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 31 171 (5D, 7F) def2SVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RMN12SX def2SVP FOpt # opt=(maxcyc=15,gdiis) freq MN12SX/def2SVP 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:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.31,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench/MN12SX/A_SVP.log # opt=(maxcyc=15,gdiis) freq MN12SX/def2SVP 1/6=15,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-70/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=15,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-70/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=15,18=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 1.4564 1.6494 1.0829 1.4595 1.6494 1.0829 1.4595 1.0782 1.3525 1.0838 1.473 1.0846 1.5341 1.5341 1.0807 1.3266 1.0821 1.0807 1.3266 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 18 115.9932 121.9162 108.9563 114.4418 118.0493 115.9932 121.9162 108.9563 114.4418 118.0493 116.7825 113.0549 116.7825 113.0549 123.9769 120.8963 119.3167 119.787 112.6913 110.1694 110.1694 112.2372 112.2372 98.4877 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 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 -156.9277 156.9277 0.0 -5.9511 147.5805 -140.5589 12.9727 43.6536 -134.19 -29.5937 152.5627 -159.8703 22.2861 5.9511 -147.5805 140.5589 -12.9727 -43.6536 134.19 29.5937 -152.5627 159.8703 -22.2861 -151.3269 28.6731 151.3269 -28.6731 0.0 180.0 180.0 -53.802 53.802 0.0 126.198 -126.198 -146.46 36.1269 -20.0067 162.5802 98.313 -79.1001 146.46 -36.1269 20.0067 -162.5802 -98.313 79.1001 4.2279 -178.0268 -173.0064 4.7389 -4.2279 178.0268 173.0064 -4.7389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 105 75 A' A" 99 72 A' A" 288 180 429.9419870981 12 2.25e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01209 0.01257 0.01569 0.01640 0.01812 0.02007 0.02158 0.02173 0.02595 0.02603 0.02823 0.03566 0.03768 0.04970 0.06159 0.09099 0.09253 0.10169 0.10262 0.12221 0.13434 0.15270 0.15966 0.15987 0.15988 0.16202 0.17828 0.18750 0.21198 0.21622 0.26935 0.27317 0.29888 0.31657 0.34230 0.34826 0.35509 0.35571 0.35642 0.35746 0.35757 0.35909 0.35952 0.36225 0.37428 0.48084 0.53881 0.60739 1 2 0.00008770 0.00000000 0.00000018 0.00000018 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 2.77461 3.07247 2.07579 2.75285 3.07247 2.07579 2.75285 2.06815 2.58162 2.07738 2.77671 2.07713 2.89710 2.89710 2.07126 2.52624 2.07162 2.07126 2.52624 2.07162 2.02063 2.11976 1.91496 2.00802 2.06317 2.02063 2.11976 1.91496 2.00802 2.06317 2.03924 1.98349 2.03924 1.98349 2.14481 2.11242 2.07246 2.09831 1.97462 1.93251 1.93251 1.96158 1.96158 1.68111 2.04605 2.07088 2.16529 2.10826 2.05242 2.12172 2.04605 2.07088 2.16529 2.10826 2.05242 2.12172 0.00000 -2.71578 2.71578 -0.00000 -0.08403 2.57519 -2.46127 0.19795 0.76125 -2.33839 -0.50656 2.67699 -2.81612 0.36743 0.08403 -2.57519 2.46127 -0.19795 -0.76125 2.33839 0.50656 -2.67699 2.81612 -0.36743 -2.62616 0.51543 2.62616 -0.51543 -0.00000 3.14159 3.14159 -0.92158 0.92158 0.00000 2.22002 -2.22002 -2.58956 0.59731 -0.36239 2.82449 1.68654 -1.40977 2.58956 -0.59731 0.36239 -2.82449 -1.68654 1.40977 0.09514 -3.09010 -2.99785 0.10010 -0.09514 3.09010 2.99785 -0.10010 -0.00005 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 0.00014 0.00001 0.00003 0.00014 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00004 0.00008 0.00004 0.00005 0.00001 0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00008 -0.00004 -0.00005 -0.00001 -0.00006 -0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00010 0.00002 0.00008 0.00006 0.00011 -0.00005 -0.00010 -0.00002 -0.00008 -0.00006 -0.00011 -0.00012 -0.00007 -0.00005 -0.00001 0.00012 0.00007 0.00005 0.00001 -0.00016 0.00011 0.00001 -0.00009 0.00011 0.00001 -0.00009 -0.00002 -0.00002 -0.00003 -0.00005 0.00003 -0.00006 -0.00006 -0.00002 0.00005 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00010 0.00001 0.00009 0.00004 0.00010 0.00010 -0.00002 -0.00002 -0.00023 -0.00001 -0.00004 0.00005 0.00002 -0.00002 -0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00002 -0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00007 0.00001 -0.00008 0.00000 0.00001 -0.00005 -0.00004 -0.00009 -0.00003 -0.00009 0.00007 -0.00001 0.00008 -0.00000 -0.00001 0.00005 0.00004 0.00009 0.00003 0.00009 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 -0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 -0.00006 -0.00011 0.00005 0.00000 -0.00010 -0.00015 0.00006 0.00011 -0.00005 -0.00000 0.00010 0.00015 0.00011 0.00017 0.00006 0.00012 -0.00011 -0.00017 -0.00006 -0.00012 -0.00021 0.00025 0.00002 -0.00006 0.00025 0.00002 -0.00006 -0.00001 -0.00004 -0.00000 -0.00005 0.00002 -0.00002 -0.00002 -0.00000 0.00004 0.00001 -0.00000 0.00004 0.00001 -0.00000 -0.00005 -0.00002 -0.00001 0.00003 -0.00000 -0.00005 -0.00002 -0.00001 0.00003 -0.00000 -0.00004 -0.00000 -0.00004 0.00009 -0.00009 0.00004 0.00006 0.00003 0.00008 0.00008 -0.00002 -0.00002 -0.00017 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00001 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00001 -0.00000 0.00005 -0.00005 0.00000 -0.00008 0.00005 -0.00008 0.00004 0.00009 -0.00001 0.00002 -0.00008 0.00003 -0.00007 0.00008 -0.00005 0.00008 -0.00004 -0.00009 0.00001 -0.00002 0.00008 -0.00003 0.00007 -0.00010 -0.00010 0.00010 0.00010 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00001 -0.00001 0.00008 0.00008 -0.00005 -0.00004 0.00001 0.00001 -0.00008 -0.00008 0.00005 0.00004 -0.00000 0.00010 0.00000 0.00011 0.00000 -0.00010 -0.00000 -0.00011 2.77440 3.07272 2.07580 2.75279 3.07272 2.07580 2.75279 2.06814 2.58158 2.07738 2.77666 2.07716 2.89708 2.89708 2.07125 2.52628 2.07162 2.07125 2.52628 2.07162 2.02063 2.11971 1.91494 2.00800 2.06319 2.02063 2.11971 1.91494 2.00800 2.06319 2.03924 1.98345 2.03924 1.98345 2.14491 2.11233 2.07249 2.09836 1.97465 1.93259 1.93259 1.96156 1.96156 1.68094 2.04602 2.07085 2.16535 2.10829 2.05238 2.12173 2.04602 2.07085 2.16535 2.10829 2.05238 2.12173 0.00000 -2.71573 2.71573 0.00000 -0.08411 2.57523 -2.46135 0.19799 0.76134 -2.33840 -0.50655 2.67690 -2.81608 0.36736 0.08411 -2.57523 2.46135 -0.19799 -0.76134 2.33840 0.50655 -2.67690 2.81608 -0.36736 -2.62626 0.51533 2.62626 -0.51533 0.00000 3.14159 3.14159 -0.92152 0.92152 0.00000 2.22008 -2.22008 -2.58957 0.59730 -0.36231 2.82456 1.68649 -1.40982 2.58957 -0.59730 0.36231 -2.82456 -1.68649 1.40982 0.09513 -3.09000 -2.99785 0.10020 -0.09513 3.09000 2.99785 -0.10020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.000308 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.466444e-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 1.4683 1.6259 1.0985 1.4567 1.6259 1.0985 1.4567 1.0944 1.3661 1.0993 1.4694 1.0992 1.5331 1.5331 1.0961 1.3368 1.0963 1.0961 1.3368 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.7736 121.4531 109.7189 115.0509 118.2108 115.7736 121.4531 109.7189 115.0509 118.2108 116.84 113.6456 116.84 113.6456 122.8887 121.0327 118.743 120.2243 113.1375 110.7246 110.7246 112.3902 112.3902 96.3204 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -155.6026 155.6026 0.0 -4.8146 147.5474 -141.0204 11.3415 43.6163 -133.9797 -29.024 153.3799 -161.3518 21.0522 4.8146 -147.5474 141.0204 -11.3415 -43.6163 133.9797 29.024 -153.3799 161.3518 -21.0522 -150.4679 29.5321 150.4679 -29.5321 0.0 180.0 180.0 -52.8025 52.8025 0.0 127.1975 -127.1975 -148.3708 34.2235 -20.7632 161.8311 96.6316 -80.7741 148.3708 -34.2235 20.7632 -161.8311 -96.6316 80.7741 5.4509 -177.0496 -171.7644 5.7351 -5.4509 177.0496 171.7644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 0.000000 1.456356 0.000000 1.649366 1.649366 0.000000 1.082932 2.162434 2.248021 0.000000 2.162434 1.082932 2.248021 2.405578 0.000000 2.342132 2.342132 1.078199 2.489893 2.489893 0.000000 2.509370 2.509370 1.352520 3.339866 3.339866 2.149831 0.000000 3.488956 3.488956 2.123554 4.189874 4.189874 2.511876 1.083843 0.000000 2.815850 2.815850 2.439247 3.852699 3.852699 3.450829 1.472981 2.220490 0.000000 3.870057 3.870057 3.357563 4.881946 4.881946 4.278563 2.139779 2.430555 1.084610 0.000000 2.425405 3.044220 2.925106 3.358352 4.107223 3.937306 2.466013 3.318373 1.534055 2.188389 0.000000 3.432611 4.065689 3.991414 4.295207 5.127359 4.991442 3.390194 4.101862 2.246992 2.466534 1.080711 0.000000 1.459519 2.549247 2.615859 2.188469 3.464842 3.488565 2.799326 3.757311 2.462414 3.354373 1.326621 2.127511 0.000000 2.178744 3.396477 3.563656 2.491799 4.174110 4.310975 3.839858 4.746093 3.472577 4.269447 2.107546 2.499785 1.082062 0.000000 3.044220 2.425405 2.925106 4.107223 3.358352 3.937306 2.466013 3.318373 1.534055 2.188389 2.324078 2.956906 2.954860 3.908447 0.000000 4.065689 3.432611 3.991414 5.127359 4.295207 4.991442 3.390194 4.101862 2.246992 2.466534 2.956906 3.259510 3.781995 4.630751 1.080711 0.000000 2.549247 1.459519 2.615859 3.464842 2.188469 3.488565 2.799326 3.757311 2.462414 3.354373 2.954860 3.781995 2.999586 3.892826 1.326621 2.127511 0.000000 3.396477 2.178744 3.563656 4.174110 2.491799 4.310975 3.839858 4.746093 3.472577 4.269447 3.908447 4.630751 3.892826 4.661722 2.107546 2.499785 1.082062 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:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 2.4622637 2.3180913 2.0260166 -10.80789 -10.79969 -10.79930 -10.79312 -10.77485 -10.76226 -10.76225 -10.74350 -10.74347 -1.13583 -1.02386 -0.98052 -0.97616 -0.85853 -0.83286 -0.80542 -0.74710 -0.70787 -0.68992 -0.66579 -0.65296 -0.64810 -0.64413 -0.58198 -0.57277 -0.55205 -0.54714 -0.54420 -0.51491 -0.45371 -0.42504 -0.29604 -0.19435 -0.16163 -0.15018 -0.11030 -0.09296 -0.08584 -0.07516 -0.06226 -0.05598 -0.03324 -0.02491 -0.02276 -0.02169 -0.00006 0.05218 0.05692 0.06819 0.08996 0.14680 0.16523 0.17537 0.20419 0.22215 0.22826 0.23310 0.25805 0.27330 0.30075 0.31163 0.34071 0.35129 0.36643 0.37069 0.38012 0.40391 0.41711 0.42048 0.42549 0.43711 0.44912 0.45112 0.46183 0.46596 0.48160 0.49710 0.50576 0.52164 0.52316 0.53893 0.54022 0.54455 0.54562 0.55410 0.59362 0.61094 0.62372 0.64954 0.67904 0.68702 0.72203 0.73760 0.87021 0.87836 0.91167 0.97931 1.03555 1.10792 1.13070 1.19158 1.19291 1.25245 1.29326 1.33811 1.34276 1.39276 1.40884 1.45473 1.47634 1.47965 1.50219 1.53749 1.57012 1.59782 1.60390 1.60837 1.62430 1.63354 1.64863 1.66993 1.67872 1.68067 1.73244 1.73693 1.76963 1.79031 1.80681 1.81117 1.82040 1.84320 1.86439 1.86650 1.90442 1.91322 1.92562 1.93079 1.95012 2.00380 2.00474 2.04926 2.05108 2.07722 2.16110 2.16329 2.21943 2.24744 2.25155 2.26144 2.32870 2.36771 2.42242 2.44871 2.46343 2.52315 2.54079 2.56006 2.58725 2.63598 2.64623 2.65000 2.66540 2.70839 2.75385 2.76363 2.86465 2.91376 2.95527 3.03456 3.27328 3.28854 1-A'. -1.2671 -0.3578 -0.0000 1.3166 -42.2541 -36.1147 -44.4005 1.6304 0.0000 -0.0000 -1.3310 4.8084 -3.4774 1.6304 0.0000 -0.0000 -16.2440 -1.3370 -0.0000 -2.5852 3.8489 -0.0000 14.6890 -5.2198 -0.0000 -0.0000 -264.6122 -335.8614 -350.8772 -19.2259 -0.0000 -6.5193 0.0000 0.0000 0.0000 -96.3898 -96.2331 -108.6588 0.0000 0.0000 -4.9443 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:-.0307,-1.3018,.7341;-.0307,-1.3018,-.7341;-1.3558,-.7113,0;-.2684,-2.262,1.2118;-.2684,-2.262,-1.2118;-2.2459,-1.3482,0;-1.4201,.6533,0;-2.3876,1.1751,0;-.1664,1.4197,0;-.3251,2.5073,0;.7486,.963,1.1422;1.4052,1.7173,1.5909;.7395,-.3266,1.4943;1.3385,-.6962,2.3348;.7486,.963,-1.1422;1.4052,1.7173,-1.5909;.7395,-.3266,-1.4943;1.3385,-.6962,-2.3348; 0.000000 1.468261 0.000000 1.625879 1.625879 0.000000 1.098459 2.182880 2.248395 0.000000 2.182880 1.098459 2.248395 2.423516 0.000000 2.334101 2.334101 1.094419 2.492729 2.492729 0.000000 2.508292 2.508292 1.366135 3.360565 3.360565 2.165135 0.000000 3.496982 3.496982 2.150169 4.215781 4.215781 2.527239 1.099303 0.000000 2.822005 2.822005 2.440487 3.877290 3.877290 3.461973 1.469370 2.234667 0.000000 3.890370 3.890370 3.379687 4.921172 4.921172 4.307483 2.153251 2.455406 1.099171 0.000000 2.429658 3.042569 2.921773 3.382295 4.120197 3.951360 2.470567 3.344495 1.533079 2.200516 0.000000 3.451185 4.072139 4.006547 4.333515 5.146880 5.025771 3.412502 4.148561 2.255970 2.479713 1.096061 0.000000 1.456748 2.551479 2.602181 2.200361 3.476252 3.491290 2.802990 3.777155 2.470402 3.375975 1.336831 2.151700 0.000000 2.191660 3.414590 3.565172 2.508962 4.196607 4.327077 3.857669 4.778756 3.491785 4.298955 2.126778 2.526397 1.096253 0.000000 3.042569 2.429658 2.921773 4.120197 3.382295 3.951360 2.470567 3.344495 1.533079 2.200516 2.284326 2.910241 2.934941 3.897417 0.000000 4.072139 3.451185 4.006547 5.146880 4.333515 5.025771 3.412502 4.148561 2.255970 2.479713 2.910241 3.181749 3.760126 4.608675 1.096061 0.000000 2.551479 1.456748 2.602181 3.476252 2.200361 3.491290 2.802990 3.777155 2.470402 3.375975 2.934941 3.760126 2.988523 3.893160 1.336831 2.151700 0.000000 3.414590 2.191660 3.565172 4.196607 2.508962 4.327077 3.857669 4.778756 3.491785 4.298955 3.897417 4.608675 3.893160 4.669507 2.126778 2.526397 1.096253 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:-.0188,-1.3026,.7341;-.0188,-1.3026,-.7341;-1.348,-.7215,0;-.2497,-2.2644,1.2118;-.2497,-2.2644,-1.2118;-2.2336,-1.3646,0;-1.4219,.6427,0;-2.3931,1.1576,0;-.1737,1.4179,0;-.34,2.5044,0;.7446,.9677,1.1422;1.3958,1.7266,1.5909;.7446,-.3219,1.4943;1.3461,-.6873,2.3348;.7446,.9677,-1.1422;1.3958,1.7266,-1.5909;.7446,-.3219,-1.4943;1.3461,-.6873,-2.3348; 2.4760417 2.3021846 2.0282224 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') 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 -0.000965786 0.010254265 -0.003692533 -0.000965786 0.010254265 0.003692533 0.016742034 -0.004498799 -0.000000000 -0.002414739 -0.009766586 0.004829346 -0.002414739 -0.009766586 -0.004829346 -0.009164596 -0.006880408 -0.000000000 0.006592774 0.003792945 0.000000000 -0.009672258 0.005310444 0.000000000 0.002131310 -0.010159709 -0.000000000 -0.001310749 0.009970387 0.000000000 -0.005842005 0.003116929 -0.008729684 0.006506220 0.007703617 0.004412173 -0.005201170 -0.006636084 -0.005154832 0.005258224 -0.003439569 0.008014583 -0.005842005 0.003116929 0.008729684 0.006506220 0.007703617 -0.004412173 -0.005201170 -0.006636084 0.005154832 0.005258224 -0.003439569 -0.008014583 0.016742034 0.006374158 8 -347.431215147 PT1713.600S Fri Mar 1 00:46:37 2024 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 -0.052351 -0.052351 -0.207563 0.135800 0.135800 0.141317 0.275820 0.139309 -0.259512 0.114027 -0.022859 0.116008 0.109981 0.111721 -0.022859 0.116008 0.109981 0.111721 1.00000 -10.81142 -10.79789 -10.79754 -10.79337 -10.77722 -10.76602 -10.76600 -10.74533 -10.74529 -1.13664 -1.02541 -0.97711 -0.97278 -0.85550 -0.82952 -0.80498 -0.74358 -0.70457 -0.68662 -0.66552 -0.64907 -0.64485 -0.63962 -0.57887 -0.56913 -0.54923 -0.54665 -0.54422 -0.51547 -0.45259 -0.42066 -0.29759 -0.19577 -0.16214 -0.15325 -0.11230 -0.09529 -0.08743 -0.07148 -0.05859 -0.05740 -0.03233 -0.02687 -0.02421 -0.01516 0.00139 0.05170 0.05699 0.06531 0.08517 0.14380 0.16298 0.17705 0.20437 0.21876 0.22775 0.23316 0.25995 0.27513 0.30175 0.31085 0.34242 0.34883 0.36735 0.36763 0.37190 0.40115 0.41365 0.41774 0.42403 0.43268 0.44521 0.44943 0.46000 0.46326 0.47990 0.49332 0.50434 0.51943 0.52480 0.53522 0.53822 0.54462 0.54578 0.55836 0.59468 0.61342 0.61508 0.64491 0.67028 0.67946 0.72828 0.73264 0.86981 0.87525 0.90700 0.97694 1.03812 1.10912 1.13028 1.19022 1.19280 1.25708 1.28490 1.32927 1.34520 1.40022 1.40517 1.45516 1.47281 1.47727 1.50309 1.53846 1.56223 1.58770 1.59932 1.60782 1.62443 1.63849 1.63942 1.66542 1.67213 1.68198 1.71807 1.73328 1.75523 1.78625 1.80158 1.80454 1.81511 1.83665 1.85033 1.85374 1.88609 1.90216 1.91370 1.92830 1.95060 1.98292 1.99123 2.03535 2.04232 2.06788 2.14437 2.15408 2.20844 2.23808 2.23820 2.24710 2.31888 2.35515 2.41239 2.44487 2.44768 2.50011 2.52847 2.55630 2.56233 2.61693 2.61869 2.63055 2.63519 2.69064 2.72689 2.74489 2.83224 2.89779 2.93082 2.99680 3.24681 3.26805 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 -0.065611 -0.065611 -0.219337 0.143421 0.143421 0.149070 0.285634 0.148648 -0.271908 0.123449 -0.039599 0.126483 0.107493 0.120033 -0.039599 0.126483 0.107493 0.120033 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2576 -0.2453 0.0000 1.2813 -42.0186 -36.0567 -44.6056 1.6983 0.0000 -0.0000 -1.1250 4.8369 -3.7120 1.6983 0.0000 -0.0000 -16.4389 -1.0895 0.0000 -2.4629 4.3693 0.0000 14.9339 -5.5544 0.0000 0.0000 -264.6937 -337.8408 -348.5940 -19.7427 0.0000 -6.0634 -0.0000 0.0000 -0.0000 -96.7409 -95.4075 -109.2275 -0.0000 0.0000 -5.3873 (A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A')|(A")|(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' -347.4312151 7.802E-9 2.438E-5 -0.8183218,3.5780675,-2.7597457,1.2937951,0.,0. CS [SG(C3H3),X(C6H6)] -0.495454 -0.093014 0. 0.000047672 0.000012803 -0.000040671 0.000047672 0.000012803 0.000040671 -0.000085827 0.000041431 -0.000000000 0.000004399 -0.000007418 0.000000569 0.000004399 -0.000007418 -0.000000569 0.000010852 -0.000011660 0.000000000 0.000016298 0.000012971 -0.000000000 -0.000005844 -0.000016612 -0.000000000 -0.000025360 -0.000048768 0.000000000 -0.000005849 0.000012115 -0.000000000 0.000007750 0.000043258 -0.000020785 -0.000003811 0.000002919 -0.000003803 -0.000005759 -0.000047405 -0.000023321 -0.000002385 0.000001106 0.000003671 0.000007750 0.000043258 0.000020785 -0.000003811 0.000002919 0.000003803 -0.000005759 -0.000047405 0.000023321 -0.000002385 0.000001106 -0.000003671 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:-.0307,-1.3018,.7341;-.0307,-1.3018,-.7341;-1.3558,-.7113,0;-.2684,-2.262,1.2118;-.2684,-2.262,-1.2118;-2.2459,-1.3482,0;-1.4201,.6533,0;-2.3876,1.1751,0;-.1664,1.4197,0;-.3251,2.5073,0;.7486,.963,1.1422;1.4052,1.7173,1.5909;.7395,-.3266,1.4943;1.3385,-.6962,2.3348;.7486,.963,-1.1422;1.4052,1.7173,-1.5909;.7395,-.3266,-1.4943;1.3385,-.6962,-2.3348; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RMN12SX def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN12SX/def2SVP 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:-.0307,-1.3018,.7341;-.0307,-1.3018,-.7341;-1.3558,-.7113,0;-.2684,-2.262,1.2118;-.2684,-2.262,-1.2118;-2.2459,-1.3482,0;-1.4201,.6533,0;-2.3876,1.1751,0;-.1664,1.4197,0;-.3251,2.5073,0;.7486,.963,1.1422;1.4052,1.7173,1.5909;.7395,-.3266,1.4943;1.3385,-.6962,2.3348;.7486,.963,-1.1422;1.4052,1.7173,-1.5909;.7395,-.3266,-1.4943;1.3385,-.6962,-2.3348; 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 1.4683 1.6259 1.0985 1.4567 1.6259 1.0985 1.4567 1.0944 1.3661 1.0993 1.4694 1.0992 1.5331 1.5331 1.0961 1.3368 1.0963 1.0961 1.3368 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.7736 121.4531 109.7189 115.0509 118.2108 115.7736 121.4531 109.7189 115.0509 118.2108 116.84 113.6456 116.84 113.6456 122.8887 121.0327 118.743 120.2243 113.1375 110.7246 110.7246 112.3902 112.3902 96.3204 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -155.6026 155.6026 0.0 -4.8146 147.5474 -141.0204 11.3415 43.6163 -133.9797 -29.024 153.3799 -161.3518 21.0522 4.8146 -147.5474 141.0204 -11.3415 -43.6163 133.9797 29.024 -153.3799 161.3518 -21.0522 -150.4679 29.5321 150.4679 -29.5321 0.0 180.0 180.0 -52.8025 52.8025 0.0 127.1975 -127.1975 -148.3708 34.2235 -20.7632 161.8311 96.6316 -80.7741 148.3708 -34.2235 20.7632 -161.8311 -96.6316 80.7741 5.4509 -177.0496 -171.7644 5.7351 -5.4509 177.0496 171.7644 -5.7351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00445 0.01067 0.01127 0.01239 0.01257 0.01474 0.01778 0.01839 0.01904 0.02314 0.02348 0.03127 0.03278 0.03747 0.05248 0.05451 0.05818 0.06609 0.07010 0.09438 0.10228 0.10464 0.10723 0.10774 0.11151 0.11675 0.13714 0.13926 0.16409 0.16721 0.24183 0.24504 0.27403 0.30146 0.33112 0.33548 0.35096 0.35511 0.35563 0.35706 0.36132 0.36146 0.36311 0.36329 0.36461 0.43867 0.53857 0.60992 Angle between quadratic step and forces= 55.25 degrees. 1 2 0.00016359 0.00000002 0.00000002 0.00000001 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 2.77461 3.07247 2.07579 2.75285 3.07247 2.07579 2.75285 2.06815 2.58162 2.07738 2.77671 2.07713 2.89710 2.89710 2.07126 2.52624 2.07162 2.07126 2.52624 2.07162 2.02063 2.11976 1.91496 2.00802 2.06317 2.02063 2.11976 1.91496 2.00802 2.06317 2.03924 1.98349 2.03924 1.98349 2.14481 2.11242 2.07246 2.09831 1.97462 1.93251 1.93251 1.96158 1.96158 1.68111 2.04605 2.07088 2.16529 2.10826 2.05242 2.12172 2.04605 2.07088 2.16529 2.10826 2.05242 2.12172 -0.00000 -2.71578 2.71578 -0.00000 -0.08403 2.57519 -2.46127 0.19795 0.76125 -2.33839 -0.50656 2.67699 -2.81612 0.36743 0.08403 -2.57519 2.46127 -0.19795 -0.76125 2.33839 0.50656 -2.67699 2.81612 -0.36743 -2.62616 0.51543 2.62616 -0.51543 -0.00000 3.14159 3.14159 -0.92158 0.92158 -0.00000 2.22002 -2.22002 -2.58956 0.59731 -0.36239 2.82449 1.68654 -1.40977 2.58956 -0.59731 0.36239 -2.82449 -1.68654 1.40977 0.09514 -3.09010 -2.99785 0.10010 -0.09514 3.09010 2.99785 -0.10010 -0.00005 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00046 0.00002 -0.00017 0.00046 0.00002 -0.00017 -0.00001 -0.00011 -0.00002 -0.00006 0.00004 -0.00007 -0.00007 -0.00001 0.00010 0.00000 -0.00001 0.00010 0.00000 0.00000 -0.00003 -0.00007 -0.00003 0.00003 0.00000 -0.00003 -0.00007 -0.00003 0.00003 -0.00014 -0.00003 -0.00014 -0.00003 0.00026 -0.00008 -0.00001 0.00009 0.00004 0.00020 0.00020 -0.00003 -0.00003 -0.00044 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00023 0.00003 -0.00017 0.00009 -0.00007 -0.00021 -0.00018 -0.00033 -0.00007 -0.00021 0.00023 -0.00003 0.00017 -0.00009 0.00007 0.00021 0.00018 0.00033 0.00007 0.00021 -0.00014 -0.00014 0.00014 0.00014 -0.00000 -0.00000 -0.00000 0.00016 -0.00016 -0.00000 0.00016 -0.00016 -0.00010 -0.00024 0.00010 -0.00005 -0.00017 -0.00031 0.00010 0.00024 -0.00010 0.00005 0.00017 0.00031 0.00032 0.00047 0.00017 0.00032 -0.00032 -0.00047 -0.00017 -0.00032 -0.00023 0.00046 0.00002 -0.00017 0.00046 0.00002 -0.00017 -0.00001 -0.00011 -0.00002 -0.00006 0.00004 -0.00007 -0.00007 -0.00001 0.00010 0.00000 -0.00001 0.00010 0.00000 0.00000 -0.00003 -0.00007 -0.00003 0.00003 0.00000 -0.00003 -0.00007 -0.00003 0.00003 -0.00014 -0.00003 -0.00014 -0.00003 0.00026 -0.00008 -0.00001 0.00009 0.00004 0.00020 0.00020 -0.00003 -0.00003 -0.00044 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00023 0.00003 -0.00017 0.00009 -0.00007 -0.00021 -0.00018 -0.00033 -0.00007 -0.00021 0.00023 -0.00003 0.00017 -0.00009 0.00007 0.00021 0.00018 0.00033 0.00007 0.00021 -0.00014 -0.00014 0.00014 0.00014 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 -0.00010 -0.00024 0.00010 -0.00005 -0.00017 -0.00031 0.00010 0.00024 -0.00010 0.00005 0.00017 0.00031 0.00032 0.00047 0.00017 0.00032 -0.00032 -0.00047 -0.00017 -0.00032 2.77438 3.07293 2.07580 2.75269 3.07293 2.07580 2.75269 2.06814 2.58151 2.07736 2.77665 2.07717 2.89703 2.89703 2.07125 2.52635 2.07162 2.07125 2.52635 2.07162 2.02064 2.11972 1.91489 2.00798 2.06320 2.02064 2.11972 1.91489 2.00798 2.06320 2.03910 1.98346 2.03910 1.98346 2.14508 2.11234 2.07245 2.09840 1.97466 1.93271 1.93271 1.96155 1.96155 1.68067 2.04606 2.07085 2.16531 2.10826 2.05244 2.12171 2.04606 2.07085 2.16531 2.10826 2.05244 2.12171 0.00000 -2.71578 2.71578 0.00000 -0.08426 2.57522 -2.46144 0.19804 0.76118 -2.33860 -0.50675 2.67666 -2.81619 0.36722 0.08426 -2.57522 2.46144 -0.19804 -0.76118 2.33860 0.50675 -2.67666 2.81619 -0.36722 -2.62630 0.51529 2.62630 -0.51529 0.00000 3.14159 3.14159 -0.92142 0.92142 0.00000 2.22017 -2.22017 -2.58965 0.59707 -0.36229 2.82444 1.68637 -1.41009 2.58965 -0.59707 0.36229 -2.82444 -1.68637 1.41009 0.09546 -3.08963 -2.99769 0.10041 -0.09546 3.08963 2.99769 -0.10041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.000768 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.021923e-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 1.4683 1.6259 1.0985 1.4567 1.6259 1.0985 1.4567 1.0944 1.3661 1.0993 1.4694 1.0992 1.5331 1.5331 1.0961 1.3368 1.0963 1.0961 1.3368 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.7736 121.4531 109.7189 115.0509 118.2108 115.7736 121.4531 109.7189 115.0509 118.2108 116.84 113.6456 116.84 113.6456 122.8887 121.0327 118.743 120.2243 113.1375 110.7246 110.7246 112.3902 112.3902 96.3204 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 117.2298 118.6527 124.0622 120.7945 117.5951 121.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -155.6026 155.6026 0.0 -4.8146 147.5474 -141.0204 11.3415 43.6163 -133.9797 -29.024 153.3799 -161.3518 21.0522 4.8146 -147.5474 141.0204 -11.3415 -43.6163 133.9797 29.024 -153.3799 161.3518 -21.0522 -150.4679 29.5321 150.4679 -29.5321 0.0 180.0 180.0 -52.8025 52.8025 0.0 127.1975 -127.1975 -148.3708 34.2235 -20.7632 161.8311 96.6316 -80.7741 148.3708 -34.2235 20.7632 -161.8311 -96.6316 80.7741 5.4509 -177.0496 -171.7644 5.7351 -5.4509 177.0496 171.7644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 429.3944964504 18 18 12 2.25e+00 60 F 0.000000 1.468261 0.000000 1.625879 1.625879 0.000000 1.098459 2.182880 2.248395 0.000000 2.182880 1.098459 2.248395 2.423516 0.000000 2.334101 2.334101 1.094419 2.492729 2.492729 0.000000 2.508292 2.508292 1.366135 3.360565 3.360565 2.165135 0.000000 3.496982 3.496982 2.150169 4.215781 4.215781 2.527239 1.099303 0.000000 2.822005 2.822005 2.440487 3.877290 3.877290 3.461973 1.469370 2.234667 0.000000 3.890370 3.890370 3.379687 4.921172 4.921172 4.307483 2.153251 2.455406 1.099171 0.000000 2.429658 3.042569 2.921773 3.382295 4.120197 3.951360 2.470567 3.344495 1.533079 2.200516 0.000000 3.451185 4.072139 4.006547 4.333515 5.146880 5.025771 3.412502 4.148561 2.255970 2.479713 1.096061 0.000000 1.456748 2.551479 2.602181 2.200361 3.476252 3.491290 2.802990 3.777155 2.470402 3.375975 1.336831 2.151700 0.000000 2.191660 3.414590 3.565172 2.508962 4.196607 4.327077 3.857669 4.778756 3.491785 4.298955 2.126778 2.526397 1.096253 0.000000 3.042569 2.429658 2.921773 4.120197 3.382295 3.951360 2.470567 3.344495 1.533079 2.200516 2.284326 2.910241 2.934941 3.897417 0.000000 4.072139 3.451185 4.006547 5.146880 4.333515 5.025771 3.412502 4.148561 2.255970 2.479713 2.910241 3.181749 3.760126 4.608675 1.096061 0.000000 2.551479 1.456748 2.602181 3.476252 2.200361 3.491290 2.802990 3.777155 2.470402 3.375975 2.934941 3.760126 2.988523 3.893160 1.336831 2.151700 0.000000 3.414590 2.191660 3.565172 4.196607 2.508962 4.327077 3.857669 4.778756 3.491785 4.298955 3.897417 4.608675 3.893160 4.669507 2.126778 2.526397 1.096253 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:-.0188,-1.3026,.7341;-.0188,-1.3026,-.7341;-1.348,-.7215,0;-.2497,-2.2644,1.2118;-.2497,-2.2644,-1.2118;-2.2336,-1.3646,0;-1.4219,.6427,0;-2.3931,1.1576,0;-.1737,1.4179,0;-.34,2.5044,0;.7446,.9677,1.1422;1.3958,1.7266,1.5909;.7446,-.3219,1.4943;1.3461,-.6873,2.3348;.7446,.9677,-1.1422;1.3958,1.7266,-1.5909;.7446,-.3219,-1.4943;1.3461,-.6873,-2.3348; 2.4760417 2.3021846 2.0282224 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(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 -347.431215147 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=324570508. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.34D+02 6.38D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 5.24D+01 1.78D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 1.01D+00 1.51D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 9.43D-03 1.09D-02. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 4.47D-05 8.04D-04. 38 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 1.02D-07 3.07D-05. 12 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.53D-10 1.19D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 2.21D-13 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 39 vectors. Isotropic polarizability for W= 0.000000 82.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1210S Fri Mar 1 00:47:02 2024 -10.81142 -10.79789 -10.79754 -10.79337 -10.77722 -10.76602 -10.76600 -10.74533 -10.74529 -1.13664 -1.02541 -0.97711 -0.97278 -0.85550 -0.82952 -0.80498 -0.74358 -0.70457 -0.68662 -0.66552 -0.64907 -0.64485 -0.63962 -0.57887 -0.56913 -0.54923 -0.54665 -0.54422 -0.51547 -0.45259 -0.42066 -0.29759 -0.19577 -0.16214 -0.15325 -0.11230 -0.09529 -0.08743 -0.07148 -0.05859 -0.05740 -0.03233 -0.02687 -0.02421 -0.01516 0.00139 0.05170 0.05699 0.06531 0.08517 0.14380 0.16298 0.17705 0.20437 0.21876 0.22775 0.23316 0.25995 0.27513 0.30175 0.31085 0.34242 0.34883 0.36735 0.36763 0.37190 0.40115 0.41365 0.41774 0.42403 0.43268 0.44521 0.44943 0.46000 0.46326 0.47990 0.49332 0.50434 0.51943 0.52480 0.53522 0.53822 0.54462 0.54578 0.55836 0.59468 0.61342 0.61508 0.64491 0.67028 0.67946 0.72828 0.73264 0.86981 0.87525 0.90700 0.97694 1.03812 1.10912 1.13028 1.19022 1.19280 1.25708 1.28490 1.32927 1.34520 1.40022 1.40517 1.45516 1.47281 1.47727 1.50309 1.53846 1.56223 1.58770 1.59932 1.60782 1.62443 1.63849 1.63942 1.66542 1.67213 1.68198 1.71807 1.73328 1.75523 1.78625 1.80158 1.80454 1.81511 1.83665 1.85033 1.85374 1.88609 1.90216 1.91370 1.92830 1.95060 1.98292 1.99123 2.03535 2.04232 2.06788 2.14437 2.15408 2.20844 2.23808 2.23820 2.24710 2.31888 2.35515 2.41239 2.44487 2.44768 2.50011 2.52847 2.55630 2.56233 2.61693 2.61869 2.63055 2.63519 2.69064 2.72689 2.74489 2.83224 2.89779 2.93082 2.99680 3.24681 3.26805 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 -0.065611 -0.065611 -0.219337 0.143421 0.143421 0.149070 0.285636 0.148648 -0.271909 0.123449 -0.039599 0.126483 0.107493 0.120033 -0.039599 0.126483 0.107493 0.120033 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 0.077810 0.077810 -0.070267 0.434284 -0.148459 0.086885 0.227526 0.086885 0.227526 1.00000 76.090 3.278 93.881 -0.000 0.000 76.757 128.169 2.064 181.083 0.000 0.000 125.206 -10.9688 -5.7750 -0.0004 -0.0004 0.0006 6.6417 250.5743 268.0868 345.9683 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' 250.5740 268.0867 345.9683 414.0712 449.1949 513.4360 529.0172 570.6525 616.5583 672.7639 747.7568 760.7346 785.5467 872.3890 892.1039 899.4159 920.3315 927.1350 958.6453 966.2133 1009.3596 1036.5503 1052.3468 1060.0513 1106.7641 1149.4344 1156.8411 1166.7844 1190.9628 1225.0413 1303.8792 1312.1165 1329.6020 1406.4205 1417.8718 1429.0865 1574.5291 1695.0809 1702.9510 3155.3033 3175.1964 3180.0492 3186.4078 3198.8103 3200.1933 3220.1302 3220.8291 3226.3554 3.9425 3.4490 3.4433 2.7228 2.9528 4.2484 4.9150 5.5270 2.5181 3.2552 1.5853 1.6597 2.0913 2.9543 1.9775 2.1126 2.4820 3.0535 1.4419 1.3995 1.8153 1.5626 1.8873 1.4689 1.2444 1.1509 1.0738 1.1172 1.1880 1.3517 1.2523 1.3831 1.5885 1.7731 3.4959 1.8895 4.1316 6.3424 6.8969 1.0913 1.0917 1.0937 1.0940 1.0886 1.0895 1.1039 1.1034 1.1002 0.1458 0.1460 0.2428 0.2750 0.3510 0.6598 0.8104 1.0604 0.5640 0.8681 0.5223 0.5659 0.7603 1.3247 0.9273 1.0069 1.2386 1.5465 0.7808 0.7698 1.0897 0.9892 1.2314 0.9725 0.8981 0.8959 0.8467 0.8961 0.9928 1.1952 1.2544 1.4029 1.6545 2.0663 4.1408 2.2736 6.0349 10.7370 11.7844 6.4014 6.4847 6.5167 6.5445 6.5627 6.5740 6.7443 6.7438 6.7476 14.5508 11.0199 9.8104 0.2124 5.6801 7.4587 11.4019 4.2705 3.2019 5.1834 46.8865 76.2766 1.8820 2.2282 1.0416 7.4209 42.9579 11.6250 7.7835 0.5791 8.8732 2.4735 12.8313 0.1650 0.0425 10.7152 0.4911 1.4695 0.1989 12.1866 2.0453 6.9259 36.9193 30.0184 8.5831 0.6316 23.2250 12.1286 1.2309 0.8915 3.6949 13.7699 32.9176 24.6347 29.5254 21.5724 38.1723 16.4952 -0.05 -0.01 -0.11 0.05 0.01 -0.11 0.00 0.00 0.43 0.17 -0.10 -0.19 -0.17 0.10 -0.19 -0.00 0.00 0.35 0.00 -0.00 -0.06 0.00 0.00 -0.46 0.00 -0.00 -0.09 0.00 -0.00 -0.16 -0.12 0.00 0.04 -0.27 0.04 0.18 -0.01 -0.01 -0.06 -0.00 -0.02 -0.07 0.12 -0.00 0.04 0.27 -0.04 0.18 0.01 0.01 -0.06 0.00 0.02 -0.07 0.04 -0.01 -0.02 0.04 -0.01 0.02 0.03 0.01 -0.00 -0.02 -0.00 -0.02 -0.02 -0.00 0.02 0.00 0.04 -0.00 0.10 0.00 0.00 0.12 0.05 0.00 0.16 -0.03 0.00 0.13 -0.03 0.00 -0.10 0.01 0.24 -0.29 0.04 0.48 -0.05 0.00 0.13 -0.15 -0.05 0.18 -0.10 0.01 -0.24 -0.29 0.04 -0.48 -0.05 0.00 -0.13 -0.15 -0.05 -0.18 0.12 0.06 -0.09 -0.12 -0.06 -0.09 0.00 0.00 -0.13 0.10 0.11 -0.00 -0.10 -0.11 -0.00 0.00 -0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.49 0.00 0.00 -0.01 0.00 -0.00 -0.16 -0.11 0.15 0.14 -0.30 0.22 0.30 0.06 0.09 -0.07 0.03 0.07 -0.05 0.11 -0.15 0.14 0.30 -0.22 0.30 -0.06 -0.09 -0.07 -0.03 -0.07 -0.05 -0.11 0.00 -0.04 0.11 -0.00 -0.04 -0.00 -0.00 0.04 -0.12 -0.01 -0.07 0.12 0.01 -0.07 -0.00 -0.00 0.10 0.00 -0.00 0.25 0.00 -0.00 0.86 0.00 -0.00 -0.13 -0.00 -0.00 -0.09 -0.02 -0.02 -0.06 0.01 -0.03 -0.10 -0.14 0.01 0.00 -0.12 -0.00 -0.02 0.02 0.02 -0.06 -0.01 0.03 -0.10 0.14 -0.01 0.00 0.12 0.00 -0.02 0.03 0.06 0.02 0.03 0.06 -0.02 -0.01 -0.07 0.00 0.14 -0.02 -0.08 0.14 -0.02 0.08 0.01 -0.10 0.00 0.01 -0.07 -0.00 0.03 -0.04 -0.00 0.02 -0.07 0.00 0.01 -0.07 0.00 0.12 -0.01 -0.08 0.18 0.01 -0.20 -0.15 0.05 0.18 -0.39 0.11 0.37 0.12 -0.01 0.08 0.18 0.01 0.20 -0.15 0.05 -0.18 -0.39 0.11 -0.37 0.25 -0.19 0.05 -0.25 0.19 0.05 -0.00 -0.00 -0.01 0.24 -0.23 -0.04 -0.24 0.23 -0.04 -0.00 -0.00 0.25 -0.00 -0.00 -0.01 -0.00 0.00 0.26 0.00 -0.00 -0.13 -0.00 -0.00 -0.05 -0.11 -0.08 -0.10 -0.18 -0.05 -0.05 -0.03 -0.05 0.08 -0.15 0.19 0.28 0.11 0.08 -0.10 0.18 0.05 -0.05 0.03 0.05 0.08 0.15 -0.19 0.28 0.15 -0.18 -0.01 0.15 -0.18 0.01 0.21 0.18 0.00 0.06 -0.15 0.01 0.06 -0.15 -0.01 0.18 0.23 0.00 0.03 0.18 0.00 -0.06 0.01 0.00 -0.08 0.21 -0.00 0.14 0.25 -0.00 -0.09 -0.06 -0.11 -0.08 -0.13 -0.02 -0.12 -0.06 -0.00 -0.32 0.17 0.24 -0.09 -0.06 0.11 -0.08 -0.13 0.02 -0.12 -0.06 0.00 -0.32 0.17 -0.24 -0.17 -0.07 0.06 -0.17 -0.07 -0.06 0.22 -0.20 -0.00 -0.04 -0.07 0.12 -0.04 -0.07 -0.12 0.05 0.04 -0.00 0.33 -0.14 -0.00 0.25 -0.29 0.00 0.06 0.18 -0.00 -0.19 0.14 -0.00 -0.00 0.09 0.01 0.23 -0.05 -0.08 -0.16 0.07 -0.07 0.14 0.02 -0.30 -0.00 0.09 -0.01 0.23 -0.05 0.08 -0.16 0.07 0.07 0.14 0.02 0.30 0.07 0.02 -0.12 -0.07 -0.02 -0.12 0.00 -0.00 0.05 0.16 0.01 -0.10 -0.16 -0.01 -0.10 0.00 -0.00 0.01 0.00 -0.00 0.04 0.00 -0.00 -0.28 0.00 0.00 0.11 -0.00 0.00 0.05 0.15 0.06 -0.03 0.06 0.06 0.09 -0.10 0.06 0.03 -0.49 0.07 0.31 -0.15 -0.06 -0.03 -0.06 -0.06 0.09 0.10 -0.06 0.03 0.49 -0.07 0.31 -0.06 0.11 0.07 -0.06 0.11 -0.07 0.25 0.04 -0.00 -0.09 0.04 -0.09 -0.09 0.04 0.09 0.27 0.03 -0.00 -0.04 0.06 0.00 -0.13 -0.10 -0.00 -0.11 -0.02 0.00 0.02 -0.01 0.00 -0.07 -0.08 0.04 0.16 -0.06 -0.34 0.03 -0.05 0.16 0.40 -0.12 -0.13 -0.07 -0.08 -0.04 0.16 -0.06 0.34 0.03 -0.05 -0.16 0.40 -0.12 0.13 0.04 -0.07 -0.01 -0.04 0.07 -0.01 0.00 0.00 0.01 0.17 -0.12 -0.05 -0.17 0.12 -0.05 0.00 0.00 -0.14 -0.00 -0.00 0.03 -0.00 -0.00 -0.18 -0.00 0.00 0.06 0.00 -0.00 -0.09 -0.03 0.06 0.04 0.36 -0.09 -0.28 -0.10 0.05 -0.00 0.29 -0.02 -0.31 0.03 -0.06 0.04 -0.36 0.09 -0.28 0.10 -0.05 -0.00 -0.29 0.02 -0.31 -0.08 0.04 0.03 -0.08 0.04 -0.03 0.14 -0.01 -0.00 -0.21 0.11 0.10 -0.21 0.11 -0.10 0.17 -0.04 0.00 0.00 -0.02 0.00 -0.04 -0.10 0.00 -0.03 -0.04 0.00 -0.01 -0.04 0.00 0.03 -0.01 -0.03 -0.33 0.13 0.24 0.06 -0.02 -0.05 -0.34 0.07 0.28 0.03 -0.01 0.03 -0.33 0.13 -0.24 0.06 -0.02 0.05 -0.34 0.07 -0.28 0.04 0.08 -0.08 -0.04 -0.08 -0.08 0.00 0.00 0.01 -0.05 0.11 -0.08 0.05 -0.11 -0.08 -0.00 0.00 0.61 0.00 -0.00 -0.14 0.00 0.00 0.39 0.00 0.00 -0.08 -0.00 -0.00 -0.03 0.03 -0.02 0.07 0.25 -0.02 -0.26 0.00 -0.01 0.12 0.10 -0.16 -0.01 -0.03 0.02 0.07 -0.25 0.02 -0.26 -0.00 0.01 0.12 -0.10 0.16 -0.01 0.00 0.06 -0.00 0.00 0.06 0.00 -0.05 0.03 -0.00 0.08 -0.00 -0.08 0.08 -0.00 0.08 -0.19 0.22 -0.00 0.22 -0.00 0.00 0.38 0.27 -0.00 0.07 -0.15 -0.00 0.10 -0.16 -0.00 -0.14 -0.06 -0.14 -0.36 0.12 -0.15 0.01 0.02 0.00 0.15 0.19 -0.04 -0.14 -0.06 0.14 -0.36 0.12 0.15 0.01 0.02 -0.00 0.15 0.19 0.04 0.01 0.14 -0.07 0.01 0.14 0.07 0.03 -0.03 -0.00 0.45 -0.07 -0.32 0.45 -0.07 0.32 0.08 -0.09 -0.00 0.02 -0.01 0.00 -0.02 -0.08 -0.00 -0.01 0.06 -0.00 0.03 0.07 -0.00 -0.01 -0.06 0.00 -0.04 -0.13 0.17 -0.05 -0.06 -0.08 -0.14 -0.23 -0.10 -0.01 -0.06 -0.00 -0.04 -0.13 -0.17 -0.05 -0.06 0.08 -0.14 -0.23 0.10 0.02 0.05 0.02 -0.02 -0.05 0.02 0.00 -0.00 -0.00 -0.09 0.17 0.20 0.09 -0.17 0.20 0.00 -0.00 0.70 0.00 -0.00 -0.05 0.00 0.00 0.12 0.00 -0.00 0.20 0.00 -0.00 0.41 -0.09 -0.02 -0.06 0.02 -0.14 -0.05 -0.06 0.01 -0.10 -0.09 0.08 -0.06 0.09 0.02 -0.06 -0.02 0.14 -0.05 0.06 -0.01 -0.10 0.09 -0.08 -0.06 0.01 0.10 -0.08 -0.01 -0.10 -0.08 0.00 0.00 0.01 0.09 0.06 -0.13 -0.09 -0.06 -0.13 0.00 -0.00 -0.41 -0.00 0.00 0.08 -0.00 0.00 -0.19 0.00 -0.00 0.09 0.00 -0.00 0.41 -0.08 -0.05 -0.11 -0.27 0.11 -0.12 0.02 0.04 0.14 0.33 0.04 -0.08 0.08 0.05 -0.11 0.27 -0.11 -0.12 -0.02 -0.04 0.14 -0.33 -0.04 -0.08 -0.07 -0.02 0.07 -0.07 -0.02 -0.07 -0.14 -0.08 0.00 0.29 -0.22 -0.16 0.29 -0.22 0.16 -0.35 0.19 -0.00 0.08 -0.00 0.00 0.04 -0.07 -0.00 -0.10 0.24 0.00 -0.14 0.25 0.00 0.01 -0.03 -0.01 -0.15 0.06 0.09 0.14 -0.05 0.11 0.03 0.13 0.27 0.01 -0.03 0.01 -0.15 0.06 -0.09 0.14 -0.05 -0.11 0.03 0.13 -0.27 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.08 0.02 0.02 -0.08 0.02 -0.02 0.03 -0.05 0.00 -0.04 -0.00 0.00 -0.08 -0.05 -0.00 0.01 0.04 0.00 0.06 0.05 0.00 0.07 -0.02 -0.07 -0.35 0.08 0.38 -0.06 0.02 0.06 0.34 -0.06 -0.27 0.07 -0.02 0.07 -0.35 0.08 -0.38 -0.06 0.02 -0.06 0.34 -0.06 0.27 0.01 -0.03 0.02 -0.01 0.03 0.02 -0.00 -0.00 -0.02 -0.01 -0.02 0.02 0.01 0.02 0.02 -0.00 0.00 0.27 0.00 0.00 -0.04 0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.09 -0.00 -0.03 -0.30 0.09 0.39 -0.08 0.01 0.02 0.30 -0.10 -0.30 -0.09 0.00 -0.03 0.30 -0.09 0.39 0.08 -0.01 0.02 -0.30 0.10 -0.30 -0.06 -0.07 0.05 -0.06 -0.07 -0.05 0.07 0.03 -0.00 0.51 -0.28 -0.08 0.51 -0.28 0.08 -0.03 0.17 0.00 -0.05 0.10 0.00 -0.00 0.21 -0.00 -0.03 -0.13 -0.00 0.04 -0.13 -0.00 0.05 0.04 0.03 -0.12 0.23 -0.03 -0.02 0.03 -0.02 0.01 -0.02 -0.06 0.05 0.04 -0.03 -0.12 0.23 0.03 -0.02 0.03 0.02 0.01 -0.02 0.06 -0.05 -0.04 0.01 0.05 0.04 0.01 0.00 -0.00 0.05 0.17 -0.20 -0.19 -0.17 0.20 -0.19 -0.00 0.00 -0.27 -0.00 0.00 -0.16 -0.00 -0.00 0.70 0.00 -0.00 0.08 0.00 0.00 0.30 0.01 0.04 -0.01 -0.06 0.13 -0.05 0.02 0.03 -0.01 -0.01 0.14 0.06 -0.01 -0.04 -0.01 0.06 -0.13 -0.05 -0.02 -0.03 -0.01 0.01 -0.14 0.06 -0.03 0.01 0.07 -0.03 0.01 -0.07 0.00 -0.09 -0.00 0.15 -0.05 0.06 0.15 -0.05 -0.06 0.19 -0.35 0.00 -0.12 0.02 0.00 -0.14 0.04 -0.00 0.18 0.04 0.00 0.62 0.11 -0.00 -0.06 -0.02 -0.03 0.06 -0.17 0.04 0.01 0.03 -0.02 0.07 0.32 0.07 -0.06 -0.02 0.03 0.06 -0.17 -0.04 0.01 0.03 0.02 0.07 0.32 -0.07 -0.07 -0.07 -0.01 0.07 0.07 -0.01 0.00 0.00 -0.08 -0.17 -0.20 -0.32 0.17 0.20 -0.32 -0.00 0.00 0.62 0.00 -0.00 0.05 0.00 -0.00 -0.27 -0.00 -0.00 0.04 -0.00 -0.00 -0.05 -0.00 0.04 -0.01 -0.05 0.13 -0.09 0.05 0.02 0.03 0.08 0.20 0.10 0.00 -0.04 -0.01 0.05 -0.13 -0.09 -0.05 -0.02 0.03 -0.08 -0.20 0.10 -0.04 0.06 0.04 0.04 -0.06 0.04 0.00 -0.00 -0.07 0.63 -0.15 -0.06 -0.63 0.15 -0.06 0.00 -0.00 0.25 -0.00 0.00 0.03 0.00 0.00 -0.08 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.09 -0.15 -0.01 0.00 0.02 0.00 0.02 0.01 0.00 -0.00 0.01 -0.01 0.09 0.15 -0.01 0.01 0.01 0.04 0.01 0.01 -0.04 -0.02 -0.04 0.00 0.07 0.10 0.24 0.07 0.10 -0.24 0.24 -0.40 -0.00 0.02 0.04 -0.00 0.34 0.64 -0.00 -0.05 0.02 0.00 -0.28 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.06 0.06 -0.01 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.06 -0.06 -0.01 -0.02 0.00 -0.00 -0.03 0.01 -0.01 0.04 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.08 -0.02 -0.08 -0.08 0.02 -0.08 0.00 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.07 -0.00 0.00 0.01 -0.00 0.00 -0.26 -0.00 -0.03 -0.01 0.18 -0.36 0.29 0.00 0.01 0.01 0.15 0.41 0.07 0.00 0.03 -0.01 -0.18 0.36 0.29 -0.00 -0.01 0.01 -0.15 -0.41 0.07 -0.00 0.01 0.02 -0.00 0.01 -0.02 0.02 0.04 0.00 -0.00 -0.05 -0.12 -0.00 -0.05 0.12 -0.08 0.18 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 -0.34 -0.10 -0.00 0.01 -0.02 0.01 0.16 -0.31 0.28 -0.01 0.01 -0.02 0.14 0.42 0.05 0.01 -0.02 -0.01 0.16 -0.31 -0.28 -0.01 0.01 0.02 0.14 0.42 -0.05 0.03 0.03 0.07 0.03 0.03 -0.07 -0.02 0.02 -0.00 0.23 0.18 0.49 0.23 0.18 -0.49 -0.26 0.35 -0.00 0.01 -0.01 -0.00 -0.12 -0.26 0.00 -0.02 -0.02 -0.00 0.08 -0.00 0.00 -0.01 -0.03 0.00 0.03 -0.10 0.06 -0.01 0.00 -0.01 -0.04 -0.11 -0.04 -0.01 -0.03 -0.00 0.03 -0.10 -0.06 -0.01 0.00 0.01 -0.04 -0.11 0.04 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.01 -0.00 0.03 0.00 -0.00 0.04 -0.00 -0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.14 -0.00 0.00 0.90 0.03 -0.01 0.05 0.06 -0.04 0.05 -0.01 0.03 -0.02 0.07 0.22 0.00 -0.03 0.01 0.05 -0.06 0.04 0.05 0.01 -0.03 -0.02 -0.07 -0.22 0.00 -0.02 -0.01 -0.03 0.02 0.01 -0.03 0.00 0.00 -0.01 0.16 0.11 0.30 -0.16 -0.11 0.30 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.22 0.03 -0.05 0.05 -0.16 0.29 -0.25 -0.03 -0.05 -0.02 0.13 0.39 0.05 -0.03 0.05 0.05 0.16 -0.29 -0.25 0.03 0.05 -0.02 -0.13 -0.39 0.05 0.01 -0.01 0.05 0.01 -0.01 -0.05 0.06 -0.04 0.00 -0.13 -0.08 -0.17 -0.13 -0.08 0.17 -0.24 0.37 0.00 -0.07 -0.05 -0.00 0.17 0.41 -0.00 0.01 -0.00 -0.00 0.09 0.01 0.00 -0.03 0.04 -0.05 0.10 -0.21 0.18 0.03 0.03 0.02 -0.13 -0.35 -0.03 -0.03 0.04 0.05 0.10 -0.21 -0.18 0.03 0.03 -0.02 -0.13 -0.35 0.03 0.01 0.01 -0.07 0.01 0.01 0.07 0.03 -0.10 0.00 -0.09 0.09 0.03 -0.09 0.09 -0.03 -0.26 0.28 0.00 -0.00 -0.01 -0.00 0.18 0.34 0.00 -0.14 0.00 -0.00 0.69 0.13 0.00 0.04 -0.03 0.05 -0.01 0.07 -0.05 -0.02 0.00 -0.02 0.07 0.23 0.01 0.04 -0.03 -0.05 -0.01 0.07 0.05 -0.02 0.00 0.02 0.07 0.23 -0.01 0.03 0.03 0.01 0.03 0.03 -0.01 0.06 -0.06 -0.00 -0.04 0.06 0.02 -0.04 0.06 -0.02 -0.28 0.39 -0.00 -0.12 -0.03 0.00 0.01 0.25 -0.00 0.15 0.07 0.00 -0.53 -0.02 -0.00 0.01 -0.02 0.02 -0.14 0.26 -0.24 -0.04 -0.06 -0.03 0.05 0.17 0.01 0.01 -0.02 -0.02 -0.14 0.26 0.24 -0.04 -0.06 0.03 0.05 0.17 -0.01 0.11 0.05 0.26 0.11 0.05 -0.26 -0.09 0.04 0.00 -0.32 -0.15 -0.36 -0.32 -0.15 0.36 0.04 -0.15 -0.00 0.06 -0.02 -0.00 0.01 -0.14 -0.00 -0.06 -0.01 0.00 0.32 0.04 -0.00 0.02 0.02 0.05 -0.07 0.19 -0.07 -0.07 -0.08 -0.08 -0.01 0.05 -0.08 0.02 0.02 -0.05 -0.07 0.19 0.07 -0.07 -0.08 0.08 -0.01 0.05 0.08 -0.08 -0.11 -0.09 0.08 0.11 -0.09 0.00 -0.00 -0.02 0.18 0.13 0.56 -0.18 -0.13 0.56 -0.00 0.00 0.11 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.00 0.00 0.00 -0.00 0.00 0.08 -0.03 0.05 -0.04 0.10 -0.17 0.15 0.06 0.03 0.07 0.00 -0.14 0.05 0.03 -0.05 -0.04 -0.10 0.17 0.15 -0.06 -0.03 0.07 -0.00 0.14 0.05 0.05 0.01 0.02 0.05 0.01 -0.02 -0.02 -0.31 0.00 -0.27 0.01 -0.14 -0.27 0.01 0.14 -0.30 -0.02 -0.00 0.05 0.38 -0.00 -0.36 -0.30 -0.00 0.01 -0.06 -0.00 -0.36 -0.12 0.00 -0.00 -0.08 0.01 -0.02 -0.08 0.00 0.01 0.10 -0.02 -0.12 -0.12 -0.04 -0.00 -0.08 -0.01 -0.02 -0.08 -0.00 0.01 0.10 0.02 -0.12 -0.12 0.04 -0.01 -0.04 0.05 -0.01 -0.04 -0.05 -0.02 0.14 0.00 -0.05 -0.14 -0.14 -0.05 -0.14 0.14 0.15 -0.03 -0.00 -0.04 -0.17 0.00 0.14 0.13 -0.00 0.00 0.10 -0.00 -0.13 0.10 -0.00 0.04 -0.30 0.10 -0.19 0.02 -0.25 0.03 0.32 -0.06 -0.21 -0.12 -0.14 0.04 -0.30 -0.10 -0.19 0.02 0.25 0.03 0.32 0.06 -0.21 -0.12 0.14 -0.01 -0.08 -0.02 0.01 0.08 -0.02 -0.00 0.00 -0.02 -0.06 -0.07 0.00 0.06 0.07 0.00 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.02 -0.00 0.00 -0.31 0.02 -0.32 0.10 -0.17 -0.09 -0.19 0.06 0.38 -0.04 -0.22 -0.18 -0.14 -0.02 0.32 0.10 0.17 0.09 -0.19 -0.06 -0.38 -0.04 0.22 0.18 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.07 -0.04 -0.00 0.01 -0.09 -0.00 -0.15 0.98 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.05 0.02 0.01 0.05 0.02 -0.00 -0.00 -0.00 0.15 0.61 -0.30 -0.15 -0.61 -0.30 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.05 -0.03 0.07 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.01 -0.05 0.03 0.07 -0.01 -0.05 0.03 -0.01 -0.05 -0.03 0.00 0.01 -0.00 0.15 0.61 -0.30 0.15 0.61 0.30 -0.04 -0.03 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 0.06 -0.04 0.08 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.01 0.01 0.06 -0.04 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 -0.15 -0.11 -0.00 -0.08 0.04 0.00 0.86 -0.46 -0.00 0.00 0.01 0.00 0.01 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.04 0.02 0.08 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.01 -0.19 -0.22 -0.13 -0.03 0.02 -0.04 0.34 -0.21 0.48 -0.02 -0.02 0.01 0.19 0.22 -0.13 0.03 -0.02 -0.04 -0.34 0.21 0.48 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.10 0.04 -0.02 -0.10 -0.04 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.02 0.02 0.01 -0.19 -0.22 -0.13 -0.03 0.02 -0.04 0.34 -0.20 0.47 0.02 0.02 -0.01 -0.19 -0.22 0.13 -0.03 0.02 0.04 0.34 -0.20 -0.47 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.02 0.37 0.44 0.26 -0.01 0.02 -0.02 0.17 -0.11 0.24 0.03 0.04 -0.02 -0.37 -0.44 0.26 0.01 -0.02 -0.02 -0.17 0.11 0.24 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.13 0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.00 -0.03 -0.04 -0.02 0.37 0.43 0.25 -0.01 0.01 -0.02 0.17 -0.10 0.24 -0.03 -0.04 0.02 0.37 0.43 -0.25 -0.01 0.01 0.02 0.17 -0.10 -0.24 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.06 0.00 0.01 0.04 -0.02 0.01 0.04 0.02 0.78 0.57 -0.00 -0.01 0.01 -0.00 0.16 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.06 -0.07 -0.04 0.00 -0.00 0.00 -0.03 0.02 -0.04 0.00 0.01 -0.00 -0.06 -0.07 0.04 0.00 -0.00 -0.00 -0.03 0.02 0.04 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 298.150 1.00000 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 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 117.07043 728.88158 783.92548 889.81424 0.3139 0.0 0.94946 0.94946 0.0 -0.3139 -0.0 1.0 -0.0 asymmetric 1 0.11883 0.11049 0.09734 2.47604 2.30218 2.02822 397456.5 360.52 385.72 497.77 595.76 646.29 738.72 761.14 821.04 887.09 967.96 1075.86 1094.53 1130.23 1255.17 1283.54 1294.06 1324.15 1333.94 1379.28 1390.17 1452.24 1491.36 1514.09 1525.18 1592.39 1653.78 1664.44 1678.74 1713.53 1762.56 1875.99 1887.84 1913.00 2023.53 2040.00 2056.14 2265.40 2438.84 2450.17 4539.78 4568.40 4575.38 4584.53 4602.37 4604.36 4633.05 4634.05 4642.01 0.151383 0.157884 0.158828 0.121293 -347.279832 -347.273331 -347.272387 -347.309923 99.074 28.257 79.000 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 27.721 97.296 22.296 11.091 1 0.663 1.762 1.727 2 0.673 1.732 1.609 3 0.724 1.583 1.184 4 0.778 1.440 0.912 5 0.808 1.363 0.798 6 0.869 1.220 0.625 7 0.884 1.186 0.589 8 0.927 1.095 0.503 9 0.976 0.997 0.422 0.161931e-55 -55.790669 -128.462764 0.692958e+14 13.840707 31.869405 0.127422e-68 -68.894755 -158.636036 1 0.778686e+00 -0.108638 -0.250148 2 0.721592e+00 -0.141708 -0.326296 3 0.534674e+00 -0.271911 -0.626099 4 0.425969e+00 -0.370622 -0.853389 5 0.382015e+00 -0.417920 -0.962296 6 0.316267e+00 -0.499946 -1.151168 7 0.302589e+00 -0.519146 -1.195378 8 0.269526e+00 -0.569399 -1.311089 9 0.238049e+00 -0.623333 -1.435277 0.545282e+01 0.736621 1.696133 1 0.142539e+01 0.153934 0.354447 2 0.137789e+01 0.139215 0.320555 3 0.123204e+01 0.090623 0.208668 4 0.115685e+01 0.063276 0.145699 5 0.112923e+01 0.052784 0.121539 6 0.109163e+01 0.038075 0.087671 7 0.108443e+01 0.035202 0.081056 8 0.106802e+01 0.028579 0.065805 9 0.105378e+01 0.022748 0.052380 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.255247e+06 5.406961 12.449988 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2576 -0.2453 0.0000 1.2813 -42.0186 -36.0568 -44.6056 1.6983 0.0000 0.0000 -1.1249 4.8369 -3.7120 1.6983 0.0000 0.0000 -16.4389 -1.0894 -0.0000 -2.4629 4.3693 -0.0000 14.9339 -5.5544 -0.0000 0.0000 -264.6938 -337.8409 -348.5940 -19.7427 -0.0000 -6.0634 -0.0000 0.0000 -0.0000 -96.7409 -95.4075 -109.2276 0.0000 -0.0000 -5.3873 (A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(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' -347.4312151 5.586E-9 2.438E-5 0.1513832 0.157884 -0.818318,3.5780656,-2.7597476,1.2937924,0.,0. CS [SG(C3H3),X(C6H6)] -0.4954565 -0.0930132 0. 0.3833967 -0.2199412 0.190624 -0.1080987 0.1580083 -0.0340032 -0.0287036 0.1242781 0.1636093 0.3833967 -0.2199412 -0.1906239 -0.1080987 0.1580083 0.0340032 0.0287036 -0.1242781 0.1636093 -0.2506435 0.3351076 0. 0.4543355 -0.5281768 0. 0. 0. -0.2669049 0.0870254 0.0407968 -0.0363711 -0.0262268 0.1189917 -0.0196766 -0.0300798 -0.0039577 0.0988578 0.0870254 0.0407968 0.0363711 -0.0262268 0.1189917 0.0196766 0.0300798 0.0039577 0.0988578 0.1068727 0.0370048 0. 0.0525713 0.1106494 0. 0. 0. 0.1412065 0.0910093 0.1099107 0. 0.0347671 0.448329 0. 0. 0. -0.046326 0.1801291 -0.0373813 0. -0.0400478 0.1352234 0. 0. 0. 0.1668879 -0.5193054 -0.2397021 0. -0.0319905 0.1575618 0. 0. 0. -0.1228154 0.0655746 0.0117261 0. 0.0017613 0.0666932 0. 0. 0. 0.08728 0.1414611 0.0705932 0.2353777 -0.0628064 -0.0580444 -0.1022036 0.0360703 -0.1397447 0.2282523 0.1538897 0.0066625 -0.0067557 0.0255317 0.1363594 0.0479032 -0.0609103 0.0149204 0.0788913 -0.1856214 0.0388567 0.024868 -0.043625 -0.1675922 0.0642664 -0.065593 0.0576395 -0.2410789 0.0830302 -0.0453009 -0.0333822 -0.0204733 0.1171372 -0.0058021 0.0476779 0.0087544 0.1918041 0.1414611 0.0705932 -0.2353777 -0.0628064 -0.0580444 0.1022036 -0.0360703 0.1397447 0.2282523 0.1538896 0.0066625 0.0067557 0.0255317 0.1363594 -0.0479032 0.0609103 -0.0149204 0.0788913 -0.1856214 0.0388567 -0.024868 -0.043625 -0.1675922 -0.0642664 0.065593 -0.0576395 -0.2410789 0.0830302 -0.0453009 0.0333822 -0.0204733 0.1171373 0.0058021 -0.0476779 -0.0087544 0.1918041 76.1374828|3.4032253|93.8338729|0.|0.0000002|76.7573641 0.000047634 0.000012802 -0.000040635 0.000047634 0.000012802 0.000040635 -0.000085818 0.000041511 -0.000000000 0.000004408 -0.000007409 0.000000566 0.000004408 -0.000007409 -0.000000566 0.000010893 -0.000011641 0.000000000 0.000016161 0.000012957 0.000000000 -0.000005739 -0.000016662 -0.000000000 -0.000025392 -0.000048849 0.000000000 -0.000005840 0.000012124 0.000000000 0.000007752 0.000043273 -0.000020761 -0.000003809 0.000002923 -0.000003796 -0.000005753 -0.000047409 -0.000023348 -0.000002365 0.000001101 0.000003690 0.000007752 0.000043273 0.000020761 -0.000003809 0.000002923 0.000003796 -0.000005753 -0.000047409 0.000023348 -0.000002365 0.000001101 -0.000003690 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:-.0307,-1.3018,.7341;-.0307,-1.3018,-.7341;-1.3558,-.7113,0;-.2684,-2.262,1.2118;-.2684,-2.262,-1.2118;-2.2459,-1.3482,0;-1.4201,.6533,0;-2.3876,1.1751,0;-.1664,1.4197,0;-.3251,2.5073,0;.7486,.963,1.1422;1.4052,1.7173,1.5909;.7395,-.3266,1.4943;1.3385,-.6962,2.3348;.7486,.963,-1.1422;1.4052,1.7173,-1.5909;.7395,-.3266,-1.4943;1.3385,-.6962,-2.3348;