Gaussian 16 GINC-C4-60 CROIX93 12 shift P free ES64L-G16RevA.03 10-Feb-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 52 52 280 (5D, 7F) def2SVP 81 81 C1[X(C15H14)] C1[X(C15H14)] RPW6B95 def2SVP FOpt # pw6b95/def2svp opt freq=noraman int=ultrafine scf=xqc 180.16049999999996 0 1 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=P05_J617_semib_inverted_boat_12shift_P_free.log nprocshared=8 mem=16GB # pw6b95/def2svp opt freq=noraman int=ultrafine scf=xqc 1/18=20,19=15,26=4,38=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=-75,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=4/3(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=-75,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 12 shift P free Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 19 16 17 18 20 21 22 23 24 25 26 27 26 28 29 1.3549 1.4349 1.0901 1.4358 1.0899 1.4544 1.4587 1.3982 1.0905 1.3553 1.0905 1.3543 1.0862 1.0889 1.508 1.4933 1.0942 1.0929 1.101 1.4012 1.3991 1.3898 1.089 1.3894 1.0862 1.3902 1.0887 1.3917 1.089 1.0886 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 14 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 19 19 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 127.3252 117.0445 115.601 127.3948 117.1264 115.473 121.1531 119.8466 118.9761 114.4289 130.6533 114.9004 114.6522 130.296 115.0509 130.6028 114.4064 114.9867 130.9994 113.4491 115.539 122.287 120.0419 114.035 113.1112 109.7765 110.0634 107.3661 108.7444 107.5983 119.5336 122.251 117.9853 121.2032 119.1905 119.6027 120.8514 118.6006 120.5356 120.1009 119.6909 120.2066 120.4873 119.5753 119.9372 119.358 120.2967 120.3437 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 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 3 19 19 19 3 3 15 15 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 19 15 19 3 9 3 9 3 11 3 11 16 17 18 16 17 18 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.9518 -178.1306 178.8836 -0.1988 172.514 -7.1389 -5.4434 174.9037 -175.2555 6.3618 3.84 -174.5428 -12.3816 168.4053 165.812 -13.4011 13.1689 -165.4626 -165.0401 16.3284 -2.5431 -159.7594 175.6898 18.4735 0.4214 179.6308 -177.9553 1.2541 -1.3694 177.2392 178.9788 -2.4126 47.2973 167.1855 -74.5614 -154.2368 -34.3486 83.9046 46.8439 -138.7804 -112.1506 62.2251 175.5895 -3.72 0.9752 -178.3343 -175.8616 5.4133 -1.4029 179.8721 -0.0155 -179.5775 179.2912 -0.2708 0.8811 -179.2905 179.5815 -0.5901 -0.539 179.9215 179.0208 -0.5187 0.1117 179.6509 -179.7161 -0.1768 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|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 295 A 280 A 473 295 878.2747229946 29 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00376 0.01103 0.01578 0.01716 0.01787 0.01872 0.02077 0.02097 0.02123 0.02147 0.02165 0.02179 0.02189 0.02206 0.02211 0.02218 0.02222 0.02223 0.02281 0.02483 0.02545 0.02863 0.03665 0.07015 0.07306 0.14934 0.15886 0.15937 0.15951 0.15994 0.15998 0.15999 0.16000 0.16002 0.16020 0.16066 0.16132 0.16355 0.16561 0.20855 0.21598 0.21711 0.21977 0.22032 0.22056 0.23445 0.24324 0.25016 0.27616 0.30902 0.31674 0.33776 0.34253 0.34512 0.34748 0.34757 0.34799 0.34823 0.34852 0.34934 0.34962 0.34978 0.34987 0.35204 0.35309 0.35611 0.36582 0.38740 0.39417 0.42390 0.42472 0.46120 0.46542 0.47243 0.47410 0.49169 0.50608 0.51416 0.53612 0.53937 -8.38473792e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.55720 2.72233 2.06064 2.72318 2.06006 2.77122 2.76352 2.58279 2.06178 2.55449 2.06135 2.55636 2.05995 2.06115 2.84686 2.79099 2.08109 2.06758 2.07281 2.65070 2.65193 2.62550 2.05643 2.62423 2.05775 2.62864 2.05744 2.62927 2.05738 2.05668 2.21342 2.04651 2.02094 2.20820 2.04929 2.02275 2.05016 2.09298 2.12912 2.00719 2.25254 2.02340 2.00884 2.25023 2.02392 2.25400 2.01191 2.01718 2.25714 2.00161 2.02436 2.10723 2.14206 2.03388 1.96156 1.94016 1.94391 1.87464 1.86251 1.87660 2.12889 2.10065 2.05287 2.11454 2.07816 2.09017 2.11622 2.08242 2.08443 2.10068 2.08724 2.09520 2.09910 2.08854 2.09554 2.08268 2.10040 2.10007 -0.01092 -3.06632 3.05415 -0.00125 2.82044 -0.34377 -0.24561 2.87337 -2.80928 0.34425 0.24727 -2.88239 -0.61906 2.53803 2.67767 -0.44843 0.59976 -2.55604 -2.70040 0.42699 -0.02779 3.10651 -3.00703 0.12728 0.04301 -3.11411 -3.08656 0.03950 -0.01377 -3.14100 3.10505 -0.02218 1.29416 -2.88715 -0.79479 -1.84058 0.26130 2.35365 0.77818 -2.40680 -2.37041 0.72780 3.11917 0.00436 0.01983 -3.09499 -3.12635 0.03154 -0.02629 3.13160 -0.00233 -3.13201 3.11230 -0.01738 0.01526 -3.12667 3.14054 -0.00140 -0.00941 3.14150 3.12021 -0.01206 0.00303 3.13531 -3.13821 -0.00594 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00050 -0.00046 -0.00048 -0.00054 -0.00050 -0.00051 0.00002 0.00005 0.00005 0.00009 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00004 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00004 -0.00003 0.00003 0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00003 -0.00005 -0.00002 0.00009 0.00012 0.00008 0.00011 -0.00000 -0.00004 -0.00003 -0.00007 -0.00001 -0.00000 -0.00008 -0.00007 -0.00001 0.00002 0.00006 0.00009 -0.00000 0.00016 -0.00007 0.00009 0.00007 0.00007 0.00003 0.00003 -0.00006 -0.00010 -0.00004 -0.00007 0.00006 0.00004 0.00010 -0.00009 -0.00011 -0.00005 -0.00006 -0.00022 0.00010 -0.00007 -0.00008 -0.00012 0.00008 0.00004 0.00006 0.00004 -0.00009 -0.00012 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 0.00006 0.00004 -0.00004 0.00002 -0.00001 0.00005 0.00004 -0.00003 0.00006 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00004 -0.00004 -0.00002 0.00009 0.00011 0.00007 0.00009 -0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00005 -0.00005 -0.00003 0.00000 0.00004 0.00007 -0.00000 0.00020 -0.00007 0.00013 0.00005 0.00004 0.00002 0.00002 -0.00005 -0.00008 -0.00003 -0.00006 -0.00044 -0.00042 -0.00038 -0.00063 -0.00061 -0.00057 -0.00004 -0.00017 0.00015 0.00002 -0.00005 -0.00011 0.00007 0.00002 0.00005 0.00003 -0.00008 -0.00010 -0.00002 -0.00004 0.00004 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00004 0.00002 -0.00001 0.00005 0.00003 -0.00002 0.00005 -0.00001 2.55719 2.72233 2.06064 2.72318 2.06006 2.77123 2.76356 2.58281 2.06178 2.55449 2.06135 2.55637 2.05996 2.06114 2.84688 2.79098 2.08108 2.06757 2.07283 2.65068 2.65193 2.62551 2.05643 2.62422 2.05775 2.62863 2.05744 2.62928 2.05738 2.05668 2.21345 2.04648 2.02094 2.20821 2.04927 2.02276 2.05016 2.09298 2.12913 2.00719 2.25254 2.02340 2.00884 2.25022 2.02393 2.25401 2.01193 2.01715 2.25715 2.00163 2.02433 2.10721 2.14209 2.03386 1.96152 1.94015 1.94391 1.87469 1.86248 1.87664 2.12889 2.10064 2.05288 2.11455 2.07814 2.09020 2.11621 2.08241 2.08445 2.10068 2.08724 2.09521 2.09910 2.08854 2.09554 2.08268 2.10040 2.10007 -0.01098 -3.06636 3.05411 -0.00127 2.82053 -0.34366 -0.24553 2.87346 -2.80928 0.34422 0.24725 -2.88244 -0.61905 2.53805 2.67762 -0.44848 0.59973 -2.55604 -2.70036 0.42706 -0.02780 3.10671 -3.00710 0.12741 0.04306 -3.11407 -3.08653 0.03952 -0.01381 -3.14108 3.10502 -0.02225 1.29372 -2.88757 -0.79517 -1.84121 0.26069 2.35308 0.77813 -2.40697 -2.37026 0.72781 3.11912 0.00425 0.01990 -3.09497 -3.12630 0.03157 -0.02636 3.13151 -0.00235 -3.13205 3.11234 -0.01737 0.01529 -3.12666 3.14058 -0.00136 -0.00945 3.14152 3.12020 -0.01202 0.00307 3.13528 -3.13817 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000919 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.813205e-09 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 19 16 17 18 20 21 22 23 24 25 26 27 26 28 29 1.3532 1.4406 1.0904 1.441 1.0901 1.4665 1.4624 1.3668 1.091 1.3518 1.0908 1.3528 1.0901 1.0907 1.5065 1.4769 1.1013 1.0941 1.0969 1.4027 1.4033 1.3894 1.0882 1.3887 1.0889 1.391 1.0887 1.3913 1.0887 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 14 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 19 19 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 126.8197 117.2564 115.7913 126.5208 117.4155 115.8949 117.4654 119.919 121.9894 115.0038 129.0609 115.9321 115.0982 128.9285 115.9618 129.1449 115.274 115.5757 129.3246 114.6838 115.9871 120.7355 122.7308 116.5325 112.3891 111.1629 111.3777 107.4091 106.7142 107.5215 121.9762 120.3584 117.6208 121.1544 119.07 119.7579 121.2503 119.3139 119.4293 120.3602 119.5899 120.0464 120.2698 119.6644 120.0659 119.3286 120.344 120.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 3 19 19 19 3 3 15 15 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 19 15 19 3 9 3 9 3 11 3 11 16 17 18 16 17 18 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -0.6255 -175.687 174.9901 -0.0714 161.5991 -19.6965 -14.0722 164.6322 -160.9596 19.724 14.1674 -165.1489 -35.4694 145.4183 153.4193 -25.693 34.3637 -146.4503 -154.7214 24.4646 -1.5925 177.9901 -172.29 7.2926 2.4644 -178.4255 -176.8467 2.2634 -0.7889 -179.966 177.9061 -1.271 74.1501 -165.4213 -45.5383 -105.4574 14.9712 134.8542 44.5863 -137.8994 -135.8147 41.6996 178.7153 0.2497 1.136 -177.3297 -179.1265 1.8072 -1.5062 179.4276 -0.1335 -179.4508 178.3217 -0.9956 0.8745 -179.1451 179.9397 -0.08 -0.5394 179.9947 178.7748 -0.6911 0.1738 179.6398 -179.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.354855 0.000000 3.239433 3.237268 0.000000 2.501957 1.435769 2.553015 0.000000 3.408276 2.132062 3.464680 1.090509 0.000000 1.434928 2.500447 2.560106 3.096912 4.164422 0.000000 2.133885 3.407542 3.471668 4.163230 5.214411 1.090465 0.000000 3.144061 2.536467 1.454423 1.355293 2.066541 3.118359 4.187616 0.000000 4.202603 3.443882 2.144936 2.064057 2.273371 4.185460 5.240796 1.086203 0.000000 2.531160 3.135370 1.458731 3.108506 4.179749 1.354297 2.067333 2.537396 3.467044 0.000000 3.447197 4.196933 2.139537 4.171050 5.226983 2.071528 2.285841 3.456474 4.257082 1.088856 0.000000 1.090129 2.089764 4.300398 3.445324 4.219417 2.144583 2.362692 4.218226 5.262848 3.434398 4.210601 0.000000 2.090490 1.089917 4.296886 2.143690 2.356470 3.444424 4.220401 3.436524 4.200128 4.209966 5.258812 2.347473 0.000000 4.595563 4.598322 1.398242 3.760916 4.514086 3.755644 4.506043 2.468729 2.621220 2.461540 2.598203 5.632589 5.635532 0.000000 5.687776 5.380800 2.545919 4.244120 4.689119 5.080248 5.926027 2.928158 2.486001 3.868948 4.104342 6.760204 6.308648 1.507990 0.000000 5.802073 5.305664 2.828837 4.019299 4.276115 5.362802 6.282295 2.770316 2.015561 4.241688 4.608702 6.891875 6.159169 2.183264 1.094198 0.000000 6.638227 6.423209 3.422674 5.315681 5.763782 5.891298 6.638977 3.982095 3.527846 4.599478 4.608049 7.699264 7.375384 2.140983 1.092925 1.762281 0.000000 5.808540 5.409993 2.957409 4.283499 4.636089 5.351199 6.235339 3.119291 2.666062 4.264411 4.619210 6.849295 6.256656 2.150637 1.100951 1.784261 1.770357 0.000000 5.274337 5.583986 2.505091 4.998304 5.849075 4.163982 4.622182 3.815398 4.090293 2.882183 2.494039 6.194553 6.646970 1.493258 2.517572 3.438798 2.604172 2.974774 0.000000 5.106213 5.590476 3.041364 5.273304 6.187799 4.005916 4.310634 4.314461 4.786549 3.001865 2.627285 5.886775 6.603607 2.501176 3.532534 4.512220 3.741392 3.619381 1.401180 0.000000 6.518397 6.861441 3.696257 6.224686 7.035894 5.318208 5.645752 4.975565 5.101232 4.024244 3.398740 7.420978 7.937740 2.533161 3.150172 3.995820 2.732262 3.773322 1.399070 2.400098 0.000000 6.210832 6.835417 4.401266 6.627091 7.556359 5.039559 5.102999 5.701057 6.164871 4.168459 3.574059 6.868331 7.827223 3.787476 4.699071 5.727440 4.675417 4.758774 2.431590 1.389806 2.778180 0.000000 4.363354 4.823082 2.793467 4.631963 5.545806 3.448641 3.844461 3.873391 4.471448 2.683860 2.660531 5.105101 5.775597 2.692003 3.728324 4.626373 4.201637 3.613276 2.153491 1.088973 3.388233 2.147713 0.000000 7.411135 7.905492 4.872994 7.404068 8.263446 6.129014 6.265110 6.213917 6.410779 4.950018 4.166516 8.216727 8.978468 3.805422 4.418430 5.329438 3.915066 4.878166 2.425164 2.769577 1.389378 2.401358 3.858454 0.000000 6.936355 7.163098 3.946104 6.389979 7.115891 5.789849 6.185675 5.084872 5.047176 4.456839 3.900561 7.889062 8.231952 2.735374 3.057458 3.681228 2.455997 3.890079 2.142897 3.382115 1.086156 3.864311 4.281830 2.154892 0.000000 7.284966 7.901877 5.166087 7.584861 8.498351 6.017086 6.033790 6.526559 6.870703 5.017034 4.246473 7.979361 8.937367 4.303685 5.068289 6.076317 4.753958 5.300047 2.812959 2.408802 2.414346 1.390226 3.392784 1.391665 3.400783 0.000000 6.419624 7.121183 5.075803 7.074537 8.009095 5.335697 5.290863 6.297059 6.840471 4.694274 4.181076 6.947192 8.043112 4.648161 5.563788 6.595452 5.623178 5.479001 3.412724 2.148438 3.866777 1.088709 2.467006 3.391810 4.952900 2.154301 0.000000 8.392976 8.884845 5.797504 8.342074 9.176932 7.085609 7.181187 7.115284 7.238136 5.896697 5.065177 9.198585 9.965832 4.677910 5.142817 5.975541 4.473112 5.671317 3.406896 3.858529 2.147031 3.390074 4.947403 1.088967 2.478750 2.152947 4.294639 0.000000 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3.398134 3.472797 4.117356 5.127441 1.090819 0.000000 3.119949 2.521692 1.466468 1.351779 2.075480 3.084846 4.138711 0.000000 4.178023 3.445829 2.168828 2.070713 2.299819 4.123148 5.146639 1.090081 0.000000 2.520785 3.123172 1.462393 3.087526 4.142782 1.352769 2.076499 2.503461 3.399199 0.000000 3.449602 4.185981 2.158810 4.129929 5.156370 2.076694 2.308318 3.399228 4.140591 1.090711 0.000000 1.090445 2.090890 4.232984 3.444214 4.215334 2.152059 2.389954 4.195099 5.243742 3.421920 4.219100 0.000000 2.092377 1.090135 4.233596 2.153399 2.390676 3.447072 4.219421 3.423515 4.216208 4.197545 5.251314 2.354548 0.000000 4.484530 4.476709 1.366755 3.705788 4.493110 3.727848 4.522641 2.453150 2.664818 2.474736 2.685968 5.496071 5.483646 0.000000 5.548829 5.213308 2.498432 4.136635 4.621564 5.031597 5.919089 2.868447 2.514509 3.856753 4.151308 6.596680 6.100475 1.506495 0.000000 5.966294 5.549425 2.941325 4.323734 4.658366 5.443263 6.318905 3.042136 2.377854 4.260900 4.507951 7.048918 6.427870 2.178569 1.101267 0.000000 6.446983 6.188291 3.391361 5.177332 5.666221 5.849670 6.667910 3.932168 3.596359 4.630454 4.764774 7.461318 7.068381 2.157950 1.094117 1.769430 0.000000 5.404163 4.855738 2.743654 3.735228 4.074047 5.169285 6.155392 2.676171 2.274196 4.184504 4.711459 6.426196 5.611553 2.162724 1.096886 1.763735 1.767166 0.000000 5.249253 5.549367 2.496439 5.011547 5.887131 4.213187 4.729260 3.834932 4.122604 2.944278 2.630919 6.143637 6.585235 1.476926 2.537451 3.191550 2.596562 3.358266 0.000000 5.096933 5.660203 3.089206 5.466606 6.453529 4.011851 4.317626 4.515352 5.057196 3.015889 2.606515 5.811478 6.655748 2.518536 3.728294 4.510869 3.751386 4.338509 1.402689 0.000000 6.549371 6.818459 3.662089 6.148274 6.937752 5.444351 5.874529 4.874555 4.926220 4.133320 3.623008 7.459937 7.866849 2.499145 3.003409 3.367119 2.704201 4.016095 1.403341 2.400442 0.000000 6.263376 6.953597 4.440834 6.834565 7.833310 5.094711 5.170474 5.884640 6.394949 4.201193 3.561618 6.868247 7.938863 3.793753 4.871431 5.600666 4.678581 5.561464 2.431932 1.389357 2.772721 0.000000 4.303618 4.931260 2.885017 4.950151 5.975027 3.361641 3.697761 4.216923 4.936616 2.637751 2.523713 4.932626 5.865334 2.730286 4.016892 4.876877 4.216549 4.390224 2.152922 1.088218 3.388273 2.148342 0.000000 7.491375 7.923878 4.855857 7.390157 8.235961 6.282756 6.524064 6.163679 6.291180 5.061236 4.357688 8.307956 8.977596 3.781169 4.343334 4.728632 3.892765 5.315834 2.433059 2.774810 1.388680 2.401404 3.862676 0.000000 6.976104 7.078684 3.900637 6.215948 6.876719 5.949019 6.469978 4.878686 4.694941 4.598199 4.190400 7.957704 8.112375 2.702744 2.739074 2.780223 2.414362 3.820367 2.156712 3.390800 1.088912 3.861595 4.292678 2.144796 0.000000 7.374230 7.989409 5.178481 7.693436 8.636151 6.140138 6.223481 6.597851 6.928858 5.095687 4.338121 8.054290 9.016213 4.294732 5.129310 5.698397 4.745878 5.980257 2.818101 2.412231 2.410841 1.391015 3.395620 1.391348 3.393178 0.000000 6.478570 7.295880 5.135265 7.372133 8.406844 5.359579 5.284844 6.560969 7.180915 4.699435 4.093400 6.930267 8.221770 4.663946 5.799274 6.586186 5.632398 6.389765 3.412718 2.146988 3.861330 1.088748 2.467146 3.390811 4.950205 2.153343 0.000000 8.491662 8.887912 5.765768 8.273257 9.067299 7.267600 7.492209 7.002343 7.013960 6.022366 5.287294 9.328480 9.948583 4.645624 4.996052 5.223294 4.442395 6.008455 3.414069 3.863506 2.147152 3.390936 4.951357 1.088720 2.462545 2.153825 4.294470 0.000000 8.305660 8.990859 6.246262 8.751945 9.708296 7.046335 7.021033 7.675506 8.014808 6.073942 5.259272 8.921427 10.009296 5.383058 6.183723 6.732908 5.733612 7.033862 3.906450 3.399589 3.398307 2.156167 4.294611 2.156268 4.291459 1.088350 2.486003 2.486316 0.000000 C15H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3473820 0.3630593 0.2996336 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 6 6 6 6 1 6 1 6 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.001215273 0.004843684 -0.004056540 -0.003298017 0.001061714 0.005004996 -0.006379607 -0.023557633 -0.009928348 0.002419786 -0.002882661 -0.004661348 0.000136608 0.000204209 0.000041966 0.000090103 -0.005278570 0.002609521 0.000240614 0.000179707 0.000231194 0.004224032 0.001587171 0.004048722 0.000172270 0.000468454 -0.001440570 0.005005600 0.001669230 0.000885825 -0.001339468 0.000623709 0.000485989 0.000115768 -0.000041682 -0.000055216 -0.000032571 -0.000065552 0.000068564 -0.015383556 0.023618231 0.004081786 0.004630075 -0.001316943 0.007862177 0.000480806 0.000728707 -0.001679260 -0.000336520 -0.001329576 -0.001903488 0.001448305 -0.000501968 -0.001152623 0.006047294 0.002981881 -0.001860191 -0.002528943 -0.001021040 0.001322442 -0.001209017 0.002306942 0.000998026 0.000777456 0.000849107 0.000041327 0.000508085 -0.000191325 -0.000323638 0.000574954 -0.001958706 0.000041904 0.001639205 -0.002172293 -0.000515138 0.000640517 -0.000749076 -0.000293869 -0.000044551 -0.000025704 0.000036527 -0.000071998 0.000060580 0.000203877 0.000257497 -0.000090598 -0.000094618 0.023618231 0.004677103 7 -580.319947846 PT5904.300S 2022-02-10T04:38:19.000 Mulliken charges: 1 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 C C C C H C H C H C H H H C C H H H C C C C H C H C H H H 0.017567 0.009002 0.052180 -0.004212 -0.005127 -0.014619 -0.003794 -0.002479 -0.013989 0.000329 0.022791 -0.003059 -0.003387 -0.165710 0.104377 0.029773 0.010387 0.031078 -0.049703 0.001494 0.003310 0.013208 -0.002206 0.014292 -0.020726 0.014238 -0.012084 -0.012182 -0.010748 -0.00000 -10.31804 -10.31769 -10.31611 -10.31548 -10.31537 -10.31459 -10.31446 -10.31175 -10.30897 -10.30781 -10.30727 -10.30655 -10.30646 -10.30589 -10.30296 -0.88167 -0.86181 -0.82248 -0.78914 -0.77192 -0.75878 -0.73797 -0.68965 -0.65869 -0.63175 -0.61599 -0.58235 -0.54699 -0.53787 -0.52800 -0.50268 -0.47765 -0.46560 -0.46188 -0.45347 -0.43925 -0.43223 -0.42110 -0.41975 -0.40095 -0.39023 -0.38332 -0.38242 -0.36464 -0.35681 -0.34975 -0.34004 -0.30585 -0.29398 -0.26868 -0.26607 -0.19788 -0.05093 -0.03582 0.00324 0.02169 0.06401 0.07624 0.08757 0.09747 0.10262 0.11740 0.11791 0.13102 0.13976 0.13988 0.15331 0.15634 0.16497 0.16691 0.17451 0.17875 0.20022 0.23685 0.24741 0.27251 0.29325 0.30637 0.31978 0.32575 0.33717 0.33799 0.34909 0.35807 0.36559 0.37237 0.39005 0.40871 0.40993 0.42831 0.43596 0.44201 0.44693 0.45020 0.46423 0.47032 0.48881 0.49129 0.49696 0.50096 0.50925 0.51596 0.52131 0.53945 0.54982 0.55369 0.55694 0.57807 0.58074 0.59441 0.60238 0.61406 0.62207 0.63985 0.64871 0.65078 0.65986 0.66526 0.66850 0.66975 0.67773 0.68155 0.68306 0.68704 0.69245 0.69926 0.70843 0.71321 0.72042 0.72428 0.72861 0.73900 0.75078 0.76287 0.76819 0.77624 0.78671 0.79343 0.80831 0.81623 0.82208 0.84588 0.84927 0.86108 0.87531 0.89397 0.89938 0.94637 0.96688 0.97192 1.00209 1.01107 1.06581 1.10601 1.12192 1.12768 1.16929 1.18595 1.21275 1.21735 1.24784 1.25159 1.25990 1.26773 1.29047 1.29549 1.29939 1.31133 1.33024 1.35283 1.36039 1.39796 1.43782 1.48441 1.50079 1.50914 1.57050 1.57553 1.59697 1.63675 1.65106 1.67041 1.68132 1.68655 1.69046 1.71925 1.72366 1.72639 1.73007 1.73667 1.74509 1.75724 1.76822 1.77057 1.78541 1.79115 1.79522 1.80414 1.82133 1.83270 1.84664 1.85429 1.86272 1.86598 1.87915 1.89073 1.91408 1.92426 1.93940 1.95581 1.96432 1.96735 1.98774 1.99060 2.00286 2.00408 2.02793 2.03394 2.05812 2.05954 2.07192 2.09254 2.10622 2.11309 2.12557 2.14135 2.14639 2.15674 2.16093 2.16713 2.19283 2.26857 2.28350 2.29351 2.30795 2.31014 2.31622 2.34947 2.35109 2.35922 2.37381 2.38344 2.40823 2.44200 2.44898 2.46909 2.50231 2.50919 2.54256 2.55254 2.58517 2.58847 2.63058 2.63822 2.65371 2.71443 2.73572 2.73866 2.75248 2.75583 2.77029 2.78432 2.80983 2.85578 2.86321 2.87869 2.88351 2.90793 2.94105 2.95345 2.99125 3.01470 3.03029 3.10372 3.13065 3.23945 3.30710 3.37782 3.47614 3.62950 1-A. Mulliken charges: 1 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 C C C C H C H C H C H H H C C H H H C C C C H C H C H H H 0.011674 0.005590 0.051426 0.002409 -0.001310 -0.006127 -0.002532 -0.031727 -0.001099 -0.017562 0.024552 -0.000842 -0.001794 -0.147005 0.080938 0.031210 0.023436 0.029923 -0.015092 -0.009001 -0.007311 0.013290 -0.004075 0.015564 -0.021507 0.012910 -0.011940 -0.012816 -0.011181 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4041 0.1153 -0.0537 0.4237 -80.4200 -80.5028 -92.2994 0.2561 2.7003 -1.5414 3.9874 3.9046 -7.8920 0.2561 2.7003 -1.5414 5.1962 -2.2268 0.8907 4.4569 -4.5698 1.9518 -2.6046 0.2891 -0.3148 5.5540 -3501.9128 -1023.8302 -229.3955 24.9841 90.2576 -4.1025 -8.7008 4.7597 -0.4195 -749.5394 -711.4629 -212.5657 -26.5141 -7.6199 -2.3821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -580.3199478 5.569E-9 6.027E-6 -1.8164658,3.4051719,-1.5887061,-0.0546203,-4.7414066,-0.0905199 C01 [X(C15H14)] 0.0923457 0.1360007 -0.0276164 0.000010354 -0.000006754 -0.000005196 -0.000000385 -0.000000372 -0.000000909 0.000002428 0.000000078 -0.000011661 0.000004306 -0.000003161 -0.000005258 0.000001178 -0.000001376 -0.000000636 -0.000006172 0.000004099 0.000003851 -0.000003186 0.000003660 -0.000004499 -0.000002096 0.000005032 0.000001502 0.000006882 0.000001537 0.000000067 -0.000001048 0.000003004 0.000008500 0.000003221 0.000007616 0.000003976 0.000003380 0.000004390 -0.000003559 0.000000768 0.000000208 -0.000002358 0.000010575 -0.000024066 0.000012625 -0.000005148 -0.000013655 -0.000013781 -0.000005532 0.000004867 0.000005782 0.000000679 0.000000704 0.000009209 0.000007324 0.000000520 -0.000000995 -0.000012602 0.000010349 0.000004885 0.000000246 -0.000004777 -0.000010121 -0.000001822 -0.000005852 0.000000273 -0.000003600 -0.000007051 -0.000000423 0.000004463 0.000001626 -0.000002836 0.000005646 0.000003619 -0.000002231 -0.000003321 -0.000000086 0.000001238 -0.000007225 0.000010122 0.000007628 -0.000001666 0.000003013 0.000000466 -0.000003402 0.000000693 0.000004019 -0.000004248 0.000002011 0.000000442 180.16049999999996 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-60 CROIX93 12 shift P free ES64L-G16RevA.03 81 C1[X(C15H14)] RPW6B95 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 12 shift P free Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 19 16 17 18 20 21 22 23 24 25 26 27 26 28 29 1.3532 1.4406 1.0904 1.441 1.0901 1.4665 1.4624 1.3668 1.091 1.3518 1.0908 1.3528 1.0901 1.0907 1.5065 1.4769 1.1013 1.0941 1.0969 1.4027 1.4033 1.3894 1.0882 1.3887 1.0889 1.391 1.0887 1.3913 1.0887 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 14 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 19 19 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 126.8197 117.2564 115.7913 126.5208 117.4155 115.8949 117.4654 119.919 121.9894 115.0038 129.0609 115.9321 115.0982 128.9285 115.9618 129.1449 115.274 115.5757 129.3246 114.6838 115.9871 120.7355 122.7308 116.5325 112.3891 111.1629 111.3777 107.4091 106.7142 107.5215 121.9762 120.3584 117.6208 121.1544 119.07 119.7579 121.2503 119.3139 119.4293 120.3602 119.5899 120.0464 120.2698 119.6644 120.0659 119.3286 120.344 120.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 3 19 19 19 3 3 15 15 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 19 15 19 3 9 3 9 3 11 3 11 16 17 18 16 17 18 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -0.6255 -175.687 174.9901 -0.0714 161.5991 -19.6965 -14.0722 164.6322 -160.9596 19.724 14.1674 -165.1489 -35.4694 145.4183 153.4193 -25.693 34.3637 -146.4503 -154.7214 24.4646 -1.5925 177.9901 -172.29 7.2926 2.4644 -178.4255 -176.8467 2.2634 -0.7889 -179.966 177.9061 -1.271 74.1501 -165.4213 -45.5383 -105.4574 14.9712 134.8542 44.5863 -137.8994 -135.8147 41.6996 178.7153 0.2497 1.136 -177.3297 -179.1265 1.8072 -1.5062 179.4276 -0.1335 -179.4508 178.3217 -0.9956 0.8745 -179.1451 179.9397 -0.08 -0.5394 179.9947 178.7748 -0.6911 0.1738 179.6398 -179.8065 -0.3405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00385 0.01032 0.01097 0.01309 0.01635 0.01684 0.01762 0.01833 0.01903 0.02209 0.02237 0.02376 0.02448 0.02460 0.02532 0.02649 0.02692 0.02723 0.02827 0.02892 0.03004 0.03024 0.03655 0.05648 0.05674 0.10756 0.11250 0.11555 0.11595 0.11687 0.11770 0.12098 0.12267 0.12387 0.12515 0.12864 0.13066 0.13943 0.14608 0.15044 0.16264 0.16716 0.16837 0.18191 0.18758 0.18932 0.19179 0.19770 0.25479 0.28545 0.30796 0.32522 0.32902 0.33574 0.34212 0.34577 0.35176 0.35839 0.35865 0.36000 0.36076 0.36265 0.36320 0.36360 0.36528 0.36612 0.36728 0.36823 0.37158 0.37842 0.42823 0.43670 0.46854 0.48628 0.49135 0.52793 0.53919 0.56409 0.59005 0.59762 Angle between quadratic step and forces= 71.27 degrees. 1 2 0.00022191 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.55720 2.72233 2.06064 2.72318 2.06006 2.77122 2.76352 2.58279 2.06178 2.55449 2.06135 2.55636 2.05995 2.06115 2.84686 2.79099 2.08109 2.06758 2.07281 2.65070 2.65193 2.62550 2.05643 2.62423 2.05775 2.62864 2.05744 2.62927 2.05738 2.05668 2.21342 2.04651 2.02094 2.20820 2.04929 2.02275 2.05016 2.09298 2.12912 2.00719 2.25254 2.02340 2.00884 2.25023 2.02392 2.25400 2.01191 2.01718 2.25714 2.00161 2.02436 2.10723 2.14206 2.03388 1.96156 1.94016 1.94391 1.87464 1.86251 1.87660 2.12889 2.10065 2.05287 2.11454 2.07816 2.09017 2.11622 2.08242 2.08443 2.10068 2.08724 2.09520 2.09910 2.08854 2.09554 2.08268 2.10040 2.10007 -0.01092 -3.06632 3.05415 -0.00125 2.82044 -0.34377 -0.24561 2.87337 -2.80928 0.34425 0.24727 -2.88239 -0.61906 2.53803 2.67767 -0.44843 0.59976 -2.55604 -2.70040 0.42699 -0.02779 3.10651 -3.00703 0.12728 0.04301 -3.11411 -3.08656 0.03950 -0.01377 -3.14100 3.10505 -0.02218 1.29416 -2.88715 -0.79479 -1.84058 0.26130 2.35365 0.77818 -2.40680 -2.37041 0.72780 3.11917 0.00436 0.01983 -3.09499 -3.12635 0.03154 -0.02629 3.13160 -0.00233 -3.13201 3.11230 -0.01738 0.01526 -3.12667 3.14054 -0.00140 -0.00941 3.14150 3.12021 -0.01206 0.00303 3.13531 -3.13821 -0.00594 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00005 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00004 -0.00001 -0.00006 -0.00001 0.00001 0.00007 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00006 -0.00008 -0.00004 0.00015 0.00017 0.00013 0.00015 0.00002 -0.00004 -0.00003 -0.00009 -0.00006 -0.00004 -0.00014 -0.00012 0.00002 0.00004 0.00010 0.00012 -0.00001 0.00030 -0.00009 0.00022 0.00012 0.00011 0.00006 0.00005 -0.00010 -0.00012 -0.00008 -0.00010 -0.00030 -0.00026 -0.00019 -0.00059 -0.00056 -0.00048 -0.00010 -0.00019 0.00020 0.00011 -0.00003 -0.00009 0.00006 0.00000 0.00002 0.00001 -0.00006 -0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00002 0.00004 0.00003 -0.00003 0.00002 -0.00000 0.00005 0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00005 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00004 -0.00001 -0.00006 -0.00001 0.00001 0.00007 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00006 -0.00008 -0.00004 0.00015 0.00017 0.00013 0.00015 0.00002 -0.00004 -0.00003 -0.00009 -0.00006 -0.00004 -0.00014 -0.00012 0.00002 0.00004 0.00010 0.00012 -0.00001 0.00030 -0.00009 0.00022 0.00012 0.00011 0.00006 0.00005 -0.00010 -0.00012 -0.00008 -0.00010 -0.00030 -0.00026 -0.00019 -0.00059 -0.00056 -0.00048 -0.00010 -0.00019 0.00020 0.00011 -0.00003 -0.00009 0.00006 0.00000 0.00002 0.00001 -0.00006 -0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00002 0.00004 0.00003 -0.00003 0.00002 -0.00000 0.00005 0.00003 -0.00003 0.00003 -0.00002 2.55719 2.72232 2.06065 2.72317 2.06006 2.77124 2.76357 2.58281 2.06178 2.55449 2.06134 2.55637 2.05996 2.06114 2.84689 2.79098 2.08107 2.06756 2.07283 2.65067 2.65194 2.62552 2.05643 2.62421 2.05774 2.62862 2.05744 2.62929 2.05738 2.05668 2.21346 2.04647 2.02094 2.20820 2.04927 2.02277 2.05014 2.09300 2.12913 2.00718 2.25254 2.02341 2.00884 2.25022 2.02393 2.25401 2.01195 2.01713 2.25715 2.00164 2.02432 2.10720 2.14210 2.03387 1.96150 1.94015 1.94392 1.87471 1.86246 1.87667 2.12889 2.10064 2.05287 2.11455 2.07812 2.09021 2.11621 2.08242 2.08445 2.10067 2.08724 2.09521 2.09910 2.08855 2.09553 2.08268 2.10040 2.10007 -0.01102 -3.06638 3.05407 -0.00128 2.82058 -0.34360 -0.24548 2.87353 -2.80926 0.34421 0.24724 -2.88248 -0.61911 2.53799 2.67753 -0.44855 0.59978 -2.55600 -2.70030 0.42711 -0.02781 3.10682 -3.00712 0.12750 0.04313 -3.11400 -3.08650 0.03955 -0.01387 -3.14112 3.10497 -0.02228 1.29387 -2.88741 -0.79498 -1.84117 0.26074 2.35317 0.77808 -2.40699 -2.37021 0.72791 3.11914 0.00427 0.01988 -3.09498 -3.12632 0.03155 -0.02635 3.13152 -0.00234 -3.13205 3.11234 -0.01736 0.01528 -3.12666 3.14058 -0.00137 -0.00945 3.14152 3.12020 -0.01201 0.00306 3.13528 -3.13818 -0.00596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000836 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.083360e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 19 16 17 18 20 21 22 23 24 25 26 27 26 28 29 1.3532 1.4406 1.0904 1.441 1.0901 1.4665 1.4624 1.3668 1.091 1.3518 1.0908 1.3528 1.0901 1.0907 1.5065 1.4769 1.1013 1.0941 1.0969 1.4027 1.4033 1.3894 1.0882 1.3887 1.0889 1.391 1.0887 1.3913 1.0887 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 14 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 19 19 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 126.8197 117.2564 115.7913 126.5208 117.4155 115.8949 117.4654 119.919 121.9894 115.0038 129.0609 115.9321 115.0982 128.9285 115.9618 129.1449 115.274 115.5757 129.3246 114.6838 115.9871 120.7355 122.7308 116.5325 112.3891 111.1629 111.3777 107.4091 106.7142 107.5215 121.9762 120.3584 117.6208 121.1544 119.07 119.7579 121.2503 119.3139 119.4293 120.3602 119.5899 120.0464 120.2698 119.6644 120.0659 119.3286 120.344 120.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 3 19 19 19 3 3 15 15 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 19 15 19 3 9 3 9 3 11 3 11 16 17 18 16 17 18 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -0.6255 -175.687 174.9901 -0.0714 161.5991 -19.6965 -14.0722 164.6322 -160.9596 19.724 14.1674 -165.1489 -35.4694 145.4183 153.4193 -25.693 34.3637 -146.4503 -154.7214 24.4646 -1.5925 177.9901 -172.29 7.2926 2.4644 -178.4255 -176.8467 2.2634 -0.7889 -179.966 177.9061 -1.271 74.1501 -165.4213 -45.5383 -105.4574 14.9712 134.8542 44.5863 -137.8994 -135.8147 41.6996 178.7153 0.2497 1.136 -177.3297 -179.1265 1.8072 -1.5062 179.4276 -0.1335 -179.4508 178.3217 -0.9956 0.8745 -179.1451 179.9397 -0.08 -0.5394 179.9947 178.7748 -0.6911 0.1738 179.6398 -179.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 295 A 280 A 280 473 295 52 52 878.2411583521 29 29 29 1.00e+00 60 F 0.000000 1.353211 0.000000 3.184760 3.186029 0.000000 2.495752 1.441044 2.545717 0.000000 3.394702 2.143853 3.474605 1.091049 0.000000 1.440597 2.498617 2.544779 3.074176 4.117398 0.000000 2.144369 3.398134 3.472797 4.117356 5.127441 1.090819 0.000000 3.119949 2.521692 1.466468 1.351779 2.075480 3.084846 4.138711 0.000000 4.178023 3.445829 2.168828 2.070713 2.299819 4.123148 5.146639 1.090081 0.000000 2.520785 3.123172 1.462393 3.087526 4.142782 1.352769 2.076499 2.503461 3.399199 0.000000 3.449602 4.185981 2.158810 4.129929 5.156370 2.076694 2.308318 3.399228 4.140591 1.090711 0.000000 1.090445 2.090890 4.232984 3.444214 4.215334 2.152059 2.389954 4.195099 5.243742 3.421920 4.219100 0.000000 2.092377 1.090135 4.233596 2.153399 2.390676 3.447072 4.219421 3.423515 4.216208 4.197545 5.251314 2.354548 0.000000 4.484530 4.476709 1.366755 3.705788 4.493110 3.727848 4.522641 2.453150 2.664818 2.474736 2.685968 5.496071 5.483646 0.000000 5.548829 5.213308 2.498432 4.136635 4.621564 5.031597 5.919089 2.868447 2.514509 3.856753 4.151308 6.596680 6.100475 1.506495 0.000000 5.966294 5.549425 2.941325 4.323734 4.658366 5.443263 6.318905 3.042136 2.377854 4.260900 4.507951 7.048918 6.427870 2.178569 1.101267 0.000000 6.446983 6.188291 3.391361 5.177332 5.666221 5.849670 6.667910 3.932168 3.596359 4.630454 4.764774 7.461318 7.068381 2.157950 1.094117 1.769430 0.000000 5.404163 4.855738 2.743654 3.735228 4.074047 5.169285 6.155392 2.676171 2.274196 4.184504 4.711459 6.426196 5.611553 2.162724 1.096886 1.763735 1.767166 0.000000 5.249253 5.549367 2.496439 5.011547 5.887131 4.213187 4.729260 3.834932 4.122604 2.944278 2.630919 6.143637 6.585235 1.476926 2.537451 3.191550 2.596562 3.358266 0.000000 5.096933 5.660203 3.089206 5.466606 6.453529 4.011851 4.317626 4.515352 5.057196 3.015889 2.606515 5.811478 6.655748 2.518536 3.728294 4.510869 3.751386 4.338509 1.402689 0.000000 6.549371 6.818459 3.662089 6.148274 6.937752 5.444351 5.874529 4.874555 4.926220 4.133320 3.623008 7.459937 7.866849 2.499145 3.003409 3.367119 2.704201 4.016095 1.403341 2.400442 0.000000 6.263376 6.953597 4.440834 6.834565 7.833310 5.094711 5.170474 5.884640 6.394949 4.201193 3.561618 6.868247 7.938863 3.793753 4.871431 5.600666 4.678581 5.561464 2.431932 1.389357 2.772721 0.000000 4.303618 4.931260 2.885017 4.950151 5.975027 3.361641 3.697761 4.216923 4.936616 2.637751 2.523713 4.932626 5.865334 2.730286 4.016892 4.876877 4.216549 4.390224 2.152922 1.088218 3.388273 2.148342 0.000000 7.491375 7.923878 4.855857 7.390157 8.235961 6.282756 6.524064 6.163679 6.291180 5.061236 4.357688 8.307956 8.977596 3.781169 4.343334 4.728632 3.892765 5.315834 2.433059 2.774810 1.388680 2.401404 3.862676 0.000000 6.976104 7.078684 3.900637 6.215948 6.876719 5.949019 6.469978 4.878686 4.694941 4.598199 4.190400 7.957704 8.112375 2.702744 2.739074 2.780223 2.414362 3.820367 2.156712 3.390800 1.088912 3.861595 4.292678 2.144796 0.000000 7.374230 7.989409 5.178481 7.693436 8.636151 6.140138 6.223481 6.597851 6.928858 5.095687 4.338121 8.054290 9.016213 4.294732 5.129310 5.698397 4.745878 5.980257 2.818101 2.412231 2.410841 1.391015 3.395620 1.391348 3.393178 0.000000 6.478570 7.295880 5.135265 7.372133 8.406844 5.359579 5.284844 6.560969 7.180915 4.699435 4.093400 6.930267 8.221770 4.663946 5.799274 6.586186 5.632398 6.389765 3.412718 2.146988 3.861330 1.088748 2.467146 3.390811 4.950205 2.153343 0.000000 8.491662 8.887912 5.765768 8.273257 9.067299 7.267600 7.492209 7.002343 7.013960 6.022366 5.287294 9.328480 9.948583 4.645624 4.996052 5.223294 4.442395 6.008455 3.414069 3.863506 2.147152 3.390936 4.951357 1.088720 2.462545 2.153825 4.294470 0.000000 8.305660 8.990859 6.246262 8.751945 9.708296 7.046335 7.021033 7.675506 8.014808 6.073942 5.259272 8.921427 10.009296 5.383058 6.183723 6.732908 5.733612 7.033862 3.906450 3.399589 3.398307 2.156167 4.294611 2.156268 4.291459 1.088350 2.486003 2.486316 0.000000 C15H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,1,2,26,6,4,22,24,10,8,20,21,14,3,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:29C3C3C3C3HC3HC3HC3HHHC3CHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3473820 0.3630593 0.2996336 1 -580.319947846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 canonical form, NReq=786818407. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.32D-14 1.11D-09 XBig12= 3.89D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.32D-14 1.11D-09 XBig12= 5.36D+01 1.49D+00. 87 vectors produced by pass 2 Test12= 1.32D-14 1.11D-09 XBig12= 9.08D-01 9.67D-02. 87 vectors produced by pass 3 Test12= 1.32D-14 1.11D-09 XBig12= 4.29D-03 6.11D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.11D-09 XBig12= 1.07D-05 2.74D-04. 87 vectors produced by pass 5 Test12= 1.32D-14 1.11D-09 XBig12= 1.67D-08 1.06D-05. 16 vectors produced by pass 6 Test12= 1.32D-14 1.11D-09 XBig12= 1.96D-11 3.50D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 1.11D-09 XBig12= 2.13D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.78D-15 Solved reduced A of dimension 541 with 90 vectors. Isotropic polarizability for W= 0.000000 175.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3338.600S 2022-02-10T04:45:18.000 -10.31804 -10.31769 -10.31611 -10.31548 -10.31537 -10.31459 -10.31446 -10.31175 -10.30897 -10.30781 -10.30727 -10.30655 -10.30646 -10.30589 -10.30296 -0.88167 -0.86181 -0.82248 -0.78914 -0.77192 -0.75878 -0.73797 -0.68965 -0.65869 -0.63175 -0.61599 -0.58235 -0.54699 -0.53787 -0.52800 -0.50268 -0.47765 -0.46560 -0.46188 -0.45347 -0.43925 -0.43223 -0.42110 -0.41975 -0.40095 -0.39023 -0.38332 -0.38242 -0.36464 -0.35681 -0.34975 -0.34004 -0.30585 -0.29398 -0.26868 -0.26607 -0.19788 -0.05093 -0.03582 0.00324 0.02169 0.06401 0.07624 0.08757 0.09747 0.10262 0.11740 0.11791 0.13102 0.13976 0.13988 0.15331 0.15634 0.16497 0.16691 0.17451 0.17875 0.20022 0.23685 0.24741 0.27251 0.29325 0.30637 0.31978 0.32575 0.33717 0.33799 0.34909 0.35807 0.36559 0.37237 0.39005 0.40871 0.40993 0.42831 0.43596 0.44201 0.44693 0.45020 0.46423 0.47032 0.48881 0.49129 0.49696 0.50096 0.50925 0.51596 0.52131 0.53945 0.54982 0.55369 0.55694 0.57807 0.58074 0.59441 0.60238 0.61406 0.62207 0.63985 0.64871 0.65078 0.65986 0.66526 0.66850 0.66975 0.67773 0.68155 0.68306 0.68704 0.69245 0.69926 0.70843 0.71321 0.72042 0.72428 0.72861 0.73900 0.75078 0.76287 0.76819 0.77624 0.78671 0.79343 0.80831 0.81623 0.82208 0.84588 0.84927 0.86108 0.87531 0.89397 0.89938 0.94637 0.96688 0.97192 1.00209 1.01107 1.06581 1.10601 1.12192 1.12768 1.16929 1.18595 1.21275 1.21735 1.24784 1.25159 1.25990 1.26773 1.29047 1.29549 1.29939 1.31133 1.33024 1.35283 1.36039 1.39796 1.43782 1.48441 1.50079 1.50914 1.57050 1.57553 1.59697 1.63675 1.65106 1.67041 1.68132 1.68655 1.69046 1.71925 1.72366 1.72639 1.73007 1.73667 1.74509 1.75724 1.76822 1.77057 1.78541 1.79115 1.79522 1.80414 1.82133 1.83270 1.84664 1.85429 1.86272 1.86598 1.87915 1.89073 1.91408 1.92426 1.93940 1.95581 1.96432 1.96735 1.98774 1.99060 2.00286 2.00408 2.02793 2.03394 2.05812 2.05954 2.07192 2.09254 2.10622 2.11309 2.12557 2.14135 2.14639 2.15674 2.16093 2.16713 2.19283 2.26857 2.28350 2.29351 2.30795 2.31014 2.31622 2.34947 2.35109 2.35922 2.37381 2.38344 2.40823 2.44200 2.44898 2.46909 2.50231 2.50919 2.54256 2.55254 2.58517 2.58847 2.63058 2.63822 2.65371 2.71443 2.73572 2.73866 2.75248 2.75583 2.77029 2.78432 2.80983 2.85578 2.86321 2.87869 2.88351 2.90793 2.94105 2.95345 2.99125 3.01470 3.03029 3.10372 3.13065 3.23945 3.30710 3.37782 3.47614 3.62950 1-A. Mulliken charges: 1 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 C C C C H C H C H C H H H C C H H H C C C C H C H C H H H 0.011672 0.005592 0.051427 0.002409 -0.001310 -0.006129 -0.002532 -0.031727 -0.001099 -0.017562 0.024552 -0.000842 -0.001794 -0.147005 0.080938 0.031210 0.023436 0.029923 -0.015092 -0.009002 -0.007311 0.013290 -0.004075 0.015565 -0.021507 0.012910 -0.011940 -0.012816 -0.011181 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 10 14 15 19 20 21 22 24 26 C C C C C C C C C C C C C C C 0.010830 0.003798 0.051427 0.001099 -0.008660 -0.032826 0.006991 -0.147005 0.165508 -0.015092 -0.013077 -0.028818 0.001350 0.002748 0.001728 0.00000 270.496 -10.558 169.019 11.668 -6.558 86.702 385.579 -29.327 274.230 24.071 -15.461 137.432 -5.7687 -2.3203 -0.0006 0.0001 0.0004 20.7627 43.3652 66.1185 84.6252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3625 65.9572 84.6184 107.6362 142.6966 186.0721 235.4135 278.2407 304.5082 337.0286 347.4711 421.2601 425.4280 444.4200 493.6190 511.0196 563.2073 605.8603 619.1756 629.8020 676.1167 730.4455 758.3699 795.8324 804.0698 829.3591 859.6299 874.9154 890.9929 900.8506 953.9919 964.7449 1012.9550 1014.8416 1020.2414 1020.8454 1026.4196 1029.2531 1036.5572 1037.3175 1061.3810 1070.3375 1096.8293 1117.0223 1172.1295 1197.7615 1227.9300 1242.9008 1262.7491 1303.1178 1326.9347 1357.2237 1386.5508 1394.1313 1417.6665 1438.9957 1467.7631 1476.0395 1489.0923 1499.2519 1541.0316 1628.0455 1658.5863 1670.6270 1688.9369 1690.4787 1731.6881 3044.2235 3123.0843 3173.3162 3183.0067 3185.7565 3195.1528 3203.7628 3207.2640 3208.2501 3214.8704 3215.8170 3224.1251 3230.7296 3238.5001 3.3501 3.9480 4.0233 3.5727 1.2079 3.5940 2.9733 4.3398 4.1882 3.1625 3.0911 3.3721 3.4186 5.9090 3.7737 2.7427 3.5338 2.4759 3.0866 4.9826 5.0793 1.5468 1.7824 2.1709 1.4433 2.2188 2.7713 1.2751 2.3728 4.6856 1.4093 2.6846 3.0454 1.6974 1.3401 1.4150 1.9970 1.5092 1.3248 1.3339 2.2592 1.8264 2.2075 1.5876 1.0713 1.1082 1.5908 1.1084 1.0643 1.8369 1.4820 1.7627 4.2709 1.3265 1.6857 1.4652 1.1023 1.1367 2.2517 2.2773 2.6201 8.2152 6.5026 7.6428 7.0132 7.1246 5.7220 1.0457 1.0946 1.1015 1.0837 1.0856 1.0869 1.0932 1.0937 1.0856 1.0886 1.0967 1.0933 1.0960 1.1005 0.0037 0.0101 0.0170 0.0244 0.0145 0.0733 0.0971 0.1980 0.2288 0.2116 0.2199 0.3526 0.3645 0.6876 0.5418 0.4220 0.6604 0.5355 0.6972 1.1644 1.3680 0.4862 0.6040 0.8101 0.5498 0.8992 1.2066 0.5751 1.1099 2.2404 0.7557 1.4722 1.8411 1.0300 0.8219 0.8688 1.2396 0.9420 0.8386 0.8456 1.4995 1.2328 1.5647 1.1671 0.8672 0.9367 1.4132 1.0088 0.9999 1.8378 1.5374 1.9131 4.8377 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