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)] RB1LYP 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B1LYP/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/B1LYP/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B1LYP/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=-8,140=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=-8/1,2,3 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 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01214 0.00489 0.01108 0.01302 0.01305 0.01754 0.01921 0.01946 0.02148 0.02180 0.02385 0.02735 0.03001 0.03310 0.05386 0.05791 0.06435 0.06646 0.07000 0.10311 0.10433 0.10866 0.11185 0.11198 0.11622 0.13236 0.14647 0.14879 0.16906 0.18196 0.22115 0.22935 0.30249 0.32328 0.36929 0.37201 0.37564 0.37591 0.37637 0.37682 0.37996 0.38045 0.38062 0.38705 0.38866 0.42413 0.47144 0.53500 A24 D38 D44 D54 D50 1 -0.31666 -0.29163 0.29163 -0.23193 0.23193 D49 D53 D48 D42 D45 1 2 0.00020452 0.00000004 0.00000005 0.00000004 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 2.88662 3.09926 2.04806 2.68564 3.09926 2.04806 2.68564 2.04520 2.60781 2.04840 2.70979 2.05020 2.93295 2.93295 2.04554 2.59727 2.04828 2.04554 2.59727 2.04828 2.00861 2.06529 1.95809 2.00836 2.09687 2.00861 2.06529 1.95809 2.00836 2.09687 2.00538 2.01568 2.00538 2.01568 2.13789 2.11438 2.06910 2.09970 2.05993 2.00915 2.00915 1.98678 1.98678 1.27114 2.02291 2.07417 2.15396 2.08335 2.09105 2.10840 2.02291 2.07417 2.15396 2.08335 2.09105 2.10840 0.00000 -2.65147 2.65147 -0.00000 -0.06081 2.58041 -2.54164 0.09958 0.65401 -2.45818 -0.57850 2.59249 -3.00311 0.16788 0.06081 -2.58041 2.54164 -0.09958 -0.65401 2.45818 0.57850 -2.59249 3.00311 -0.16788 -2.59952 0.54207 2.59952 -0.54207 0.00000 3.14159 3.14159 -0.71501 0.71501 -0.00000 2.42658 -2.42658 -2.65581 0.22550 -0.19926 2.68204 1.70348 -1.69840 2.65581 -0.22550 0.19926 -2.68204 -1.70348 1.69840 0.42189 -2.74940 -3.00072 0.11117 -0.42189 2.74940 3.00072 -0.11117 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00016 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.00005 0.00002 0.00006 0.00001 -0.00006 0.00002 0.00008 0.00008 0.00002 0.00011 0.00002 0.00002 0.00011 0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00005 0.00005 -0.00005 0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00010 0.00008 0.00008 0.00002 0.00002 -0.00053 -0.00004 -0.00003 -0.00006 -0.00006 0.00006 0.00000 -0.00004 -0.00003 -0.00006 -0.00006 0.00006 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00003 -0.00001 -0.00010 -0.00014 -0.00016 -0.00022 -0.00011 -0.00017 -0.00025 -0.00032 -0.00003 0.00001 0.00010 0.00014 0.00016 0.00022 0.00011 0.00017 0.00025 0.00032 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00028 -0.00028 0.00000 0.00028 -0.00028 0.00004 -0.00050 0.00033 -0.00021 0.00016 -0.00038 -0.00004 0.00050 -0.00033 0.00021 -0.00016 0.00038 0.00044 0.00051 -0.00014 -0.00008 -0.00044 -0.00051 0.00014 0.00008 0.00011 -0.00010 -0.00003 -0.00005 -0.00010 -0.00003 -0.00005 -0.00002 0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00010 -0.00002 -0.00002 0.00010 -0.00002 -0.00000 -0.00006 0.00001 0.00003 0.00004 -0.00000 -0.00006 0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00002 -0.00008 -0.00013 0.00002 0.00020 0.00007 0.00025 -0.00004 0.00014 -0.00004 0.00002 0.00008 0.00013 -0.00002 -0.00020 -0.00007 -0.00025 0.00004 -0.00014 0.00005 0.00005 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 0.00012 -0.00012 -0.00000 0.00012 -0.00012 -0.00013 -0.00019 -0.00001 -0.00007 -0.00007 -0.00013 0.00013 0.00019 0.00001 0.00007 0.00007 0.00013 0.00010 -0.00008 0.00004 -0.00015 -0.00010 0.00008 -0.00004 0.00015 0.00027 -0.00010 -0.00001 -0.00010 -0.00010 -0.00001 -0.00010 0.00000 0.00013 -0.00001 -0.00010 -0.00001 0.00005 0.00005 -0.00000 0.00021 -0.00001 -0.00000 0.00021 -0.00001 -0.00001 -0.00013 0.00006 0.00003 0.00007 -0.00001 -0.00013 0.00006 0.00003 0.00007 -0.00005 0.00007 -0.00005 0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00013 0.00011 0.00011 0.00005 0.00005 -0.00075 -0.00004 -0.00003 -0.00008 -0.00007 0.00008 -0.00001 -0.00004 -0.00003 -0.00008 -0.00007 0.00008 -0.00001 0.00000 0.00012 -0.00012 -0.00000 0.00006 -0.00003 -0.00018 -0.00027 -0.00014 -0.00002 -0.00004 0.00008 -0.00029 -0.00018 -0.00006 0.00003 0.00018 0.00027 0.00014 0.00002 0.00004 -0.00008 0.00029 0.00018 0.00009 0.00009 -0.00009 -0.00009 -0.00000 0.00000 0.00000 0.00040 -0.00040 0.00000 0.00040 -0.00040 -0.00009 -0.00070 0.00032 -0.00028 0.00009 -0.00051 0.00009 0.00070 -0.00032 0.00028 -0.00009 0.00051 0.00054 0.00042 -0.00011 -0.00022 -0.00054 -0.00042 0.00011 0.00022 2.88688 3.09916 2.04805 2.68554 3.09916 2.04805 2.68554 2.04520 2.60794 2.04839 2.70969 2.05019 2.93300 2.93300 2.04554 2.59747 2.04827 2.04554 2.59747 2.04827 2.00860 2.06516 1.95815 2.00839 2.09694 2.00860 2.06516 1.95815 2.00839 2.09694 2.00533 2.01575 2.00533 2.01575 2.13784 2.11439 2.06907 2.09973 2.06006 2.00926 2.00926 1.98683 1.98683 1.27039 2.02287 2.07414 2.15389 2.08328 2.09113 2.10839 2.02287 2.07414 2.15389 2.08328 2.09113 2.10839 0.00000 -2.65135 2.65135 -0.00000 -0.06075 2.58039 -2.54182 0.09931 0.65387 -2.45821 -0.57854 2.59257 -3.00340 0.16771 0.06075 -2.58039 2.54182 -0.09931 -0.65387 2.45821 0.57854 -2.59257 3.00340 -0.16771 -2.59943 0.54217 2.59943 -0.54217 0.00000 3.14159 3.14159 -0.71461 0.71461 0.00000 2.42698 -2.42698 -2.65590 0.22480 -0.19894 2.68176 1.70357 -1.69891 2.65590 -0.22480 0.19894 -2.68176 -1.70357 1.69891 0.42243 -2.74898 -3.00083 0.11095 -0.42243 2.74898 3.00083 -0.11095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000982 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.453120e-08 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 1.5275 1.6401 1.0838 1.4212 1.6401 1.0838 1.4212 1.0823 1.38 1.084 1.434 1.0849 1.5521 1.5521 1.0825 1.3744 1.0839 1.0825 1.3744 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 18 115.0849 118.3322 112.1903 115.0704 120.1415 115.0849 118.3322 112.1903 115.0704 120.1415 114.8998 115.49 114.8998 115.49 122.4923 121.1449 118.551 120.3041 118.025 115.1161 115.1161 113.8341 113.8341 72.8312 115.904 118.8414 123.413 119.3674 119.8081 120.8027 115.904 118.8414 123.413 119.3674 119.8081 120.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -151.9182 151.9182 0.0 -3.4843 147.8468 -145.6254 5.7057 37.4718 -140.8436 -33.1456 148.539 -172.0655 9.6191 3.4843 -147.8468 145.6254 -5.7057 -37.4718 140.8436 33.1456 -148.539 172.0655 -9.6191 -148.9415 31.0585 148.9415 -31.0585 0.0 180.0 180.0 -40.9673 40.9673 0.0 139.0327 -139.0327 -152.1668 12.92 -11.417 153.6697 97.6021 -97.3112 152.1668 -12.92 11.417 -153.6697 -97.6021 97.3112 24.1726 -157.5291 -171.9287 6.3695 -24.1726 157.5291 171.9287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.47879 -10.47705 -10.47678 -10.47580 -10.47575 -10.47317 -10.46923 -10.44679 -10.44677 -1.12778 -1.03083 -0.97191 -0.97118 -0.85380 -0.82645 -0.81869 -0.74711 -0.69687 -0.68893 -0.67697 -0.65333 -0.65264 -0.64644 -0.56957 -0.56704 -0.56153 -0.55589 -0.55321 -0.50044 -0.47240 -0.39738 -0.23535 -0.19554 -0.09752 -0.09019 -0.03578 -0.03270 -0.02182 -0.01377 -0.00537 0.01109 0.04128 0.04527 0.05399 0.06326 0.08182 0.08521 0.10511 0.10826 0.11867 0.23077 0.24658 0.26996 0.27664 0.29024 0.34867 0.35238 0.35769 0.36622 0.39256 0.40496 0.40774 0.42328 0.47800 0.47875 0.49108 0.49444 0.49974 0.50405 0.51847 0.54565 0.63185 0.63811 0.65253 0.67689 0.68738 0.68832 0.70041 0.70898 0.70928 0.71120 0.71403 0.72189 0.74337 0.75176 0.79473 0.83684 0.84317 0.85746 0.96376 0.96679 1.09648 1.13092 1.16729 1.18737 1.19678 1.23096 1.34619 1.34890 1.35750 1.37484 1.39558 1.41464 1.43095 1.51054 1.59151 1.60112 1.62215 1.64898 1.65548 1.68922 1.74247 1.77278 1.86296 1.89485 1.91643 1.91738 1.92943 1.95126 1.96136 2.00406 2.07527 2.07864 2.09365 2.17563 2.21231 2.23142 2.24372 2.29040 2.34320 2.35895 2.39134 2.40508 2.41703 2.48596 2.49622 2.49960 2.51706 2.57554 2.65224 2.74955 2.75280 2.96297 2.98875 3.97320 4.06502 4.08898 4.09064 4.21838 4.27399 4.30446 4.44045 4.48959 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 -0.200300 -0.200300 -0.232678 0.236831 0.236831 0.240332 0.084500 0.236500 -0.248766 0.233327 -0.196284 0.237006 0.039122 0.227019 -0.196284 0.237006 0.039122 0.227019 1.00000 -0.3044 0.0696 0.0000 0.3123 -41.0445 -35.1454 -42.9017 2.2705 0.0000 -0.0000 -1.3473 4.5518 -3.2045 2.2705 0.0000 -0.0000 -13.8700 0.4334 -0.0000 -1.4611 4.7478 0.0000 14.9191 -5.1837 0.0000 0.0000 -268.5980 -324.2892 -285.5839 -13.1675 0.0000 -2.8050 -0.0000 -0.0000 -0.0000 -98.1410 -89.6501 -103.6638 0.0000 0.0000 -5.0875 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:.0557,-1.3026,.7638;.0557,-1.3026,-.7638;-1.3085,-.8072,0;-.0633,-2.277,1.2232;-.0633,-2.277,-1.2232;-2.1174,-1.5261,0;-1.5276,.5553,0;-2.5326,.9615,0;-.3928,1.432,0;-.5749,2.5015,0;.7772,.995,.9214;1.3998,1.7927,1.3057;.774,-.2785,1.4382;1.3338,-.5146,2.3359;.7772,.995,-.9214;1.3998,1.7927,-1.3057;.774,-.2785,-1.4382;1.3338,-.5146,-2.3359; 0.000000 1.527531 0.000000 1.640060 1.640060 0.000000 1.083785 2.216232 2.281893 0.000000 2.216232 1.083785 2.281893 2.446495 0.000000 2.314255 2.314255 1.082274 2.505883 2.505883 0.000000 2.557773 2.557773 1.379994 3.415006 3.415006 2.163403 0.000000 3.522636 3.522636 2.150976 4.252217 4.252217 2.522052 1.083965 0.000000 2.874486 2.874486 2.419126 3.919332 3.919332 3.424124 1.433958 2.190854 0.000000 3.930979 3.930979 3.389013 4.959018 4.959018 4.312904 2.166849 2.490769 1.084921 0.000000 2.413416 2.939283 2.906338 3.391663 4.001446 3.947652 2.520796 3.435807 1.552053 2.224135 0.000000 3.417846 3.958635 3.974795 4.325501 5.009884 5.009038 3.435925 4.226002 2.246878 2.471166 1.082453 0.000000 1.421178 2.532516 2.585504 2.177424 3.431972 3.462027 2.839250 3.813125 2.521090 3.408339 1.374414 2.167770 0.000000 2.173950 3.444163 3.538862 2.509136 4.210120 4.288417 3.845616 4.752293 3.496689 4.265750 2.142331 2.527740 1.083900 0.000000 2.939283 2.413416 2.906338 4.001446 3.391663 3.947652 2.520796 3.435807 1.552053 2.224135 1.842716 2.446206 2.681328 3.632939 0.000000 3.958635 3.417846 3.974795 5.009884 4.325501 5.009038 3.435925 4.226002 2.246878 2.471166 2.446206 2.611481 3.494433 4.311565 1.082453 0.000000 2.532516 1.421178 2.585504 3.431972 2.177424 3.462027 2.839250 3.813125 2.521090 3.408339 2.681328 3.494433 2.876465 3.822681 1.374414 2.167770 0.000000 3.444163 2.173950 3.538862 4.210120 2.509136 4.288417 3.845616 4.752293 3.496689 4.265750 3.632939 4.311565 3.822681 4.671725 2.142331 2.527740 1.083900 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:.0585,-1.3023,.7638;.0585,-1.3023,-.7638;-1.3069,-.8102,0;-.058,-2.2769,1.2232;-.058,-2.2769,-1.2232;-2.114,-1.5312,0;-1.5294,.5517,0;-2.5354,.9554,0;-.3968,1.4312,0;-.5816,2.5003,0;.7743,.9972,.9214;1.3949,1.7965,1.3057;.7743,-.2764,1.4382;1.3347,-.5111,2.3359;.7743,.9972,-.9214;1.3949,1.7965,-1.3057;.7743,-.2764,-1.4382;1.3347,-.5111,-2.3359; 2.5736347 2.2191931 2.1569709 = 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= 1.21D-01 1.34D-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= 9.34D-03 3.37D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 4.05D-04 3.37D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 5.92D-06 4.36D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.29D-08 2.23D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 4.03D-11 7.09D-07. 11 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 6.57D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 227 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 -0.001627474 -0.005287261 0.001204961 -0.001627474 -0.005287261 -0.001204961 -0.000791348 -0.007256924 0.000000000 -0.000110675 -0.002169518 0.001269709 -0.000110675 -0.002169518 -0.001269709 -0.001892479 -0.001539106 0.000000000 -0.009249162 0.005612672 0.000000000 -0.001836096 0.000843915 -0.000000000 0.001609381 0.004925406 -0.000000000 -0.000622303 0.002559446 -0.000000000 0.001714355 0.008066713 -0.000457579 0.001392540 0.001544429 0.000824286 0.003990391 -0.004171888 0.008108437 0.001031867 -0.000555179 0.001850560 0.001714355 0.008066713 0.000457579 0.001392540 0.001544429 -0.000824286 0.003990391 -0.004171888 -0.008108437 0.001031867 -0.000555179 -0.001850560 0.009249162 0.003456412 10 -347.819132158 PT939.500S Fri Mar 1 13:10:04 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 0.036531 0.036531 0.007654 0.321000 -0.015439 0.040722 0.266140 0.040722 0.266140 1.00000 -10.48017 -10.47849 -10.47824 -10.47796 -10.47791 -10.47536 -10.47058 -10.45039 -10.45038 -1.12091 -1.02645 -0.96790 -0.96705 -0.85058 -0.82384 -0.81631 -0.74324 -0.69568 -0.68837 -0.67379 -0.65049 -0.64976 -0.64399 -0.56709 -0.56695 -0.55970 -0.55419 -0.55094 -0.49809 -0.47159 -0.39563 -0.23554 -0.19940 -0.09791 -0.08988 -0.03570 -0.03501 -0.02257 -0.01413 -0.00772 0.00830 0.03867 0.04228 0.05222 0.06188 0.07964 0.08024 0.09958 0.10461 0.11353 0.22886 0.24362 0.26420 0.27049 0.29352 0.34922 0.35161 0.35574 0.36410 0.39000 0.40027 0.40914 0.42385 0.47451 0.47578 0.48740 0.49280 0.49438 0.50086 0.51312 0.54438 0.63050 0.63734 0.65097 0.67523 0.68566 0.68618 0.70041 0.70500 0.70653 0.71000 0.71406 0.71708 0.74261 0.74964 0.79152 0.83410 0.83936 0.85238 0.96007 0.96351 1.09648 1.13000 1.16093 1.18484 1.19349 1.22628 1.34041 1.34409 1.35204 1.37297 1.39150 1.40875 1.42402 1.50325 1.58060 1.59780 1.61041 1.64247 1.65078 1.68357 1.73292 1.76261 1.85565 1.89104 1.90603 1.91328 1.92057 1.93609 1.94638 1.99230 2.06234 2.06287 2.07710 2.15867 2.20384 2.21963 2.23712 2.28433 2.33106 2.35132 2.37991 2.38860 2.40803 2.47608 2.47664 2.49075 2.50813 2.56169 2.63637 2.73704 2.74056 2.93721 2.96171 3.95220 4.05947 4.08057 4.08317 4.21515 4.27054 4.29820 4.43364 4.47691 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 -0.199942 -0.199942 -0.230474 0.236708 0.236708 0.239953 0.078248 0.236732 -0.242550 0.233537 -0.197231 0.237476 0.037160 0.228105 -0.197231 0.237476 0.037160 0.228105 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 129.446 3.405 148.697 0.000 -0.000 127.102 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2727 0.0742 -0.0000 0.2827 -41.0619 -35.0897 -42.7996 2.2825 -0.0000 -0.0000 -1.4115 4.5607 -3.1492 2.2825 -0.0000 -0.0000 -14.1978 0.4709 0.0000 -1.4768 4.9201 -0.0000 15.3502 -5.3398 0.0000 0.0000 -271.8554 -327.7128 -286.9092 -13.2872 0.0000 -2.6296 -0.0000 -0.0000 -0.0000 -99.3931 -90.6671 -104.8481 0.0000 0.0000 -5.1392 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -347.8191322 1.483E-9 1.452E-5 -1.0408926,3.3822506,-2.341358,1.7080462,0.,0. CS [SG(C3H3),X(C6H6)] -0.1072291 0.0294782 0. -0.000000268 -0.000016749 -0.000013627 -0.000000268 -0.000016749 0.000013627 -0.000004218 -0.000023993 0.000000000 -0.000004457 0.000001730 0.000001248 -0.000004457 0.000001730 -0.000001248 -0.000001271 0.000001979 -0.000000000 -0.000030479 0.000014945 0.000000000 0.000000752 0.000001058 -0.000000000 0.000059159 -0.000001312 -0.000000000 0.000000196 -0.000000330 0.000000000 -0.000028893 0.000028510 0.000018519 0.000005304 -0.000000781 -0.000010318 0.000008446 -0.000007389 0.000014969 0.000007800 -0.000001493 -0.000006006 -0.000028893 0.000028510 -0.000018519 0.000005304 -0.000000781 0.000010318 0.000008446 -0.000007389 -0.000014969 0.000007800 -0.000001493 0.000006006 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:.0557,-1.3026,.7638;.0557,-1.3026,-.7638;-1.3085,-.8072,0;-.0633,-2.277,1.2232;-.0633,-2.277,-1.2232;-2.1174,-1.5261,0;-1.5276,.5553,0;-2.5326,.9615,0;-.3928,1.432,0;-.5749,2.5015,0;.7772,.995,.9214;1.3998,1.7927,1.3057;.774,-.2785,1.4382;1.3338,-.5146,2.3359;.7772,.995,-.9214;1.3998,1.7927,-1.3057;.774,-.2785,-1.4382;1.3338,-.5146,-2.3359; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RB1LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB1LYP/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:.0557,-1.3026,.7638;.0557,-1.3026,-.7638;-1.3085,-.8072,0;-.0633,-2.277,1.2232;-.0633,-2.277,-1.2232;-2.1174,-1.5261,0;-1.5276,.5553,0;-2.5326,.9615,0;-.3928,1.432,0;-.5749,2.5015,0;.7772,.995,.9214;1.3998,1.7927,1.3057;.774,-.2785,1.4382;1.3338,-.5146,2.3359;.7772,.995,-.9214;1.3998,1.7927,-1.3057;.774,-.2785,-1.4382;1.3338,-.5146,-2.3359; 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 1.5275 1.6401 1.0838 1.4212 1.6401 1.0838 1.4212 1.0823 1.38 1.084 1.434 1.0849 1.5521 1.5521 1.0825 1.3744 1.0839 1.0825 1.3744 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.0849 118.3322 112.1903 115.0704 120.1415 115.0849 118.3322 112.1903 115.0704 120.1415 114.8998 115.49 114.8998 115.49 122.4923 121.1449 118.551 120.3041 118.025 115.1161 115.1161 113.8341 113.8341 72.8312 115.904 118.8414 123.413 119.3674 119.8081 120.8027 115.904 118.8414 123.413 119.3674 119.8081 120.8027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -151.9182 151.9182 0.0 -3.4843 147.8468 -145.6254 5.7057 37.4718 -140.8436 -33.1456 148.539 -172.0655 9.6191 3.4843 -147.8468 145.6254 -5.7057 -37.4718 140.8436 33.1456 -148.539 172.0655 -9.6191 -148.9415 31.0585 148.9415 -31.0585 0.0 180.0 180.0 -40.9673 40.9673 0.0 139.0327 -139.0327 -152.1668 12.92 -11.417 153.6697 97.6021 -97.3112 152.1668 -12.92 11.417 -153.6697 -97.6021 97.3112 24.1726 -157.5291 -171.9287 6.3695 -24.1726 157.5291 171.9287 -6.3695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01284 0.00383 0.01065 0.01243 0.01269 0.01747 0.01866 0.01931 0.02128 0.02157 0.02344 0.02654 0.02924 0.03177 0.05185 0.05695 0.06347 0.06542 0.06816 0.10075 0.10211 0.10606 0.10991 0.11043 0.11458 0.12983 0.14173 0.14537 0.16571 0.17776 0.21087 0.21949 0.29083 0.30603 0.35712 0.36218 0.36748 0.36926 0.36974 0.37064 0.37162 0.37333 0.37344 0.37483 0.37561 0.39844 0.43913 0.50981 A24 D38 D44 D50 D54 1 -0.31845 -0.29239 0.29239 0.22864 -0.22864 D49 D53 D42 D48 D39 Angle between quadratic step and forces= 108.68 degrees. 1 2 0.00019686 0.00000004 0.00000004 0.00000002 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 2.88662 3.09926 2.04806 2.68564 3.09926 2.04806 2.68564 2.04520 2.60781 2.04840 2.70979 2.05020 2.93295 2.93295 2.04554 2.59727 2.04828 2.04554 2.59727 2.04828 2.00861 2.06529 1.95809 2.00836 2.09687 2.00861 2.06529 1.95809 2.00836 2.09687 2.00538 2.01568 2.00538 2.01568 2.13789 2.11438 2.06910 2.09970 2.05993 2.00915 2.00915 1.98678 1.98678 1.27114 2.02291 2.07417 2.15396 2.08335 2.09105 2.10840 2.02291 2.07417 2.15396 2.08335 2.09105 2.10840 0.00000 -2.65147 2.65147 -0.00000 -0.06081 2.58041 -2.54164 0.09958 0.65401 -2.45818 -0.57850 2.59249 -3.00311 0.16788 0.06081 -2.58041 2.54164 -0.09958 -0.65401 2.45818 0.57850 -2.59249 3.00311 -0.16788 -2.59952 0.54207 2.59952 -0.54207 -0.00000 3.14159 3.14159 -0.71501 0.71501 0.00000 2.42658 -2.42658 -2.65581 0.22550 -0.19926 2.68204 1.70348 -1.69840 2.65581 -0.22550 0.19926 -2.68204 -1.70348 1.69840 0.42189 -2.74940 -3.00072 0.11117 -0.42189 2.74940 3.00072 -0.11117 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00011 -0.00001 -0.00009 -0.00011 -0.00001 -0.00009 0.00000 0.00013 -0.00001 -0.00009 -0.00001 0.00004 0.00004 -0.00001 0.00021 -0.00001 -0.00001 0.00021 -0.00001 -0.00001 -0.00013 0.00006 0.00004 0.00007 -0.00001 -0.00013 0.00006 0.00004 0.00007 -0.00005 0.00006 -0.00005 0.00006 -0.00006 0.00001 -0.00003 0.00003 0.00012 0.00010 0.00010 0.00005 0.00005 -0.00072 -0.00004 -0.00003 -0.00007 -0.00007 0.00008 -0.00001 -0.00004 -0.00003 -0.00007 -0.00007 0.00008 -0.00001 -0.00000 0.00012 -0.00012 0.00000 0.00007 -0.00003 -0.00017 -0.00027 -0.00012 0.00000 -0.00002 0.00011 -0.00028 -0.00015 -0.00007 0.00003 0.00017 0.00027 0.00012 -0.00000 0.00002 -0.00011 0.00028 0.00015 0.00010 0.00010 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 0.00038 -0.00038 -0.00000 0.00038 -0.00038 -0.00010 -0.00066 0.00030 -0.00026 0.00008 -0.00048 0.00010 0.00066 -0.00030 0.00026 -0.00008 0.00048 0.00050 0.00037 -0.00010 -0.00023 -0.00050 -0.00037 0.00010 0.00023 0.00027 -0.00011 -0.00001 -0.00009 -0.00011 -0.00001 -0.00009 0.00000 0.00013 -0.00001 -0.00009 -0.00001 0.00004 0.00004 -0.00001 0.00021 -0.00001 -0.00001 0.00021 -0.00001 -0.00001 -0.00013 0.00006 0.00004 0.00007 -0.00001 -0.00013 0.00006 0.00004 0.00007 -0.00005 0.00006 -0.00005 0.00006 -0.00006 0.00001 -0.00003 0.00003 0.00012 0.00010 0.00010 0.00005 0.00005 -0.00072 -0.00004 -0.00003 -0.00007 -0.00007 0.00008 -0.00001 -0.00004 -0.00003 -0.00007 -0.00007 0.00008 -0.00001 -0.00000 0.00012 -0.00012 0.00000 0.00007 -0.00003 -0.00017 -0.00027 -0.00012 0.00000 -0.00002 0.00011 -0.00028 -0.00015 -0.00007 0.00003 0.00017 0.00027 0.00012 -0.00000 0.00002 -0.00011 0.00028 0.00015 0.00010 0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00038 -0.00038 -0.00000 0.00038 -0.00038 -0.00010 -0.00066 0.00030 -0.00026 0.00008 -0.00048 0.00010 0.00066 -0.00030 0.00026 -0.00008 0.00048 0.00050 0.00037 -0.00010 -0.00023 -0.00050 -0.00037 0.00010 0.00023 2.88689 3.09916 2.04805 2.68554 3.09916 2.04805 2.68554 2.04520 2.60794 2.04839 2.70970 2.05019 2.93299 2.93299 2.04554 2.59747 2.04827 2.04554 2.59747 2.04827 2.00860 2.06516 1.95815 2.00839 2.09693 2.00860 2.06516 1.95815 2.00839 2.09693 2.00533 2.01575 2.00533 2.01575 2.13784 2.11439 2.06907 2.09973 2.06005 2.00926 2.00926 1.98683 1.98683 1.27043 2.02287 2.07414 2.15389 2.08328 2.09112 2.10839 2.02287 2.07414 2.15389 2.08328 2.09112 2.10839 0.00000 -2.65135 2.65135 0.00000 -0.06074 2.58039 -2.54181 0.09932 0.65388 -2.45818 -0.57852 2.59260 -3.00339 0.16773 0.06074 -2.58039 2.54181 -0.09932 -0.65388 2.45818 0.57852 -2.59260 3.00339 -0.16773 -2.59942 0.54217 2.59942 -0.54217 0.00000 3.14159 3.14159 -0.71463 0.71463 0.00000 2.42696 -2.42696 -2.65591 0.22484 -0.19897 2.68178 1.70356 -1.69888 2.65591 -0.22484 0.19897 -2.68178 -1.70356 1.69888 0.42239 -2.74903 -3.00082 0.11094 -0.42239 2.74903 3.00082 -0.11094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000945 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.180693e-08 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 1.5275 1.6401 1.0838 1.4212 1.6401 1.0838 1.4212 1.0823 1.38 1.084 1.434 1.0849 1.5521 1.5521 1.0825 1.3744 1.0839 1.0825 1.3744 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 18 115.0849 118.3322 112.1903 115.0704 120.1415 115.0849 118.3322 112.1903 115.0704 120.1415 114.8998 115.49 114.8998 115.49 122.4923 121.1449 118.551 120.3041 118.025 115.1161 115.1161 113.8341 113.8341 72.8312 115.904 118.8414 123.413 119.3674 119.8081 120.8027 115.904 118.8414 123.413 119.3674 119.8081 120.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -151.9182 151.9182 0.0 -3.4843 147.8468 -145.6254 5.7057 37.4718 -140.8436 -33.1456 148.539 -172.0655 9.6191 3.4843 -147.8468 145.6254 -5.7057 -37.4718 140.8436 33.1456 -148.539 172.0655 -9.6191 -148.9415 31.0585 148.9415 -31.0585 0.0 180.0 180.0 -40.9673 40.9673 0.0 139.0327 -139.0327 -152.1668 12.92 -11.417 153.6697 97.6021 -97.3112 152.1668 -12.92 11.417 -153.6697 -97.6021 97.3112 24.1726 -157.5291 -171.9287 6.3695 -24.1726 157.5291 171.9287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 432.4802515876 18 18 12 2.25e+00 60 F 0.000000 1.527531 0.000000 1.640060 1.640060 0.000000 1.083785 2.216232 2.281893 0.000000 2.216232 1.083785 2.281893 2.446495 0.000000 2.314255 2.314255 1.082274 2.505883 2.505883 0.000000 2.557773 2.557773 1.379994 3.415006 3.415006 2.163403 0.000000 3.522636 3.522636 2.150976 4.252217 4.252217 2.522052 1.083965 0.000000 2.874486 2.874486 2.419126 3.919332 3.919332 3.424124 1.433958 2.190854 0.000000 3.930979 3.930979 3.389013 4.959018 4.959018 4.312904 2.166849 2.490769 1.084921 0.000000 2.413416 2.939283 2.906338 3.391663 4.001446 3.947652 2.520796 3.435807 1.552053 2.224135 0.000000 3.417846 3.958635 3.974795 4.325501 5.009884 5.009038 3.435925 4.226002 2.246878 2.471166 1.082453 0.000000 1.421178 2.532516 2.585504 2.177424 3.431972 3.462027 2.839250 3.813125 2.521090 3.408339 1.374414 2.167770 0.000000 2.173950 3.444163 3.538862 2.509136 4.210120 4.288417 3.845616 4.752293 3.496689 4.265750 2.142331 2.527740 1.083900 0.000000 2.939283 2.413416 2.906338 4.001446 3.391663 3.947652 2.520796 3.435807 1.552053 2.224135 1.842716 2.446206 2.681328 3.632939 0.000000 3.958635 3.417846 3.974795 5.009884 4.325501 5.009038 3.435925 4.226002 2.246878 2.471166 2.446206 2.611481 3.494433 4.311565 1.082453 0.000000 2.532516 1.421178 2.585504 3.431972 2.177424 3.462027 2.839250 3.813125 2.521090 3.408339 2.681328 3.494433 2.876465 3.822681 1.374414 2.167770 0.000000 3.444163 2.173950 3.538862 4.210120 2.509136 4.288417 3.845616 4.752293 3.496689 4.265750 3.632939 4.311565 3.822681 4.671725 2.142331 2.527740 1.083900 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:.0585,-1.3023,.7638;.0585,-1.3023,-.7638;-1.3069,-.8102,0;-.058,-2.2769,1.2232;-.058,-2.2769,-1.2232;-2.114,-1.5312,0;-1.5294,.5517,0;-2.5354,.9554,0;-.3968,1.4312,0;-.5816,2.5003,0;.7743,.9972,.9214;1.3949,1.7965,1.3057;.7743,-.2764,1.4382;1.3347,-.5111,2.3359;.7743,.9972,-.9214;1.3949,1.7965,-1.3057;.7743,-.2764,-1.4382;1.3347,-.5111,-2.3359; 2.5736347 2.2191931 2.1569709 (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(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 -347.819132158 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= 1.05D+02 7.88D+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= 2.26D+01 1.11D+00. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 4.70D-01 1.19D-01. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 4.40D-03 8.15D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.44D-05 5.07D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.25D-08 1.55D-05. 10 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 2.88D-11 5.24D-07. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 3.72D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 247 with 39 vectors. Isotropic polarizability for W= 0.000000 79.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT610.600S Fri Mar 1 13:10:17 2024 -10.48017 -10.47849 -10.47824 -10.47796 -10.47791 -10.47536 -10.47058 -10.45039 -10.45038 -1.12091 -1.02645 -0.96790 -0.96705 -0.85058 -0.82384 -0.81631 -0.74324 -0.69568 -0.68837 -0.67379 -0.65049 -0.64976 -0.64399 -0.56709 -0.56695 -0.55970 -0.55419 -0.55094 -0.49809 -0.47159 -0.39563 -0.23554 -0.19940 -0.09791 -0.08988 -0.03570 -0.03501 -0.02257 -0.01413 -0.00772 0.00830 0.03867 0.04228 0.05222 0.06188 0.07964 0.08024 0.09958 0.10461 0.11353 0.22886 0.24362 0.26420 0.27049 0.29352 0.34922 0.35161 0.35574 0.36410 0.39000 0.40027 0.40914 0.42385 0.47451 0.47578 0.48740 0.49280 0.49438 0.50086 0.51312 0.54438 0.63050 0.63734 0.65097 0.67523 0.68566 0.68618 0.70041 0.70500 0.70653 0.71000 0.71406 0.71708 0.74261 0.74964 0.79152 0.83410 0.83936 0.85238 0.96007 0.96351 1.09648 1.13000 1.16093 1.18484 1.19349 1.22628 1.34041 1.34409 1.35204 1.37297 1.39150 1.40875 1.42402 1.50325 1.58060 1.59780 1.61041 1.64247 1.65078 1.68357 1.73292 1.76261 1.85565 1.89104 1.90603 1.91328 1.92057 1.93609 1.94638 1.99230 2.06234 2.06287 2.07710 2.15867 2.20384 2.21963 2.23712 2.28433 2.33106 2.35132 2.37991 2.38860 2.40803 2.47608 2.47664 2.49075 2.50813 2.56169 2.63637 2.73704 2.74056 2.93721 2.96171 3.95220 4.05947 4.08057 4.08317 4.21515 4.27054 4.29820 4.43364 4.47691 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 -0.199942 -0.199942 -0.230474 0.236708 0.236708 0.239953 0.078247 0.236732 -0.242550 0.233537 -0.197231 0.237476 0.037160 0.228105 -0.197231 0.237476 0.037160 0.228105 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 0.036767 0.036767 0.009479 0.314979 -0.009013 0.040245 0.265266 0.040245 0.265266 1.00000 76.233 3.348 86.612 -0.000 0.000 74.848 132.820 3.046 150.902 -0.000 0.000 130.476 -306.3036 -7.8942 -4.9924 -0.3394 -0.0008 -0.0007 -0.0007 227.1462 394.9653 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' -306.3035 227.1462 394.9653 482.6499 487.7800 503.3169 520.3731 576.7186 626.5951 668.8532 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