Gaussian 16 GINC-IRENE4608 PENASFRA me_biphenylene_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 216.98889999999994 1 1 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8535;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5712;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6086,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.2593,3.7519,2.2301; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_biphenylene_prot.log nprocshared=128 mem=30GB chk=me_biphenylene_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_biphenylene_prot 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4099 1.4875 1.3713 1.5198 1.3698 1.4195 1.364 1.3541 1.4247 1.0831 1.4163 1.4682 1.3792 1.0839 1.0843 1.0834 1.416 1.0856 1.392 1.4229 1.0866 1.6271 1.642 1.6261 1.4877 1.4882 1.061 1.1004 1.0989 1.0984 1.0999 1.0978 1.0979 1.0894 1.089 1.0873 1.0893 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 21 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 90.4173 127.7222 141.8468 89.9368 120.7293 149.3313 88.7559 149.9006 121.3424 90.8875 146.9665 122.146 116.259 123.47 120.271 117.905 118.9264 123.1663 122.6391 118.8278 118.5328 119.7043 120.7996 119.496 124.325 114.4123 121.2626 118.3781 123.017 118.6045 123.5749 117.8538 118.5713 110.5332 121.1216 128.2132 108.605 113.9636 112.3262 113.1298 112.549 105.6121 112.1929 107.894 104.7651 113.7341 112.3167 110.4463 107.4148 105.726 106.7554 111.2549 111.8909 113.1362 106.3251 106.7693 107.0649 109.2842 108.4487 108.4216 110.2729 110.3968 109.9672 108.3819 109.5057 108.1626 110.3757 110.0045 110.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 0.3718 179.9491 -178.5211 1.0562 -0.3981 179.5341 178.1843 -1.8834 -1.249 174.9013 -179.4568 -3.3064 -0.3897 179.1486 -179.6773 -0.1391 179.9412 -0.0849 -0.8875 179.0864 0.3694 -179.587 -179.3595 0.6842 -179.637 0.3983 -0.1775 179.8578 179.3389 -1.1909 -0.7411 178.7291 -0.2239 179.9552 179.742 -0.079 0.3317 -179.7549 -179.1143 0.7991 115.7064 -115.8238 -2.0862 -64.853 63.6168 177.3544 0.1519 -179.7626 179.9733 0.0588 179.7327 -0.4717 -0.2924 179.5031 0.1957 -179.7808 179.9908 0.0143 0.6133 -175.1917 -179.4104 4.7846 -77.2787 156.6878 98.1315 -27.902 49.8081 172.0764 -68.8711 176.7873 -60.9444 58.1081 63.7183 -177.509 -56.4709 -60.3346 58.4381 179.4762 68.3313 -171.4238 -52.0477 -60.3224 59.9226 179.2986 -175.2173 -54.9723 64.4037 173.6248 -65.9146 54.3889 -57.4174 63.0432 -176.6533 59.3706 179.8313 -59.8652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 46 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00120 0.00269 0.00425 0.00455 0.00642 0.00683 0.00808 0.01195 0.01501 0.01590 0.01658 0.01703 0.01971 0.01978 0.02032 0.02065 0.02117 0.02147 0.02199 0.02235 0.02273 0.02883 0.03227 0.04100 0.04304 0.05113 0.05606 0.05868 0.05921 0.06088 0.06308 0.06547 0.06819 0.07214 0.10653 0.12126 0.13155 0.13998 0.15109 0.15274 0.15486 0.15751 0.15962 0.15989 0.16002 0.16009 0.16036 0.16082 0.16179 0.16191 0.16425 0.16969 0.17378 0.18998 0.19831 0.21164 0.21814 0.21897 0.22163 0.22467 0.23238 0.23656 0.24234 0.24630 0.25044 0.25170 0.28075 0.29745 0.32130 0.33054 0.33382 0.33637 0.33789 0.33807 0.33942 0.34210 0.34762 0.34825 0.34840 0.34999 0.35007 0.35053 0.35180 0.35244 0.35332 0.35385 0.35532 0.35586 0.35617 0.36088 0.36479 0.37493 0.39188 0.40238 0.40857 0.42293 0.43005 0.45911 0.47554 0.48383 0.50032 0.50644 0.52695 1.20927 -6.05292299e-07 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.66938 2.86605 2.60687 2.83923 2.58215 2.67977 2.57708 2.57393 2.67580 2.04537 2.66804 2.78357 2.60570 2.04690 2.04658 2.04625 2.66846 2.04812 2.61415 2.69530 2.04997 2.96271 2.98604 2.96022 2.82628 2.82947 1.93379 2.07084 2.07919 2.07220 2.08066 2.06519 2.06572 2.05481 2.05780 2.05552 2.05902 2.05647 2.05539 1.56044 2.16219 2.55916 1.58476 2.13813 2.56000 1.56678 2.56878 2.14681 1.57099 2.61676 2.09359 2.02616 2.14900 2.10795 2.07075 2.10874 2.10286 2.12939 2.08250 2.07124 2.09931 2.10331 2.08057 2.15449 2.01214 2.11654 2.07821 2.12701 2.07794 2.15523 2.06096 2.06687 1.97132 2.20160 2.10998 2.10439 2.09756 2.07918 1.98611 1.95851 1.84278 1.95541 1.84362 1.86548 2.01886 1.94556 1.88867 1.93974 1.85203 1.80266 1.86646 1.98595 1.98720 1.85273 1.85041 1.91039 1.90597 1.88740 1.89396 1.92054 1.92503 1.93020 1.89235 1.89438 1.89198 1.92855 1.93234 1.92317 0.01432 -3.10764 3.11285 -0.00911 -0.01517 3.04651 -3.09174 -0.03006 -0.01090 3.10493 3.05235 -0.11501 -0.01532 -3.10684 3.09614 0.00462 -3.13541 0.01261 0.04192 -3.09325 0.01426 -3.08114 3.12351 0.02810 3.07185 -0.05706 -0.01003 -3.13894 -3.07309 0.02487 -0.02376 3.07420 -0.01119 -3.14124 3.11804 -0.01201 0.00335 -3.14059 -3.09476 0.04448 2.24484 -1.79495 0.23098 -0.94118 1.30221 -2.95505 0.01477 -3.12450 -3.13830 0.00562 3.13774 0.00416 0.00241 -3.13116 -0.02589 3.13291 3.12372 -0.00067 0.02789 -3.08945 -3.13096 0.03488 -0.57454 2.63651 2.53940 -0.53274 -0.14256 2.09576 -2.21667 2.93030 -1.11456 0.85619 1.42444 -2.81885 -0.61330 -1.64869 0.39120 2.59675 1.19825 -2.99523 -0.90079 -1.04672 1.04299 3.13742 -3.07157 -0.98186 1.11257 3.01334 -1.17428 0.91460 -1.01042 1.08514 -3.10916 1.00115 3.09671 -1.09759 -0.00004 -0.00011 -0.00009 0.00006 0.00001 -0.00003 0.00000 -0.00008 0.00004 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00004 0.00008 -0.00012 -0.00003 -0.00005 0.00009 -0.00003 0.00008 -0.00005 0.00003 -0.00011 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00016 0.00016 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00019 0.00019 -0.00010 0.00006 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00003 0.00003 -0.00000 -0.00005 -0.00003 -0.00002 -0.00000 0.00006 0.00000 0.00008 0.00002 -0.00003 0.00005 0.00003 0.00011 0.00024 -0.00016 0.00014 -0.00025 -0.00025 -0.00018 -0.00023 0.00014 0.00021 0.00017 0.00034 0.00024 0.00028 -0.00005 -0.00016 -0.00012 -0.00003 -0.00010 -0.00001 0.00016 0.00009 0.00018 0.00012 0.00005 0.00014 -0.00003 0.00003 -0.00001 -0.00019 -0.00012 -0.00017 -0.00017 -0.00010 -0.00015 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00009 0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00010 0.00006 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00012 -0.00005 -0.00004 -0.00002 0.00002 -0.00007 0.00005 0.00009 -0.00007 -0.00006 0.00010 -0.00001 0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00009 0.00002 -0.00002 0.00002 -0.00011 0.00007 0.00007 -0.00007 0.00002 0.00001 -0.00011 -0.00001 0.00006 0.00014 -0.00003 -0.00005 0.00005 -0.00008 0.00017 0.00005 -0.00005 -0.00011 -0.00024 -0.00029 -0.00008 -0.00015 0.00014 0.00007 -0.00005 -0.00028 0.00014 -0.00009 -0.00003 0.00006 -0.00025 -0.00017 0.00005 0.00008 0.00020 0.00024 0.00018 0.00016 -0.00010 -0.00011 -0.00013 -0.00027 -0.00019 -0.00034 -0.00008 0.00002 -0.00006 0.00003 0.00003 0.00001 0.00018 0.00016 0.00006 0.00013 0.00001 -0.00009 -0.00002 -0.00014 0.00011 0.00012 0.00002 0.00003 -0.00010 -0.00011 -0.00002 -0.00003 0.00008 0.00005 0.00007 0.00004 0.00002 0.00009 0.00005 0.00011 0.00028 -0.00017 0.00021 -0.00024 -0.00058 -0.00052 -0.00056 -0.00014 -0.00008 -0.00012 0.00010 0.00017 0.00015 -0.00034 -0.00028 -0.00029 0.00028 0.00018 0.00028 0.00023 0.00013 0.00023 0.00024 0.00014 0.00024 -0.00023 -0.00013 -0.00016 -0.00020 -0.00011 -0.00013 -0.00011 -0.00002 -0.00004 2.66940 2.86603 2.60689 2.83925 2.58216 2.67975 2.57708 2.57391 2.67582 2.04537 2.66803 2.78352 2.60570 2.04691 2.04661 2.04625 2.66845 2.04812 2.61415 2.69530 2.04997 2.96272 2.98605 2.96014 2.82628 2.82943 1.93377 2.07082 2.07922 2.07222 2.08067 2.06518 2.06572 2.05480 2.05780 2.05552 2.05902 2.05649 2.05539 1.56042 2.16221 2.55916 1.58476 2.13811 2.56002 1.56677 2.56883 2.14679 1.57102 2.61673 2.09359 2.02617 2.14899 2.10796 2.07078 2.10864 2.10292 2.12940 2.08250 2.07123 2.09927 2.10330 2.08061 2.15450 2.01215 2.11652 2.07821 2.12701 2.07794 2.15524 2.06096 2.06687 1.97129 2.20162 2.10999 2.10451 2.09750 2.07914 1.98608 1.95853 1.84271 1.95546 1.84372 1.86540 2.01881 1.94566 1.88866 1.93975 1.85205 1.80259 1.86649 1.98599 1.98711 1.85275 1.85039 1.91041 1.90586 1.88747 1.89403 1.92047 1.92505 1.93021 1.89224 1.89437 1.89205 1.92869 1.93231 1.92313 0.01437 -3.10772 3.11302 -0.00907 -0.01522 3.04640 -3.09198 -0.03036 -0.01098 3.10478 3.05249 -0.11494 -0.01537 -3.10712 3.09627 0.00452 -3.13544 0.01266 0.04167 -3.09342 0.01431 -3.08106 3.12371 0.02833 3.07203 -0.05690 -0.01013 -3.13905 -3.07322 0.02460 -0.02396 3.07386 -0.01126 -3.14122 3.11798 -0.01197 0.00338 -3.14058 -3.09458 0.04464 2.24490 -1.79483 0.23099 -0.94127 1.30218 -2.95519 0.01488 -3.12438 -3.13828 0.00565 3.13763 0.00405 0.00239 -3.13119 -0.02581 3.13296 3.12379 -0.00063 0.02791 -3.08937 -3.13091 0.03499 -0.57426 2.63634 2.53961 -0.53297 -0.14314 2.09524 -2.21723 2.93016 -1.11464 0.85607 1.42455 -2.81868 -0.61315 -1.64904 0.39092 2.59645 1.19853 -2.99504 -0.90051 -1.04649 1.04312 3.13765 -3.07133 -0.98172 1.11281 3.01311 -1.17442 0.91445 -1.01063 1.08503 -3.10929 1.00104 3.09669 -1.09763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000036 0.001164 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.177340e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4126 1.5166 1.3795 1.5025 1.3664 1.4181 1.3637 1.3621 1.416 1.0824 1.4119 1.473 1.3789 1.0832 1.083 1.0828 1.4121 1.0838 1.3834 1.4263 1.0848 1.5678 1.5801 1.5665 1.4956 1.4973 1.0233 1.0958 1.1003 1.0966 1.101 1.0929 1.0931 1.0874 1.0889 1.0877 1.0896 1.0882 1.0877 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 21 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.4064 123.8841 146.6293 90.7998 122.5061 146.6771 89.7701 147.1804 123.0031 90.0112 149.9292 119.9538 116.0905 123.1286 120.7769 118.6453 120.8219 120.485 122.0049 119.3185 118.6734 120.2814 120.5105 119.2079 123.4434 115.287 121.2685 119.0728 121.8684 119.0572 123.4853 118.0845 118.4231 112.9481 126.1422 120.8932 120.5727 120.1812 119.1283 113.7956 112.2143 105.5834 112.0367 105.6319 106.8839 115.6723 111.4724 108.2128 111.1388 106.1133 103.2849 106.9401 113.7864 113.8581 106.1535 106.0206 109.4572 109.2039 108.1399 108.516 110.0386 110.2963 110.5922 108.4237 108.5399 108.4026 110.4979 110.7152 110.1898 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 0.8206 -178.0547 178.3531 -0.5222 -0.8694 174.5519 -177.1438 -1.7225 -0.6244 177.8992 174.8866 -6.5897 -0.8776 -178.0089 177.3957 0.2644 -179.6456 0.7222 2.4018 -177.2304 0.8173 -176.5366 178.9637 1.6098 176.004 -3.2691 -0.5747 -179.8478 -176.075 1.4252 -1.3615 176.1387 -0.6409 -179.9795 178.6506 -0.688 0.1922 -179.9426 -177.3167 2.5485 128.6199 -102.8433 13.2342 -53.9259 74.6109 -169.3116 0.8461 -179.0209 -179.8113 0.3217 179.7791 0.2385 0.1382 -179.4025 -1.4834 179.5024 178.9759 -0.0383 1.598 -177.0126 -179.391 1.9984 -32.9188 151.0607 145.4969 -30.5236 -8.168 120.0783 -127.0057 167.894 -63.8597 49.0562 81.6146 -161.508 -35.1397 -94.4631 22.4143 148.7826 68.6547 -171.6138 -51.6115 -59.9726 59.7589 179.7612 -175.9882 -56.2567 63.7456 172.6517 -67.2814 52.403 -57.8931 62.1738 -178.1418 57.3616 177.4285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 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 0 0 0 0 0 0 0 0 216.98889999999994 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10452 0.88454 0.17477 0.21606 0.23650 0.76547 0.44597 0.50037 0.53157 0.44119 0.34237 0.14845 0.16102 -0.16169 -0.02091 -0.12049 -0.02293 0.02389 0.01048 0.01971 0.01385 0.01218 1.10445 0.88453 0.17470 0.22096 0.23887 0.76412 0.44954 0.50906 0.53322 0.43169 0.35267 0.11637 0.14444 -0.16566 -0.03697 -0.00498 -0.02292 0.02411 0.01079 0.01955 0.01287 0.01206 1.10450 0.88450 0.17034 0.22848 0.23176 0.76834 0.43823 0.51907 0.52657 0.42083 0.33430 0.15017 0.14399 0.03614 -0.02363 -0.06993 0.08811 0.02380 0.00943 0.01915 0.01388 0.01441 1.10446 0.88450 0.17287 0.22210 0.23928 0.76326 0.44337 0.51422 0.53639 0.42432 0.31890 0.10813 0.17853 0.00636 0.00452 -0.00900 -0.00386 0.01913 0.01123 0.02102 0.01220 0.01392 1.10441 0.88467 0.17109 0.23099 0.23660 0.75475 0.43875 0.52863 0.52908 0.49727 0.33814 0.16574 0.22627 -0.01919 0.03426 -0.00196 0.09930 0.01760 0.00535 0.01706 0.00865 0.00968 1.10443 0.88464 0.20328 0.24634 0.18270 0.74823 0.50234 0.54993 0.45045 0.45139 0.38787 0.26813 -0.01079 -0.00587 -0.07303 -0.06341 0.07776 0.03185 0.00967 0.02233 0.01042 0.01313 1.10445 0.88471 0.16732 0.23033 0.23584 0.75902 0.42889 0.52636 0.52901 0.44977 0.34193 0.24948 0.17464 0.13434 0.00881 0.07515 -0.06196 0.01538 0.01062 0.01972 0.00682 0.00568 0.26971 0.49033 0.01017 -0.02928 0.00547 0.00422 0.01540 1.10437 0.88471 0.17882 0.22390 0.23850 0.75106 0.45139 0.51205 0.53139 0.46115 0.36840 0.20303 0.18502 0.19632 0.02935 0.03767 0.08469 0.01133 0.00992 0.02157 0.00655 0.00640 0.27097 0.48659 -0.00115 -0.05541 0.00594 0.01244 0.00628 0.27072 0.48859 0.03035 -0.02135 0.00661 0.01229 0.00695 1.10443 0.88465 0.16662 0.23350 0.23702 0.75681 0.42957 0.53400 0.52824 0.49411 0.33724 0.16110 0.24731 0.10520 0.03418 0.00317 0.14410 0.01808 0.00515 0.01725 0.00851 0.01035 0.27018 0.49060 0.01105 -0.04055 0.00547 0.00424 0.01528 1.10444 0.88471 0.16674 0.22988 0.23817 0.75752 0.42819 0.52411 0.53228 0.45380 0.35460 0.22251 0.18180 0.17603 0.00276 0.00271 0.04267 0.01394 0.00886 0.02174 0.00699 0.00585 0.27150 0.48869 0.00840 -0.05250 0.00570 0.01165 0.00715 1.10448 0.88468 0.16528 0.22834 0.23765 0.75878 0.42211 0.52310 0.53068 0.46899 0.35867 0.25156 0.17749 -0.18955 0.02100 0.05105 0.01988 0.01619 0.00982 0.02064 0.00697 0.00489 1.10444 0.88471 0.16442 0.22334 0.24514 0.75246 0.42749 0.51767 0.56277 0.50956 0.37366 0.19062 0.15472 -0.26744 -0.00677 -0.02305 0.04184 0.01326 0.00430 0.02088 0.00845 0.01013 0.27267 0.48407 0.02627 -0.06414 0.00580 0.01271 0.00603 1.13281 0.85391 0.05878 0.18793 0.20693 0.66475 0.15061 0.38644 0.43092 0.34209 0.04086 0.03769 0.05345 0.07397 0.03782 -0.01291 0.10060 0.03276 0.01903 0.03386 0.01442 0.01652 1.09542 0.89592 0.25815 0.26995 0.25618 0.85876 0.60770 0.62027 0.60528 0.68520 0.39235 0.42058 0.37588 -0.40231 -0.03245 0.00479 -0.01849 0.00988 0.00860 0.00535 0.00704 0.00762 1.10422 0.88487 0.21280 0.21888 0.21919 0.72134 0.50556 0.51938 0.51434 0.55937 0.39847 0.36767 0.38522 0.13034 0.01918 -0.03888 -0.00439 0.00231 0.00944 0.00784 0.00345 0.00706 0.26937 0.48810 0.04134 -0.00759 0.00723 0.00957 0.00774 0.26394 0.48960 0.03929 0.03899 0.00868 0.00649 0.00994 0.26259 0.46716 0.00851 -0.02017 0.00961 0.00679 0.00826 1.10419 0.88494 0.21009 0.22554 0.21767 0.72189 0.50270 0.53413 0.51277 0.52261 0.36036 0.36013 0.36554 0.19111 -0.00465 -0.05460 0.01908 0.01115 0.00383 0.00419 0.00262 0.00836 0.26118 0.47952 0.02732 0.01142 0.00953 0.00993 0.00553 0.26841 0.47953 0.04990 0.01353 0.00518 0.00600 0.01282 0.26756 0.47404 0.04310 0.00204 0.00984 0.00777 0.00644 1.10439 0.88480 0.21355 0.20225 0.22058 0.74085 0.51158 0.49132 0.52541 0.54047 0.27611 0.23529 0.30458 0.09808 -0.03393 -0.02296 0.01476 0.01322 0.00851 0.00873 0.01131 0.01301 0.27061 0.46535 0.00626 0.00427 0.00528 0.01212 0.00472 0.26983 0.46806 -0.00091 -0.00523 0.00422 0.00400 0.01357 0.26935 0.46851 -0.02323 0.00564 0.01252 0.00378 0.00546 1.10440 0.88478 0.17226 0.23641 0.22666 0.74326 0.43608 0.55401 0.53620 0.53055 0.14096 0.35592 0.31804 0.12344 -0.04684 0.00923 0.03865 0.01378 0.01035 0.00533 0.01452 0.01096 0.26971 0.47046 -0.00386 -0.00360 0.00290 0.00516 0.01380 0.27003 0.46480 -0.00823 -0.00241 0.00513 0.01185 0.00483 0.26949 0.46960 -0.01805 0.01114 0.00606 0.00947 0.00637 0.26336 0.37880 -0.00028 0.01021 0.01134 0.02227 0.00854 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 30 31 32 33 34 35 36 37 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H 0.293102 0.226552 -0.032421 0.014162 -0.277138 0.008210 -0.296316 0.233982 -0.497597 0.274341 0.205854 -0.460586 0.243737 -0.360299 0.259400 -0.072723 0.087382 0.256580 0.136758 0.068329 -0.747636 0.184243 0.143056 0.257250 -0.703661 0.195572 0.164628 0.189199 -0.361928 0.231394 0.246460 0.257967 -0.418992 0.245428 0.254000 0.245937 0.305774 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.438468 -0.433158 -0.421712 -0.385418 -0.338572 -0.059511 -0.049957 -0.007357 -0.003437 0.008081 1.420520 1.156874 1.162991 1.158334 1.250695 1.203501 1.212128 0.258167 1.096143 0.225061 6.973149637663D+02 6.8711 21.3326 7.8477 23.7461 -92.8729 19.3857 -62.6198 23.3264 11.2412 39.8512 -47.5039 64.7547 -17.2508 23.3264 11.2412 39.8512 -531.8456 -262.7801 -79.0281 -43.2083 -299.3450 -1.7535 -118.9711 -155.1860 160.5543 54.9381 -2351.9246 -5080.1326 -2127.3817 -1403.1129 -106.7295 -646.0078 668.6919 -176.8011 -137.5134 -1793.9398 -687.7560 -1109.6036 25.8347 215.2055 -257.6295 0 -700.4542782 3.79E-9 1.41E-5 -35.3179669,48.1435408,-12.825574,17.3426354,8.3575232,29.6284267 C01 [X(C16H19B1N1)] -0.5699855 2.2680356 2.2370467 -0.000003016 0.000002795 -0.000000049 -0.000012765 0.000004656 -0.000004095 -0.000027781 -0.000001096 0.000001901 -0.000009022 -0.000003242 0.000005513 -0.000023119 -0.000003280 -0.000001643 -0.000001759 0.000003629 0.000000029 -0.000020514 -0.000005155 0.000003466 -0.000027813 -0.000004690 0.000001302 -0.000010459 -0.000004665 0.000002541 -0.000033810 -0.000005154 0.000003108 -0.000024718 -0.000000151 0.000004192 0.000005657 -0.000000815 0.000003075 -0.000012621 -0.000001859 -0.000000517 0.000002326 0.000003732 -0.000001582 0.000004613 0.000002301 -0.000001988 0.000013007 0.000004776 -0.000002663 0.000000377 -0.000007424 0.000005587 0.000016907 0.000004076 -0.000001802 0.000039981 -0.000021533 -0.000007017 -0.000017842 -0.000005157 0.000006445 0.000009990 0.000011284 -0.000002482 0.000006030 0.000006090 -0.000008688 -0.000007676 0.000058530 -0.000015922 0.000016755 0.000009607 -0.000002995 0.000023416 0.000017479 -0.000011034 0.000033421 0.000008771 -0.000000797 0.000032450 0.000000735 0.000001243 0.000025535 0.000000850 0.000006856 -0.000000284 0.000003980 -0.000014425 -0.000011727 -0.000008047 0.000007477 -0.000005895 0.000001904 0.000001203 -0.000004356 0.000008397 -0.000006674 0.000008661 -0.000023644 0.000019597 0.000032716 -0.000046643 0.000009236 -0.000005114 -0.000004948 -0.000001392 -0.000003659 -0.000006570 0.000011920 -0.000007892 0.000000479 -0.000008927 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;/rC:1.958,2.4288,-.1885;1.889,2.5101,-1.597;1.6058,3.9836,-1.5191;1.651,3.9117,-.1036;1.3304,5.135,-2.196;1.3809,5.0186,.6426;1.0739,6.2784,-1.4011;1.293,5.1917,-3.2762;1.0879,6.2287,-.0232;.8489,7.2211,-1.8849;.8695,7.1274,.5403;2.0474,1.419,-2.4042;2.0031,1.4648,-3.4851;2.2697,.1978,-1.7309;2.4,-.7078,-2.3118;2.3166,.123,-.3503;2.1783,1.2564,.5043;2.4829,-.8484,.1031;2.3104,1.1125,2.0599;1.3394,4.9458,2.1132;2.9524,2.2704,2.9225;3.4109,3.0875,2.3542;2.2434,2.6561,3.6702;3.7534,1.8382,3.5343;1.8914,-.2217,2.7658;2.7355,-.9204,2.6582;1.7186,-.1167,3.8398;1.0313,-.7144,2.305;2.1834,5.9769,2.7924;1.7468,6.9596,2.6308;2.2057,5.7491,3.857;3.1854,5.9353,2.3712;-.0621,4.9311,2.64;-.0247,4.7451,3.7129;-.5184,5.8979,2.4365;-.6117,4.1422,2.1316;1.7575,4.0439,2.3557; Gaussian 16 GINC-IRENE4608 PENASFRA me_biphenylene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 0 0 0 0 0 0 0 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;/rC:1.958,2.4288,-.1885;1.889,2.5101,-1.597;1.6058,3.9836,-1.5191;1.651,3.9117,-.1036;1.3304,5.135,-2.196;1.3809,5.0186,.6426;1.0739,6.2784,-1.4011;1.293,5.1917,-3.2762;1.0879,6.2287,-.0232;.8489,7.2211,-1.8849;.8695,7.1274,.5403;2.0474,1.419,-2.4042;2.0031,1.4648,-3.4851;2.2697,.1978,-1.7309;2.4,-.7078,-2.3118;2.3166,.123,-.3503;2.1783,1.2564,.5043;2.4829,-.8484,.1031;2.3104,1.1125,2.0599;1.3394,4.9459,2.1132;2.9524,2.2704,2.9225;3.4109,3.0875,2.3542;2.2434,2.6561,3.6702;3.7534,1.8382,3.5343;1.8914,-.2217,2.7658;2.7355,-.9204,2.6582;1.7186,-.1167,3.8398;1.0313,-.7144,2.305;2.1834,5.9769,2.7924;1.7468,6.9596,2.6308;2.2057,5.7491,3.857;3.1854,5.9353,2.3712;-.0621,4.9311,2.64;-.0247,4.7451,3.7129;-.5184,5.8979,2.4365;-.6117,4.1422,2.1316;1.7575,4.0439,2.3557; me_biphenylene_prot 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4126 1.5166 1.3795 1.5025 1.3664 1.4181 1.3637 1.3621 1.416 1.0824 1.4119 1.473 1.3789 1.0832 1.083 1.0828 1.4121 1.0838 1.3834 1.4263 1.0848 1.5678 1.5801 1.5665 1.4956 1.4973 1.0233 1.0958 1.1003 1.0966 1.101 1.0929 1.0931 1.0874 1.0889 1.0877 1.0896 1.0882 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 21 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.4064 123.8841 146.6293 90.7998 122.5061 146.6771 89.7701 147.1804 123.0031 90.0112 149.9292 119.9538 116.0905 123.1286 120.7769 118.6453 120.8219 120.485 122.0049 119.3185 118.6734 120.2814 120.5105 119.2079 123.4434 115.287 121.2685 119.0728 121.8684 119.0572 123.4853 118.0845 118.4231 112.9481 126.1422 120.8932 120.5727 120.1812 119.1283 113.7956 112.2143 105.5834 112.0367 105.6319 106.8839 115.6723 111.4724 108.2128 111.1388 106.1133 103.2849 106.9401 113.7864 113.8581 106.1535 106.0206 109.4572 109.2039 108.1399 108.516 110.0386 110.2963 110.5922 108.4237 108.5399 108.4026 110.4979 110.7152 110.1898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 0.8206 -178.0547 178.3531 -0.5222 -0.8694 174.5519 -177.1438 -1.7225 -0.6244 177.8992 174.8866 -6.5897 -0.8776 -178.0089 177.3957 0.2644 -179.6456 0.7222 2.4018 -177.2304 0.8173 -176.5366 178.9637 1.6098 176.004 -3.2691 -0.5747 -179.8478 -176.075 1.4252 -1.3615 176.1387 -0.6409 -179.9795 178.6506 -0.688 0.1922 -179.9426 -177.3167 2.5485 128.6199 -102.8433 13.2342 -53.9259 74.6109 -169.3116 0.8461 -179.0209 -179.8113 0.3217 179.7791 0.2385 0.1382 -179.4025 -1.4834 179.5024 178.9759 -0.0383 1.598 -177.0126 -179.391 1.9984 -32.9188 151.0607 145.4969 -30.5236 -8.168 120.0783 -127.0057 167.894 -63.8597 49.0562 81.6146 -161.508 -35.1397 -94.4631 22.4143 148.7826 68.6547 -171.6138 -51.6115 -59.9726 59.7589 179.7612 -175.9882 -56.2567 63.7456 172.6517 -67.2814 52.403 -57.8931 62.1738 -178.1418 57.3616 177.4285 -62.8871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00204 0.00361 0.00406 0.00476 0.00485 0.00824 0.00869 0.01230 0.01558 0.01581 0.01792 0.01836 0.01886 0.02012 0.02218 0.02414 0.02504 0.02631 0.02728 0.02870 0.03249 0.03582 0.03917 0.04008 0.04234 0.04725 0.04803 0.04909 0.04962 0.05146 0.05267 0.05327 0.05962 0.07408 0.09725 0.10091 0.10307 0.10633 0.10711 0.10906 0.11005 0.11394 0.11892 0.12084 0.12255 0.12485 0.13218 0.13283 0.13985 0.14770 0.15793 0.16148 0.16656 0.17197 0.17524 0.17925 0.18476 0.18731 0.18927 0.19167 0.19369 0.20533 0.20796 0.21581 0.24189 0.24942 0.25239 0.26034 0.26687 0.28118 0.30402 0.31338 0.31867 0.32237 0.32746 0.32940 0.33517 0.33882 0.34103 0.34319 0.34398 0.35347 0.35619 0.35665 0.35722 0.35863 0.35946 0.36204 0.36278 0.36399 0.36564 0.36665 0.36718 0.37501 0.38917 0.41883 0.42624 0.46136 0.47398 0.48464 0.51172 0.51594 0.53045 1.44348 Angle between quadratic step and forces= 84.50 degrees. 1 2 3 0.00181064 0.00000251 0.00000000 0.00000214 0.00000005 0.00000005 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.66938 2.86605 2.60687 2.83923 2.58215 2.67977 2.57708 2.57393 2.67580 2.04537 2.66804 2.78357 2.60570 2.04690 2.04658 2.04625 2.66846 2.04812 2.61415 2.69530 2.04997 2.96271 2.98604 2.96022 2.82628 2.82947 1.93379 2.07084 2.07919 2.07220 2.08066 2.06519 2.06572 2.05481 2.05780 2.05552 2.05902 2.05647 2.05539 1.56044 2.16219 2.55916 1.58476 2.13813 2.56000 1.56678 2.56878 2.14681 1.57099 2.61676 2.09359 2.02616 2.14900 2.10795 2.07075 2.10874 2.10286 2.12939 2.08250 2.07124 2.09931 2.10331 2.08057 2.15449 2.01214 2.11654 2.07821 2.12701 2.07794 2.15523 2.06096 2.06687 1.97132 2.20160 2.10998 2.10439 2.09756 2.07918 1.98611 1.95851 1.84278 1.95541 1.84362 1.86548 2.01886 1.94556 1.88867 1.93974 1.85203 1.80266 1.86646 1.98595 1.98720 1.85273 1.85041 1.91039 1.90597 1.88740 1.89396 1.92054 1.92503 1.93020 1.89235 1.89438 1.89198 1.92855 1.93234 1.92317 0.01432 -3.10764 3.11285 -0.00911 -0.01517 3.04651 -3.09174 -0.03006 -0.01090 3.10493 3.05235 -0.11501 -0.01532 -3.10684 3.09614 0.00462 -3.13541 0.01261 0.04192 -3.09325 0.01426 -3.08114 3.12351 0.02810 3.07185 -0.05706 -0.01003 -3.13894 -3.07309 0.02487 -0.02376 3.07420 -0.01119 -3.14124 3.11804 -0.01201 0.00335 -3.14059 -3.09476 0.04448 2.24484 -1.79495 0.23098 -0.94118 1.30221 -2.95505 0.01477 -3.12450 -3.13830 0.00562 3.13774 0.00416 0.00241 -3.13116 -0.02589 3.13291 3.12372 -0.00067 0.02789 -3.08945 -3.13096 0.03488 -0.57454 2.63651 2.53940 -0.53274 -0.14256 2.09576 -2.21667 2.93030 -1.11456 0.85619 1.42444 -2.81885 -0.61330 -1.64869 0.39120 2.59675 1.19825 -2.99523 -0.90079 -1.04672 1.04299 3.13742 -3.07157 -0.98186 1.11257 3.01334 -1.17428 0.91460 -1.01042 1.08514 -3.10916 1.00115 3.09671 -1.09759 -0.00004 -0.00011 -0.00009 0.00006 0.00001 -0.00003 0.00000 -0.00008 0.00004 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00004 0.00008 -0.00012 -0.00003 -0.00005 0.00009 -0.00003 0.00008 -0.00005 0.00003 -0.00011 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00016 0.00016 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00019 0.00019 -0.00010 0.00006 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 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0.00019 0.00057 0.00049 0.00044 -0.00017 -0.00011 -0.00009 0.00012 0.00019 0.00021 -0.00006 0.00001 0.00003 2.66941 2.86614 2.60693 2.83920 2.58215 2.67974 2.57709 2.57394 2.67580 2.04537 2.66801 2.78344 2.60570 2.04690 2.04660 2.04625 2.66843 2.04811 2.61413 2.69532 2.04997 2.96271 2.98613 2.96012 2.82624 2.82930 1.93377 2.07086 2.07931 2.07213 2.08066 2.06520 2.06568 2.05481 2.05783 2.05550 2.05904 2.05649 2.05540 1.56038 2.16212 2.55929 1.58479 2.13817 2.55993 1.56680 2.56877 2.14683 1.57100 2.61683 2.09354 2.02617 2.14899 2.10796 2.07081 2.10864 2.10291 2.12938 2.08250 2.07125 2.09929 2.10327 2.08063 2.15448 2.01215 2.11653 2.07823 2.12697 2.07796 2.15528 2.06095 2.06683 1.97131 2.20189 2.10970 2.10471 2.09759 2.07886 1.98625 1.95869 1.84268 1.95535 1.84358 1.86531 2.01863 1.94482 1.88950 1.93977 1.85227 1.80266 1.86638 1.98573 1.98743 1.85263 1.85057 1.91039 1.90599 1.88730 1.89399 1.92051 1.92512 1.93019 1.89214 1.89441 1.89204 1.92870 1.93235 1.92314 0.01416 -3.10813 3.11288 -0.00941 -0.01500 3.04752 -3.09185 -0.02933 -0.01064 3.10534 3.05294 -0.11426 -0.01515 -3.10728 3.09682 0.00468 -3.13534 0.01274 0.04139 -3.09372 0.01410 -3.08180 3.12374 0.02784 3.07265 -0.05636 -0.00996 -3.13897 -3.07383 0.02425 -0.02353 3.07456 -0.01105 -3.14113 3.11827 -0.01181 0.00332 -3.14077 -3.09491 0.04418 2.24469 -1.79491 0.23086 -0.94121 1.30238 -2.95503 0.01461 -3.12452 -3.13842 0.00564 3.13772 0.00418 0.00246 -3.13108 -0.02593 3.13283 3.12372 -0.00070 0.02779 -3.08971 -3.13102 0.03466 -0.57314 2.63727 2.54098 -0.53180 -0.14634 2.09113 -2.22122 2.92716 -1.11855 0.85229 1.42601 -2.81758 -0.61201 -1.64778 0.39182 2.59739 1.19889 -2.99467 -0.90028 -1.04640 1.04323 3.13761 -3.07100 -0.98138 1.11301 3.01317 -1.17439 0.91451 -1.01030 1.08533 -3.10896 1.00109 3.09672 -1.09756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000036 0.011645 0.001811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759697e-07 0.000000 1.412576 0.000000 2.076536 1.502456 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2.157775 2.500874 1.083816 0.000000 2.339150 2.726805 4.095794 3.854581 5.431344 5.082207 6.366948 5.941409 6.236709 7.408924 7.207583 2.443428 3.424289 1.383351 2.131826 0.000000 1.379497 2.463976 3.443773 2.774486 4.801467 3.848264 5.483702 5.528346 5.117691 6.561472 6.015192 2.915990 3.998744 2.474902 3.440677 1.426293 0.000000 3.331739 3.810847 5.171917 4.836583 6.512680 5.993940 7.418853 7.022678 7.214365 8.469851 8.149070 3.408367 4.296098 2.122119 2.420455 1.084799 2.164258 0.000000 2.629099 3.937532 4.642111 3.598726 5.937476 4.258017 6.339914 6.793313 5.657685 7.417031 6.369018 4.482319 5.564715 3.899787 4.736445 2.605482 1.567796 2.775612 0.000000 3.466377 4.472198 3.767061 2.465950 4.313321 1.473000 3.767845 5.395195 2.504636 4.626239 2.730206 5.774632 6.625615 6.179459 7.257355 5.503068 4.111423 6.238670 3.954752 0.000000 3.269928 4.649165 4.947427 3.680355 6.085746 3.901418 6.187693 7.050689 5.274698 7.214290 5.796935 5.469693 6.527488 5.139602 6.047580 3.965742 2.734035 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9.145733 7.480015 6.101943 8.239848 5.901838 2.118732 4.850511 4.223638 4.454970 5.574113 7.183976 7.941781 7.178892 7.714183 1.087361 0.000000 5.239457 6.351230 5.690367 4.401212 6.146714 3.398051 5.404572 7.212958 4.066435 6.080912 3.832212 7.614292 8.503121 7.876877 8.932196 7.026193 5.605829 7.595758 4.973780 2.106352 3.678657 3.285636 3.098841 4.218327 6.077802 6.797038 5.886029 6.750205 1.088941 1.783144 0.000000 4.511525 5.399921 4.630231 3.545989 4.994027 2.661722 4.336655 6.002256 3.196698 5.022628 3.183793 6.670522 7.461843 7.112220 8.165659 6.476445 5.137223 7.187190 4.911374 2.110271 3.713487 2.856804 3.650718 4.296641 6.303825 6.876390 6.398039 6.990234 1.087734 1.784954 1.789456 0.000000 4.282801 5.255498 4.580157 3.391372 5.036561 2.465621 4.408625 6.074967 3.177824 5.152499 3.178077 6.498332 7.334614 6.851673 7.898076 6.141519 4.804527 6.805545 4.532879 1.497290 4.030724 3.942397 3.398846 4.992332 5.512102 6.485900 5.485538 5.760208 2.481756 2.717871 2.700601 3.409790 0.000000 4.951477 6.070665 5.532886 4.250731 6.074811 3.387837 5.450808 7.126257 4.171036 6.182983 4.067018 7.264656 8.165992 7.454965 8.480019 6.584492 5.226740 7.113782 4.623941 2.111938 3.951253 4.049386 3.083812 4.770301 5.407148 6.389740 5.166471 5.736164 2.690833 3.035367 2.450257 3.677189 1.089588 0.000000 5.005749 5.791552 4.880968 3.886363 5.045775 2.756514 4.172215 6.034469 2.956284 4.721736 2.652089 7.076437 7.815063 7.591514 8.642846 7.010936 5.705124 7.743700 5.571698 2.112422 5.043981 4.831642 4.433784 5.994480 6.585186 7.558162 6.568785 6.792771 2.726268 2.509188 3.075837 3.704539 1.088238 1.789381 0.000000 3.862862 4.777020 4.274383 3.188951 4.846183 2.637368 4.459247 5.828700 3.447518 5.267392 3.692972 5.921127 6.749260 6.227268 7.234403 5.557770 4.331222 6.212661 4.209845 2.110246 4.102723 4.164561 3.567525 5.131235 5.070594 6.091844 5.146496 5.129921 3.408190 3.708063 3.673878 4.206043 1.087667 1.791262 1.784461 0.000000 3.020158 4.241886 3.878261 2.465151 4.700060 2.006685 4.424270 5.766400 3.298643 5.376138 3.686786 5.443353 6.389564 5.635078 6.691542 4.796705 3.372575 5.434552 2.997663 1.023320 2.212331 1.910074 1.972272 3.199560 4.287300 5.068689 4.417526 4.813677 2.027017 2.928679 2.315759 2.369907 2.044277 2.347398 2.936628 2.381867 0.000000 0.5471452 0.3926078 0.2451987 1 -700.454278190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.45D+02 4.86D+00. AX will form 54 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.30D+01 5.17D-01. 111 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 2.82D-01 8.08D-02. 111 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 2.73D-03 6.33D-03. 111 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 2.44D-05 4.78D-04. 111 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.86D-07 3.60D-05. 108 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.19D-09 2.38D-06. 42 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 7.04D-12 1.64D-07. 3 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 4.49D-14 1.36D-08. 1 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 2.87D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 820 with 114 vectors. Isotropic polarizability for W= 0.000000 238.15 Bohr**3. 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6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 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259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10452 0.88454 0.17477 0.21606 0.23650 0.76547 0.44597 0.50037 0.53157 0.44119 0.34237 0.14845 0.16102 -0.16169 -0.02091 -0.12049 -0.02293 0.02389 0.01048 0.01971 0.01385 0.01218 1.10445 0.88453 0.17470 0.22096 0.23887 0.76412 0.44954 0.50906 0.53322 0.43169 0.35267 0.11637 0.14444 -0.16566 -0.03697 -0.00498 -0.02292 0.02411 0.01079 0.01955 0.01287 0.01206 1.10450 0.88450 0.17034 0.22848 0.23176 0.76834 0.43823 0.51907 0.52657 0.42083 0.33430 0.15017 0.14399 0.03614 -0.02363 -0.06993 0.08811 0.02380 0.00943 0.01915 0.01388 0.01441 1.10446 0.88450 0.17287 0.22210 0.23928 0.76326 0.44337 0.51422 0.53639 0.42432 0.31890 0.10813 0.17853 0.00636 0.00452 -0.00900 -0.00386 0.01913 0.01123 0.02102 0.01220 0.01392 1.10441 0.88467 0.17109 0.23099 0.23660 0.75475 0.43875 0.52863 0.52908 0.49727 0.33814 0.16574 0.22627 -0.01919 0.03426 -0.00196 0.09930 0.01760 0.00535 0.01706 0.00865 0.00968 1.10443 0.88464 0.20328 0.24634 0.18270 0.74823 0.50234 0.54993 0.45045 0.45139 0.38787 0.26813 -0.01079 -0.00587 -0.07303 -0.06341 0.07776 0.03185 0.00967 0.02233 0.01042 0.01313 1.10445 0.88471 0.16732 0.23033 0.23584 0.75902 0.42889 0.52636 0.52901 0.44977 0.34193 0.24948 0.17464 0.13434 0.00881 0.07515 -0.06196 0.01538 0.01062 0.01972 0.00682 0.00568 0.26971 0.49033 0.01017 -0.02928 0.00547 0.00422 0.01540 1.10437 0.88471 0.17882 0.22390 0.23850 0.75106 0.45139 0.51205 0.53139 0.46115 0.36840 0.20303 0.18502 0.19632 0.02935 0.03767 0.08469 0.01133 0.00992 0.02157 0.00655 0.00640 0.27097 0.48659 -0.00115 -0.05541 0.00594 0.01244 0.00628 0.27072 0.48859 0.03035 -0.02135 0.00661 0.01229 0.00695 1.10443 0.88465 0.16662 0.23350 0.23702 0.75681 0.42957 0.53400 0.52824 0.49411 0.33724 0.16110 0.24731 0.10520 0.03418 0.00317 0.14410 0.01808 0.00515 0.01725 0.00851 0.01035 0.27018 0.49060 0.01105 -0.04055 0.00547 0.00424 0.01528 1.10444 0.88471 0.16674 0.22988 0.23817 0.75752 0.42819 0.52411 0.53228 0.45380 0.35460 0.22251 0.18180 0.17603 0.00276 0.00271 0.04267 0.01394 0.00886 0.02174 0.00699 0.00585 0.27150 0.48869 0.00840 -0.05250 0.00570 0.01165 0.00715 1.10448 0.88468 0.16528 0.22834 0.23765 0.75878 0.42211 0.52310 0.53068 0.46899 0.35867 0.25156 0.17749 -0.18955 0.02100 0.05105 0.01988 0.01619 0.00982 0.02064 0.00697 0.00489 1.10444 0.88471 0.16442 0.22334 0.24514 0.75246 0.42749 0.51767 0.56277 0.50956 0.37366 0.19062 0.15472 -0.26744 -0.00677 -0.02305 0.04184 0.01326 0.00430 0.02088 0.00845 0.01013 0.27267 0.48407 0.02627 -0.06414 0.00580 0.01271 0.00603 1.13281 0.85391 0.05878 0.18793 0.20693 0.66475 0.15061 0.38644 0.43092 0.34209 0.04086 0.03769 0.05345 0.07397 0.03782 -0.01291 0.10060 0.03276 0.01903 0.03386 0.01442 0.01652 1.09542 0.89592 0.25815 0.26995 0.25618 0.85876 0.60770 0.62027 0.60528 0.68520 0.39235 0.42058 0.37588 -0.40231 -0.03245 0.00479 -0.01849 0.00988 0.00860 0.00535 0.00704 0.00762 1.10422 0.88487 0.21280 0.21888 0.21919 0.72134 0.50556 0.51938 0.51434 0.55937 0.39847 0.36767 0.38522 0.13034 0.01918 -0.03888 -0.00439 0.00231 0.00944 0.00784 0.00345 0.00706 0.26937 0.48810 0.04134 -0.00759 0.00723 0.00957 0.00774 0.26394 0.48960 0.03929 0.03899 0.00868 0.00649 0.00994 0.26259 0.46716 0.00851 -0.02017 0.00961 0.00679 0.00826 1.10419 0.88494 0.21009 0.22554 0.21767 0.72189 0.50270 0.53413 0.51277 0.52261 0.36036 0.36013 0.36554 0.19111 -0.00465 -0.05460 0.01908 0.01115 0.00383 0.00419 0.00262 0.00836 0.26118 0.47952 0.02732 0.01142 0.00953 0.00993 0.00553 0.26841 0.47953 0.04990 0.01353 0.00518 0.00600 0.01282 0.26756 0.47404 0.04310 0.00204 0.00984 0.00777 0.00644 1.10439 0.88480 0.21355 0.20225 0.22058 0.74085 0.51158 0.49132 0.52541 0.54047 0.27611 0.23529 0.30458 0.09808 -0.03393 -0.02296 0.01476 0.01322 0.00851 0.00873 0.01131 0.01301 0.27061 0.46535 0.00626 0.00427 0.00528 0.01212 0.00472 0.26983 0.46806 -0.00091 -0.00523 0.00422 0.00400 0.01357 0.26935 0.46851 -0.02323 0.00564 0.01252 0.00378 0.00546 1.10440 0.88478 0.17226 0.23641 0.22666 0.74326 0.43608 0.55401 0.53620 0.53055 0.14096 0.35592 0.31804 0.12344 -0.04684 0.00923 0.03865 0.01378 0.01035 0.00533 0.01452 0.01096 0.26971 0.47046 -0.00386 -0.00360 0.00290 0.00516 0.01380 0.27003 0.46480 -0.00823 -0.00241 0.00513 0.01185 0.00483 0.26949 0.46960 -0.01805 0.01114 0.00606 0.00947 0.00637 0.26336 0.37880 -0.00028 0.01021 0.01134 0.02227 0.00854 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 30 31 32 33 34 35 36 37 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H 0.293103 0.226552 -0.032422 0.014162 -0.277138 0.008210 -0.296316 0.233982 -0.497597 0.274341 0.205854 -0.460586 0.243737 -0.360298 0.259400 -0.072723 0.087382 0.256580 0.136758 0.068329 -0.747637 0.184243 0.143056 0.257250 -0.703661 0.195572 0.164628 0.189199 -0.361928 0.231394 0.246460 0.257967 -0.418992 0.245428 0.254000 0.245937 0.305774 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 33 C C C C C C C C C C C C B N C C C C 0.293103 0.226552 -0.032422 0.014162 -0.043157 0.008210 -0.021975 -0.291743 -0.216849 -0.100899 0.183857 0.087382 0.136758 0.374103 -0.163088 -0.154262 0.373894 0.326374 1.00000 142.125 -32.962 312.807 3.629 0.747 259.517 153.719 -25.625 279.395 2.144 1.446 247.541 -32.7976 -0.0006 0.0002 0.0004 12.6034 22.9791 47.3136 63.1064 106.0770 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8259 61.9551 105.9726 120.5848 135.5314 146.0366 150.3584 170.3101 179.7969 260.7957 269.8766 293.8085 297.5754 321.0679 332.1062 332.4677 356.4790 387.0803 423.8032 434.7179 464.2957 481.6662 496.6560 522.5014 554.4409 598.2632 618.4416 636.7639 656.9604 687.1937 733.9624 740.3282 755.4011 782.3610 803.6333 826.0252 834.3211 854.9897 894.2419 922.2748 936.4536 954.4790 962.4902 1004.2893 1007.9367 1024.8219 1028.3494 1042.9074 1058.3870 1081.9372 1094.4005 1137.3927 1144.9630 1159.5355 1181.8299 1193.2759 1202.0542 1218.4403 1246.5115 1260.3200 1277.7651 1294.8457 1315.3268 1323.0877 1342.2826 1407.5983 1425.3488 1428.4802 1449.5236 1462.0124 1471.6157 1475.0241 1491.2753 1496.7355 1500.2325 1509.0607 1510.1890 1516.0208 1518.6279 1532.2302 1533.8998 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