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)] RPBE1PBE def2SVP FOpt # opt=(maxcyc=15,gdiis) freq em=gd3bj PBE1PBE/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/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo/em=gd3bj PBE1PBE/A_SVP.log # opt=(maxcyc=15,gdiis) freq em=gd3bj PBE1PBE/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=-13,124=41/1,2,3 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=-13,124=41/1,2,3 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) 0.01095 0.01250 0.01390 0.01563 0.01814 0.02005 0.02173 0.02174 0.02610 0.02711 0.02819 0.03394 0.03529 0.04833 0.06301 0.09268 0.09313 0.09997 0.10158 0.12578 0.13837 0.15568 0.15976 0.15991 0.16002 0.16225 0.17714 0.18639 0.21025 0.21635 0.27278 0.27399 0.30378 0.31679 0.34236 0.34362 0.35496 0.35564 0.35642 0.35734 0.35746 0.35867 0.35909 0.36169 0.38483 0.48734 0.53876 0.62391 1 2 0.00017976 0.00000003 0.00000044 0.00000043 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 2.78437 3.07151 2.06755 2.74939 3.07151 2.06755 2.74939 2.06141 2.58730 2.06794 2.77083 2.06898 2.89882 2.89882 2.06360 2.53354 2.06494 2.06360 2.53354 2.06494 2.01997 2.11578 1.92105 2.00947 2.06407 2.01997 2.11578 1.92105 2.00947 2.06407 2.04134 1.98584 2.04134 1.98584 2.13859 2.11112 2.07259 2.09948 1.98112 1.93847 1.93847 1.96397 1.96397 1.65313 2.04588 2.07328 2.16357 2.10640 2.05661 2.11936 2.04588 2.07328 2.16357 2.10640 2.05661 2.11936 -0.00000 -2.70673 2.70673 0.00000 -0.07772 2.57627 -2.46427 0.18973 0.75614 -2.34282 -0.50886 2.67537 -2.83090 0.35333 0.07772 -2.57627 2.46427 -0.18973 -0.75614 2.34282 0.50886 -2.67537 2.83090 -0.35333 -2.62340 0.51819 2.62340 -0.51819 -0.00000 3.14159 3.14159 -0.90803 0.90803 0.00000 2.23356 -2.23356 -2.59942 0.57329 -0.35661 2.81610 1.68141 -1.42906 2.59942 -0.57329 0.35661 -2.81610 -1.68141 1.42906 0.11526 -3.07051 -2.99297 0.10444 -0.11526 3.07051 2.99297 -0.10444 -0.00008 0.00008 0.00002 -0.00005 0.00008 0.00002 -0.00005 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00001 0.00008 0.00001 0.00001 0.00008 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 0.00045 0.00005 0.00002 0.00045 0.00005 0.00002 0.00005 -0.00009 0.00008 -0.00005 0.00002 0.00015 0.00015 0.00005 -0.00003 0.00008 0.00005 -0.00003 0.00008 0.00003 0.00001 -0.00009 -0.00009 0.00003 0.00003 0.00001 -0.00009 -0.00009 0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00012 -0.00005 0.00010 -0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00014 0.00001 0.00013 0.00003 -0.00006 0.00003 -0.00014 0.00001 0.00013 0.00003 -0.00006 0.00003 0.00000 -0.00016 0.00016 -0.00000 -0.00015 -0.00001 0.00000 0.00015 -0.00002 -0.00002 -0.00008 -0.00008 0.00014 0.00014 0.00015 0.00001 -0.00000 -0.00015 0.00002 0.00002 0.00008 0.00008 -0.00014 -0.00014 -0.00011 -0.00011 0.00011 0.00011 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00008 0.00008 0.00004 0.00004 -0.00002 -0.00002 -0.00008 -0.00008 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00031 0.00029 -0.00002 -0.00017 0.00029 -0.00002 -0.00017 -0.00004 -0.00007 -0.00007 -0.00000 0.00002 -0.00020 -0.00020 -0.00003 0.00014 -0.00005 -0.00003 0.00014 -0.00005 -0.00001 -0.00008 -0.00006 -0.00003 0.00007 -0.00001 -0.00008 -0.00006 -0.00003 0.00007 -0.00021 -0.00001 -0.00021 -0.00001 0.00032 -0.00004 -0.00002 0.00006 0.00007 0.00019 0.00019 -0.00005 -0.00005 -0.00043 0.00005 -0.00005 0.00000 0.00003 -0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00024 0.00004 -0.00027 0.00001 -0.00000 -0.00020 -0.00009 -0.00029 -0.00005 -0.00025 0.00024 -0.00004 0.00027 -0.00001 0.00000 0.00020 0.00009 0.00029 0.00005 0.00025 -0.00012 -0.00012 0.00012 0.00012 -0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 -0.00004 -0.00021 0.00018 0.00000 -0.00011 -0.00028 0.00004 0.00021 -0.00018 -0.00000 0.00011 0.00028 0.00023 0.00044 0.00004 0.00025 -0.00023 -0.00044 -0.00004 -0.00025 -0.00036 0.00074 0.00003 -0.00014 0.00074 0.00003 -0.00014 0.00001 -0.00016 0.00001 -0.00005 0.00004 -0.00005 -0.00005 0.00002 0.00011 0.00003 0.00002 0.00011 0.00003 0.00001 -0.00007 -0.00014 -0.00012 0.00010 0.00001 -0.00007 -0.00014 -0.00012 0.00010 -0.00023 -0.00006 -0.00023 -0.00006 0.00045 -0.00009 0.00008 0.00001 0.00013 0.00019 0.00019 -0.00006 -0.00006 -0.00046 -0.00009 -0.00004 0.00013 0.00006 -0.00006 0.00001 -0.00009 -0.00004 0.00013 0.00006 -0.00006 0.00001 -0.00000 -0.00013 0.00013 0.00000 -0.00039 0.00003 -0.00026 0.00016 -0.00002 -0.00022 -0.00017 -0.00037 0.00009 -0.00011 0.00039 -0.00003 0.00026 -0.00016 0.00002 0.00022 0.00017 0.00037 -0.00009 0.00011 -0.00023 -0.00023 0.00023 0.00023 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 0.00018 -0.00018 -0.00002 -0.00020 0.00025 0.00008 -0.00006 -0.00024 0.00002 0.00020 -0.00025 -0.00008 0.00006 0.00024 0.00026 0.00047 0.00008 0.00028 -0.00026 -0.00047 -0.00008 -0.00028 2.78401 3.07225 2.06758 2.74925 3.07225 2.06758 2.74925 2.06142 2.58714 2.06795 2.77078 2.06902 2.89877 2.89877 2.06362 2.53364 2.06497 2.06362 2.53364 2.06497 2.01999 2.11571 1.92091 2.00935 2.06417 2.01999 2.11571 1.92091 2.00935 2.06417 2.04111 1.98578 2.04111 1.98578 2.13904 2.11102 2.07267 2.09949 1.98125 1.93866 1.93866 1.96391 1.96391 1.65267 2.04580 2.07324 2.16370 2.10646 2.05655 2.11937 2.04580 2.07324 2.16370 2.10646 2.05655 2.11937 -0.00000 -2.70686 2.70686 0.00000 -0.07811 2.57630 -2.46453 0.18989 0.75612 -2.34304 -0.50903 2.67500 -2.83081 0.35322 0.07811 -2.57630 2.46453 -0.18989 -0.75612 2.34304 0.50903 -2.67500 2.83081 -0.35322 -2.62363 0.51797 2.62363 -0.51797 0.00000 3.14159 3.14159 -0.90785 0.90785 0.00000 2.23374 -2.23374 -2.59944 0.57310 -0.35635 2.81618 1.68135 -1.42930 2.59944 -0.57310 0.35635 -2.81618 -1.68135 1.42930 0.11552 -3.07005 -2.99289 0.10473 -0.11552 3.07005 2.99289 -0.10473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000024 0.000783 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.749274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4734 1.6254 1.0941 1.4549 1.6254 1.0941 1.4549 1.0909 1.3691 1.0943 1.4663 1.0949 1.534 1.534 1.092 1.3407 1.0927 1.092 1.3407 1.0927 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 115.7359 121.2254 110.0681 115.1343 118.2625 115.7359 121.2254 110.0681 115.1343 118.2625 116.9603 113.7805 116.9603 113.7805 122.5322 120.958 118.7505 120.2915 113.51 111.0663 111.0663 112.5274 112.5274 94.7173 117.2204 118.7899 123.9636 120.688 117.835 121.4306 117.2204 118.7899 123.9636 120.688 117.835 121.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -155.0844 155.0844 0.0 -4.4531 147.6094 -141.192 10.8705 43.3236 -134.2339 -29.1553 153.2873 -162.1984 20.2441 4.4531 -147.6094 141.192 -10.8705 -43.3236 134.2339 29.1553 -153.2873 162.1984 -20.2441 -150.3098 29.6902 150.3098 -29.6902 0.0 180.0 180.0 -52.0264 52.0264 0.0 127.9736 -127.9736 -148.9356 32.8472 -20.4322 161.3507 96.3378 -81.8793 148.9356 -32.8472 20.4322 -161.3507 -96.3378 81.8793 6.6039 -175.9274 -171.4845 5.9841 -6.6039 175.9274 171.4845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.48137 -10.47309 -10.47273 -10.46702 -10.44841 -10.43355 -10.43353 -10.41472 -10.41466 -1.13424 -1.02420 -0.97947 -0.97640 -0.86231 -0.83722 -0.81157 -0.75723 -0.71571 -0.69825 -0.67495 -0.66285 -0.65847 -0.65492 -0.59138 -0.58311 -0.56240 -0.55799 -0.55526 -0.52577 -0.46403 -0.43377 -0.28219 -0.17883 -0.14580 -0.11016 -0.06629 -0.05639 -0.05104 -0.04317 -0.03717 -0.01669 0.00774 0.00786 0.02138 0.02202 0.03327 0.07615 0.07649 0.09638 0.11185 0.16480 0.19260 0.20267 0.21875 0.24321 0.24635 0.25647 0.27331 0.28293 0.31250 0.32169 0.35108 0.36315 0.37851 0.38036 0.39663 0.41961 0.42996 0.44022 0.44670 0.47438 0.47441 0.48401 0.49830 0.50348 0.50421 0.53195 0.54059 0.54540 0.54892 0.56129 0.56343 0.56938 0.56955 0.58306 0.61365 0.63640 0.63913 0.67128 0.68988 0.70467 0.74913 0.76403 0.87866 0.89102 0.93030 0.99065 1.04667 1.10652 1.12743 1.18944 1.20391 1.25509 1.29645 1.33890 1.34550 1.39058 1.40437 1.44843 1.46942 1.47076 1.49273 1.52786 1.55609 1.58730 1.59113 1.59883 1.61278 1.62429 1.63278 1.65866 1.66748 1.66784 1.71317 1.72528 1.74721 1.77772 1.78908 1.79933 1.80044 1.82288 1.84522 1.85113 1.88203 1.89593 1.90693 1.91659 1.93282 1.97760 1.98571 2.03026 2.03170 2.05804 2.14144 2.14195 2.20364 2.22357 2.22663 2.23818 2.30470 2.34235 2.39850 2.42566 2.43894 2.50353 2.52682 2.53630 2.58614 2.61614 2.64714 2.64866 2.66845 2.69005 2.73867 2.76422 2.85520 2.89724 2.93650 3.01915 3.25372 3.26858 1-A'. -1.2998 -0.3740 -0.0000 1.3525 -41.4118 -35.1796 -43.5747 1.6866 -0.0000 -0.0000 -1.3565 4.8758 -3.5193 1.6866 -0.0000 -0.0000 -16.4106 -1.3332 -0.0000 -2.7808 3.8376 -0.0000 14.8405 -5.3009 0.0000 -0.0000 -258.9410 -327.7814 -344.3226 -18.8411 -0.0000 -5.9098 -0.0000 0.0000 0.0000 -94.2786 -94.3049 -106.3667 0.0000 -0.0000 -4.7496 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:-.0339,-1.3026,.7367;-.0339,-1.3026,-.7367;-1.3571,-.7127,0;-.2644,-2.2608,1.2118;-.2644,-2.2608,-1.2118;-2.2463,-1.3446,0;-1.4256,.6548,0;-2.391,1.17,0;-.177,1.4235,0;-.3315,2.5074,0;.7543,.9625,1.1284;1.415,1.7124,1.5685;.7397,-.3282,1.4909;1.3359,-.6906,2.3319;.7543,.9625,-1.1284;1.415,1.7124,-1.5685;.7397,-.3282,-1.4909;1.3359,-.6906,-2.3319; 0.000000 1.473424 0.000000 1.625374 1.625374 0.000000 1.094100 2.183583 2.249292 0.000000 2.183583 1.094100 2.249292 2.423593 0.000000 2.332275 2.332275 1.090854 2.497188 2.497188 0.000000 2.512184 2.512184 1.369139 3.364158 3.364158 2.161219 0.000000 3.494704 3.494704 2.147902 4.214472 4.214472 2.518763 1.094305 0.000000 2.827483 2.827483 2.440427 3.879442 3.879442 3.456009 1.466261 2.228470 0.000000 3.891943 3.891943 3.379448 4.920232 4.920232 4.301654 2.151607 2.455688 1.094857 0.000000 2.430071 3.038177 2.921904 3.381490 4.111462 3.949614 2.473867 3.348040 1.533992 2.199719 0.000000 3.446877 4.062390 4.003188 4.328255 5.131907 5.020970 3.412884 4.152120 2.253462 2.478350 1.092013 0.000000 1.454915 2.551544 2.601434 2.195752 3.471057 3.488882 2.806729 3.777433 2.476187 3.377952 1.340690 2.150760 0.000000 2.189856 3.415720 3.562423 2.506263 4.193373 4.324121 3.856684 4.773893 3.492276 4.294752 2.125883 2.522542 1.092720 0.000000 3.038177 2.430071 2.921904 4.111462 3.381490 3.949614 2.473867 3.348040 1.533992 2.199719 2.256834 2.876118 2.920119 3.878747 0.000000 4.062390 3.446877 4.003188 5.131907 4.328255 5.020970 3.412884 4.152120 2.253462 2.478350 2.876118 3.136944 3.738959 4.581825 1.092013 0.000000 2.551544 1.454915 2.601434 3.471057 2.195752 3.488882 2.806729 3.777433 2.476187 3.377952 2.920119 3.738959 2.981898 3.885981 1.340690 2.150760 0.000000 3.415720 2.189856 3.562423 4.193373 2.506263 4.324121 3.856684 4.773893 3.492276 4.294752 3.878747 4.581825 3.885981 4.663745 2.125883 2.522542 1.092720 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:-.0154,-1.3033,.7367;-.0154,-1.3033,-.7367;-1.3453,-.7284,0;-.2352,-2.2641,1.2118;-.2352,-2.2641,-1.2118;-2.2273,-1.3703,0;-1.4292,.6382,0;-2.4004,1.1425,0;-.1894,1.421,0;-.356,2.5031,0;.7471,.9705,1.1284;1.3993,1.7278,1.5685;.7471,-.3202,1.4909;1.3474,-.6759,2.3319;.7471,.9705,-1.1284;1.3993,1.7278,-1.5685;.7471,-.3202,-1.4909;1.3474,-.6759,-2.3319; 2.4825732 2.2949129 2.0355514 = 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 -0.002031415 0.007452587 -0.001190171 -0.002031415 0.007452587 0.001190171 0.014827881 -0.008496209 0.000000000 -0.001530822 -0.007202111 0.003696177 -0.001530822 -0.007202111 -0.003696177 -0.007358770 -0.005079447 -0.000000000 0.003687482 0.007841359 -0.000000000 -0.006844933 0.003657760 0.000000000 0.000111819 -0.006687047 -0.000000000 -0.000856400 0.007216912 0.000000000 -0.003595470 0.007725507 -0.008980279 0.004897742 0.005656288 0.003389923 -0.003489245 -0.010354319 -0.002052009 0.003965670 -0.002504616 0.006298933 -0.003595470 0.007725507 0.008980279 0.004897742 0.005656288 -0.003389923 -0.003489245 -0.010354319 0.002052009 0.003965670 -0.002504616 -0.006298933 0.014827881 0.005569082 9 -347.381510315 PT334.800S Fri Mar 1 16:08:45 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 -0.024494 -0.024494 -0.173871 0.121590 0.121590 0.126933 0.232307 0.120937 -0.145907 0.097467 -0.035595 0.098551 0.117752 0.093263 -0.035595 0.098551 0.117752 0.093263 1.00000 -10.48346 -10.47042 -10.47011 -10.46733 -10.45149 -10.43947 -10.43945 -10.41733 -10.41727 -1.13442 -1.02651 -0.97590 -0.97339 -0.85972 -0.83411 -0.81259 -0.75440 -0.71252 -0.69551 -0.67595 -0.65983 -0.65675 -0.65082 -0.58807 -0.57918 -0.56085 -0.55872 -0.55684 -0.52628 -0.46417 -0.42813 -0.28315 -0.18210 -0.14634 -0.11288 -0.06777 -0.05219 -0.05185 -0.04472 -0.03040 -0.01771 0.00786 0.00889 0.02022 0.02248 0.03248 0.07411 0.07629 0.09139 0.10415 0.16173 0.18939 0.20409 0.21935 0.23841 0.24708 0.25436 0.27525 0.28546 0.31454 0.32164 0.35446 0.36154 0.37609 0.37901 0.38854 0.41651 0.42647 0.43921 0.44627 0.47318 0.47532 0.47894 0.49475 0.49984 0.50003 0.52682 0.53973 0.54599 0.54753 0.55856 0.56157 0.56632 0.57535 0.58408 0.61282 0.62958 0.63898 0.66455 0.67862 0.69509 0.75779 0.75832 0.88161 0.88982 0.91948 0.98711 1.05164 1.10980 1.12599 1.18883 1.19839 1.26031 1.28589 1.32655 1.34513 1.39636 1.39911 1.44769 1.46170 1.46879 1.49418 1.52781 1.54897 1.57645 1.58691 1.59956 1.61454 1.62284 1.63300 1.65725 1.66069 1.67073 1.69820 1.72134 1.73723 1.76948 1.78756 1.79062 1.79764 1.82137 1.82971 1.83937 1.86435 1.88669 1.89995 1.91320 1.94546 1.95985 1.97225 2.01606 2.02908 2.05731 2.12122 2.13546 2.19556 2.21640 2.21846 2.22475 2.29413 2.32808 2.39319 2.42211 2.42994 2.47544 2.52437 2.53284 2.56657 2.60715 2.62491 2.62496 2.64666 2.67209 2.71290 2.75022 2.82396 2.88835 2.91382 2.98075 3.22750 3.25192 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 -0.039867 -0.039867 -0.183885 0.127300 0.127300 0.132910 0.249474 0.126458 -0.153809 0.106364 -0.056036 0.108304 0.121533 0.100010 -0.056036 0.108304 0.121533 0.100010 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2384 -0.2198 -0.0000 1.2577 -41.1600 -35.1602 -43.7805 1.7734 0.0000 -0.0000 -1.1264 4.8734 -3.7470 1.7734 0.0000 -0.0000 -16.4847 -0.9333 -0.0000 -2.5217 4.4231 0.0000 15.0584 -5.6343 -0.0000 0.0000 -259.7859 -329.8533 -338.7802 -18.8714 0.0000 -5.3898 0.0000 0.0000 -0.0000 -95.0580 -93.2031 -106.9186 0.0000 -0.0000 -5.2832 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A')|(A")|(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' -347.3815103 9.149E-9 5.838E-5 -0.8071312,3.5929054,-2.7857742,1.3684876,0.,0. CS [SG(C3H3),X(C6H6)] -0.4881525 -0.080954 0. 0.000118708 0.000002384 -0.000060695 0.000118708 0.000002384 0.000060695 -0.000213862 0.000183494 0.000000000 -0.000010735 -0.000017551 0.000004527 -0.000010735 -0.000017551 -0.000004527 0.000024927 -0.000053927 -0.000000000 0.000016768 -0.000034211 0.000000000 -0.000009550 -0.000005508 0.000000000 0.000003550 -0.000087840 -0.000000000 -0.000000106 0.000026216 -0.000000000 -0.000005937 0.000098316 -0.000073471 0.000011288 0.000006587 0.000003115 -0.000020512 -0.000100862 -0.000033980 -0.000003675 -0.000002986 0.000017141 -0.000005937 0.000098316 0.000073471 0.000011288 0.000006587 -0.000003115 -0.000020512 -0.000100862 0.000033980 -0.000003675 -0.000002986 -0.000017141 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:-.0339,-1.3026,.7367;-.0339,-1.3026,-.7367;-1.3571,-.7127,0;-.2644,-2.2608,1.2118;-.2644,-2.2608,-1.2118;-2.2463,-1.3446,0;-1.4256,.6548,0;-2.391,1.17,0;-.177,1.4235,0;-.3315,2.5074,0;.7543,.9625,1.1284;1.415,1.7124,1.5685;.7397,-.3282,1.4909;1.3359,-.6906,2.3319;.7543,.9625,-1.1284;1.415,1.7124,-1.5685;.7397,-.3282,-1.4909;1.3359,-.6906,-2.3319; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/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:-.0339,-1.3026,.7367;-.0339,-1.3026,-.7367;-1.3571,-.7127,0;-.2644,-2.2608,1.2118;-.2644,-2.2608,-1.2118;-2.2463,-1.3446,0;-1.4256,.6548,0;-2.391,1.17,0;-.177,1.4235,0;-.3315,2.5074,0;.7543,.9625,1.1284;1.415,1.7124,1.5685;.7397,-.3282,1.4909;1.3359,-.6906,2.3319;.7543,.9625,-1.1284;1.415,1.7124,-1.5685;.7397,-.3282,-1.4909;1.3359,-.6906,-2.3319; 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 1.4734 1.6254 1.0941 1.4549 1.6254 1.0941 1.4549 1.0909 1.3691 1.0943 1.4663 1.0949 1.534 1.534 1.092 1.3407 1.0927 1.092 1.3407 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.7359 121.2254 110.0681 115.1343 118.2625 115.7359 121.2254 110.0681 115.1343 118.2625 116.9603 113.7805 116.9603 113.7805 122.5322 120.958 118.7505 120.2915 113.51 111.0663 111.0663 112.5274 112.5274 94.7173 117.2204 118.7899 123.9636 120.688 117.835 121.4306 117.2204 118.7899 123.9636 120.688 117.835 121.4306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -155.0844 155.0844 0.0 -4.4531 147.6094 -141.192 10.8705 43.3236 -134.2339 -29.1553 153.2873 -162.1984 20.2441 4.4531 -147.6094 141.192 -10.8705 -43.3236 134.2339 29.1553 -153.2873 162.1984 -20.2441 -150.3098 29.6902 150.3098 -29.6902 0.0 180.0 180.0 -52.0264 52.0264 0.0 127.9736 -127.9736 -148.9356 32.8472 -20.4322 161.3507 96.3378 -81.8793 148.9356 -32.8472 20.4322 -161.3507 -96.3378 81.8793 6.6039 -175.9274 -171.4845 5.9841 -6.6039 175.9274 171.4845 -5.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00507 0.00950 0.01146 0.01270 0.01278 0.01481 0.01719 0.01832 0.01926 0.02284 0.02353 0.03027 0.03278 0.03635 0.05255 0.05532 0.05823 0.06521 0.06984 0.09600 0.10290 0.10393 0.10649 0.10689 0.11054 0.11682 0.13889 0.14045 0.16678 0.16835 0.23995 0.24417 0.27811 0.30018 0.33441 0.33935 0.35753 0.36242 0.36255 0.36583 0.36701 0.36730 0.36992 0.37018 0.37093 0.43566 0.52952 0.59992 Angle between quadratic step and forces= 53.52 degrees. 1 2 0.00035199 0.00000014 0.00000016 0.00000010 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 2.78437 3.07151 2.06755 2.74939 3.07151 2.06755 2.74939 2.06141 2.58730 2.06794 2.77083 2.06898 2.89882 2.89882 2.06360 2.53354 2.06494 2.06360 2.53354 2.06494 2.01997 2.11578 1.92105 2.00947 2.06407 2.01997 2.11578 1.92105 2.00947 2.06407 2.04134 1.98584 2.04134 1.98584 2.13859 2.11112 2.07259 2.09948 1.98112 1.93847 1.93847 1.96397 1.96397 1.65313 2.04588 2.07328 2.16357 2.10640 2.05661 2.11936 2.04588 2.07328 2.16357 2.10640 2.05661 2.11936 0.00000 -2.70673 2.70673 -0.00000 -0.07772 2.57627 -2.46427 0.18973 0.75614 -2.34282 -0.50886 2.67537 -2.83090 0.35333 0.07772 -2.57627 2.46427 -0.18973 -0.75614 2.34282 0.50886 -2.67537 2.83090 -0.35333 -2.62340 0.51819 2.62340 -0.51819 -0.00000 3.14159 3.14159 -0.90803 0.90803 0.00000 2.23356 -2.23356 -2.59942 0.57329 -0.35661 2.81610 1.68141 -1.42906 2.59942 -0.57329 0.35661 -2.81610 -1.68141 1.42906 0.11526 -3.07051 -2.99297 0.10444 -0.11526 3.07051 2.99297 -0.10444 -0.00008 0.00008 0.00002 -0.00005 0.00008 0.00002 -0.00005 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00001 0.00008 0.00001 0.00001 0.00008 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00125 0.00005 -0.00034 0.00125 0.00005 -0.00034 0.00001 -0.00036 -0.00000 0.00006 0.00007 -0.00026 -0.00026 0.00003 0.00027 0.00003 0.00003 0.00027 0.00003 0.00004 -0.00002 -0.00029 -0.00019 0.00010 0.00004 -0.00002 -0.00029 -0.00019 0.00010 -0.00065 -0.00002 -0.00065 -0.00002 0.00093 0.00003 -0.00005 0.00002 0.00005 0.00042 0.00042 -0.00006 -0.00006 -0.00090 0.00013 -0.00003 -0.00009 -0.00003 0.00008 -0.00003 0.00013 -0.00003 -0.00009 -0.00003 0.00008 -0.00003 0.00000 -0.00033 0.00033 0.00000 -0.00085 -0.00005 -0.00050 0.00030 -0.00034 -0.00069 -0.00059 -0.00094 -0.00002 -0.00037 0.00085 0.00005 0.00050 -0.00030 0.00034 0.00069 0.00059 0.00094 0.00002 0.00037 -0.00033 -0.00033 0.00033 0.00033 -0.00000 0.00000 0.00000 0.00032 -0.00032 0.00000 0.00032 -0.00032 -0.00007 -0.00055 0.00030 -0.00017 -0.00024 -0.00071 0.00007 0.00055 -0.00030 0.00017 0.00024 0.00071 0.00085 0.00122 0.00034 0.00070 -0.00085 -0.00122 -0.00034 -0.00070 -0.00045 0.00125 0.00005 -0.00034 0.00125 0.00005 -0.00034 0.00001 -0.00036 -0.00000 0.00006 0.00007 -0.00026 -0.00026 0.00003 0.00027 0.00003 0.00003 0.00027 0.00003 0.00004 -0.00002 -0.00029 -0.00019 0.00010 0.00004 -0.00002 -0.00029 -0.00019 0.00010 -0.00065 -0.00002 -0.00065 -0.00002 0.00093 0.00003 -0.00005 0.00002 0.00005 0.00042 0.00042 -0.00006 -0.00006 -0.00090 0.00013 -0.00003 -0.00009 -0.00003 0.00008 -0.00003 0.00013 -0.00003 -0.00009 -0.00003 0.00008 -0.00003 0.00000 -0.00033 0.00033 0.00000 -0.00085 -0.00005 -0.00050 0.00030 -0.00034 -0.00069 -0.00059 -0.00094 -0.00002 -0.00037 0.00085 0.00005 0.00050 -0.00030 0.00034 0.00069 0.00059 0.00094 0.00002 0.00037 -0.00033 -0.00033 0.00033 0.00033 0.00000 0.00000 0.00000 0.00032 -0.00032 -0.00000 0.00032 -0.00032 -0.00007 -0.00055 0.00030 -0.00017 -0.00024 -0.00071 0.00007 0.00055 -0.00030 0.00017 0.00024 0.00071 0.00085 0.00122 0.00034 0.00070 -0.00085 -0.00122 -0.00034 -0.00070 2.78392 3.07276 2.06760 2.74905 3.07276 2.06760 2.74905 2.06143 2.58694 2.06793 2.77089 2.06905 2.89856 2.89856 2.06364 2.53381 2.06497 2.06364 2.53381 2.06497 2.02001 2.11576 1.92076 2.00929 2.06417 2.02001 2.11576 1.92076 2.00929 2.06417 2.04070 1.98583 2.04070 1.98583 2.13952 2.11115 2.07253 2.09951 1.98118 1.93889 1.93889 1.96391 1.96391 1.65223 2.04602 2.07325 2.16348 2.10637 2.05668 2.11933 2.04602 2.07325 2.16348 2.10637 2.05668 2.11933 0.00000 -2.70706 2.70706 0.00000 -0.07857 2.57622 -2.46476 0.19002 0.75580 -2.34352 -0.50945 2.67442 -2.83092 0.35295 0.07857 -2.57622 2.46476 -0.19002 -0.75580 2.34352 0.50945 -2.67442 2.83092 -0.35295 -2.62373 0.51786 2.62373 -0.51786 0.00000 3.14159 3.14159 -0.90771 0.90771 0.00000 2.23388 -2.23388 -2.59949 0.57274 -0.35631 2.81593 1.68118 -1.42978 2.59949 -0.57274 0.35631 -2.81593 -1.68118 1.42978 0.11611 -3.06930 -2.99263 0.10514 -0.11611 3.06930 2.99263 -0.10514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000024 0.001400 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.501943e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4734 1.6254 1.0941 1.4549 1.6254 1.0941 1.4549 1.0909 1.3691 1.0943 1.4663 1.0949 1.534 1.534 1.092 1.3407 1.0927 1.092 1.3407 1.0927 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 115.7359 121.2254 110.0681 115.1343 118.2625 115.7359 121.2254 110.0681 115.1343 118.2625 116.9603 113.7805 116.9603 113.7805 122.5322 120.958 118.7505 120.2915 113.51 111.0663 111.0663 112.5274 112.5274 94.7173 117.2204 118.7899 123.9636 120.688 117.835 121.4306 117.2204 118.7899 123.9636 120.688 117.835 121.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -155.0844 155.0844 0.0 -4.4531 147.6094 -141.192 10.8705 43.3236 -134.2339 -29.1553 153.2873 -162.1984 20.2441 4.4531 -147.6094 141.192 -10.8705 -43.3236 134.2339 29.1553 -153.2873 162.1984 -20.2441 -150.3098 29.6902 150.3098 -29.6902 0.0 180.0 180.0 -52.0264 52.0264 0.0 127.9736 -127.9736 -148.9356 32.8472 -20.4322 161.3507 96.3378 -81.8793 148.9356 -32.8472 20.4322 -161.3507 -96.3378 81.8793 6.6039 -175.9274 -171.4845 5.9841 -6.6039 175.9274 171.4845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 429.5531516049 18 18 12 2.25e+00 60 F 0.000000 1.473424 0.000000 1.625374 1.625374 0.000000 1.094100 2.183583 2.249292 0.000000 2.183583 1.094100 2.249292 2.423593 0.000000 2.332275 2.332275 1.090854 2.497188 2.497188 0.000000 2.512184 2.512184 1.369139 3.364158 3.364158 2.161219 0.000000 3.494704 3.494704 2.147902 4.214472 4.214472 2.518763 1.094305 0.000000 2.827483 2.827483 2.440427 3.879442 3.879442 3.456009 1.466261 2.228470 0.000000 3.891943 3.891943 3.379448 4.920232 4.920232 4.301654 2.151607 2.455688 1.094857 0.000000 2.430071 3.038177 2.921904 3.381490 4.111462 3.949614 2.473867 3.348040 1.533992 2.199719 0.000000 3.446877 4.062390 4.003188 4.328255 5.131907 5.020970 3.412884 4.152120 2.253462 2.478350 1.092013 0.000000 1.454915 2.551544 2.601434 2.195752 3.471057 3.488882 2.806729 3.777433 2.476187 3.377952 1.340690 2.150760 0.000000 2.189856 3.415720 3.562423 2.506263 4.193373 4.324121 3.856684 4.773893 3.492276 4.294752 2.125883 2.522542 1.092720 0.000000 3.038177 2.430071 2.921904 4.111462 3.381490 3.949614 2.473867 3.348040 1.533992 2.199719 2.256834 2.876118 2.920119 3.878747 0.000000 4.062390 3.446877 4.003188 5.131907 4.328255 5.020970 3.412884 4.152120 2.253462 2.478350 2.876118 3.136944 3.738959 4.581825 1.092013 0.000000 2.551544 1.454915 2.601434 3.471057 2.195752 3.488882 2.806729 3.777433 2.476187 3.377952 2.920119 3.738959 2.981898 3.885981 1.340690 2.150760 0.000000 3.415720 2.189856 3.562423 4.193373 2.506263 4.324121 3.856684 4.773893 3.492276 4.294752 3.878747 4.581825 3.885981 4.663745 2.125883 2.522542 1.092720 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:-.0154,-1.3033,.7367;-.0154,-1.3033,-.7367;-1.3453,-.7284,0;-.2352,-2.2641,1.2118;-.2352,-2.2641,-1.2118;-2.2273,-1.3703,0;-1.4292,.6382,0;-2.4004,1.1425,0;-.1894,1.421,0;-.356,2.5031,0;.7471,.9705,1.1284;1.3993,1.7278,1.5685;.7471,-.3202,1.4909;1.3474,-.6759,2.3319;.7471,.9705,-1.1284;1.3993,1.7278,-1.5685;.7471,-.3202,-1.4909;1.3474,-.6759,-2.3319; 2.4825732 2.2949129 2.0355514 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(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 -347.381510315 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=162305350. 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= 1.11D+02 5.70D+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= 4.03D+01 1.59D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 1.09D+00 1.32D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 6.00D-03 1.06D-02. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 2.16D-05 4.40D-04. 38 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 4.49D-08 2.86D-05. 11 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 6.43D-11 1.05D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 8.03D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 247 with 39 vectors. Isotropic polarizability for W= 0.000000 80.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT444.800S Fri Mar 1 16:10:15 2024 -10.48346 -10.47042 -10.47011 -10.46733 -10.45149 -10.43947 -10.43945 -10.41733 -10.41727 -1.13442 -1.02651 -0.97590 -0.97339 -0.85972 -0.83411 -0.81259 -0.75440 -0.71252 -0.69551 -0.67595 -0.65983 -0.65675 -0.65082 -0.58807 -0.57918 -0.56085 -0.55872 -0.55684 -0.52628 -0.46417 -0.42813 -0.28315 -0.18210 -0.14634 -0.11288 -0.06777 -0.05219 -0.05185 -0.04472 -0.03040 -0.01771 0.00786 0.00889 0.02022 0.02248 0.03248 0.07411 0.07629 0.09139 0.10415 0.16173 0.18939 0.20409 0.21935 0.23841 0.24708 0.25436 0.27525 0.28546 0.31454 0.32164 0.35446 0.36154 0.37609 0.37901 0.38854 0.41651 0.42647 0.43921 0.44627 0.47318 0.47532 0.47894 0.49475 0.49984 0.50003 0.52682 0.53973 0.54599 0.54753 0.55856 0.56157 0.56632 0.57535 0.58408 0.61282 0.62958 0.63898 0.66455 0.67862 0.69509 0.75779 0.75832 0.88161 0.88982 0.91948 0.98711 1.05164 1.10980 1.12599 1.18883 1.19839 1.26031 1.28589 1.32655 1.34513 1.39636 1.39911 1.44769 1.46170 1.46879 1.49418 1.52781 1.54897 1.57645 1.58691 1.59956 1.61454 1.62284 1.63300 1.65725 1.66069 1.67073 1.69820 1.72134 1.73723 1.76948 1.78756 1.79062 1.79764 1.82137 1.82971 1.83937 1.86435 1.88669 1.89995 1.91320 1.94546 1.95985 1.97225 2.01606 2.02908 2.05731 2.12122 2.13546 2.19556 2.21640 2.21846 2.22475 2.29413 2.32808 2.39319 2.42211 2.42994 2.47544 2.52437 2.53284 2.56657 2.60715 2.62491 2.62496 2.64666 2.67209 2.71290 2.75022 2.82396 2.88835 2.91382 2.98075 3.22750 3.25192 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 -0.039867 -0.039867 -0.183885 0.127300 0.127300 0.132910 0.249474 0.126458 -0.153809 0.106364 -0.056036 0.108304 0.121533 0.100010 -0.056036 0.108304 0.121533 0.100010 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 0.087434 0.087434 -0.050975 0.375932 -0.047445 0.052268 0.221543 0.052268 0.221543 1.00000 74.619 3.246 90.903 -0.000 -0.000 75.349 119.387 1.905 165.326 -0.000 0.000 117.635 -4.3742 -4.1705 -0.0005 0.0005 0.0007 4.2278 246.1031 268.6043 357.9150 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' 246.1030 268.6043 357.9150 417.5659 451.1571 521.8379 530.8707 580.8836 616.6107 677.9556 750.7621 760.6431 785.7516 876.8590 893.3955 893.6942 921.8437 927.7851 961.2480 969.4931 1009.1545 1034.2344 1054.1694 1061.4427 1103.8295 1146.8054 1153.4749 1164.0693 1187.0887 1216.2702 1301.6418 1311.0496 1327.7547 1409.2740 1416.5233 1428.2094 1571.1593 1684.0990 1693.4801 3184.6184 3206.5527 3211.7027 3225.3092 3225.6244 3227.2984 3249.3106 3250.1639 3254.6470 3.6858 3.7277 3.3847 2.7972 2.8093 4.2351 5.0959 5.3994 2.5813 3.1668 1.5910 1.6735 2.0886 2.9213 2.2012 1.9333 2.3529 3.1051 1.4340 1.4053 1.8460 1.5282 1.8321 1.4620 1.2590 1.1555 1.0729 1.1235 1.1828 1.3481 1.2522 1.4026 1.5918 1.8800 3.2041 1.9305 4.1395 6.2847 6.8655 1.0915 1.0918 1.0930 1.0929 1.0899 1.0912 1.1019 1.1011 1.1001 0.1315 0.1585 0.2555 0.2874 0.3369 0.6795 0.8462 1.0734 0.5782 0.8576 0.5283 0.5705 0.7598 1.3234 1.0351 0.9098 1.1780 1.5748 0.7807 0.7783 1.1076 0.9631 1.1995 0.9705 0.9038 0.8953 0.8411 0.8969 0.9820 1.1750 1.2500 1.4204 1.6533 2.1999 3.7880 2.3201 6.0205 10.5019 11.6007 6.5222 6.6143 6.6428 6.6984 6.6813 6.6964 6.8544 6.8532 6.8658 15.0040 10.8086 10.8203 0.0762 6.2138 7.5482 10.7059 3.7878 3.3893 4.0398 47.5541 72.0815 0.9377 4.0843 5.9341 1.3048 45.3043 11.7231 7.8880 0.5671 10.0478 1.6918 9.2644 0.2803 0.1049 10.2677 0.3085 1.7699 0.1440 13.1532 1.9884 8.5537 39.7958 26.8259 13.3853 1.0527 20.6672 11.6117 0.7249 0.2091 1.2863 7.0818 32.2922 22.7947 9.4146 11.1974 25.6174 10.9142 0.03 -0.01 -0.02 0.03 -0.01 0.02 0.02 0.01 -0.00 -0.03 0.00 -0.02 -0.03 0.00 0.02 -0.00 0.04 -0.00 0.10 0.00 0.00 0.13 0.06 0.00 0.17 -0.03 0.00 0.13 -0.04 0.00 -0.11 0.02 0.26 -0.29 0.04 0.49 -0.04 0.00 0.13 -0.11 -0.06 0.15 -0.11 0.02 -0.26 -0.29 0.04 -0.49 -0.04 0.00 -0.13 -0.11 -0.06 -0.15 -0.02 -0.01 -0.11 0.02 0.01 -0.11 0.00 -0.00 0.40 0.18 -0.10 -0.18 -0.18 0.10 -0.18 0.00 0.00 0.36 0.00 -0.00 -0.06 0.00 0.00 -0.42 0.00 -0.00 -0.10 0.00 -0.00 -0.17 -0.13 0.02 0.06 -0.29 0.06 0.21 -0.00 -0.01 -0.06 0.00 -0.01 -0.07 0.13 -0.02 0.06 0.29 -0.06 0.21 0.00 0.01 -0.06 -0.00 0.01 -0.07 0.11 0.06 -0.09 -0.11 -0.06 -0.09 0.00 0.00 -0.16 0.07 0.11 0.01 -0.07 -0.11 0.01 -0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.57 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.10 0.15 0.13 -0.27 0.21 0.27 0.06 0.09 -0.06 0.03 0.07 -0.05 0.10 -0.15 0.13 0.27 -0.21 0.27 -0.06 -0.09 -0.06 -0.03 -0.07 -0.05 -0.11 -0.00 -0.04 0.11 0.00 -0.04 0.00 -0.00 0.05 -0.12 -0.02 -0.08 0.12 0.02 -0.08 -0.00 0.00 0.11 0.00 -0.00 0.25 0.00 -0.00 0.85 0.00 0.00 -0.14 0.00 0.00 -0.09 -0.02 -0.03 -0.07 0.01 -0.04 -0.10 -0.14 0.00 0.00 -0.13 -0.00 -0.01 0.02 0.03 -0.07 -0.01 0.04 -0.10 0.14 -0.00 0.00 0.13 0.00 -0.01 0.04 0.05 0.02 0.04 0.05 -0.02 0.00 -0.06 -0.00 0.14 -0.02 -0.08 0.14 -0.02 0.08 0.02 -0.08 -0.00 0.02 -0.06 0.00 0.03 -0.04 0.00 0.02 -0.06 -0.00 0.02 -0.06 -0.00 0.10 -0.01 -0.07 0.14 0.01 -0.15 -0.15 0.05 0.18 -0.42 0.11 0.39 0.10 -0.01 0.07 0.14 0.01 0.15 -0.15 0.05 -0.18 -0.42 0.11 -0.39 0.26 -0.18 0.05 -0.26 0.18 0.05 0.00 -0.00 -0.03 0.26 -0.22 -0.03 -0.26 0.22 -0.03 -0.00 -0.00 0.23 0.00 -0.00 -0.01 0.00 -0.00 0.25 0.00 -0.00 -0.11 -0.00 -0.00 -0.04 -0.11 -0.08 -0.09 -0.17 -0.05 -0.05 -0.02 -0.05 0.08 -0.16 0.19 0.29 0.11 0.08 -0.09 0.17 0.05 -0.05 0.02 0.05 0.08 0.16 -0.19 0.29 0.15 -0.19 -0.01 0.15 -0.19 0.01 0.22 0.19 0.00 0.05 -0.15 0.02 0.05 -0.15 -0.02 0.19 0.24 0.00 0.03 0.20 -0.00 -0.06 0.02 0.00 -0.08 0.22 -0.00 0.14 0.25 -0.00 -0.11 -0.06 -0.09 -0.12 -0.12 0.03 -0.10 -0.06 -0.01 -0.30 0.16 0.22 -0.11 -0.06 0.09 -0.12 -0.12 -0.03 -0.10 -0.06 0.01 -0.30 0.16 -0.22 -0.17 -0.07 0.06 -0.17 -0.07 -0.06 0.22 -0.19 -0.00 -0.04 -0.07 0.12 -0.04 -0.07 -0.12 0.05 0.04 -0.00 0.32 -0.13 -0.00 0.25 -0.28 -0.00 0.05 0.18 -0.00 -0.18 0.15 0.00 -0.01 0.09 0.01 0.23 -0.05 -0.10 -0.16 0.07 -0.07 0.14 0.02 -0.30 -0.01 0.09 -0.01 0.23 -0.05 0.10 -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 -0.11 -0.16 -0.01 -0.11 0.00 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 -0.28 0.00 0.00 0.12 -0.00 0.00 0.06 0.15 0.06 -0.03 0.08 0.06 0.08 -0.10 0.07 0.03 -0.49 0.07 0.31 -0.15 -0.06 -0.03 -0.08 -0.06 0.08 0.10 -0.07 0.03 0.49 -0.07 0.31 -0.05 0.10 0.07 -0.05 0.10 -0.07 0.23 0.04 0.00 -0.08 0.04 -0.08 -0.08 0.04 0.08 0.25 0.03 0.00 -0.04 0.06 -0.00 -0.13 -0.10 -0.00 -0.10 -0.02 0.00 0.01 -0.00 0.00 -0.07 -0.08 0.04 0.16 -0.07 -0.34 0.03 -0.05 0.16 0.40 -0.12 -0.13 -0.07 -0.08 -0.04 0.16 -0.07 0.34 0.03 -0.05 -0.16 0.40 -0.12 0.13 -0.03 0.07 0.00 0.03 -0.07 0.00 -0.00 0.00 -0.00 -0.18 0.12 0.05 0.18 -0.12 0.05 -0.00 0.00 0.17 -0.00 -0.00 -0.03 -0.00 -0.00 0.18 0.00 -0.00 -0.06 0.00 0.00 0.09 0.04 -0.06 -0.03 -0.34 0.09 0.27 0.10 -0.05 0.01 -0.30 0.01 0.32 -0.04 0.06 -0.03 0.34 -0.09 0.27 -0.10 0.05 0.01 0.30 -0.01 0.32 -0.08 0.04 0.03 -0.08 0.04 -0.03 0.15 -0.01 -0.00 -0.22 0.11 0.11 -0.22 0.11 -0.11 0.18 -0.04 0.00 0.00 -0.02 0.00 -0.04 -0.11 0.00 -0.04 -0.04 0.00 -0.02 -0.04 0.00 0.03 -0.01 -0.03 -0.33 0.14 0.24 0.06 -0.02 -0.05 -0.33 0.07 0.27 0.03 -0.01 0.03 -0.33 0.14 -0.24 0.06 -0.02 0.05 -0.33 0.07 -0.27 0.04 0.08 -0.08 -0.04 -0.08 -0.08 -0.00 -0.00 0.00 -0.04 0.10 -0.09 0.04 -0.10 -0.09 -0.00 -0.00 0.59 0.00 0.00 -0.14 -0.00 -0.00 0.37 -0.00 0.00 -0.09 0.00 0.00 -0.04 0.03 -0.02 0.07 0.27 -0.03 -0.27 0.00 -0.01 0.12 0.12 -0.17 -0.03 -0.03 0.02 0.07 -0.27 0.03 -0.27 -0.00 0.01 0.12 -0.12 0.17 -0.03 0.00 0.06 -0.00 0.00 0.06 0.00 -0.05 0.03 -0.00 0.08 -0.00 -0.09 0.08 -0.00 0.09 -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 -0.37 0.12 -0.14 0.01 0.02 0.01 0.15 0.19 -0.03 -0.14 -0.06 0.14 -0.37 0.12 0.14 0.01 0.02 -0.01 0.15 0.19 0.03 0.02 0.06 0.01 -0.02 -0.06 0.01 -0.00 0.00 0.00 -0.08 0.17 0.18 0.08 -0.17 0.18 -0.00 0.00 0.67 -0.00 0.00 -0.04 0.00 0.00 0.14 0.00 -0.00 0.21 -0.00 -0.00 0.47 -0.10 -0.03 -0.07 -0.01 -0.12 -0.07 -0.06 0.02 -0.08 -0.05 0.09 -0.06 0.10 0.03 -0.07 0.01 0.12 -0.07 0.06 -0.02 -0.08 0.05 -0.09 -0.06 0.00 0.14 -0.07 0.00 0.14 0.07 0.03 -0.03 0.00 0.45 -0.08 -0.33 0.45 -0.08 0.33 0.08 -0.08 0.00 0.02 -0.01 -0.00 -0.02 -0.09 0.00 -0.01 0.07 0.00 0.03 0.07 0.00 -0.00 -0.06 0.00 -0.05 -0.12 0.18 -0.05 -0.06 -0.08 -0.14 -0.23 -0.10 -0.00 -0.06 -0.00 -0.05 -0.12 -0.18 -0.05 -0.06 0.08 -0.14 -0.23 0.10 0.01 0.09 -0.08 -0.01 -0.09 -0.08 0.00 0.00 0.01 0.09 0.04 -0.16 -0.09 -0.04 -0.16 0.00 -0.00 -0.49 -0.00 -0.00 0.08 -0.00 -0.00 -0.20 0.00 -0.00 0.06 0.00 -0.00 0.34 -0.07 -0.05 -0.10 -0.27 0.13 -0.11 0.03 0.03 0.15 0.32 0.03 -0.06 0.07 0.05 -0.10 0.27 -0.13 -0.11 -0.03 -0.03 0.15 -0.32 -0.03 -0.06 -0.07 -0.03 0.08 -0.07 -0.03 -0.08 -0.14 -0.08 0.00 0.29 -0.22 -0.14 0.29 -0.22 0.14 -0.36 0.19 -0.00 0.08 0.00 0.00 0.05 -0.06 -0.00 -0.10 0.24 0.00 -0.15 0.25 0.00 0.02 -0.02 -0.00 -0.15 0.07 0.11 0.14 -0.05 0.11 0.04 0.13 0.26 0.02 -0.02 0.00 -0.15 0.07 -0.11 0.14 -0.05 -0.11 0.04 0.13 -0.26 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.07 0.01 0.02 -0.07 0.01 -0.02 0.03 -0.04 -0.00 -0.04 0.00 -0.00 -0.08 -0.05 0.00 0.00 0.03 -0.00 0.05 0.04 -0.00 0.07 -0.02 -0.06 -0.35 0.09 0.38 -0.06 0.02 0.06 0.34 -0.07 -0.27 0.07 -0.02 0.06 -0.35 0.09 -0.38 -0.06 0.02 -0.06 0.34 -0.07 0.27 0.01 -0.03 0.02 -0.01 0.03 0.02 -0.00 -0.00 -0.02 0.00 -0.03 0.02 -0.00 0.03 0.02 -0.00 0.00 0.26 -0.00 -0.00 -0.04 -0.00 -0.00 0.08 0.00 0.00 0.00 -0.00 0.00 -0.01 0.09 -0.00 -0.03 -0.30 0.09 0.39 -0.08 0.02 0.02 0.30 -0.10 -0.30 -0.09 0.00 -0.03 0.30 -0.09 0.39 0.08 -0.02 0.02 -0.30 0.10 -0.30 -0.07 -0.07 0.06 -0.07 -0.07 -0.06 0.07 0.03 0.00 0.52 -0.28 -0.08 0.52 -0.28 0.08 -0.02 0.15 -0.00 -0.05 0.10 0.00 0.00 0.22 -0.00 -0.02 -0.14 0.00 0.04 -0.14 0.00 0.05 0.04 0.04 -0.11 0.22 -0.04 -0.02 0.03 -0.02 0.01 -0.01 -0.05 0.05 0.04 -0.04 -0.11 0.22 0.04 -0.02 0.03 0.02 0.01 -0.01 0.05 -0.05 -0.04 0.01 0.05 0.04 0.01 0.00 0.00 0.05 0.19 -0.20 -0.19 -0.19 0.20 -0.19 -0.00 0.00 -0.28 0.00 0.00 -0.15 -0.00 -0.00 0.68 -0.00 -0.00 0.08 0.00 -0.00 0.30 0.01 0.03 -0.00 -0.05 0.13 -0.06 0.02 0.03 -0.01 -0.01 0.14 0.06 -0.01 -0.03 -0.00 0.05 -0.13 -0.06 -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 -0.03 0.07 0.15 -0.03 -0.07 0.19 -0.36 0.00 -0.12 0.02 0.00 -0.13 0.03 -0.00 0.17 0.04 0.00 0.61 0.11 0.00 -0.06 -0.02 -0.03 0.06 -0.18 0.06 0.01 0.02 -0.02 0.07 0.32 0.06 -0.06 -0.02 0.03 0.06 -0.18 -0.06 0.01 0.02 0.02 0.07 0.32 -0.06 -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 0.61 0.00 -0.00 0.05 0.00 -0.00 -0.27 -0.00 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 0.04 -0.01 -0.05 0.14 -0.09 0.05 0.01 0.03 0.07 0.20 0.10 0.00 -0.04 -0.01 0.05 -0.14 -0.09 -0.05 -0.01 0.03 -0.07 -0.20 0.10 -0.04 0.06 0.04 0.04 -0.06 0.04 0.00 -0.00 -0.07 0.63 -0.14 -0.06 -0.63 0.14 -0.06 0.00 -0.00 0.25 -0.00 0.00 0.03 0.00 0.00 -0.10 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.09 -0.15 -0.01 0.00 0.02 0.00 0.01 0.02 0.01 -0.00 0.01 -0.01 0.09 0.15 -0.01 0.02 0.01 0.04 0.02 0.01 -0.04 -0.02 -0.04 -0.00 0.08 0.11 0.27 0.08 0.11 -0.27 0.23 -0.39 0.00 0.02 0.04 0.00 0.33 0.63 -0.00 -0.05 0.02 -0.00 -0.26 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.05 0.05 -0.01 -0.02 -0.00 -0.02 -0.07 -0.02 0.00 -0.02 -0.01 0.01 -0.05 -0.05 -0.01 -0.02 0.00 -0.02 -0.07 0.02 -0.01 0.04 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.07 -0.01 -0.08 -0.07 0.01 -0.08 0.00 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.25 -0.00 -0.03 -0.00 0.18 -0.36 0.29 0.00 0.01 0.01 0.15 0.42 0.07 0.00 0.03 -0.00 -0.18 0.36 0.29 -0.00 -0.01 0.01 -0.15 -0.42 0.07 0.00 0.01 0.02 0.00 0.01 -0.02 0.02 0.04 -0.00 0.00 -0.04 -0.09 0.00 -0.04 0.09 -0.07 0.17 -0.00 0.00 -0.01 -0.00 0.03 0.04 -0.00 -0.04 -0.05 -0.00 -0.37 -0.10 0.00 0.02 -0.02 0.01 0.17 -0.31 0.29 -0.01 0.01 -0.02 0.13 0.41 0.04 0.02 -0.02 -0.01 0.17 -0.31 -0.29 -0.01 0.01 0.02 0.13 0.41 -0.04 0.03 0.03 0.07 0.03 0.03 -0.07 -0.02 0.02 -0.00 0.23 0.18 0.47 0.23 0.18 -0.47 -0.27 0.36 -0.00 0.01 -0.01 0.00 -0.13 -0.29 -0.00 -0.01 -0.02 -0.00 0.08 -0.00 0.00 -0.01 -0.03 0.00 0.02 -0.09 0.06 -0.01 0.00 -0.01 -0.05 -0.13 -0.04 -0.01 -0.03 -0.00 0.02 -0.09 -0.06 -0.01 0.00 0.01 -0.05 -0.13 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 0.05 0.00 0.00 0.03 0.00 0.00 -0.18 -0.00 -0.00 -0.14 0.00 0.00 0.91 0.02 -0.01 0.05 0.06 -0.03 0.04 -0.01 0.03 -0.02 0.06 0.21 0.00 -0.02 0.01 0.05 -0.06 0.03 0.04 0.01 -0.03 -0.02 -0.06 -0.21 0.00 -0.02 -0.01 -0.03 0.02 0.01 -0.03 0.00 -0.00 -0.01 0.16 0.12 0.30 -0.16 -0.12 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 -0.21 0.03 -0.05 0.05 -0.16 0.28 -0.25 -0.03 -0.05 -0.02 0.13 0.38 0.05 -0.03 0.05 0.05 0.16 -0.28 -0.25 0.03 0.05 -0.02 -0.13 -0.38 0.05 0.02 -0.01 0.06 0.02 -0.01 -0.06 0.05 -0.04 0.00 -0.14 -0.10 -0.19 -0.14 -0.10 0.19 -0.23 0.34 -0.00 -0.07 -0.05 -0.00 0.16 0.39 0.00 0.02 -0.00 -0.00 0.09 0.01 0.00 -0.04 0.05 -0.05 0.11 -0.22 0.19 0.03 0.03 0.01 -0.13 -0.36 -0.03 -0.04 0.05 0.05 0.11 -0.22 -0.19 0.03 0.03 -0.01 -0.13 -0.36 0.03 0.01 0.01 -0.07 0.01 0.01 0.07 0.04 -0.11 -0.00 -0.08 0.10 0.05 -0.08 0.10 -0.05 -0.28 0.32 0.00 -0.01 -0.01 -0.00 0.19 0.36 -0.00 -0.14 0.00 0.00 0.67 0.13 -0.00 0.04 -0.03 0.05 -0.00 0.06 -0.04 -0.02 0.01 -0.02 0.06 0.21 0.01 0.04 -0.03 -0.05 -0.00 0.06 0.04 -0.02 0.01 0.02 0.06 0.21 -0.01 0.04 0.04 0.04 0.04 0.04 -0.04 0.05 -0.06 0.00 -0.07 0.04 -0.03 -0.07 0.04 0.03 -0.28 0.38 0.00 -0.12 -0.04 -0.00 0.01 0.24 0.00 0.15 0.08 -0.00 -0.50 -0.01 0.00 0.01 -0.02 0.02 -0.15 0.27 -0.25 -0.04 -0.07 -0.04 0.04 0.17 0.00 0.01 -0.02 -0.02 -0.15 0.27 0.25 -0.04 -0.07 0.04 0.04 0.17 -0.00 0.10 0.05 0.23 0.10 0.05 -0.23 -0.10 0.05 -0.00 -0.30 -0.14 -0.34 -0.30 -0.14 0.34 0.09 -0.22 -0.00 0.09 -0.01 -0.00 0.02 -0.18 -0.00 -0.10 -0.03 0.00 0.44 0.05 -0.00 0.03 0.02 0.05 -0.04 0.14 -0.04 -0.06 -0.07 -0.08 -0.01 0.05 -0.08 0.03 0.02 -0.05 -0.04 0.14 0.04 -0.06 -0.07 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 0.19 0.13 0.55 -0.19 -0.13 0.55 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 0.16 0.06 0.03 0.07 0.00 -0.14 0.06 0.03 -0.05 -0.04 -0.10 0.17 0.16 -0.06 -0.03 0.07 -0.00 0.14 0.06 0.05 0.01 0.02 0.05 0.01 -0.02 -0.01 -0.31 -0.00 -0.27 0.00 -0.14 -0.27 0.00 0.14 -0.30 -0.02 0.00 0.05 0.38 -0.00 -0.35 -0.31 -0.00 0.00 -0.06 0.00 -0.36 -0.12 -0.00 -0.00 -0.08 0.01 -0.03 -0.08 -0.01 0.01 0.11 -0.03 -0.12 -0.12 -0.04 -0.00 -0.08 -0.01 -0.03 -0.08 0.01 0.01 0.11 0.03 -0.12 -0.12 0.04 -0.01 -0.04 0.05 -0.01 -0.04 -0.05 -0.02 0.16 0.00 -0.04 -0.14 -0.13 -0.04 -0.14 0.13 0.16 -0.04 -0.00 -0.04 -0.19 -0.00 0.15 0.14 -0.00 0.00 0.11 -0.00 -0.12 0.10 0.00 0.04 -0.30 0.10 -0.19 0.02 -0.24 0.03 0.31 -0.06 -0.20 -0.13 -0.13 0.04 -0.30 -0.10 -0.19 0.02 0.24 0.03 0.31 0.06 -0.20 -0.13 0.13 -0.01 -0.08 -0.02 0.01 0.08 -0.02 -0.00 0.00 -0.02 -0.06 -0.07 0.01 0.06 0.07 0.01 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 0.01 -0.31 0.10 -0.17 -0.09 -0.19 0.06 0.38 -0.04 -0.22 -0.19 -0.13 -0.01 0.31 0.10 0.17 0.09 -0.19 -0.06 -0.38 -0.04 0.22 0.19 -0.13 -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 -0.03 -0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.03 0.02 -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 0.14 0.61 -0.30 -0.14 -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 -0.01 0.00 -0.01 0.07 -0.04 0.10 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.07 0.04 0.10 -0.01 -0.05 0.03 -0.01 -0.05 -0.03 0.00 0.01 -0.00 0.14 0.60 -0.29 0.14 0.60 0.29 -0.06 -0.04 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.01 0.01 -0.01 0.09 -0.06 0.13 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.01 0.01 0.01 0.09 -0.06 -0.13 0.00 0.01 -0.00 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 -0.09 0.04 -0.02 -0.09 -0.04 -0.17 -0.12 -0.00 -0.07 0.04 0.00 0.79 -0.41 -0.00 0.00 0.01 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 -0.01 0.01 -0.02 0.13 -0.08 0.19 0.00 0.00 -0.00 -0.04 -0.04 0.03 -0.01 0.01 0.02 0.13 -0.08 -0.19 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.11 0.05 0.03 0.11 0.05 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 0.01 -0.15 -0.17 -0.10 -0.03 0.02 -0.04 0.35 -0.21 0.50 -0.01 -0.01 0.01 0.15 0.17 -0.10 0.03 -0.02 -0.04 -0.35 0.21 0.50 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.12 0.06 -0.03 -0.12 -0.06 0.10 0.07 -0.00 0.03 -0.02 0.00 -0.32 0.17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.14 -0.16 -0.10 -0.03 0.02 -0.04 0.32 -0.19 0.46 0.01 0.01 -0.01 -0.14 -0.16 0.10 -0.03 0.02 0.04 0.32 -0.19 -0.46 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 -0.05 -0.02 0.39 0.46 0.26 -0.01 0.01 -0.02 0.14 -0.08 0.19 0.03 0.05 -0.02 -0.39 -0.46 0.26 0.01 -0.01 -0.02 -0.14 0.08 0.19 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 0.15 0.11 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.06 0.00 -0.03 -0.04 -0.02 0.39 0.45 0.26 -0.01 0.01 -0.02 0.13 -0.08 0.18 -0.03 -0.04 0.02 0.39 0.45 -0.26 -0.01 0.01 0.02 0.13 -0.08 -0.18 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.06 0.00 0.01 0.05 -0.02 0.01 0.05 0.02 0.76 0.56 -0.00 -0.02 0.02 0.00 0.21 -0.11 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.07 -0.08 -0.05 0.00 -0.00 0.00 -0.03 0.02 -0.04 0.01 0.01 -0.00 -0.07 -0.08 0.05 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 726.96393 786.40944 886.61047 0.31197 0.0 0.95009 0.95009 0.0 -0.31197 0.0 1.0 0.0 asymmetric 1 0.11914 0.11014 0.09769 2.48257 2.29491 2.03555 399073.8 354.09 386.46 514.96 600.78 649.11 750.81 763.80 835.76 887.17 975.43 1080.18 1094.40 1130.52 1261.60 1285.40 1285.83 1326.33 1334.88 1383.02 1394.88 1451.95 1488.03 1516.71 1527.18 1588.16 1650.00 1659.59 1674.84 1707.96 1749.94 1872.77 1886.31 1910.34 2027.63 2038.06 2054.87 2260.55 2423.04 2436.54 4581.96 4613.51 4620.92 4640.50 4640.95 4643.36 4675.03 4676.26 4682.71 0.151999 0.158472 0.159416 0.121926 -347.229511 -347.223039 -347.222094 -347.259584 99.442 28.179 78.903 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 27.718 97.665 22.217 10.997 1 0.661 1.769 1.758 2 0.673 1.731 1.605 3 0.733 1.559 1.131 4 0.781 1.432 0.900 5 0.810 1.358 0.792 6 0.877 1.202 0.606 7 0.886 1.182 0.585 8 0.938 1.073 0.484 9 0.976 0.997 0.422 0.827478e-56 -56.082243 -129.134138 0.679944e+14 13.832473 31.850447 0.652137e-69 -69.185661 -159.305871 1 0.794502e+00 -0.099905 -0.230039 2 0.720013e+00 -0.142660 -0.328486 3 0.512815e+00 -0.290039 -0.667839 4 0.421287e+00 -0.375422 -0.864440 5 0.379748e+00 -0.420505 -0.968248 6 0.308796e+00 -0.510329 -1.175075 7 0.301013e+00 -0.521415 -1.200602 8 0.262095e+00 -0.581540 -1.339046 9 0.238016e+00 -0.623394 -1.435417 0.535866e+01 0.729056 1.678713 1 0.143874e+01 0.157983 0.363768 2 0.137659e+01 0.138806 0.319613 3 0.121623e+01 0.085014 0.195753 4 0.115382e+01 0.062139 0.143080 5 0.112786e+01 0.052255 0.120322 6 0.108767e+01 0.036497 0.084037 7 0.108362e+01 0.034876 0.080305 8 0.106453e+01 0.027158 0.062533 9 0.105376e+01 0.022742 0.052366 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.254855e+06 5.406293 12.448449 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2384 -0.2198 0.0000 1.2577 -41.1600 -35.1602 -43.7805 1.7734 -0.0000 0.0000 -1.1264 4.8734 -3.7470 1.7734 -0.0000 0.0000 -16.4847 -0.9333 -0.0000 -2.5217 4.4231 -0.0000 15.0584 -5.6343 -0.0000 -0.0000 -259.7859 -329.8533 -338.7802 -18.8714 0.0000 -5.3898 -0.0000 -0.0000 0.0000 -95.0580 -93.2031 -106.9186 -0.0000 -0.0000 -5.2832 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(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' -347.3815103 1.834E-9 5.839E-5 0.1519992 0.1584717 -0.8071304,3.5929045,-2.7857741,1.3684858,0.,0. CS [SG(C3H3),X(C6H6)] -0.4881527 -0.0809544 0. 0.3696216 -0.2093262 0.1871466 -0.0975994 0.160273 -0.0396996 -0.0331322 0.1160336 0.1544477 0.3696216 -0.2093262 -0.1871466 -0.0975994 0.160273 0.0396996 0.0331322 -0.1160336 0.1544477 -0.2201452 0.3282103 0. 0.4360065 -0.4881882 0. 0. 0. -0.2483202 0.0971462 0.0369462 -0.0330806 -0.0296174 0.1016105 -0.0044991 -0.0274546 0.010379 0.1004203 0.0971462 0.0369462 0.0330806 -0.0296174 0.1016105 0.0044991 0.0274546 -0.010379 0.1004203 0.0932045 0.0174272 0. 0.0378683 0.1066667 0. 0. 0. 0.1452133 0.088739 0.1061514 0. 0.0438984 0.4337624 0. 0. 0. -0.0473272 0.1542888 -0.0172503 0. -0.0192497 0.1318134 0. 0. 0. 0.1584238 -0.5311999 -0.2424602 0. -0.025364 0.1675077 0. 0. 0. -0.0910076 0.07469 0.0170404 0. 0.0038907 0.0483265 0. 0. 0. 0.0973234 0.1613489 0.0753948 0.2302123 -0.0500418 -0.049162 -0.078868 0.0108665 -0.1356418 0.2171137 0.1462486 -0.0091219 -0.0096666 0.0119876 0.1234791 0.0362983 -0.0679973 0.0015628 0.0761785 -0.1756573 0.0376154 0.0248007 -0.0625982 -0.1568328 0.0475979 -0.0695125 0.052524 -0.2325142 0.0715035 -0.0360677 -0.0438378 -0.0106557 0.120688 0.0031866 0.0463935 0.0184937 0.1772012 0.1613489 0.0753948 -0.2302123 -0.0500418 -0.049162 0.078868 -0.0108665 0.1356418 0.2171137 0.1462486 -0.0091219 0.0096666 0.0119876 0.1234791 -0.0362983 0.0679973 -0.0015628 0.0761785 -0.1756573 0.0376154 -0.0248007 -0.0625982 -0.1568328 -0.0475979 0.0695125 -0.052524 -0.2325142 0.0715035 -0.0360677 0.0438378 -0.0106557 0.120688 -0.0031866 -0.0463935 -0.0184937 0.1772012 74.6948731|3.4286341|90.827668|0.|0.|75.348649 0.000118714 0.000002392 -0.000060685 0.000118714 0.000002392 0.000060685 -0.000213862 0.000183529 0.000000000 -0.000010735 -0.000017555 0.000004529 -0.000010735 -0.000017555 -0.000004529 0.000024924 -0.000053932 0.000000000 0.000016746 -0.000034213 -0.000000000 -0.000009532 -0.000005520 0.000000000 0.000003552 -0.000087844 -0.000000000 -0.000000103 0.000026220 0.000000000 -0.000005967 0.000098313 -0.000073496 0.000011305 0.000006604 0.000003130 -0.000020499 -0.000100889 -0.000033965 -0.000003680 -0.000002985 0.000017135 -0.000005967 0.000098313 0.000073496 0.000011305 0.000006604 -0.000003130 -0.000020499 -0.000100889 0.000033965 -0.000003680 -0.000002985 -0.000017135 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:-.0339,-1.3026,.7367;-.0339,-1.3026,-.7367;-1.3571,-.7127,0;-.2644,-2.2608,1.2118;-.2644,-2.2608,-1.2118;-2.2463,-1.3446,0;-1.4256,.6548,0;-2.391,1.17,0;-.177,1.4235,0;-.3315,2.5074,0;.7543,.9625,1.1284;1.415,1.7124,1.5685;.7397,-.3282,1.4909;1.3359,-.6906,2.3319;.7543,.9625,-1.1284;1.415,1.7124,-1.5685;.7397,-.3282,-1.4909;1.3359,-.6906,-2.3319;