.757775 6.756939 6.302502 6.302597 6.027934 6.028988 6.156610 6.157802 6.797226 6.796507 6.084102 6.921693 6.920551 6.509128 8.038106 8.036755 8.132687 7.244729 7.244617 8.213586 8.417793 8.417914 7.425939 10.415058 15.017151 15.123233 15.123565 14.614485 14.615850 8.335878 8.335866 8.347653 11.028291 8.536007 8.535396 11.332014 8.532340 8.532516 8.543030 9.912490 9.037440 9.037220 10.343000 11.242221 11.242903 9.162909 9.163726 9.271008 10.123600 10.125875 9.790229 13.302540 13.305433 13.524142 13.777719 13.777679 13.794618 13.817503 13.845212 13.845302 14.084552 14.092322 14.092863 14.260284 14.286202 14.286318 14.694973 14.708519 14.708373 60.335679 60.646169 60.646575 60.784976 60.785412 61.036466 163.872274 163.872265 163.872299 5.278573494011D+02 PT2351.900S Mon Jun 9 22:30:42 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F C C C F C C F C H H H -0.206005 -1.253765 1.260489 -1.253378 -0.202145 1.267169 -1.253284 -0.200821 1.262242 0.192496 0.194096 0.192907 -0.00000 -25.31773 -25.31770 -25.31762 -10.67993 -10.67991 -10.67987 -10.58561 -10.58560 -10.58557 -1.42455 -1.42377 -1.42364 -1.02601 -0.89994 -0.89991 -0.76131 -0.76123 -0.69295 -0.65844 -0.61248 -0.61241 -0.61110 -0.60275 -0.58606 -0.58597 -0.54612 -0.54607 -0.47725 -0.47719 -0.47346 -0.44130 -0.31927 -0.31922 0.01604 0.01609 0.01874 0.03574 0.03575 0.07029 0.07029 0.07085 0.07516 0.11171 0.11305 0.11306 0.13204 0.15282 0.15365 0.15365 0.15459 0.15461 0.16354 0.16430 0.16430 0.16771 0.17222 0.17223 0.20795 0.20795 0.22829 0.22829 0.22845 0.27271 0.27273 0.27604 0.29540 0.30724 0.33539 0.33540 0.34741 0.36790 0.38586 0.38732 0.38733 0.39466 0.39468 0.40718 0.40720 0.45055 0.46505 0.46506 0.47406 0.47409 0.50994 0.51005 0.55066 0.56668 0.56762 0.58294 0.58504 0.58504 0.65051 0.65437 0.66021 0.66023 0.67957 0.67959 0.71958 0.71958 0.74673 0.76237 0.77490 0.77814 0.77818 0.82280 0.82283 0.82619 0.86884 0.88392 0.88393 0.93477 0.93479 0.93751 0.94618 0.94619 1.00866 1.00867 1.01119 1.06659 1.06661 1.15018 1.15867 1.18691 1.18695 1.22831 1.27195 1.27205 1.33565 1.35523 1.35525 1.37614 1.37618 1.41544 1.41558 1.46905 1.49287 1.49293 1.53605 1.54204 1.55059 1.56605 1.56614 1.58137 1.58140 1.71957 1.72465 1.72479 1.81725 1.82826 1.82836 1.89566 1.91846 1.91853 2.08097 2.08106 2.13392 2.14455 2.14457 2.21534 2.21761 2.24357 2.24363 2.30865 2.30869 2.32833 2.37398 2.40275 2.40278 2.49792 2.57109 2.57124 2.60360 2.66672 2.70478 2.70479 2.71030 2.71126 2.77942 2.77947 2.79643 2.84152 2.84158 2.84825 2.84827 2.86019 2.86610 2.90271 2.90279 2.92527 2.92534 2.92935 3.01284 3.01291 3.01799 3.06716 3.06716 3.11586 3.16140 3.16146 3.18250 3.18279 3.18285 3.20720 3.20727 3.24816 3.24818 3.28542 3.39208 3.39218 3.39326 3.39342 3.46059 3.46068 3.47029 3.48600 3.48600 3.53822 3.54090 3.54349 3.54364 3.58279 3.62240 3.62245 3.63308 3.70744 3.70747 3.70881 3.71307 3.76857 3.78198 3.81887 3.81888 3.85574 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