Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RB3LYP 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B3LYP/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5171,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3337,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3337,-.515,-2.3175; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/B3LYP/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B3LYP/6-31G( 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=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 Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2507 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2507 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3207 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3207 96.5783 23.3524 -158.6353 -171.6904 6.3219 -23.3524 158.6353 171.6904 -6.3219 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|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 90 63 A' A" 90 63 A' A" 288 153 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01013 0.00518 0.01095 0.01278 0.01289 0.01734 0.01913 0.01926 0.02132 0.02157 0.02361 0.02718 0.02976 0.03298 0.05357 0.05737 0.06377 0.06597 0.06956 0.10235 0.10347 0.10758 0.11080 0.11090 0.11508 0.13088 0.14586 0.14753 0.16766 0.18073 0.22017 0.22832 0.30072 0.32229 0.36810 0.37133 0.37492 0.37525 0.37568 0.37613 0.37929 0.37968 0.37986 0.38562 0.38697 0.42283 0.46974 0.53180 A24 D38 D44 D50 D54 1 -0.31525 -0.29174 0.29174 0.23541 -0.23541 D49 D53 D42 D48 D39 1 2 0.00026541 0.00000001 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.88203 3.10003 2.05037 2.68897 3.10003 2.05037 2.68897 2.04735 2.60745 2.05057 2.71379 2.05266 2.92996 2.92996 2.04775 2.59441 2.05051 2.04775 2.59441 2.05051 2.00904 2.06749 1.95686 2.00808 2.09548 2.00904 2.06749 1.95686 2.00808 2.09548 2.00663 2.01465 2.00663 2.01465 2.13820 2.11474 2.06875 2.09970 2.05573 2.00677 2.00677 1.98610 1.98610 1.28957 2.02422 2.07558 2.15627 2.08503 2.08925 2.10848 2.02422 2.07558 2.15627 2.08503 2.08925 2.10848 0.00000 -2.65358 2.65358 -0.00000 -0.06185 2.58044 -2.53843 0.10385 0.65949 -2.45107 -0.57471 2.59791 -2.99482 0.17780 0.06185 -2.58044 2.53843 -0.10385 -0.65949 2.45107 0.57471 -2.59791 2.99482 -0.17780 -2.60092 0.54067 2.60092 -0.54067 0.00000 3.14159 3.14159 -0.72488 0.72488 0.00000 2.41671 -2.41671 -2.65899 0.24348 -0.21333 2.68914 1.69547 -1.68525 2.65899 -0.24348 0.21333 -2.68914 -1.69547 1.68525 0.40659 -2.76638 -2.99333 0.11688 -0.40659 2.76638 2.99333 -0.11688 0.00016 0.00008 0.00004 0.00027 0.00008 0.00004 0.00027 0.00004 0.00040 0.00003 0.00030 0.00005 0.00012 0.00012 0.00004 0.00041 0.00003 0.00004 0.00041 0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 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 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -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 0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00054 0.00046 0.00024 0.00055 0.00046 0.00024 0.00055 0.00024 0.00063 0.00019 0.00063 0.00025 0.00043 0.00043 0.00022 0.00062 0.00021 0.00022 0.00062 0.00021 0.00001 0.00006 0.00004 0.00003 -0.00007 0.00001 0.00006 0.00004 0.00003 -0.00007 -0.00003 0.00010 -0.00003 0.00010 -0.00009 0.00012 -0.00020 0.00008 -0.00010 0.00006 0.00006 -0.00002 -0.00002 0.00010 0.00003 0.00004 -0.00005 -0.00009 0.00003 0.00006 0.00003 0.00004 -0.00005 -0.00009 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00007 0.00004 -0.00003 0.00000 -0.00009 -0.00000 -0.00009 -0.00000 -0.00009 0.00000 0.00007 -0.00004 0.00003 -0.00000 0.00009 0.00000 0.00009 0.00000 0.00009 0.00005 0.00005 -0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00001 0.00011 -0.00011 -0.00001 -0.00009 0.00001 -0.00001 -0.00011 0.00011 0.00001 0.00009 -0.00001 -0.00003 0.00006 0.00009 0.00018 0.00003 -0.00006 -0.00009 -0.00018 0.00011 -0.00023 -0.00013 -0.00002 -0.00023 -0.00013 -0.00002 -0.00012 0.00016 -0.00012 0.00009 -0.00013 -0.00014 -0.00014 -0.00012 0.00017 -0.00013 -0.00012 0.00017 -0.00013 -0.00004 -0.00005 0.00000 0.00006 0.00005 -0.00004 -0.00005 0.00000 0.00006 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00013 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00006 -0.00006 -0.00000 0.00012 0.00003 -0.00004 -0.00013 -0.00001 -0.00000 0.00005 0.00006 -0.00010 -0.00010 -0.00012 -0.00003 0.00004 0.00013 0.00001 0.00000 -0.00005 -0.00006 0.00010 0.00010 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00015 0.00008 -0.00007 0.00005 -0.00010 -0.00000 0.00015 -0.00008 0.00007 -0.00005 0.00010 0.00007 0.00006 -0.00009 -0.00009 -0.00007 -0.00006 0.00009 0.00009 0.00066 0.00023 0.00011 0.00053 0.00023 0.00011 0.00053 0.00012 0.00079 0.00007 0.00072 0.00013 0.00029 0.00029 0.00010 0.00079 0.00008 0.00010 0.00079 0.00008 -0.00003 0.00001 0.00004 0.00008 -0.00003 -0.00003 0.00001 0.00004 0.00008 -0.00003 -0.00001 0.00009 -0.00001 0.00009 -0.00014 0.00011 -0.00021 0.00009 -0.00007 0.00006 0.00006 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00008 -0.00010 0.00007 0.00003 0.00004 0.00003 -0.00008 -0.00010 0.00007 0.00003 0.00000 0.00010 -0.00010 0.00000 0.00012 -0.00004 -0.00000 -0.00016 -0.00001 -0.00009 0.00005 -0.00003 -0.00011 -0.00019 -0.00012 0.00004 0.00000 0.00016 0.00001 0.00009 -0.00005 0.00003 0.00011 0.00019 0.00012 0.00012 -0.00012 -0.00012 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00008 -0.00004 -0.00009 -0.00001 0.00004 0.00003 0.00008 0.00004 0.00009 0.00004 0.00013 0.00000 0.00009 -0.00004 -0.00013 -0.00000 -0.00009 2.88269 3.10025 2.05049 2.68950 3.10025 2.05049 2.68950 2.04746 2.60824 2.05063 2.71452 2.05278 2.93024 2.93024 2.04784 2.59520 2.05059 2.04784 2.59520 2.05059 2.00901 2.06750 1.95690 2.00816 2.09546 2.00901 2.06750 1.95690 2.00816 2.09546 2.00661 2.01474 2.00661 2.01474 2.13806 2.11485 2.06854 2.09979 2.05565 2.00683 2.00683 1.98611 1.98611 1.28954 2.02426 2.07561 2.15619 2.08493 2.08932 2.10851 2.02426 2.07561 2.15619 2.08493 2.08932 2.10851 0.00000 -2.65349 2.65349 0.00000 -0.06173 2.58040 -2.53843 0.10370 0.65948 -2.45117 -0.57466 2.59787 -2.99493 0.17761 0.06173 -2.58040 2.53843 -0.10370 -0.65948 2.45117 0.57466 -2.59787 2.99493 -0.17761 -2.60080 0.54079 2.60080 -0.54079 0.00000 3.14159 3.14159 -0.72489 0.72489 0.00000 2.41670 -2.41670 -2.65897 0.24344 -0.21336 2.68906 1.69543 -1.68534 2.65897 -0.24344 0.21336 -2.68906 -1.69543 1.68534 0.40663 -2.76625 -2.99333 0.11697 -0.40663 2.76625 2.99333 -0.11697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000086 0.000778 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.681246e-07 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 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5251 1.6405 1.085 1.4229 1.6405 1.085 1.4229 1.0834 1.3798 1.0851 1.4361 1.0862 1.5505 1.5505 1.0836 1.3729 1.0851 1.0836 1.3729 1.0851 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1093 118.4585 112.1198 115.0544 120.0624 115.1093 118.4585 112.1198 115.0544 120.0624 114.9712 115.431 114.9712 115.431 122.5099 121.1656 118.5307 120.3037 117.7846 114.9792 114.9792 113.7954 113.7954 73.8871 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 -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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.0391 152.0391 0.0 -3.5435 147.8483 -145.4414 5.9504 37.786 -140.4362 -32.9285 148.8492 -171.5907 10.1871 3.5435 -147.8483 145.4414 -5.9504 -37.786 140.4362 32.9285 -148.8492 171.5907 -10.1871 -149.0216 30.9784 149.0216 -30.9784 0.0 180.0 180.0 -41.5328 41.5328 0.0 138.4672 -138.4672 -152.3489 13.9502 -12.2229 154.0762 97.1433 -96.5576 152.3489 -13.9502 12.2229 -154.0762 -97.1433 96.5576 23.296 -158.5018 -171.5054 6.6968 -23.296 158.5018 171.5054 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270079 0.000000 2.202156 1.080434 2.270079 2.430840 0.000000 2.305799 2.305799 1.078856 2.494716 2.494716 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499962 3.499962 2.135619 4.226525 4.226525 2.506463 1.081515 0.000000 2.854773 2.854773 2.405074 3.896186 3.896186 3.407179 1.424018 2.178063 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411411 1.542307 2.212632 0.000000 3.400235 3.939544 3.955972 4.304282 4.987900 4.986374 3.414729 4.200587 2.235780 2.459472 1.079425 0.000000 1.412400 2.514066 2.570117 2.167532 3.411722 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161917 3.419770 3.522112 2.496532 4.183254 4.270594 3.822219 4.727694 3.476701 4.244842 2.126670 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411411 1.542307 2.212632 1.849582 2.449187 2.671007 3.618775 0.000000 3.939544 3.400235 3.955972 4.987900 4.304282 4.986374 3.414729 4.200587 2.235780 2.459472 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514066 1.412400 2.570117 3.411722 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855658 3.795367 1.361068 2.155353 0.000000 3.419770 2.161917 3.522112 4.183254 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618775 4.292628 3.795367 4.635000 2.126670 2.512847 1.081127 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062310 2.2497358 2.1815609 -10.40936 -10.40742 -10.40717 -10.40614 -10.40610 -10.40371 -10.39864 -10.37722 -10.37721 -1.11271 -1.01740 -0.95861 -0.95773 -0.84351 -0.81601 -0.80850 -0.73922 -0.68900 -0.68118 -0.67047 -0.64664 -0.64587 -0.63956 -0.56410 -0.56206 -0.55585 -0.55103 -0.54851 -0.49767 -0.47028 -0.39727 -0.24772 -0.20858 -0.11202 -0.10186 -0.04779 -0.04726 -0.03477 -0.02625 -0.01836 -0.00154 0.02844 0.03241 0.04059 0.05005 0.06755 0.06911 0.08981 0.09444 0.10404 0.21624 0.23192 0.25341 0.26014 0.27535 0.33290 0.33509 0.34221 0.34884 0.37505 0.38705 0.39042 0.40612 0.46018 0.46042 0.47260 0.47647 0.48136 0.48574 0.50004 0.52760 0.61395 0.62005 0.63379 0.65858 0.66854 0.66932 0.68173 0.68991 0.69005 0.69149 0.69538 0.70252 0.72524 0.73347 0.77530 0.81967 0.82552 0.84000 0.94538 0.94839 1.07707 1.11124 1.14831 1.16808 1.17739 1.21087 1.32550 1.32814 1.33717 1.35313 1.37465 1.39258 1.40977 1.48843 1.56904 1.57848 1.59928 1.62651 1.63269 1.66634 1.71923 1.74955 1.83985 1.87131 1.89289 1.89397 1.90551 1.92770 1.93758 1.98069 2.05083 2.05446 2.06925 2.15101 2.18791 2.20680 2.21917 2.26660 2.31752 2.33482 2.36679 2.37964 2.39268 2.46050 2.47061 2.47358 2.49161 2.54956 2.62607 2.72277 2.72620 2.93590 2.96181 3.94419 4.03640 4.05989 4.06165 4.18948 4.24481 4.27520 4.41110 4.46022 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.200706 -0.200706 -0.230406 0.236177 0.236177 0.239787 0.084414 0.235066 -0.248807 0.232531 -0.195521 0.236341 0.041308 0.226109 -0.195521 0.236341 0.041308 0.226109 1.00000 -0.2890 0.0631 0.0000 0.2958 -40.9571 -35.0494 -42.7824 2.2870 -0.0000 -0.0000 -1.3608 4.5469 -3.1861 2.2870 -0.0000 -0.0000 -13.8084 0.4372 -0.0000 -1.4643 4.7045 0.0000 14.9525 -5.1801 0.0000 0.0000 -268.0503 -323.6251 -284.8239 -13.0584 -0.0000 -2.8030 -0.0000 -0.0000 -0.0000 -97.9514 -89.4346 -103.4309 0.0000 0.0000 -5.0616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0563,-1.3029,.7626;.0563,-1.3029,-.7626;-1.309,-.8073,0;-.0639,-2.278,1.223;-.0639,-2.278,-1.223;-2.1195,-1.5263,0;-1.5263,.5552,0;-2.5317,.9635,0;-.3884,1.4313,0;-.5735,2.5017,0;.7722,.9971,.9319;1.398,1.795,1.314;.7737,-.278,1.4406;1.338,-.5186,2.3356;.7722,.9971,-.9319;1.398,1.795,-1.314;.7737,-.278,-1.4406;1.338,-.5186,-2.3356; 0.000000 1.525107 0.000000 1.640463 1.640463 0.000000 1.085011 2.215307 2.282281 0.000000 2.215307 1.085011 2.282281 2.445949 0.000000 2.316356 2.316356 1.083409 2.507250 2.507250 0.000000 2.557146 2.557146 1.379804 3.414926 3.414926 2.164366 0.000000 3.523647 3.523647 2.151980 4.253629 4.253629 2.523681 1.085113 0.000000 2.873224 2.873224 2.420544 3.919215 3.919215 3.426933 1.436078 2.193713 0.000000 3.931038 3.931038 3.389762 4.959916 4.959916 4.314432 2.167137 2.490065 1.086220 0.000000 2.414832 2.945136 2.907880 3.392700 4.008621 3.949393 2.519285 3.432945 1.550467 2.223249 0.000000 3.420722 3.963490 3.978245 4.328388 5.016252 5.012985 3.437319 4.226141 2.247245 2.472371 1.083621 0.000000 1.422942 2.533565 2.587068 2.179182 3.434557 3.464646 2.838946 3.813420 2.519468 3.408353 1.372902 2.168709 0.000000 2.175408 3.443334 3.541892 2.509738 4.210038 4.292403 3.848720 4.756723 3.498285 4.269783 2.142002 2.529867 1.085083 0.000000 2.945136 2.414832 2.907880 4.008621 3.392700 3.949393 2.519285 3.432945 1.550467 2.223249 1.863748 2.464160 2.693465 3.646121 0.000000 3.963490 3.420722 3.978245 5.016252 4.328388 5.012985 3.437319 4.226141 2.247245 2.472371 2.464160 2.627957 3.503578 4.321581 1.083621 0.000000 2.533565 1.422942 2.587068 3.434557 2.179182 3.464646 2.838946 3.813420 2.519468 3.408353 2.693465 3.503578 2.881233 3.825749 1.372902 2.168709 0.000000 3.443334 2.175408 3.541892 4.210038 2.509738 4.292403 3.848720 4.756723 3.498285 4.269783 3.646121 4.321581 3.825749 4.671247 2.142002 2.529867 1.085083 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0548,-1.3031,.7626;.0548,-1.3031,-.7626;-1.31,-.8059,0;-.0666,-2.278,1.223;-.0666,-2.278,-1.223;-2.1213,-1.5239,0;-1.5257,.5569,0;-2.5306,.9664,0;-.3868,1.4317,0;-.5706,2.5022,0;.7733,.9962,.9319;1.4,1.7933,1.314;.7733,-.279,1.4406;1.3374,-.5202,2.3356;.7733,.9962,-.9319;1.4,1.7933,-1.314;.7733,-.279,-1.4406;1.3374,-.5202,-2.3356; 2.5683233 2.2204026 2.1503099 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 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') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120187698. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 1.29D-01 1.40D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 1.11D-02 3.96D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 4.26D-04 3.47D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 5.05D-06 4.17D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.40D-08 1.66D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.92D-11 4.53D-07. 10 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 2.40D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 226 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.001841479 -0.004743723 0.001277064 -0.001841479 -0.004743723 -0.001277064 0.000324880 -0.007537143 0.000000000 -0.000154185 -0.002941031 0.001610012 -0.000154185 -0.002941031 -0.001610012 -0.002476276 -0.002149108 0.000000000 -0.008911263 0.006079944 0.000000000 -0.002572714 0.001145160 -0.000000000 0.001376680 0.004389633 -0.000000000 -0.000753671 0.003373714 -0.000000000 0.001630138 0.008345576 -0.001745615 0.001868360 0.002190078 0.001110531 0.003601815 -0.004774488 0.007813029 0.001401533 -0.000727512 0.002566742 0.001630138 0.008345576 0.001745615 0.001868360 0.002190078 -0.001110531 0.003601815 -0.004774488 -0.007813029 0.001401533 -0.000727512 -0.002566742 0.008911263 0.003559550 11 -348.020563683 PT795.300S Fri Mar 1 13:10:56 2024 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.035470 0.035470 0.009381 0.319480 -0.016276 0.040820 0.267417 0.040820 0.267417 1.00000 -10.41101 -10.40924 -10.40901 -10.40793 -10.40789 -10.40579 -10.40154 -10.38006 -10.38005 -1.10530 -1.01228 -0.95451 -0.95346 -0.84008 -0.81351 -0.80544 -0.73489 -0.68806 -0.68012 -0.66677 -0.64345 -0.64304 -0.63670 -0.56207 -0.56147 -0.55365 -0.54934 -0.54613 -0.49607 -0.46779 -0.39600 -0.24969 -0.21030 -0.11517 -0.10175 -0.05060 -0.04810 -0.03607 -0.02694 -0.02074 -0.00459 0.02505 0.02904 0.03771 0.04772 0.06454 0.06482 0.08540 0.09125 0.09954 0.21350 0.22935 0.24739 0.25372 0.27903 0.33349 0.33360 0.34073 0.34642 0.37216 0.38311 0.39134 0.40746 0.45596 0.45729 0.46880 0.47590 0.47599 0.48372 0.49648 0.52645 0.61255 0.61874 0.63201 0.65619 0.66640 0.66687 0.68045 0.68467 0.68705 0.69109 0.69512 0.69851 0.72388 0.73107 0.77173 0.81668 0.82216 0.83804 0.94221 0.94574 1.07224 1.10521 1.14124 1.16353 1.17419 1.20676 1.31717 1.32142 1.33101 1.34969 1.36981 1.38712 1.40493 1.47873 1.55788 1.57125 1.58841 1.61922 1.62635 1.65892 1.71417 1.73792 1.82981 1.86330 1.88221 1.88779 1.89658 1.91205 1.92465 1.97552 2.03534 2.03803 2.05229 2.13737 2.17494 2.19428 2.21105 2.25892 2.30108 2.32871 2.35245 2.36505 2.38502 2.44881 2.45266 2.46323 2.48204 2.53692 2.60704 2.71053 2.71410 2.90916 2.93391 3.92258 4.02961 4.05171 4.05770 4.18684 4.23810 4.27001 4.40287 4.45049 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.198038 -0.198038 -0.228820 0.236087 0.236087 0.239620 0.079473 0.236055 -0.246703 0.232325 -0.192840 0.236511 0.035418 0.226887 -0.192840 0.236511 0.035418 0.226887 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 136.153 3.424 155.441 0.000 -0.000 133.036 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2940 0.0680 -0.0000 0.3017 -40.9385 -34.9747 -42.7327 2.2967 0.0000 -0.0000 -1.3898 4.5739 -3.1841 2.2967 0.0000 -0.0000 -14.1887 0.4379 -0.0000 -1.4932 4.9205 0.0000 15.3635 -5.3804 -0.0000 -0.0000 -270.8776 -327.4622 -288.4456 -13.3589 0.0000 -2.6829 -0.0000 0.0000 -0.0000 -99.0048 -90.5430 -104.7656 -0.0000 -0.0000 -5.1718 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -348.0205637 9.709E-9 1.251E-4 -1.0372371,3.4045259,-2.3672888,1.7024689,0.,0. CS [SG(C3H3),X(C6H6)] -0.1156956 0.0266084 0. -0.000075099 -0.000172433 0.000040563 -0.000075099 -0.000172433 -0.000040563 0.000009518 -0.000318170 -0.000000000 -0.000004220 -0.000038383 0.000020851 -0.000004220 -0.000038383 -0.000020851 -0.000032292 -0.000028006 0.000000000 -0.000310769 0.000209266 0.000000000 -0.000028716 0.000014573 -0.000000000 0.000122618 0.000178314 0.000000000 -0.000006607 0.000046377 -0.000000000 0.000043054 0.000328993 -0.000059109 0.000023499 0.000026653 0.000012217 0.000121203 -0.000187245 0.000265890 0.000014686 -0.000008761 0.000029750 0.000043054 0.000328993 0.000059109 0.000023499 0.000026653 -0.000012217 0.000121203 -0.000187245 -0.000265890 0.000014686 -0.000008761 -0.000029750 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0563,-1.3029,.7626;.0563,-1.3029,-.7626;-1.309,-.8073,0;-.0639,-2.278,1.223;-.0639,-2.278,-1.223;-2.1195,-1.5263,0;-1.5263,.5552,0;-2.5317,.9635,0;-.3884,1.4313,0;-.5735,2.5017,0;.7722,.9971,.9319;1.398,1.795,1.314;.7737,-.278,1.4406;1.338,-.5186,2.3356;.7722,.9971,-.9319;1.398,1.795,-1.314;.7737,-.278,-1.4406;1.338,-.5186,-2.3356; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RB3LYP 6-31G(d) Freq #N 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 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0563,-1.3029,.7626;.0563,-1.3029,-.7626;-1.309,-.8073,0;-.0639,-2.278,1.223;-.0639,-2.278,-1.223;-2.1195,-1.5263,0;-1.5263,.5552,0;-2.5317,.9635,0;-.3884,1.4313,0;-.5735,2.5017,0;.7722,.9971,.9319;1.398,1.795,1.314;.7737,-.278,1.4406;1.338,-.5186,2.3356;.7722,.9971,-.9319;1.398,1.795,-1.314;.7737,-.278,-1.4406;1.338,-.5186,-2.3356; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5251 1.6405 1.085 1.4229 1.6405 1.085 1.4229 1.0834 1.3798 1.0851 1.4361 1.0862 1.5505 1.5505 1.0836 1.3729 1.0851 1.0836 1.3729 1.0851 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1093 118.4585 112.1198 115.0544 120.0624 115.1093 118.4585 112.1198 115.0544 120.0624 114.9712 115.431 114.9712 115.431 122.5099 121.1656 118.5307 120.3037 117.7846 114.9792 114.9792 113.7954 113.7954 73.8871 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.0391 152.0391 0.0 -3.5435 147.8483 -145.4414 5.9504 37.786 -140.4362 -32.9285 148.8492 -171.5907 10.1871 3.5435 -147.8483 145.4414 -5.9504 -37.786 140.4362 32.9285 -148.8492 171.5907 -10.1871 -149.0216 30.9784 149.0216 -30.9784 0.0 180.0 180.0 -41.5328 41.5328 0.0 138.4672 -138.4672 -152.3489 13.9502 -12.2229 154.0762 97.1433 -96.5576 152.3489 -13.9502 12.2229 -154.0762 -97.1433 96.5576 23.296 -158.5018 -171.5054 6.6968 -23.296 158.5018 171.5054 -6.6968 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|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. saddle point 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. -0.01265 0.00407 0.01056 0.01234 0.01256 0.01716 0.01846 0.01897 0.02071 0.02111 0.02319 0.02672 0.02915 0.03127 0.05151 0.05636 0.06269 0.06501 0.06778 0.09982 0.10180 0.10526 0.10862 0.10936 0.11347 0.12771 0.14073 0.14438 0.16458 0.17561 0.21083 0.21980 0.28777 0.30285 0.35333 0.35849 0.36396 0.36601 0.36673 0.36725 0.36842 0.37023 0.37043 0.37169 0.37216 0.39710 0.43997 0.50935 A24 D38 D44 D50 D54 1 -0.32329 -0.29490 0.29490 0.22946 -0.22946 D49 D53 D42 D48 D39 Angle between quadratic step and forces= 21.32 degrees. 1 2 0.00027271 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.88203 3.10003 2.05037 2.68897 3.10003 2.05037 2.68897 2.04735 2.60745 2.05057 2.71379 2.05266 2.92996 2.92996 2.04775 2.59441 2.05051 2.04775 2.59441 2.05051 2.00904 2.06749 1.95686 2.00808 2.09548 2.00904 2.06749 1.95686 2.00808 2.09548 2.00663 2.01465 2.00663 2.01465 2.13820 2.11474 2.06875 2.09970 2.05573 2.00677 2.00677 1.98610 1.98610 1.28957 2.02422 2.07558 2.15627 2.08503 2.08925 2.10848 2.02422 2.07558 2.15627 2.08503 2.08925 2.10848 -0.00000 -2.65358 2.65358 0.00000 -0.06185 2.58044 -2.53843 0.10385 0.65949 -2.45107 -0.57471 2.59791 -2.99482 0.17780 0.06185 -2.58044 2.53843 -0.10385 -0.65949 2.45107 0.57471 -2.59791 2.99482 -0.17780 -2.60092 0.54067 2.60092 -0.54067 -0.00000 3.14159 3.14159 -0.72488 0.72488 0.00000 2.41671 -2.41671 -2.65899 0.24348 -0.21333 2.68914 1.69547 -1.68525 2.65899 -0.24348 0.21333 -2.68914 -1.69547 1.68525 0.40659 -2.76638 -2.99333 0.11688 -0.40659 2.76638 2.99333 -0.11688 0.00016 0.00008 0.00004 0.00027 0.00008 0.00004 0.00027 0.00004 0.00040 0.00003 0.00030 0.00005 0.00012 0.00012 0.00004 0.00041 0.00003 0.00004 0.00041 0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 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 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -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 0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -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 0.00000 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 0.00067 0.00022 0.00011 0.00055 0.00022 0.00011 0.00055 0.00012 0.00082 0.00006 0.00076 0.00013 0.00028 0.00028 0.00010 0.00081 0.00008 0.00010 0.00081 0.00008 -0.00003 0.00002 0.00004 0.00009 -0.00003 -0.00003 0.00002 0.00004 0.00009 -0.00003 -0.00000 0.00009 -0.00000 0.00009 -0.00015 0.00012 -0.00021 0.00010 -0.00009 0.00006 0.00006 0.00000 0.00000 0.00002 0.00005 0.00004 -0.00008 -0.00010 0.00007 0.00003 0.00005 0.00004 -0.00008 -0.00010 0.00007 0.00003 0.00000 0.00010 -0.00010 -0.00000 0.00012 -0.00004 0.00001 -0.00016 0.00001 -0.00007 0.00007 -0.00001 -0.00009 -0.00017 -0.00012 0.00004 -0.00001 0.00016 -0.00001 0.00007 -0.00007 0.00001 0.00009 0.00017 0.00012 0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00006 -0.00000 0.00008 0.00002 0.00010 0.00000 -0.00008 -0.00002 -0.00010 0.00067 0.00022 0.00011 0.00055 0.00022 0.00011 0.00055 0.00012 0.00082 0.00006 0.00076 0.00013 0.00028 0.00028 0.00010 0.00081 0.00008 0.00010 0.00081 0.00008 -0.00003 0.00002 0.00004 0.00009 -0.00003 -0.00003 0.00002 0.00004 0.00009 -0.00003 -0.00000 0.00009 -0.00000 0.00009 -0.00015 0.00012 -0.00021 0.00010 -0.00009 0.00006 0.00006 0.00000 0.00000 0.00002 0.00005 0.00004 -0.00008 -0.00010 0.00007 0.00003 0.00005 0.00004 -0.00008 -0.00010 0.00007 0.00003 0.00000 0.00010 -0.00010 0.00000 0.00012 -0.00004 0.00001 -0.00016 0.00001 -0.00007 0.00007 -0.00001 -0.00009 -0.00017 -0.00012 0.00004 -0.00001 0.00016 -0.00001 0.00007 -0.00007 0.00001 0.00009 0.00017 0.00012 0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00006 -0.00000 0.00008 0.00002 0.00010 0.00000 -0.00008 -0.00002 -0.00010 2.88270 3.10024 2.05049 2.68953 3.10024 2.05049 2.68953 2.04746 2.60827 2.05063 2.71455 2.05279 2.93024 2.93024 2.04784 2.59522 2.05058 2.04784 2.59522 2.05058 2.00901 2.06751 1.95690 2.00817 2.09546 2.00901 2.06751 1.95690 2.00817 2.09546 2.00662 2.01474 2.00662 2.01474 2.13805 2.11486 2.06854 2.09979 2.05564 2.00682 2.00682 1.98611 1.98611 1.28959 2.02426 2.07562 2.15620 2.08493 2.08932 2.10851 2.02426 2.07562 2.15620 2.08493 2.08932 2.10851 0.00000 -2.65349 2.65349 0.00000 -0.06172 2.58040 -2.53842 0.10370 0.65950 -2.45114 -0.57464 2.59790 -2.99491 0.17763 0.06172 -2.58040 2.53842 -0.10370 -0.65950 2.45114 0.57464 -2.59790 2.99491 -0.17763 -2.60079 0.54080 2.60079 -0.54080 0.00000 3.14159 3.14159 -0.72492 0.72492 0.00000 2.41668 -2.41668 -2.65898 0.24348 -0.21340 2.68907 1.69541 -1.68530 2.65898 -0.24348 0.21340 -2.68907 -1.69541 1.68530 0.40659 -2.76630 -2.99331 0.11698 -0.40659 2.76630 2.99331 -0.11698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000086 0.000780 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.977147e-07 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 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5251 1.6405 1.085 1.4229 1.6405 1.085 1.4229 1.0834 1.3798 1.0851 1.4361 1.0862 1.5505 1.5505 1.0836 1.3729 1.0851 1.0836 1.3729 1.0851 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1093 118.4585 112.1198 115.0544 120.0624 115.1093 118.4585 112.1198 115.0544 120.0624 114.9712 115.431 114.9712 115.431 122.5099 121.1656 118.5307 120.3037 117.7846 114.9792 114.9792 113.7954 113.7954 73.8871 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 115.9791 118.9222 123.5454 119.4635 119.7052 120.807 -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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.0391 152.0391 0.0 -3.5435 147.8483 -145.4414 5.9504 37.786 -140.4362 -32.9285 148.8492 -171.5907 10.1871 3.5435 -147.8483 145.4414 -5.9504 -37.786 140.4362 32.9285 -148.8492 171.5907 -10.1871 -149.0216 30.9784 149.0216 -30.9784 0.0 180.0 180.0 -41.5328 41.5328 0.0 138.4672 -138.4672 -152.3489 13.9502 -12.2229 154.0762 97.1433 -96.5576 152.3489 -13.9502 12.2229 -154.0762 -97.1433 96.5576 23.296 -158.5018 -171.5054 6.6968 -23.296 158.5018 171.5054 -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|-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) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 432.1854320030 18 18 12 2.25e+00 60 F 0.000000 1.525107 0.000000 1.640463 1.640463 0.000000 1.085011 2.215307 2.282281 0.000000 2.215307 1.085011 2.282281 2.445949 0.000000 2.316356 2.316356 1.083409 2.507250 2.507250 0.000000 2.557146 2.557146 1.379804 3.414926 3.414926 2.164366 0.000000 3.523647 3.523647 2.151980 4.253629 4.253629 2.523681 1.085113 0.000000 2.873224 2.873224 2.420544 3.919215 3.919215 3.426933 1.436078 2.193713 0.000000 3.931038 3.931038 3.389762 4.959916 4.959916 4.314432 2.167137 2.490065 1.086220 0.000000 2.414832 2.945136 2.907880 3.392700 4.008621 3.949393 2.519285 3.432945 1.550467 2.223249 0.000000 3.420722 3.963490 3.978245 4.328388 5.016252 5.012985 3.437319 4.226141 2.247245 2.472371 1.083621 0.000000 1.422942 2.533565 2.587068 2.179182 3.434557 3.464646 2.838946 3.813420 2.519468 3.408353 1.372902 2.168709 0.000000 2.175408 3.443334 3.541892 2.509738 4.210038 4.292403 3.848720 4.756723 3.498285 4.269783 2.142002 2.529867 1.085083 0.000000 2.945136 2.414832 2.907880 4.008621 3.392700 3.949393 2.519285 3.432945 1.550467 2.223249 1.863748 2.464160 2.693465 3.646121 0.000000 3.963490 3.420722 3.978245 5.016252 4.328388 5.012985 3.437319 4.226141 2.247245 2.472371 2.464160 2.627957 3.503578 4.321581 1.083621 0.000000 2.533565 1.422942 2.587068 3.434557 2.179182 3.464646 2.838946 3.813420 2.519468 3.408353 2.693465 3.503578 2.881233 3.825749 1.372902 2.168709 0.000000 3.443334 2.175408 3.541892 4.210038 2.509738 4.292403 3.848720 4.756723 3.498285 4.269783 3.646121 4.321581 3.825749 4.671247 2.142002 2.529867 1.085083 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0548,-1.3031,.7626;.0548,-1.3031,-.7626;-1.31,-.8059,0;-.0666,-2.278,1.223;-.0666,-2.278,-1.223;-2.1213,-1.5239,0;-1.5257,.5569,0;-2.5306,.9664,0;-.3868,1.4317,0;-.5706,2.5022,0;.7733,.9962,.9319;1.4,1.7933,1.314;.7733,-.279,1.4406;1.3374,-.5202,2.3356;.7733,.9962,-.9319;1.4,1.7933,-1.314;.7733,-.279,-1.4406;1.3374,-.5202,-2.3356; 2.5683233 2.2204026 2.1503099 (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(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 -348.020563683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120187698. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 1.20D+02 8.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 2.82D+01 1.26D+00. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 5.35D-01 1.18D-01. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 4.31D-03 7.96D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.05D-05 3.60D-04. 37 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.20D-08 1.15D-05. 7 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 1.29D-11 3.92D-07. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 1.31D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 242 with 39 vectors. Isotropic polarizability for W= 0.000000 79.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT609S Fri Mar 1 13:11:09 2024 -10.41101 -10.40924 -10.40901 -10.40793 -10.40789 -10.40579 -10.40154 -10.38006 -10.38005 -1.10530 -1.01228 -0.95451 -0.95346 -0.84008 -0.81351 -0.80544 -0.73489 -0.68806 -0.68012 -0.66677 -0.64345 -0.64304 -0.63670 -0.56207 -0.56147 -0.55365 -0.54934 -0.54613 -0.49607 -0.46779 -0.39600 -0.24969 -0.21030 -0.11517 -0.10175 -0.05060 -0.04810 -0.03607 -0.02694 -0.02074 -0.00459 0.02505 0.02904 0.03771 0.04772 0.06454 0.06482 0.08540 0.09125 0.09954 0.21350 0.22935 0.24739 0.25372 0.27903 0.33349 0.33360 0.34073 0.34642 0.37216 0.38311 0.39134 0.40746 0.45596 0.45729 0.46880 0.47590 0.47599 0.48372 0.49648 0.52645 0.61255 0.61874 0.63201 0.65619 0.66640 0.66687 0.68045 0.68467 0.68705 0.69109 0.69512 0.69851 0.72388 0.73107 0.77173 0.81668 0.82216 0.83804 0.94221 0.94574 1.07224 1.10521 1.14124 1.16353 1.17419 1.20676 1.31717 1.32142 1.33101 1.34969 1.36981 1.38712 1.40493 1.47873 1.55788 1.57125 1.58841 1.61922 1.62635 1.65892 1.71417 1.73792 1.82981 1.86330 1.88221 1.88779 1.89658 1.91205 1.92465 1.97552 2.03534 2.03803 2.05229 2.13737 2.17494 2.19428 2.21105 2.25892 2.30107 2.32871 2.35245 2.36505 2.38502 2.44881 2.45266 2.46323 2.48204 2.53692 2.60704 2.71053 2.71410 2.90916 2.93391 3.92258 4.02961 4.05171 4.05770 4.18684 4.23810 4.27001 4.40287 4.45049 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.198038 -0.198038 -0.228820 0.236087 0.236087 0.239620 0.079473 0.236055 -0.246703 0.232326 -0.192841 0.236511 0.035418 0.226887 -0.192841 0.236511 0.035418 0.226887 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.038049 0.038049 0.010800 0.315528 -0.014378 0.043670 0.262306 0.043670 0.262306 1.00000 76.311 3.504 87.008 -0.000 0.000 74.953 139.473 3.153 158.632 -0.000 0.000 136.046 -299.3253 -15.3722 -14.8681 -11.4182 -0.0007 -0.0004 -0.0004 233.7385 393.7075 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 A'|A"|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A'|A'|A"|A'|A"|A"|A'|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A' -299.3253 233.7385 393.7075 478.8535 483.8037 497.9402 519.3206 577.1977 622.9779 666.1042 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