Gaussian 16 GINC-EXP-7-08 SEFOFDAU Sandwich 1 ES64L-G16RevC.01 6-Dec-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 30 30 146 (6D, 7F) 6-31G(d) 57 57 C1[X(C8H13)] C1[X(C8H13)] RB3LYP 6-31G(d) FOpt # opt freq b3lyp/6-31g(d) 96.0856 1 1 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0576,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4679,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4301,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0862,-.6003;.4695,2.5344,.248;-.361,-1.0258,1.3664; g16 Output=proton_transfer_irc_rmin.log mem=200GB nprocshared=50 # opt freq b3lyp/6-31g(d) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3 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 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Sandwich 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 3 3 5 5 6 6 7 7 7 10 10 10 13 13 13 14 2 3 14 19 4 5 16 6 21 7 15 8 9 10 11 12 13 14 17 20 18 1.0931 1.5526 1.5498 1.0929 1.0903 1.5151 1.0933 1.3842 1.0906 1.4999 1.089 1.0953 1.0928 1.5676 1.0956 1.093 1.5405 1.5066 1.0953 1.0986 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 1 1 1 4 4 5 3 3 6 5 5 7 6 6 6 8 8 9 7 7 7 11 11 12 10 10 10 14 14 17 1 1 13 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 14 19 14 19 19 4 5 16 5 16 16 6 21 21 7 15 15 8 9 10 9 10 10 11 12 13 12 13 13 14 17 20 17 20 20 13 18 18 111.1059 110.7522 109.6122 95.7726 116.1968 112.7688 115.822 90.2014 112.4965 114.7072 109.7978 112.7184 127.7645 115.0576 116.7692 120.2785 119.8083 119.739 109.8662 110.9227 108.0424 108.2516 109.4776 110.2723 109.2502 109.8335 109.0096 107.2654 109.6102 111.8313 107.3707 112.307 110.1829 111.2346 108.4054 107.2927 129.4203 109.5462 111.7528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 14 14 14 19 19 19 2 2 3 3 19 19 1 1 4 4 16 16 3 3 21 21 5 5 5 15 15 15 6 6 6 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 17 17 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 4 5 16 4 5 16 4 5 16 13 18 13 18 13 18 6 21 6 21 6 21 7 15 7 15 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 17 20 14 17 20 14 17 20 1 18 1 18 1 18 31.8317 -85.9465 159.2524 146.7144 28.9363 -85.8648 -94.3876 147.8343 33.0332 -15.4005 -158.6177 -130.5729 86.2099 107.8507 -35.3665 -93.2373 79.1224 148.0061 -39.6342 21.3629 -166.2774 157.5452 -17.6459 -14.7021 170.1069 38.071 157.7182 -81.3071 -146.7346 -27.0874 93.8873 -79.1009 163.5018 40.6554 161.2754 43.8782 -78.9682 42.2778 -75.1195 162.0341 -46.3807 76.2033 -164.2502 73.1525 -164.2635 -44.717 -168.0218 -45.4379 74.1086 160.5087 -56.9031 37.2631 179.8513 -80.473 62.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 146 A 146 A 276 146 387.5573064353 21 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00548 0.00810 0.01230 0.01438 0.01528 0.01941 0.02357 0.03295 0.03922 0.04540 0.04864 0.05107 0.05390 0.05520 0.05719 0.06021 0.06747 0.07455 0.07624 0.07725 0.08021 0.08700 0.08737 0.08935 0.09346 0.12020 0.13588 0.14178 0.15112 0.15855 0.15987 0.18966 0.20913 0.22005 0.23723 0.26411 0.27438 0.28394 0.29873 0.31430 0.32637 0.33835 0.34176 0.34189 0.34207 0.34341 0.34429 0.34465 0.34472 0.34485 0.34506 0.34764 0.34801 0.34979 0.37606 0.46630 -1.55123315e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.06558 2.93421 2.92878 2.06535 2.06034 2.86303 2.06610 2.61577 2.06088 2.83441 2.05789 2.06977 2.06516 2.96246 2.07044 2.06540 2.91108 2.84709 2.06985 2.07605 2.06615 1.93898 1.93284 1.91311 1.67179 2.02804 1.96824 2.02142 1.57425 1.96370 2.00187 1.91620 1.96747 2.22997 2.00814 2.03792 2.09898 2.09121 2.09000 1.91736 1.93604 1.88589 1.88940 1.91057 1.92463 1.90689 1.91702 1.90244 1.87211 1.91308 1.95180 1.87402 1.96006 1.92312 1.94130 1.89210 1.87262 2.25861 1.91185 1.95069 0.55491 -1.50049 2.77883 2.55988 0.50448 -1.49938 -1.64791 2.57987 0.57601 -0.26831 -2.76791 -2.27832 1.50527 1.88277 -0.61682 -1.62658 1.38147 2.58404 -0.69109 0.37387 -2.90126 2.75007 -0.30820 -0.25602 2.96889 0.66422 2.75247 -1.41912 -2.56063 -0.47239 1.63921 -1.38110 2.85305 0.70905 2.81444 0.76541 -1.37858 0.73757 -1.31146 2.82773 -0.80900 1.33035 -2.86635 1.27732 -2.86652 -0.78003 -2.93200 -0.79265 1.29383 2.80137 -0.99329 0.65045 3.13898 -1.40442 1.08411 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -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 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00004 -0.00001 0.00003 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00001 -0.00004 0.00009 0.00005 0.00009 0.00011 0.00007 0.00010 0.00007 0.00003 0.00007 -0.00005 -0.00005 -0.00007 -0.00007 -0.00004 -0.00005 -0.00009 -0.00004 -0.00012 -0.00007 -0.00015 -0.00010 -0.00004 0.00006 -0.00009 0.00001 0.00004 0.00004 0.00001 -0.00006 -0.00006 -0.00009 0.00007 0.00008 0.00007 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 -0.00008 -0.00005 -0.00005 -0.00009 -0.00006 -0.00007 -0.00008 -0.00006 -0.00006 0.00002 0.00004 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00007 0.00011 0.00006 0.00009 0.00012 0.00007 0.00005 0.00009 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00009 0.00007 0.00014 0.00005 0.00012 -0.00002 -0.00001 -0.00009 -0.00008 -0.00006 -0.00004 -0.00008 -0.00006 -0.00005 -0.00008 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00008 -0.00009 -0.00009 -0.00010 -0.00006 -0.00007 0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00008 -0.00005 -0.00003 0.00005 -0.00000 -0.00007 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00016 0.00016 0.00015 0.00019 0.00019 0.00017 0.00013 0.00012 0.00011 -0.00008 -0.00007 -0.00010 -0.00009 -0.00005 -0.00004 -0.00007 0.00004 -0.00005 0.00007 -0.00009 0.00002 -0.00006 0.00005 -0.00017 -0.00007 -0.00002 -0.00000 -0.00007 -0.00013 -0.00011 -0.00017 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00008 -0.00004 -0.00006 -0.00011 -0.00007 -0.00009 -0.00007 -0.00003 -0.00005 -0.00006 -0.00004 -0.00010 -0.00008 -0.00007 -0.00005 2.06558 2.93415 2.92877 2.06534 2.06034 2.86304 2.06609 2.61578 2.06087 2.83443 2.05789 2.06977 2.06516 2.96239 2.07043 2.06540 2.91110 2.84710 2.06986 2.07604 2.06615 1.93901 1.93288 1.91312 1.67172 2.02803 1.96822 2.02139 1.57427 1.96367 2.00188 1.91623 1.96747 2.22995 2.00815 2.03795 2.09905 2.09116 2.08997 1.91741 1.93603 1.88582 1.88939 1.91061 1.92462 1.90686 1.91700 1.90244 1.87213 1.91310 1.95182 1.87405 1.96007 1.92310 1.94131 1.89207 1.87261 2.25856 1.91190 1.95068 0.55507 -1.50034 2.77898 2.56007 0.50467 -1.49920 -1.64779 2.57999 0.57612 -0.26840 -2.76799 -2.27842 1.50518 1.88273 -0.61686 -1.62665 1.38151 2.58399 -0.69102 0.37377 -2.90124 2.75001 -0.30815 -0.25620 2.96882 0.66420 2.75247 -1.41919 -2.56076 -0.47250 1.63904 -1.38107 2.85308 0.70908 2.81443 0.76540 -1.37860 0.73755 -1.31148 2.82770 -0.80908 1.33031 -2.86641 1.27721 -2.86659 -0.78012 -2.93207 -0.79268 1.29378 2.80132 -0.99333 0.65036 3.13889 -1.40448 1.08405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000378 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104770e-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 1 1 1 1 3 3 3 5 5 6 6 7 7 7 10 10 10 13 13 13 14 2 3 14 19 4 5 16 6 21 7 15 8 9 10 11 12 13 14 17 20 18 1.0931 1.5527 1.5498 1.0929 1.0903 1.515 1.0933 1.3842 1.0906 1.4999 1.089 1.0953 1.0928 1.5677 1.0956 1.093 1.5405 1.5066 1.0953 1.0986 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 1 4 4 5 3 3 6 5 5 7 6 6 6 8 8 9 7 7 7 11 11 12 10 10 10 14 14 17 1 1 13 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 14 19 14 19 19 4 5 16 5 16 16 6 21 21 7 15 15 8 9 10 9 10 10 11 12 13 12 13 13 14 17 20 17 20 20 13 18 18 111.0954 110.7434 109.6132 95.7868 116.1981 112.7719 115.8189 90.198 112.5119 114.6987 109.7904 112.7275 127.768 115.0578 116.7643 120.2625 119.8175 119.7484 109.8567 110.9267 108.0535 108.2548 109.4673 110.2734 109.2565 109.837 109.0016 107.2638 109.6117 111.83 107.3732 112.3031 110.1864 111.2285 108.4094 107.2931 129.4087 109.5409 111.7663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 14 14 14 19 19 19 2 2 3 3 19 19 1 1 4 4 16 16 3 3 21 21 5 5 5 15 15 15 6 6 6 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 17 17 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 4 5 16 4 5 16 4 5 16 13 18 13 18 13 18 6 21 6 21 6 21 7 15 7 15 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 17 20 14 17 20 14 17 20 1 18 1 18 1 31.7938 -85.972 159.2155 146.6704 28.9046 -85.9079 -94.4185 147.8156 33.0031 -15.3733 -158.5896 -130.5382 86.2455 107.8749 -35.3414 -93.1963 79.1525 148.0547 -39.5966 21.4211 -166.2302 157.5674 -17.6587 -14.6691 170.1048 38.0572 157.7047 -81.3096 -146.7135 -27.0659 93.9197 -79.1314 163.4675 40.6257 161.2558 43.8547 -78.9871 42.2599 -75.1412 162.017 -46.352 76.2235 -164.2296 73.1849 -164.2395 -44.6927 -167.9913 -45.4157 74.1311 160.5068 -56.9114 37.2682 179.85 -80.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 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3.8810817 1.8388299 1.3935850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 0.000009560 0.000025331 -0.000015483 0.000006052 -0.000006300 0.000000484 -0.000000317 -0.000007080 0.000004072 0.000000005 -0.000000556 0.000000430 0.000003367 0.000012430 0.000005988 0.000005266 0.000014420 -0.000011778 -0.000026855 -0.000035755 -0.000001310 -0.000010480 0.000005568 0.000001420 -0.000000594 0.000001504 0.000000504 0.000022749 0.000018976 0.000013722 0.000004854 0.000006305 -0.000001100 -0.000000547 0.000000269 -0.000000250 -0.000009161 -0.000022417 0.000006114 0.000018006 0.000015183 -0.000007259 -0.000001020 0.000001535 -0.000003067 -0.000011884 -0.000014054 0.000001667 0.000001464 -0.000004605 -0.000001851 -0.000013077 -0.000010831 0.000001427 -0.000000384 0.000002184 -0.000000203 0.000000807 -0.000000215 -0.000000648 0.000002189 -0.000001891 0.000007123 0.000035755 0.000010495 7 -312.368570587 PT1356.700S Tue Dec 6 12:20:36 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H C H C C C H H C H H C C H H H H H H H -0.295675 0.209058 -0.303314 0.221697 -0.074229 -0.061451 -0.327822 0.204419 0.218061 -0.290336 0.188115 0.210876 -0.286982 -0.143440 0.233531 0.205194 0.188805 0.229955 0.221141 0.223437 0.228960 1.00000 -10.43677 -10.43233 -10.42683 -10.37813 -10.37368 -10.36795 -10.36643 -10.36002 -1.07773 -0.98192 -0.94910 -0.87921 -0.84673 -0.77135 -0.76251 -0.74721 -0.66742 -0.66421 -0.65011 -0.60873 -0.60352 -0.58888 -0.57786 -0.55681 -0.54188 -0.52298 -0.52011 -0.50965 -0.49933 -0.47656 -0.21902 -0.18139 -0.08688 -0.07507 -0.05817 -0.04107 -0.02692 -0.01315 -0.00749 -0.00198 0.00090 0.00719 0.01944 0.03771 0.04492 0.04996 0.05455 0.06916 0.08285 0.10088 0.11742 0.14849 0.18922 0.30776 0.31004 0.32328 0.33169 0.37033 0.38696 0.39833 0.41663 0.42944 0.43544 0.45883 0.46998 0.47869 0.50422 0.51877 0.52995 0.58985 0.60991 0.61984 0.63854 0.64746 0.66658 0.67855 0.69881 0.70708 0.70823 0.72071 0.73639 0.74672 0.75783 0.76984 0.77771 0.78582 0.80876 0.82097 0.93590 0.98047 1.03561 1.06562 1.10305 1.10939 1.18073 1.25133 1.26309 1.36050 1.38058 1.44174 1.48234 1.53314 1.55519 1.57503 1.59500 1.64352 1.69502 1.70290 1.73538 1.77700 1.77906 1.80644 1.81561 1.85799 1.87419 1.88679 1.89058 1.91505 1.96788 2.00320 2.06041 2.08112 2.10197 2.15058 2.16845 2.20513 2.23194 2.26176 2.29213 2.30888 2.33226 2.37813 2.42267 2.50836 2.57252 2.60132 2.60703 2.70430 3.93607 4.02123 4.06708 4.17136 4.20188 4.34125 4.40836 4.48764 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 C H C H C C C H H C H H C C H H H H H H H -0.295671 0.209065 -0.303337 0.221697 -0.074163 -0.061499 -0.327845 0.204408 0.218053 -0.290308 0.188128 0.210863 -0.286973 -0.143524 0.233553 0.205222 0.188786 0.229990 0.221149 0.223433 0.228974 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4684 -0.3159 -0.4031 0.6941 -34.1805 -40.8013 -42.2770 -0.3928 -0.2503 0.3400 4.9058 -1.7150 -3.1907 -0.3928 -0.2503 0.3400 -2.8852 3.4243 -0.2438 1.9714 -1.3192 1.2696 -1.6071 -1.5959 -2.9487 1.4544 -663.0328 -331.3031 -107.1015 0.7610 -0.8871 -3.0613 2.8726 -0.1025 1.1817 -162.8668 -132.1548 -69.9223 -0.8637 -0.5574 -0.5717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -312.3685706 4.254E-9 7.798E-6 3.537069,-1.2668386,-2.2702303,0.8059667,-0.1866343,0.3777079 C01 [X(C8H13)] -0.1555757 -0.1332332 -0.1805762 -0.000007818 -0.000008490 0.000015556 -0.000002407 0.000002457 0.000000047 0.000007986 0.000014512 -0.000013088 -0.000002809 0.000006632 0.000002553 -0.000005175 0.000007844 0.000011245 -0.000000789 0.000005729 0.000005678 0.000017814 0.000019134 0.000004686 0.000004483 -0.000004377 0.000000463 0.000000372 -0.000001597 0.000001425 0.000002633 -0.000012907 -0.000009458 0.000000262 -0.000007373 0.000002060 0.000001705 -0.000006128 0.000001502 -0.000002700 -0.000011589 0.000005408 -0.000013935 -0.000013721 -0.000026724 -0.000003758 0.000003587 0.000002481 -0.000000005 0.000007059 0.000002219 -0.000000731 0.000001463 0.000002513 0.000004325 0.000007019 -0.000002327 0.000002741 0.000001964 -0.000001838 0.000000682 -0.000003523 -0.000001005 -0.000002877 -0.000007694 -0.000003395 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9925,.5185,.0658;-2.1984,.7937,1.1034;-2.0002,-1.0236,-.1155;-2.6789,-1.5749,.5359;-.5424,-1.0842,.2926;.5701,-1.0574,-.5306;1.9012,-.628,.0114;2.0268,-1.0057,1.0317;2.7169,-1.0197,-.6015;1.9371,.9391,.0263;2.1478,1.3054,-.9846;2.7479,1.2854,.6722;.5674,1.4678,.4927;-.49,.7071,-.2643;.4634,-1.2738,-1.5925;-2.1607,-1.3221,-1.155;.4298,1.3678,1.5748;-.3624,.8031,-1.3459;-2.6466,1.086,-.601;.4694,2.5344,.2483;-.3605,-1.0257,1.3662; Gaussian 16 GINC-EXP-7-08 SEFOFDAU Sandwich 1 ES64L-G16RevC.01 57 C1[X(C8H13)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9925,.5185,.0658;-2.1984,.7937,1.1034;-2.0002,-1.0236,-.1155;-2.6789,-1.5749,.5359;-.5424,-1.0842,.2926;.5701,-1.0574,-.5306;1.9012,-.628,.0114;2.0268,-1.0057,1.0317;2.7169,-1.0197,-.6015;1.9371,.9391,.0263;2.1478,1.3054,-.9846;2.7479,1.2854,.6722;.5674,1.4678,.4927;-.49,.7071,-.2643;.4634,-1.2738,-1.5925;-2.1607,-1.3221,-1.155;.4298,1.3678,1.5748;-.3624,.8031,-1.3459;-2.6466,1.086,-.601;.4694,2.5344,.2483;-.3605,-1.0257,1.3662; Sandwich 1 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 R21 1 1 1 1 3 3 3 5 5 6 6 7 7 7 10 10 10 13 13 13 14 2 3 14 19 4 5 16 6 21 7 15 8 9 10 11 12 13 14 17 20 18 1.0931 1.5527 1.5498 1.0929 1.0903 1.515 1.0933 1.3842 1.0906 1.4999 1.089 1.0953 1.0928 1.5677 1.0956 1.093 1.5405 1.5066 1.0953 1.0986 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 14 1 1 1 4 4 5 3 3 6 5 5 7 6 6 6 8 8 9 7 7 7 11 11 12 10 10 10 14 14 17 1 1 13 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 14 19 14 19 19 4 5 16 5 16 16 6 21 21 7 15 15 8 9 10 9 10 10 11 12 13 12 13 13 14 17 20 17 20 20 13 18 18 111.0954 110.7434 109.6132 95.7868 116.1981 112.7719 115.8189 90.198 112.5119 114.6987 109.7904 112.7275 127.768 115.0578 116.7643 120.2625 119.8175 119.7484 109.8567 110.9267 108.0535 108.2548 109.4673 110.2734 109.2565 109.837 109.0016 107.2638 109.6117 111.83 107.3732 112.3031 110.1864 111.2285 108.4094 107.2931 129.4087 109.5409 111.7663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 14 14 14 19 19 19 2 2 3 3 19 19 1 1 4 4 16 16 3 3 21 21 5 5 5 15 15 15 6 6 6 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 17 17 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 4 5 16 4 5 16 4 5 16 13 18 13 18 13 18 6 21 6 21 6 21 7 15 7 15 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 17 20 14 17 20 14 17 20 1 18 1 18 1 18 31.7938 -85.972 159.2155 146.6704 28.9046 -85.9079 -94.4185 147.8156 33.0031 -15.3733 -158.5896 -130.5382 86.2455 107.8749 -35.3414 -93.1963 79.1525 148.0547 -39.5966 21.4211 -166.2302 157.5674 -17.6587 -14.6691 170.1048 38.0572 157.7047 -81.3096 -146.7135 -27.0659 93.9197 -79.1314 163.4675 40.6257 161.2558 43.8547 -78.9871 42.2599 -75.1412 162.017 -46.352 76.2235 -164.2296 73.1849 -164.2395 -44.6927 -167.9913 -45.4157 74.1311 160.5068 -56.9114 37.2682 179.85 -80.4672 62.1146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00315 0.00574 0.00738 0.01106 0.01603 0.01946 0.02177 0.02747 0.02854 0.03945 0.04128 0.04424 0.04467 0.04630 0.04966 0.05207 0.05809 0.05846 0.06271 0.06473 0.07027 0.07184 0.07493 0.08186 0.08506 0.09311 0.10144 0.11488 0.11790 0.12964 0.13132 0.16172 0.16332 0.18767 0.21560 0.22330 0.23411 0.25144 0.26333 0.27084 0.30252 0.32178 0.33394 0.33818 0.34006 0.34313 0.34368 0.34522 0.34641 0.34847 0.34970 0.35030 0.35471 0.35523 0.35940 0.40332 0.49385 Angle between quadratic step and forces= 59.53 degrees. 1 2 0.00009670 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.06558 2.93421 2.92878 2.06535 2.06034 2.86303 2.06610 2.61577 2.06088 2.83441 2.05789 2.06977 2.06516 2.96246 2.07044 2.06540 2.91108 2.84709 2.06985 2.07605 2.06615 1.93898 1.93284 1.91311 1.67179 2.02804 1.96824 2.02142 1.57425 1.96370 2.00187 1.91620 1.96747 2.22997 2.00814 2.03792 2.09898 2.09121 2.09000 1.91736 1.93604 1.88589 1.88940 1.91057 1.92463 1.90689 1.91702 1.90244 1.87211 1.91308 1.95180 1.87402 1.96006 1.92312 1.94130 1.89210 1.87262 2.25861 1.91185 1.95069 0.55491 -1.50049 2.77883 2.55988 0.50448 -1.49938 -1.64791 2.57987 0.57601 -0.26831 -2.76791 -2.27832 1.50527 1.88277 -0.61682 -1.62658 1.38147 2.58404 -0.69109 0.37387 -2.90126 2.75007 -0.30820 -0.25602 2.96889 0.66422 2.75247 -1.41912 -2.56063 -0.47239 1.63921 -1.38110 2.85305 0.70905 2.81444 0.76541 -1.37858 0.73757 -1.31146 2.82773 -0.80900 1.33035 -2.86635 1.27732 -2.86652 -0.78003 -2.93200 -0.79265 1.29383 2.80137 -0.99329 0.65045 3.13898 -1.40442 1.08411 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00009 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00001 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00002 0.00009 -0.00006 -0.00004 0.00005 -0.00002 -0.00008 -0.00003 0.00007 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00006 -0.00000 0.00013 0.00013 0.00012 0.00017 0.00016 0.00015 0.00010 0.00009 0.00008 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00005 -0.00007 -0.00000 -0.00008 -0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00008 -0.00013 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00012 -0.00008 -0.00009 -0.00015 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00003 -0.00001 -0.00008 -0.00005 -0.00005 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00009 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00001 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00002 0.00009 -0.00006 -0.00004 0.00005 -0.00002 -0.00008 -0.00003 0.00007 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00006 -0.00000 0.00013 0.00013 0.00012 0.00017 0.00016 0.00015 0.00010 0.00009 0.00008 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00005 -0.00007 -0.00000 -0.00008 -0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00008 -0.00013 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00012 -0.00008 -0.00009 -0.00015 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00003 -0.00001 -0.00008 -0.00005 -0.00005 -0.00003 2.06558 2.93415 2.92878 2.06535 2.06034 2.86304 2.06608 2.61577 2.06087 2.83445 2.05788 2.06977 2.06516 2.96237 2.07043 2.06540 2.91110 2.84710 2.06986 2.07604 2.06615 1.93903 1.93288 1.91312 1.67174 2.02803 1.96821 2.02138 1.57427 1.96367 2.00188 1.91624 1.96747 2.22996 2.00814 2.03794 2.09907 2.09115 2.08997 1.91741 1.93602 1.88581 1.88938 1.91063 1.92464 1.90686 1.91701 1.90244 1.87213 1.91309 1.95182 1.87403 1.96008 1.92310 1.94132 1.89207 1.87261 2.25855 1.91191 1.95069 0.55504 -1.50037 2.77895 2.56005 0.50464 -1.49922 -1.64782 2.57996 0.57609 -0.26833 -2.76793 -2.27837 1.50521 1.88278 -0.61682 -1.62661 1.38145 2.58404 -0.69108 0.37382 -2.90131 2.75000 -0.30820 -0.25610 2.96888 0.66423 2.75246 -1.41918 -2.56070 -0.47246 1.63908 -1.38106 2.85309 0.70909 2.81444 0.76540 -1.37860 0.73755 -1.31148 2.82770 -0.80912 1.33027 -2.86644 1.27716 -2.86663 -0.78016 -2.93212 -0.79273 1.29375 2.80134 -0.99330 0.65038 3.13892 -1.40447 1.08407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000334 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.102620e-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 1 1 1 1 3 3 3 5 5 6 6 7 7 7 10 10 10 13 13 13 14 2 3 14 19 4 5 16 6 21 7 15 8 9 10 11 12 13 14 17 20 18 1.0931 1.5527 1.5498 1.0929 1.0903 1.515 1.0933 1.3842 1.0906 1.4999 1.089 1.0953 1.0928 1.5677 1.0956 1.093 1.5405 1.5066 1.0953 1.0986 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 1 4 4 5 3 3 6 5 5 7 6 6 6 8 8 9 7 7 7 11 11 12 10 10 10 14 14 17 1 1 13 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 14 19 14 19 19 4 5 16 5 16 16 6 21 21 7 15 15 8 9 10 9 10 10 11 12 13 12 13 13 14 17 20 17 20 20 13 18 18 111.0954 110.7434 109.6132 95.7868 116.1981 112.7719 115.8189 90.198 112.5119 114.6987 109.7904 112.7275 127.768 115.0578 116.7643 120.2625 119.8175 119.7484 109.8567 110.9267 108.0535 108.2548 109.4673 110.2734 109.2565 109.837 109.0016 107.2638 109.6117 111.83 107.3732 112.3031 110.1864 111.2285 108.4094 107.2931 129.4087 109.5409 111.7663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 14 14 14 19 19 19 2 2 3 3 19 19 1 1 4 4 16 16 3 3 21 21 5 5 5 15 15 15 6 6 6 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 17 17 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 4 5 16 4 5 16 4 5 16 13 18 13 18 13 18 6 21 6 21 6 21 7 15 7 15 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 17 20 14 17 20 14 17 20 1 18 1 18 1 31.7938 -85.972 159.2155 146.6704 28.9046 -85.9079 -94.4185 147.8156 33.0031 -15.3733 -158.5896 -130.5382 86.2455 107.8749 -35.3414 -93.1963 79.1525 148.0547 -39.5966 21.4211 -166.2302 157.5674 -17.6587 -14.6691 170.1048 38.0572 157.7047 -81.3096 -146.7135 -27.0659 93.9197 -79.1314 163.4675 40.6257 161.2558 43.8547 -78.9871 42.2599 -75.1412 162.017 -46.352 76.2235 -164.2296 73.1849 -164.2395 -44.6927 -167.9913 -45.4157 74.1311 160.5068 -56.9114 37.2682 179.85 -80.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 146 A 146 A 146 276 146 30 30 387.5597664422 21 21 21 1.00e+00 60 F 0.000000 1.093057 0.000000 1.552716 2.197140 0.000000 2.252610 2.482535 1.090283 0.000000 2.173145 2.631752 1.515050 2.205566 0.000000 3.066919 3.709610 2.603892 3.458507 1.384205 0.000000 4.059338 4.474461 3.923480 4.706251 2.501672 1.499905 0.000000 4.405802 4.593015 4.187304 4.765864 2.674602 2.136669 1.095274 0.000000 4.998927 5.509550 4.742079 5.542207 3.380301 2.148236 1.092834 1.773073 0.000000 3.952231 4.275980 4.401704 5.280844 3.211330 2.482876 1.567664 2.191268 2.199796 0.000000 4.343308 4.848836 4.835854 5.822748 3.818136 2.877090 2.188807 3.069473 2.424162 1.095627 0.000000 4.840141 4.989354 5.338220 6.135935 4.072482 3.417303 2.194310 2.428722 2.633794 1.092961 1.762305 0.000000 2.763451 2.911593 3.629038 4.449537 2.790046 2.724640 2.530461 2.922127 3.464827 1.540478 2.169439 2.195405 0.000000 1.549841 2.190161 2.301783 3.261716 1.876513 2.075581 2.752499 3.308728 3.657780 2.455400 2.799046 3.419833 1.506617 0.000000 3.463168 4.315971 2.883338 3.807159 2.144989 1.088989 2.248678 3.066370 2.474831 3.112749 3.139863 4.110648 3.446065 2.568458 0.000000 2.215009 3.094853 1.093332 1.786419 2.184190 2.813777 4.282624 4.734643 4.918165 4.827035 5.049298 5.850791 4.235690 2.775266 2.660747 0.000000 2.977577 2.731225 3.805388 4.404874 2.932832 3.214594 2.931314 2.911883 3.958127 2.203063 3.083134 2.488907 1.095318 2.159785 4.124404 4.625774 0.000000 2.175089 3.061064 2.744678 3.816004 2.505737 2.235137 3.002384 3.825390 3.654969 2.681249 2.585314 3.738907 2.164951 1.093358 2.248638 2.790473 3.078446 0.000000 1.092934 1.786416 2.259163 2.893730 3.152043 3.866016 4.898466 5.374167 5.761968 4.628710 4.814660 5.546247 3.416404 2.215353 4.027837 2.518290 3.778573 2.419128 0.000000 3.187205 3.298325 4.346356 5.184661 3.757602 3.676582 3.479482 3.946089 4.290009 2.178984 2.418089 2.632630 1.098596 2.126552 4.229717 4.874321 1.766926 2.496118 3.539589 0.000000 2.595971 2.599468 2.210044 2.523132 1.090570 2.113043 2.666275 2.410697 3.652684 3.306806 4.153525 3.935066 2.800275 2.382812 3.081299 3.112086 2.529212 3.271124 3.681768 3.822651 0.000000 C8H13(1+) 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 96.0856 AuxInfo=1/0/N:1;3;5;6;7;10;13;14;2;4;8;9;11;12;15;16;17;18;19;20;21/rA:21nC0H0C0H0C0C0C0H0H0C0H0H0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8427,.921,-.0454;-1.9627,1.3977,.9308;-2.1827,-.5923,.0261;-2.9488,-.8733,.7491;-.7627,-.8963,.458;.3119,-1.2412,-.3435;1.7153,-1.0244,.1393;1.7798,-1.2504,1.2091;2.4153,-1.675,-.3908;2.0845,.4802,-.1001;2.3463,.6248,-1.1541;2.9643,.745,.4919;.8693,1.3576,.2559;-.3421,.7283,-.3816;.1384,-1.5984,-1.3575;-2.4256,-1.0135,-.9532;.7372,1.4654,1.3379;-.2206,.6189,-1.4626;-2.3753,1.4998,-.8043;.9955,2.3666,-.1598;-.5491,-.7054,1.5103; 3.8810817 1.8388299 1.3935850 1 -312.368570587 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=106054745. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.27D-15 1.52D-09 XBig12= 6.74D+01 3.90D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.27D-15 1.52D-09 XBig12= 7.20D+00 3.83D-01. 63 vectors produced by pass 2 Test12= 5.27D-15 1.52D-09 XBig12= 4.30D-02 2.92D-02. 63 vectors produced by pass 3 Test12= 5.27D-15 1.52D-09 XBig12= 5.51D-05 7.99D-04. 63 vectors produced by pass 4 Test12= 5.27D-15 1.52D-09 XBig12= 3.56D-08 2.14D-05. 29 vectors produced by pass 5 Test12= 5.27D-15 1.52D-09 XBig12= 1.76D-11 4.93D-07. 3 vectors produced by pass 6 Test12= 5.27D-15 1.52D-09 XBig12= 9.30D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 66 vectors. Isotropic polarizability for W= 0.000000 76.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1203.600S Tue Dec 6 12:21:13 2022 -10.43677 -10.43233 -10.42683 -10.37813 -10.37368 -10.36795 -10.36643 -10.36002 -1.07773 -0.98192 -0.94910 -0.87921 -0.84673 -0.77135 -0.76251 -0.74721 -0.66742 -0.66421 -0.65011 -0.60873 -0.60352 -0.58888 -0.57786 -0.55681 -0.54188 -0.52298 -0.52011 -0.50965 -0.49933 -0.47656 -0.21902 -0.18139 -0.08688 -0.07507 -0.05817 -0.04107 -0.02692 -0.01315 -0.00749 -0.00198 0.00090 0.00719 0.01944 0.03771 0.04492 0.04996 0.05455 0.06916 0.08285 0.10088 0.11742 0.14849 0.18922 0.30776 0.31004 0.32328 0.33169 0.37033 0.38696 0.39833 0.41663 0.42944 0.43544 0.45883 0.46998 0.47869 0.50422 0.51877 0.52995 0.58985 0.60991 0.61984 0.63854 0.64746 0.66658 0.67855 0.69881 0.70708 0.70823 0.72071 0.73639 0.74672 0.75783 0.76984 0.77771 0.78582 0.80876 0.82097 0.93590 0.98047 1.03561 1.06562 1.10305 1.10939 1.18073 1.25133 1.26309 1.36050 1.38058 1.44174 1.48234 1.53314 1.55519 1.57503 1.59500 1.64352 1.69502 1.70290 1.73538 1.77700 1.77906 1.80644 1.81561 1.85799 1.87419 1.88679 1.89058 1.91505 1.96788 2.00320 2.06041 2.08112 2.10197 2.15058 2.16845 2.20513 2.23194 2.26176 2.29213 2.30888 2.33226 2.37813 2.42267 2.50836 2.57252 2.60132 2.60703 2.70430 3.93607 4.02123 4.06708 4.17136 4.20188 4.34125 4.40836 4.48764 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 C H C H C C C H H C H H C C H H H H H H H -0.295671 0.209065 -0.303337 0.221697 -0.074164 -0.061498 -0.327845 0.204407 0.218053 -0.290308 0.188128 0.210863 -0.286973 -0.143524 0.233553 0.205222 0.188786 0.229990 0.221149 0.223433 0.228974 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 10 13 14 C C C C C C C C 0.134542 0.123582 0.154810 0.172054 0.094616 0.108683 0.125246 0.086466 1.00000 90.406 -2.679 75.968 -1.347 0.744 64.500 120.362 -7.348 121.246 -4.492 -0.290 102.319 -10.2089 -7.2782 -0.0006 -0.0006 0.0004 7.7334 148.9066 214.5426 246.2110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 148.9049 214.5416 246.2109 310.4811 371.8927 396.7248 452.9011 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