Gaussian 16 GINC-IRENE3682 ZOUBRITL MeQHBtBu-H- rough ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 184.94879999999995 -1 1 AuxInfo=1/0/N:14,15,16,27,28,29,8,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,13.2,14.2/rA:38nC3HC3NN2N2B4CHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:3.031,1.8035,.8679;3.6868,2.4968,1.3677;2.9971,.4254,.8464;2.0136,2.2103,.0801;1.3621,1.1542,-.4178;1.9448,.0849,.0369;3.9553,-.6359,1.5741;1.5869,3.5557,-.2337;2.4171,4.126,-.6532;.7875,3.4843,-.9691;1.2138,4.0573,.6612;3.6322,-1.7725,1.3122;3.8508,-.4634,3.2118;4.4904,.8549,3.593;2.3872,-.4777,3.5991;4.5845,-1.6186,3.8594;5.5628,.8705,3.2828;3.9625,1.702,3.0928;4.4398,1.01,4.6977;1.9135,-1.4412,3.293;2.2732,-.3633,4.7041;1.8447,.3604,3.0994;4.5374,-1.5382,4.9722;4.1254,-2.5899,3.5555;5.6574,-1.6197,3.5504;5.5072,-.4433,1.0477;5.559,-.8034,-.422;5.9045,1.0026,1.2567;6.4002,-1.363,1.8534;5.2411,-1.8628,-.5739;4.8794,-.1399,-1.0088;6.5964,-.6856,-.818;5.84,1.271,2.3385;6.9526,1.1748,.9119;5.2277,1.6788,.6812;7.4631,-1.2627,1.526;6.3396,-1.1103,2.9392;6.0873,-2.4259,1.7169; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu-H-.log nprocshared=64 mem=60GB chk=MeQHBtBu-H-_rough.chk # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=( 1/6=300,8=10,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBtBu-H- rough 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 8 6 12 13 26 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0773 1.3787 1.3495 1.3706 1.6044 1.3371 1.4459 1.2998 1.2103 1.65 1.65 1.0911 1.0886 1.0916 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 8 8 6 5 12 13 26 13 26 26 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.7179 122.3994 105.8822 106.0488 129.7496 124.1996 110.2797 129.0238 120.6904 107.5236 110.2656 111.3215 110.0721 109.8664 107.2167 106.9556 111.3504 110.1959 107.5971 110.5184 109.4694 109.5784 109.4491 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.542 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 26 26 26 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 7 6 7 5 8 5 8 5 5 12 13 26 12 13 26 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 27 28 29 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -179.8277 -0.3425 -0.0933 179.3919 179.8378 -1.0678 0.0726 179.167 0.0849 -179.4365 -179.1466 62.1092 -60.8588 0.2552 -118.4891 118.5429 -0.021 -179.2029 55.8734 175.1641 -65.3851 -125.1144 -5.8238 113.627 -0.0409 -69.1609 50.8542 170.8474 169.6075 -70.3774 49.6158 52.932 172.9472 -67.0596 -65.5691 54.446 174.4392 55.3843 175.3994 -64.6073 172.2189 -67.7659 52.2273 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00351 0.00513 0.00556 0.00579 0.00590 0.00603 0.00903 0.00991 0.01258 0.01502 0.01632 0.02370 0.03625 0.03829 0.04087 0.04397 0.04577 0.04955 0.05328 0.05385 0.05457 0.05495 0.05509 0.05557 0.05571 0.05584 0.05602 0.05652 0.05671 0.05708 0.05767 0.05884 0.06311 0.06350 0.07529 0.07874 0.08396 0.14371 0.15007 0.15272 0.15688 0.15760 0.15859 0.15894 0.15930 0.15973 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16021 0.16027 0.16050 0.16102 0.16195 0.16204 0.16475 0.16587 0.16795 0.18550 0.20548 0.21917 0.23793 0.23930 0.24750 0.25080 0.27105 0.28847 0.30681 0.30862 0.30892 0.30963 0.31223 0.31273 0.31422 0.31749 0.31870 0.31902 0.31903 0.31906 0.31908 0.31916 0.31924 0.31927 0.31931 0.31953 0.32053 0.32114 0.32339 0.32783 0.33809 0.34646 0.34678 0.35055 0.35535 0.36750 0.39056 0.41464 0.42600 0.47391 0.48750 0.54418 0.57288 0.64809 -7.06022240e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A70 A71 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 D97 2.04003 2.61783 2.56175 2.60895 3.08725 2.53224 2.72639 2.46565 2.34038 3.18388 3.18011 2.06665 2.06015 2.06652 2.90388 2.91099 2.90929 2.07153 2.07394 2.08475 2.07237 2.08427 2.07011 2.08542 2.07123 2.06620 2.90966 2.91048 2.90321 2.07079 2.07167 2.08514 2.06985 2.08417 2.06989 2.08511 2.07187 2.07178 2.30552 2.11651 1.86111 1.83137 2.28640 2.16491 1.92214 2.25762 2.10342 1.87160 1.93855 1.85576 1.91606 1.90869 1.83202 1.85227 2.08369 1.93404 1.87648 1.93302 1.90800 1.90402 1.90790 2.00709 1.89817 1.94799 1.87377 1.88111 1.84778 1.94868 1.94672 1.95008 1.87602 1.86902 1.86886 1.93326 1.94697 1.94948 1.88567 1.86659 1.87847 1.94355 1.92767 1.96570 1.87879 1.86955 1.87472 1.87652 2.01283 1.96797 1.86042 1.86735 1.87082 1.93504 1.94098 1.95086 1.86977 1.88209 1.88182 1.96034 1.94187 1.94144 1.87113 1.87770 1.86690 1.94494 1.95017 1.94254 1.86561 1.87923 1.87748 3.13459 0.02687 0.00306 -3.10467 -3.13679 0.00712 -0.00392 3.13998 -0.00122 3.10953 3.10054 1.12764 -1.18971 -0.00156 -1.97446 1.99138 0.00318 -3.14049 1.06453 -3.13450 -1.05106 -2.07454 0.00962 2.09306 -0.00115 -1.38333 0.71800 2.75015 2.91165 -1.27020 0.76195 0.83959 2.94092 -1.31011 -1.13682 0.93543 3.09228 0.85838 2.93062 -1.19571 2.92003 -1.29091 0.86594 -1.15686 0.94248 3.03362 3.01164 -1.17221 0.91894 1.02811 3.12745 -1.06459 0.88014 2.98136 -1.19864 3.06199 -1.11998 0.98321 -1.21533 0.88589 2.98908 -3.05729 -0.97076 1.12528 1.00612 3.09265 -1.09449 -0.99471 1.09182 -3.09532 -1.06991 1.00849 3.11276 3.04552 -1.15926 0.94500 1.04841 3.12681 -1.05211 1.04592 -3.13953 -1.05994 3.12709 -1.05837 1.02122 -1.16134 0.93639 3.01598 2.96069 -1.23664 0.86269 0.90121 2.98707 -1.19678 -1.08888 0.99698 3.09631 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00003 0.00000 -0.00004 -0.00005 0.00005 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00010 -0.00011 0.00001 -0.00004 -0.00008 0.00004 -0.00000 0.00016 0.00004 -0.00004 -0.00007 -0.00006 0.00010 0.00008 0.00008 0.00006 0.00009 -0.00014 -0.00014 -0.00014 -0.00018 -0.00018 -0.00018 -0.00014 -0.00009 -0.00006 -0.00005 -0.00011 -0.00007 -0.00006 -0.00010 -0.00007 -0.00005 0.00007 0.00005 0.00008 0.00006 0.00004 0.00008 0.00007 0.00005 0.00008 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00005 0.00004 0.00008 0.00007 0.00007 0.00006 0.00005 0.00004 -0.00006 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00017 0.00017 0.00017 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 2.04003 2.61782 2.56176 2.60895 3.08725 2.53223 2.72638 2.46564 2.34039 3.18392 3.18012 2.06665 2.06016 2.06651 2.90388 2.91098 2.90928 2.07153 2.07393 2.08476 2.07237 2.08427 2.07011 2.08542 2.07123 2.06620 2.90967 2.91048 2.90321 2.07079 2.07167 2.08514 2.06985 2.08417 2.06989 2.08511 2.07187 2.07178 2.30552 2.11651 1.86111 1.83134 2.28641 2.16492 1.92217 2.25762 2.10339 1.87154 1.93860 1.85576 1.91607 1.90869 1.83204 1.85225 2.08369 1.93402 1.87649 1.93301 1.90801 1.90403 1.90790 2.00709 1.89821 1.94797 1.87377 1.88109 1.84777 1.94869 1.94672 1.95008 1.87603 1.86901 1.86885 1.93327 1.94696 1.94948 1.88566 1.86660 1.87847 1.94356 1.92767 1.96570 1.87879 1.86955 1.87471 1.87650 2.01284 1.96799 1.86041 1.86734 1.87082 1.93505 1.94099 1.95086 1.86977 1.88208 1.88181 1.96035 1.94187 1.94145 1.87112 1.87769 1.86690 1.94494 1.95018 1.94255 1.86560 1.87922 1.87747 3.13457 0.02697 0.00294 -3.10466 -3.13683 0.00704 -0.00389 3.13998 -0.00106 3.10957 3.10050 1.12758 -1.18977 -0.00146 -1.97438 1.99146 0.00325 -3.14039 1.06439 -3.13464 -1.05120 -2.07472 0.00944 2.09288 -0.00129 -1.38342 0.71794 2.75010 2.91155 -1.27028 0.76189 0.83949 2.94086 -1.31017 -1.13674 0.93548 3.09237 0.85844 2.93066 -1.19564 2.92010 -1.29087 0.86603 -1.15683 0.94251 3.03365 3.01161 -1.17223 0.91891 1.02809 3.12744 -1.06460 0.88019 2.98140 -1.19860 3.06207 -1.11990 0.98328 -1.21527 0.88594 2.98912 -3.05735 -0.97081 1.12522 1.00609 3.09263 -1.09453 -0.99473 1.09181 -3.09534 -1.06983 1.00858 3.11284 3.04561 -1.15917 0.94509 1.04850 3.12691 -1.05202 1.04610 -3.13936 -1.05977 3.12723 -1.05823 1.02136 -1.16121 0.93652 3.01611 2.96072 -1.23661 0.86273 0.90127 2.98712 -1.19673 -1.08881 0.99704 3.09638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000510 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.602707e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 8 6 12 13 26 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0795 1.3853 1.3556 1.3806 1.6337 1.34 1.4427 1.3048 1.2385 1.6848 1.6828 1.0936 1.0902 1.0936 1.5367 1.5404 1.5395 1.0962 1.0975 1.1032 1.0967 1.1029 1.0955 1.1036 1.0961 1.0934 1.5397 1.5402 1.5363 1.0958 1.0963 1.1034 1.0953 1.1029 1.0953 1.1034 1.0964 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 8 8 6 5 12 13 26 13 26 26 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 132.0967 121.267 106.6339 104.9299 131.0012 124.04 110.1305 129.3521 120.5173 107.2346 111.0706 106.3269 109.7824 109.36 104.967 106.1271 119.3869 110.8122 107.5141 110.7536 109.3205 109.0923 109.3148 114.9977 108.7569 111.6116 107.3589 107.7797 105.87 111.6513 111.5387 111.7311 107.4882 107.0871 107.0777 110.7674 111.5531 111.6968 108.0409 106.948 107.6286 111.357 110.4475 112.6265 107.6465 107.1175 107.4138 107.5168 115.3267 112.7562 106.594 106.9914 107.1898 110.8699 111.2102 111.776 107.1301 107.8357 107.8202 112.3194 111.2608 111.2365 107.208 107.5842 106.9655 111.4368 111.7365 111.2996 106.8914 107.6719 107.5715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 26 26 26 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 7 6 7 5 8 5 8 5 5 12 13 26 12 13 26 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 27 28 29 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.5988 1.5393 0.1751 -177.8844 -179.7246 0.4081 -0.2248 179.9078 -0.0698 178.1629 177.6477 64.6091 -68.1653 -0.0893 -113.128 114.0976 0.1825 -179.9366 60.9933 -179.5936 -60.2212 -118.8622 0.5509 119.9234 -0.0661 -79.2589 41.1384 157.5722 166.8254 -72.7773 43.6565 48.1051 168.5024 -75.0639 -65.1348 53.5959 177.1747 49.1813 167.912 -68.5092 167.3053 -73.9639 49.6148 -66.283 54.0 173.8139 172.5545 -67.1625 52.6513 58.9064 179.1895 -60.9967 50.4281 170.8191 -68.677 175.439 -64.17 56.3339 -69.6333 50.7578 171.2617 -175.17 -55.6205 64.4741 57.6463 177.1958 -62.7097 -56.9929 62.5566 -177.3488 -61.3015 57.7822 178.3478 174.4953 -66.4209 54.1447 60.0694 179.1532 -60.2812 59.9271 -179.8816 -60.73 179.1688 -60.6399 58.5117 -66.5401 53.6512 172.8028 169.6351 -70.8542 49.4287 51.6357 171.1464 -68.5707 -62.3881 57.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 1 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. 38 1 No pseudopotential on this center. 38 38 38 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 0 184.94879999999995 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0.15344 0.47392 0.00910 0.00827 0.01840 0.01298 0.02094 1.99758 0.81976 0.73481 0.89996 0.71851 0.88034 0.35265 0.48566 0.41944 0.00888 0.00655 0.01207 0.01187 0.01478 1.99683 0.50435 0.51215 0.52715 0.51460 0.21785 0.11903 0.10702 0.10243 0.01293 0.01047 0.00768 0.00970 0.01017 1.99619 0.65967 0.72831 0.64417 0.73602 0.55179 0.33025 0.19631 0.33900 0.00495 0.00801 0.01156 0.00846 0.01094 0.52913 0.31529 0.00432 0.00308 0.00345 0.52464 0.30533 0.00530 0.00164 0.00406 0.52912 0.31518 0.00269 0.00276 0.00541 0.51415 0.77074 0.00112 0.00344 0.00105 1.99747 0.64285 0.64565 0.63923 0.74549 0.58687 0.19235 0.18686 0.36039 0.00605 0.00610 0.00964 0.01039 0.00755 1.99660 0.65414 0.69762 0.70238 0.68586 0.58696 0.33028 0.32120 0.32109 0.01085 0.00216 0.00604 0.01085 0.00353 1.99659 0.65407 0.70152 0.69888 0.68582 0.58623 0.30638 0.35036 0.31318 0.00914 0.00647 0.00365 0.00550 0.00855 1.99660 0.65461 0.70136 0.70133 0.68403 0.58293 0.33522 0.32192 0.31036 0.01183 0.00195 0.00504 0.00863 0.00583 0.52824 0.37507 0.00674 0.00232 0.00244 0.52828 0.38596 0.00267 0.00533 0.00338 0.52808 0.40546 0.00261 0.00224 0.00633 0.52544 0.36571 0.00308 0.00462 0.00355 0.52894 0.41183 0.00229 0.00239 0.00648 0.52709 0.38012 0.00271 0.00577 0.00310 0.52861 0.41092 0.00257 0.00219 0.00639 0.52642 0.37241 0.00327 0.00487 0.00317 0.52820 0.38180 0.00685 0.00234 0.00254 1.99745 0.64295 0.73070 0.63839 0.66196 0.58689 0.32841 0.18520 0.22728 0.01034 0.00610 0.00698 0.00693 0.00940 1.99660 0.65459 0.68942 0.69951 0.69666 0.58443 0.31720 0.34822 0.30494 0.00630 0.01048 0.00498 0.00760 0.00395 1.99659 0.65308 0.68691 0.70601 0.69531 0.58617 0.32622 0.31732 0.33427 0.00551 0.00503 0.00850 0.00784 0.00626 1.99656 0.65408 0.68873 0.70057 0.69710 0.58732 0.31143 0.33454 0.32001 0.00857 0.00678 0.00351 0.01030 0.00431 0.52692 0.37202 0.00281 0.00631 0.00216 0.52587 0.37031 0.00464 0.00360 0.00320 0.52887 0.41361 0.00580 0.00237 0.00298 0.52752 0.38390 0.00242 0.00280 0.00640 0.52787 0.40569 0.00599 0.00217 0.00303 0.52678 0.38099 0.00423 0.00367 0.00374 0.52854 0.40834 0.00553 0.00226 0.00339 0.52886 0.37835 0.00246 0.00283 0.00622 0.52701 0.37107 0.00290 0.00606 0.00232 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 38 C H C N N N B C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.025275 0.122536 0.087783 -0.253820 -0.135662 -0.362870 0.347624 -0.225630 0.144730 0.159034 0.144840 -0.290504 -0.036878 -0.329583 -0.326343 -0.321641 0.085195 0.074385 0.055278 0.097591 0.048056 0.081218 0.049302 0.089862 0.078271 -0.038987 -0.324879 -0.335021 -0.323820 0.089783 0.092383 0.046379 0.076955 0.055262 0.080584 0.051944 0.081279 0.090640 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.268621 -0.258148 -0.255541 -0.233606 -0.215250 0.147123 0.214180 0.217274 0.231666 0.252908 1.803755 1.609632 1.361866 1.095731 1.369772 1.863693 1.253321 1.338510 0.945362 0.978618 6.176811053973D+02 -17.7311 5.3233 -6.2441 19.5376 -183.1912 -94.5557 -124.3491 15.8609 -27.0620 5.1464 -49.1592 39.4763 9.6829 15.8609 -27.0620 5.1464 -1599.6597 -39.9777 -537.2880 -392.4783 28.4717 -272.1069 -478.6651 -13.8635 -160.5517 20.3949 -13437.5449 -1324.7342 -3446.2874 315.2312 -2482.5114 163.3769 195.8530 -2224.6762 228.7473 -2153.3973 -2722.1328 -792.9864 146.2384 -679.3381 85.0998 0 -622.0250395 3.827E-9 4.966E-6 -36.5486593,29.3496275,7.1990318,11.7922081,-20.1199109,3.8261909 C01 [X(C11H23B1N3)] 0.1915902 2.77742 0.2787557 -0.000001996 -0.000006082 0.000011970 0.000000786 -0.000000574 -0.000002917 0.000018057 -0.000004579 -0.000011268 0.000002696 -0.000008787 0.000005888 -0.000004227 0.000000624 -0.000025830 -0.000007961 0.000020026 0.000015169 0.000004624 0.000001536 -0.000009232 -0.000002583 -0.000002141 -0.000002551 0.000000378 -0.000003567 -0.000000016 -0.000003406 0.000000569 -0.000004121 -0.000001763 -0.000003865 -0.000001437 0.000001159 -0.000001959 -0.000002000 -0.000007785 0.000001238 0.000004310 -0.000001265 -0.000001208 -0.000002711 -0.000000848 -0.000000957 -0.000001127 -0.000002601 0.000004908 -0.000001809 -0.000001907 0.000000266 0.000002356 -0.000001186 -0.000002278 0.000002553 -0.000003017 -0.000000386 0.000001018 0.000000218 -0.000001843 0.000000054 -0.000002135 -0.000001917 -0.000001654 -0.000000338 -0.000003467 -0.000000110 -0.000000813 -0.000001827 -0.000000035 0.000001125 -0.000000483 -0.000000434 -0.000001996 -0.000000629 -0.000000024 0.000004327 0.000001716 0.000010074 -0.000000922 0.000001001 -0.000000594 -0.000001862 -0.000001140 0.000001060 -0.000001208 0.000002609 -0.000002341 0.000003217 0.000001817 -0.000000037 0.000003983 0.000000630 0.000001129 0.000003008 0.000001480 0.000001208 0.000000639 0.000001550 0.000002099 0.000000423 0.000002087 0.000002316 -0.000000083 0.000001672 0.000002571 0.000002079 0.000002075 0.000002845 0.000000490 0.000000873 0.000002447 0.000002695 0.000001014 0.000001180 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,8,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,13.2,14.2/rA:38nC3HC3NN2N2B4CHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.9813,1.853,.8597;3.5759,2.6038,1.3579;3.0531,.4696,.8465;1.9283,2.1944,.0772;1.3491,1.0942,-.4224;2.0132,.0673,.0324;4.0609,-.5588,1.6183;1.4152,3.5036,-.2459;2.1708,4.0997,-.7652;.553,3.3661,-.8986;1.1031,4.0317,.6594;3.6895,-1.7014,1.3177;3.8239,-.4479,3.2826;4.4987,.7574,3.9558;2.3126,-.3437,3.5619;4.2995,-1.7193,4.0091;5.5917,.6848,3.9133;4.2119,1.7008,3.4739;4.2205,.8395,5.0201;1.7646,-1.1355,3.0371;2.0925,-.4322,4.639;1.9019,.6115,3.2168;4.0645,-1.6782,5.0865;3.8045,-2.605,3.5946;5.378,-1.8757,3.9206;5.6142,-.3925,.9924;5.5738,-.853,-.4763;6.1726,1.0428,.9883;6.6429,-1.2778,1.7124;5.2772,-1.9054,-.5474;4.8452,-.2723,-1.0541;6.5566,-.745,-.9663;6.228,1.4706,1.9951;7.19,1.0749,.5637;5.5512,1.7085,.3796;7.6067,-1.2943,1.1755;6.8495,-.9173,2.727;6.2898,-2.3125,1.7943; Gaussian 16 GINC-IRENE3682 ZOUBRITL MeQHBtBu-H- ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 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 0 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,8,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,13.2,14.2/rA:38nC3HC3NN2N2B4CHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.9813,1.853,.8597;3.5759,2.6038,1.3579;3.0531,.4696,.8465;1.9283,2.1944,.0772;1.3491,1.0942,-.4224;2.0132,.0673,.0324;4.0609,-.5588,1.6183;1.4152,3.5036,-.2459;2.1708,4.0997,-.7652;.553,3.3661,-.8986;1.1031,4.0317,.6594;3.6895,-1.7014,1.3177;3.8239,-.4479,3.2826;4.4987,.7574,3.9558;2.3126,-.3437,3.5619;4.2995,-1.7193,4.0091;5.5917,.6848,3.9133;4.2119,1.7008,3.4739;4.2205,.8395,5.0201;1.7646,-1.1355,3.037;2.0925,-.4322,4.639;1.9019,.6115,3.2168;4.0645,-1.6782,5.0865;3.8045,-2.605,3.5946;5.378,-1.8757,3.9206;5.6142,-.3925,.9924;5.5738,-.8529,-.4763;6.1726,1.0428,.9883;6.6429,-1.2778,1.7124;5.2772,-1.9054,-.5474;4.8452,-.2723,-1.0541;6.5566,-.745,-.9663;6.228,1.4706,1.9951;7.19,1.0749,.5637;5.5512,1.7085,.3796;7.6067,-1.2943,1.1755;6.8495,-.9173,2.727;6.2898,-2.3125,1.7943; nprocshared=64 mem=60GB oldchk=MeQHBtBu-H-_rough.chk chk=MeQHBtBu-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=2,14=-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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBtBu-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu-H-.chk" 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 8 6 12 13 26 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0795 1.3853 1.3556 1.3806 1.6337 1.34 1.4427 1.3048 1.2385 1.6848 1.6828 1.0936 1.0902 1.0936 1.5367 1.5404 1.5395 1.0962 1.0975 1.1032 1.0967 1.1029 1.0955 1.1036 1.0961 1.0934 1.5397 1.5402 1.5363 1.0958 1.0963 1.1034 1.0953 1.1029 1.0953 1.1034 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 8 8 6 5 12 13 26 13 26 26 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 132.0967 121.267 106.6339 104.9299 131.0012 124.04 110.1305 129.3521 120.5173 107.2346 111.0706 106.3269 109.7824 109.36 104.967 106.1271 119.3869 110.8122 107.5141 110.7536 109.3205 109.0923 109.3148 114.9977 108.7569 111.6116 107.3589 107.7797 105.87 111.6513 111.5387 111.7311 107.4882 107.0871 107.0777 110.7674 111.5531 111.6968 108.0409 106.948 107.6286 111.357 110.4475 112.6265 107.6465 107.1175 107.4138 107.5168 115.3267 112.7562 106.594 106.9914 107.1898 110.8699 111.2102 111.776 107.1301 107.8357 107.8202 112.3194 111.2608 111.2365 107.208 107.5842 106.9655 111.4368 111.7365 111.2996 106.8914 107.6719 107.5715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 26 26 26 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 7 6 7 5 8 5 8 5 5 12 13 26 12 13 26 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 27 28 29 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.5988 1.5393 0.1751 -177.8844 -179.7246 0.4081 -0.2248 179.9078 -0.0698 178.1629 177.6477 64.6091 -68.1653 -0.0893 -113.128 114.0976 0.1825 -179.9366 60.9933 -179.5936 -60.2212 -118.8622 0.5509 119.9234 -0.0661 -79.2589 41.1384 157.5722 166.8254 -72.7773 43.6565 48.1051 168.5024 -75.0639 -65.1348 53.5959 177.1747 49.1813 167.912 -68.5092 167.3053 -73.9639 49.6148 -66.283 54.0 173.8139 172.5545 -67.1625 52.6513 58.9064 179.1895 -60.9967 50.4281 170.8191 -68.677 175.439 -64.17 56.3339 -69.6333 50.7578 171.2617 -175.17 -55.6205 64.4741 57.6463 177.1958 -62.7097 -56.9929 62.5566 -177.3488 -61.3015 57.7822 178.3478 174.4953 -66.4209 54.1447 60.0694 179.1532 -60.2812 59.9271 -179.8816 -60.73 179.1688 -60.6399 58.5117 -66.5401 53.6512 172.8028 169.6351 -70.8542 49.4287 51.6357 171.1464 -68.5707 -62.3881 57.1226 177.4055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00239 0.00242 0.00260 0.00279 0.00304 0.00761 0.00879 0.01110 0.01282 0.01309 0.01678 0.02215 0.02287 0.02666 0.03522 0.04172 0.04320 0.04807 0.05093 0.05259 0.05261 0.05294 0.05345 0.05364 0.05383 0.05402 0.05421 0.05447 0.05450 0.05460 0.05543 0.05626 0.06001 0.06692 0.07022 0.07541 0.07879 0.13307 0.14187 0.14649 0.14762 0.15485 0.15735 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16050 0.16072 0.16123 0.16204 0.17097 0.18805 0.19337 0.20490 0.22101 0.22581 0.23164 0.24511 0.24792 0.27434 0.28533 0.28625 0.28770 0.28936 0.29032 0.29499 0.33286 0.33304 0.33315 0.33344 0.33359 0.33420 0.33769 0.33884 0.34062 0.34101 0.34105 0.34130 0.34136 0.34142 0.34256 0.34340 0.34370 0.34401 0.34603 0.34860 0.35085 0.35944 0.36436 0.39993 0.44668 0.45816 0.52818 0.54334 0.58922 -1.99862772e-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 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 A70 A71 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 D97 2.03697 2.61440 2.55723 2.60209 3.08239 2.52222 2.72910 2.46293 2.33808 3.17996 3.17555 2.06387 2.05805 2.06370 2.90270 2.90915 2.90767 2.06904 2.07159 2.08294 2.07065 2.08236 2.06844 2.08355 2.06945 2.06361 2.90777 2.90941 2.90159 2.06891 2.06990 2.08331 2.06726 2.08234 2.06783 2.08320 2.06930 2.06980 2.30581 2.11531 1.86202 1.83044 2.28367 2.16853 1.92085 2.25349 2.10883 1.87407 1.93739 1.85402 1.91583 1.90946 1.83154 1.85195 2.08521 1.92990 1.87887 1.92901 1.90831 1.90915 1.90820 2.00656 1.89993 1.94832 1.87351 1.88024 1.84731 1.94861 1.94795 1.94314 1.87762 1.87141 1.87107 1.93417 1.94065 1.95088 1.88685 1.86856 1.87965 1.93794 1.92703 1.96631 1.88042 1.87219 1.87646 1.87838 2.01212 1.96795 1.86016 1.86702 1.87029 1.93457 1.94270 1.94474 1.87144 1.88453 1.88295 1.96124 1.93545 1.94232 1.87306 1.88025 1.86733 1.93908 1.95024 1.94261 1.86834 1.88091 1.87916 3.13373 0.02755 0.00286 -3.10332 -3.13586 0.00920 -0.00357 3.14150 -0.00125 3.10793 3.09731 1.12597 -1.19384 -0.00287 -1.97421 1.98916 0.00280 3.14126 1.06539 -3.13419 -1.05122 -2.07240 0.01120 2.09417 -0.00090 -1.38573 0.71622 2.74908 2.91161 -1.26963 0.76323 0.83941 2.94136 -1.30897 -1.13320 0.93959 3.09513 0.86017 2.93296 -1.19469 2.92190 -1.28849 0.86704 -1.16081 0.94136 3.03143 3.00596 -1.17506 0.91501 1.02351 3.12568 -1.06743 0.88450 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0.00010 0.00000 0.00001 0.00033 0.00033 0.00041 0.00026 0.00026 0.00034 0.00036 0.00036 0.00044 -0.00022 -0.00023 -0.00023 -0.00013 -0.00014 -0.00014 -0.00031 -0.00032 -0.00032 -0.00028 -0.00033 -0.00029 -0.00029 -0.00034 -0.00030 -0.00028 -0.00033 -0.00029 0.00015 0.00011 0.00017 0.00017 0.00013 0.00019 0.00029 0.00025 0.00031 -0.00028 -0.00035 -0.00035 -0.00030 -0.00036 -0.00036 -0.00041 -0.00048 -0.00047 2.03694 2.61437 2.55726 2.60200 3.08242 2.52208 2.72908 2.46310 2.33809 3.17980 3.17541 2.06387 2.05806 2.06370 2.90265 2.90912 2.90764 2.06906 2.07160 2.08292 2.07068 2.08233 2.06847 2.08354 2.06947 2.06363 2.90775 2.90937 2.90153 2.06893 2.06991 2.08329 2.06729 2.08231 2.06784 2.08318 2.06934 2.06979 2.30586 2.11527 1.86200 1.83042 2.28347 2.16874 1.92093 2.25346 2.10879 1.87397 1.93744 1.85416 1.91581 1.90941 1.83155 1.85203 2.08508 1.92985 1.87895 1.92898 1.90832 1.90912 1.90823 2.00648 1.89985 1.94833 1.87365 1.88026 1.84733 1.94859 1.94786 1.94322 1.87760 1.87144 1.87108 1.93404 1.94075 1.95087 1.88687 1.86857 1.87966 1.93796 1.92700 1.96634 1.88042 1.87217 1.87647 1.87835 2.01209 1.96791 1.86025 1.86713 1.87020 1.93458 1.94264 1.94481 1.87143 1.88450 1.88298 1.96117 1.93544 1.94236 1.87307 1.88025 1.86735 1.93906 1.95022 1.94267 1.86831 1.88093 1.87915 3.13368 0.02747 0.00301 -3.10320 -3.13599 0.00938 -0.00387 3.14150 -0.00119 3.10801 3.09704 1.12564 -1.19395 -0.00317 -1.97458 1.98902 0.00315 3.14133 1.06541 -3.13413 -1.05111 -2.07206 0.01159 2.09461 -0.00115 -1.38563 0.71639 2.74920 2.91155 -1.26962 0.76320 0.83931 2.94133 -1.30904 -1.13338 0.93949 3.09485 0.86018 2.93306 -1.19477 2.92191 -1.28840 0.86695 -1.16068 0.94140 3.03148 3.00615 -1.17496 0.91512 1.02361 3.12569 -1.06742 0.88483 2.98395 -1.19788 3.06691 -1.11717 0.98419 -1.21166 0.88746 2.98881 -3.06069 -0.97617 1.12205 1.00390 3.08842 -1.09654 -0.99619 1.08833 -3.09663 -1.06887 1.01239 3.11514 3.04649 -1.15543 0.94731 1.05027 3.13153 -1.04891 1.03911 3.13540 -1.07126 3.12202 -1.06488 1.01165 -1.16703 0.92926 3.00578 2.96252 -1.23533 0.86625 0.90097 2.98631 -1.19530 -1.08853 0.99681 3.09839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001537 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.821050e-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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 8 6 12 13 26 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0779 1.3835 1.3532 1.377 1.6311 1.3347 1.4442 1.3033 1.2373 1.6828 1.6804 1.0922 1.0891 1.0921 1.536 1.5395 1.5387 1.0949 1.0962 1.1022 1.0957 1.1019 1.0946 1.1026 1.0951 1.092 1.5387 1.5396 1.5355 1.0948 1.0953 1.1024 1.0939 1.1019 1.0942 1.1024 1.095 1.0953 -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 = 0.0001|-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 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 A70 A71 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 8 8 6 5 12 13 26 13 26 26 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 132.1132 121.1984 106.6856 104.8764 130.8445 124.2474 110.0568 129.1157 120.8272 107.3764 111.0044 106.2273 109.7691 109.4037 104.9397 106.1086 119.4737 110.575 107.6516 110.5244 109.3381 109.3864 109.332 114.9675 108.8581 111.6304 107.3442 107.7296 105.8432 111.647 111.6092 111.3336 107.5794 107.2238 107.2043 110.8199 111.1913 111.7772 108.1088 107.0605 107.6958 111.0357 110.4106 112.6613 107.7402 107.2687 107.5133 107.6231 115.2859 112.755 106.5791 106.9726 107.1596 110.8429 111.3087 111.4251 107.2254 107.9759 107.8852 112.3709 110.8929 111.2868 107.3184 107.7301 106.9898 111.101 111.7408 111.3031 107.0482 107.7682 107.6682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 26 26 26 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 7 6 7 5 8 5 8 5 5 12 13 26 12 13 26 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 27 28 29 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.5497 1.5786 0.1641 -177.807 -179.6716 0.5274 -0.2044 179.9946 -0.0718 178.0714 177.463 64.5135 -68.402 -0.1646 -113.1141 113.9704 0.1607 179.9809 61.0423 -179.5758 -60.2305 -118.7401 0.6418 119.9871 -0.0516 -79.3965 41.0366 157.5104 166.8227 -72.7442 43.7296 48.0946 168.5276 -74.9986 -64.9275 53.8348 177.3376 49.2841 168.0465 -68.4507 167.4125 -73.8252 49.6776 -66.5095 53.9359 173.6881 172.2288 -67.3258 52.4264 58.6431 179.0885 -61.1593 50.6784 170.9487 -68.6568 175.7058 -64.024 56.3706 -69.4434 50.8269 171.2215 -175.3521 -55.9174 64.3017 57.5269 176.9615 -62.8194 -57.0595 62.3752 -177.4057 -61.2252 58.0249 178.5008 174.568 -66.1819 54.294 60.1925 179.4425 -60.0816 59.5282 179.6389 -61.3884 178.8688 -61.0205 57.9522 -66.8827 53.228 172.2007 169.756 -70.7592 49.6524 51.6389 171.1237 -68.4646 -62.3446 57.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 1 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. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 0.000000 1.079539 0.000000 1.385296 2.256002 0.000000 1.355617 2.126554 2.198154 0.000000 2.209901 3.225967 2.214428 1.340003 0.000000 2.193300 3.260825 1.380595 2.129334 1.304765 0.000000 2.749115 3.210134 1.633702 3.808289 3.774987 2.664607 0.000000 2.529722 2.837318 3.616738 1.442742 2.416722 3.499022 5.194000 0.000000 2.888855 2.952984 4.068669 2.097317 3.134621 4.113629 5.563803 1.093625 0.000000 3.358310 3.848554 4.205423 2.053454 2.453980 3.725739 5.834823 1.090183 1.781413 0.000000 2.883555 2.939744 4.065235 2.096543 3.140002 4.115590 5.544475 1.093553 1.781639 1.781292 0.000000 3.653073 4.306869 2.310924 4.451749 4.039889 2.755037 1.238474 5.891423 6.348118 6.358400 6.323884 0.000000 3.445946 3.616481 2.714926 4.566160 4.714866 3.756084 1.684836 5.819479 6.308675 6.536698 5.861005 2.334584 0.000000 3.617773 3.318070 3.440985 4.869814 5.403878 4.695441 2.718119 5.890947 6.235269 6.777860 5.754809 3.695961 1.536667 0.000000 3.545987 3.891130 2.929696 4.328080 4.343990 3.565915 2.623106 5.486830 6.203854 6.062530 5.388042 2.962383 1.540427 2.479265 0.000000 4.941322 5.122564 4.043083 6.033128 6.021476 4.922684 2.668244 7.328117 7.822153 7.998896 7.383149 2.759694 1.539530 2.485216 2.457660 0.000000 4.183648 3.778326 3.987003 5.514944 6.079913 5.314944 3.026092 6.533528 6.727044 7.465427 6.475922 4.006214 2.192268 1.096209 3.454558 2.731027 0.000000 2.893327 2.386902 3.124415 4.122577 4.872835 4.398489 2.927826 4.990792 5.281232 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88459 0.20020 0.24531 0.19828 0.75281 0.46924 0.53315 0.47474 0.45575 0.22622 0.20984 0.29710 0.78431 0.07702 0.16447 0.06301 0.01045 0.01218 0.01562 0.01724 0.01890 0.27207 0.48214 0.05960 -0.04892 0.00879 0.00853 0.00855 1.10467 0.88446 0.20168 0.23081 0.18354 0.77034 0.47891 0.52586 0.44652 0.52366 0.23626 0.18035 0.28596 0.13181 0.15263 0.04047 0.18535 0.01277 0.01318 0.01346 0.02326 0.01533 1.09536 0.89597 0.26891 0.24517 0.27824 0.86440 0.61409 0.57473 0.63139 0.61110 0.38121 0.27815 0.44466 -0.38907 -0.09970 -0.08075 -0.09838 0.00982 0.00572 0.01066 0.01338 0.01328 1.09591 0.89545 0.27369 0.20614 0.25626 0.92725 0.61281 0.50001 0.58031 0.80096 0.37487 0.11857 0.39970 -0.24349 0.07279 0.03030 0.05766 0.00725 0.00693 0.01579 0.01034 0.01830 1.09582 0.89546 0.23067 0.28851 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0.29726 0.33369 0.14855 0.02437 0.00202 0.02354 0.01581 0.00331 0.00887 0.01558 0.00531 1.10435 0.88488 0.21343 0.21499 0.21023 0.73894 0.50761 0.50660 0.49689 0.47764 0.26953 0.35653 0.32832 0.19556 -0.01372 0.03997 0.01504 0.01323 0.00967 0.00515 0.00787 0.01260 1.10435 0.88488 0.21600 0.21413 0.20879 0.73948 0.50765 0.50772 0.49650 0.47302 0.33150 0.29711 0.31277 0.15416 0.00035 -0.00359 0.01979 0.01710 0.00290 0.00737 0.01237 0.00862 0.27417 0.47897 0.10031 -0.00759 0.01258 0.00485 0.00500 0.27408 0.47931 0.11033 0.00404 0.00541 0.01001 0.00665 0.27247 0.48384 0.10141 -0.00524 0.00532 0.00465 0.01153 0.27240 0.47476 0.06454 0.01222 0.00613 0.00881 0.00689 0.27288 0.48645 0.10383 -0.00608 0.00475 0.00498 0.01179 0.27358 0.47971 0.07871 -0.00612 0.00551 0.01082 0.00613 0.27277 0.48662 0.10937 0.00573 0.00528 0.00460 0.01165 0.27287 0.47774 0.07287 -0.01152 0.00647 0.00921 0.00625 0.27467 0.47938 0.10063 0.02166 0.01295 0.00493 0.00528 1.10449 0.88513 0.22305 0.19132 0.19984 0.72514 0.53275 0.47365 0.48869 0.54028 0.36202 0.23319 0.27882 -0.42878 0.04939 -0.10784 -0.13375 0.01735 0.01081 0.01238 0.01225 0.01592 1.10435 0.88487 0.21154 0.21517 0.21169 0.73972 0.49950 0.50739 0.50412 0.47771 0.32819 0.35207 0.27081 0.20223 -0.00002 0.05512 -0.00358 0.00923 0.01529 0.00747 0.01071 0.00563 1.10434 0.88486 0.21025 0.21530 0.21393 0.73745 0.49830 0.51008 0.50344 0.48144 0.33595 0.28504 0.34355 0.17002 0.03847 0.02866 0.01568 0.00778 0.00707 0.01255 0.01173 0.00914 1.10435 0.88489 0.20970 0.21475 0.21418 0.73881 0.49959 0.50762 0.50415 0.47462 0.30683 0.32420 0.31641 0.13952 0.02706 0.00757 -0.01244 0.01233 0.00989 0.00513 0.01514 0.00624 0.27295 0.47898 0.07397 0.00489 0.00567 0.01178 0.00452 0.27278 0.47668 0.06804 -0.02438 0.00883 0.00715 0.00640 0.27277 0.48762 0.10827 0.00532 0.01067 0.00494 0.00589 0.27429 0.47708 0.09888 0.01863 0.00497 0.00570 0.01200 0.27255 0.48371 0.10231 -0.00835 0.01099 0.00454 0.00600 0.27396 0.47543 0.09383 -0.01345 0.00807 0.00715 0.00744 0.27267 0.48531 0.10363 0.00074 0.01015 0.00472 0.00666 0.27423 0.48203 0.10135 0.00152 0.00512 0.00574 0.01165 0.27326 0.47570 0.07588 -0.01168 0.00580 0.01125 0.00476 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 38 C H C N N N B C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -1.214805 0.209245 -0.641251 0.431665 -0.017821 0.020185 0.651576 -0.370405 0.178018 0.190265 0.181416 -0.161622 0.253350 -0.556516 -0.595310 -0.512942 0.131708 0.110179 0.126020 0.154243 0.121406 0.151655 0.103978 0.166112 0.100491 0.313900 -0.609208 -0.625046 -0.510540 0.147245 0.184506 0.104524 0.108448 0.128250 0.147577 0.116132 0.118346 0.165029 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.283762 -0.271995 -0.268788 -0.245977 -0.228315 0.070744 0.081539 0.085953 0.093582 0.099827 1.893278 1.561085 1.360174 1.095202 1.377315 0.124819 0.127100 0.149945 0.117780 0.208343 6.192582006583D+02 -17.4904 5.6576 -6.0290 19.3461 -185.6726 -97.1208 -127.7767 16.6416 -26.5895 5.2795 -48.8159 39.7359 9.0800 16.6416 -26.5895 5.2795 -1635.8451 -36.8557 -552.2014 -403.8434 30.4041 -275.5335 -491.5246 -13.2886 -165.3066 20.3989 -13813.8855 -1365.5802 -3567.7981 327.9745 -2538.9080 177.6760 202.8229 -2286.8728 234.9365 -2223.5392 -2806.1130 -822.5611 147.7514 -700.1893 89.6622 0 -622.1699105 4.233E-9 1.869E-5 -36.2934191,29.5426585,6.7507606,12.3726111,-19.7686168,3.9251947 C01 [X(C11H23B1N3)] 0.2863772 2.907716 0.3631556 0.000032619 -0.000036080 0.000015476 -0.000012455 -0.000007409 -0.000005742 -0.000035376 0.000003225 -0.000037097 -0.000010928 -0.000044290 0.000024783 -0.000037725 0.000099161 -0.000067474 0.000066019 0.000004988 0.000069690 0.000010154 -0.000000369 0.000008138 -0.000012186 -0.000032617 -0.000010360 -0.000000391 -0.000002159 0.000003224 0.000000768 0.000004137 0.000001959 0.000007340 -0.000000247 -0.000001319 0.000004477 0.000004156 0.000009463 0.000005725 0.000013093 0.000011615 -0.000007486 -0.000026192 -0.000002564 0.000005807 -0.000007329 0.000003125 -0.000004615 0.000011212 -0.000004253 0.000009573 0.000001103 -0.000006565 -0.000004643 0.000000241 -0.000006695 0.000003692 0.000002107 -0.000010271 0.000005387 -0.000010217 -0.000004540 -0.000002808 0.000003535 -0.000014596 -0.000004178 0.000006422 -0.000007007 0.000004231 -0.000000691 -0.000007595 -0.000002467 -0.000001852 0.000000604 0.000004708 -0.000003568 0.000001400 0.000011280 0.000008356 -0.000001159 0.000006038 0.000004625 0.000007380 0.000004040 -0.000018394 -0.000002664 -0.000022717 0.000009036 -0.000015199 0.000004976 -0.000002235 -0.000005001 -0.000003389 0.000000944 0.000000688 -0.000005734 -0.000003403 0.000001475 -0.000002575 0.000001621 0.000018668 -0.000012721 -0.000001460 0.000005916 -0.000001576 0.000006364 0.000003963 -0.000009251 0.000004594 0.000004772 0.000002942 0.000005004 0.000009581 0.000003446 0.000004590 0.000008182 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,8,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,13.2,14.2/rA:38nC3HC3NN2N2B4CHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.9795,1.8463,.8602;3.5716,2.5962,1.3593;3.0531,.4649,.8449;1.9284,2.1881,.0795;1.3532,1.0919,-.4194;2.0162,.0646,.032;4.0614,-.5583,1.6175;1.4193,3.5014,-.2394;2.1784,4.0921,-.7568;.5568,3.3719,-.8916;1.1107,4.0234,.6689;3.6909,-1.7003,1.3185;3.8229,-.446,3.2794;4.4967,.76,3.9511;2.3126,-.3427,3.5595;4.2994,-1.7147,4.0079;5.5884,.6856,3.9131;4.212,1.7021,3.4683;4.2117,.8386,5.0129;1.765,-1.1371,3.0402;2.1006,-.4287,4.6374;1.8999,.6105,3.2142;4.0637,-1.6655,5.0838;3.8023,-2.6001,3.5976;5.3764,-1.8716,3.9188;5.6122,-.3925,.9917;5.5736,-.8514,-.4765;6.1703,1.0424,.989;6.6406,-1.2772,1.7109;5.2761,-1.9025,-.5484;4.8497,-.269,-1.0567;6.5592,-.743,-.9584;6.22,1.4717,1.9939;7.1896,1.0668,.5711;5.5562,1.7063,.373;7.6015,-1.2882,1.1707;6.8463,-.918,2.7246;6.2896,-2.3118,1.7897; Gaussian 16 GINC-IRENE3682 ZOUBRITL MeQHBtBu-H- ES64L-G16RevC.01 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 0 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,8,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,13.2,14.2/rA:38nC3HC3NN2N2B4CHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.9795,1.8463,.8602;3.5716,2.5962,1.3593;3.0531,.4649,.8449;1.9284,2.1881,.0795;1.3532,1.0919,-.4194;2.0162,.0646,.032;4.0614,-.5583,1.6175;1.4193,3.5014,-.2394;2.1784,4.0921,-.7568;.5568,3.3719,-.8916;1.1107,4.0234,.6689;3.6909,-1.7003,1.3185;3.8229,-.446,3.2794;4.4967,.76,3.9511;2.3126,-.3427,3.5595;4.2994,-1.7147,4.0079;5.5884,.6856,3.9131;4.212,1.7021,3.4683;4.2117,.8386,5.0129;1.765,-1.1371,3.0402;2.1006,-.4287,4.6374;1.8999,.6105,3.2142;4.0637,-1.6655,5.0838;3.8023,-2.6001,3.5976;5.3764,-1.8716,3.9188;5.6122,-.3925,.9917;5.5736,-.8514,-.4765;6.1703,1.0424,.989;6.6406,-1.2772,1.7109;5.2761,-1.9025,-.5484;4.8497,-.269,-1.0567;6.5592,-.743,-.9584;6.22,1.4717,1.9939;7.1896,1.0668,.5711;5.5562,1.7063,.373;7.6015,-1.2882,1.1707;6.8463,-.918,2.7246;6.2896,-2.3118,1.7897; MeQHBtBu-H- 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 8 6 12 13 26 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0779 1.3835 1.3532 1.377 1.6311 1.3347 1.4442 1.3033 1.2373 1.6828 1.6804 1.0922 1.0891 1.0921 1.536 1.5395 1.5387 1.0949 1.0962 1.1022 1.0957 1.1019 1.0946 1.1026 1.0951 1.092 1.5387 1.5396 1.5355 1.0948 1.0953 1.1024 1.0939 1.1019 1.0942 1.1024 1.095 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 8 8 6 5 12 13 26 13 26 26 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 132.1132 121.1984 106.6856 104.8764 130.8445 124.2474 110.0568 129.1157 120.8272 107.3764 111.0044 106.2273 109.7691 109.4037 104.9397 106.1086 119.4737 110.575 107.6516 110.5244 109.3381 109.3864 109.332 114.9675 108.8581 111.6304 107.3442 107.7296 105.8432 111.647 111.6092 111.3336 107.5794 107.2238 107.2043 110.8199 111.1913 111.7772 108.1088 107.0605 107.6958 111.0357 110.4106 112.6613 107.7402 107.2687 107.5133 107.6231 115.2859 112.755 106.5791 106.9726 107.1596 110.8429 111.3087 111.4251 107.2254 107.9759 107.8852 112.3709 110.8929 111.2868 107.3184 107.7301 106.9898 111.101 111.7408 111.3031 107.0482 107.7682 107.6682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 26 26 26 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 7 6 7 5 8 5 8 5 5 12 13 26 12 13 26 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 14 15 16 27 28 29 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.5497 1.5786 0.1641 -177.807 -179.6716 0.5274 -0.2044 179.9946 -0.0718 178.0714 177.463 64.5135 -68.402 -0.1646 -113.1141 113.9704 0.1607 179.9809 61.0423 -179.5758 -60.2305 -118.7401 0.6418 119.9871 -0.0516 -79.3965 41.0366 157.5104 166.8227 -72.7442 43.7296 48.0946 168.5276 -74.9986 -64.9275 53.8348 177.3376 49.2841 168.0465 -68.4507 167.4125 -73.8252 49.6776 -66.5095 53.9359 173.6881 172.2288 -67.3258 52.4264 58.6431 179.0885 -61.1593 50.6784 170.9487 -68.6568 175.7058 -64.024 56.3706 -69.4434 50.8269 171.2215 -175.3521 -55.9174 64.3017 57.5269 176.9615 -62.8194 -57.0595 62.3752 -177.4057 -61.2252 58.0249 178.5008 174.568 -66.1819 54.294 60.1925 179.4425 -60.0816 59.5282 179.6389 -61.3884 178.8688 -61.0205 57.9522 -66.8827 53.228 172.2007 169.756 -70.7592 49.6524 51.6389 171.1237 -68.4646 -62.3446 57.1402 177.5519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00215 0.00304 0.00378 0.00401 0.00460 0.00595 0.00742 0.00966 0.00978 0.01137 0.01354 0.01723 0.03324 0.03645 0.03837 0.04397 0.04464 0.04482 0.04531 0.04554 0.04582 0.04592 0.04647 0.04657 0.04712 0.04753 0.04767 0.04807 0.04882 0.05093 0.05417 0.05538 0.05884 0.06027 0.06060 0.06344 0.06583 0.10000 0.11224 0.11439 0.11496 0.11523 0.11703 0.11910 0.12234 0.12394 0.12714 0.13209 0.13290 0.13714 0.13902 0.14128 0.14305 0.14427 0.14590 0.14988 0.15180 0.15531 0.15850 0.15924 0.16631 0.16719 0.16892 0.17796 0.18036 0.18266 0.19273 0.20103 0.22163 0.23303 0.26894 0.27113 0.27361 0.27706 0.28017 0.28940 0.30482 0.31247 0.31572 0.31598 0.31681 0.31708 0.31873 0.32228 0.32572 0.33177 0.33204 0.33392 0.33506 0.33630 0.33801 0.33827 0.33880 0.33924 0.34110 0.34227 0.34439 0.34617 0.34867 0.35539 0.37494 0.38835 0.39659 0.39982 0.44991 0.54432 0.55732 Angle between quadratic step and forces= 83.92 degrees. 1 2 3 0.00118940 0.00000270 0.00000000 0.00000259 0.00000003 0.00000003 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 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 A70 A71 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 D97 2.03697 2.61440 2.55723 2.60209 3.08239 2.52222 2.72910 2.46293 2.33808 3.17996 3.17555 2.06387 2.05805 2.06370 2.90270 2.90915 2.90767 2.06904 2.07159 2.08294 2.07065 2.08236 2.06844 2.08355 2.06945 2.06361 2.90777 2.90941 2.90159 2.06891 2.06990 2.08331 2.06726 2.08234 2.06783 2.08320 2.06930 2.06980 2.30581 2.11531 1.86202 1.83044 2.28367 2.16853 1.92085 2.25349 2.10883 1.87407 1.93739 1.85402 1.91583 1.90946 1.83154 1.85195 2.08521 1.92990 1.87887 1.92901 1.90831 1.90915 1.90820 2.00656 1.89993 1.94832 1.87351 1.88024 1.84731 1.94861 1.94795 1.94314 1.87762 1.87141 1.87107 1.93417 1.94065 1.95088 1.88685 1.86856 1.87965 1.93794 1.92703 1.96631 1.88042 1.87219 1.87646 1.87838 2.01212 1.96795 1.86016 1.86702 1.87029 1.93457 1.94270 1.94474 1.87144 1.88453 1.88295 1.96124 1.93545 1.94232 1.87306 1.88025 1.86733 1.93908 1.95024 1.94261 1.86834 1.88091 1.87916 3.13373 0.02755 0.00286 -3.10332 -3.13586 0.00920 -0.00357 3.14150 -0.00125 3.10793 3.09731 1.12597 -1.19384 -0.00287 -1.97421 1.98916 0.00280 3.14126 1.06539 -3.13419 -1.05122 -2.07240 0.01120 2.09417 -0.00090 -1.38573 0.71622 2.74908 2.91161 -1.26963 0.76323 0.83941 2.94136 -1.30897 -1.13320 0.93959 3.09513 0.86017 2.93296 -1.19469 2.92190 -1.28849 0.86704 -1.16081 0.94136 3.03143 3.00596 -1.17506 0.91501 1.02351 3.12568 -1.06743 0.88450 2.98362 -1.19829 3.06664 -1.11743 0.98385 -1.21202 0.88710 2.98838 -3.06047 -0.97594 1.12228 1.00403 3.08856 -1.09641 -0.99588 1.08865 -3.09631 -1.06858 1.01273 3.11543 3.04679 -1.15509 0.94761 1.05056 3.13186 -1.04862 1.03896 3.13529 -1.07143 3.12185 -1.06501 1.01146 -1.16732 0.92900 3.00547 2.96280 -1.23498 0.86660 0.90127 2.98667 -1.19493 -1.08812 0.99729 3.09887 -0.00001 -0.00005 0.00000 -0.00004 -0.00000 -0.00005 -0.00002 0.00007 -0.00001 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00005 0.00003 -0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 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contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 8.19D+01 1.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.11D+01 5.17D-01. 114 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 2.30D-01 5.45D-02. 114 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 2.83D-03 7.51D-03. 114 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 2.58D-05 5.76D-04. 114 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.62D-07 4.46D-05. 111 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.04D-09 3.00D-06. 38 vectors produced by pass 7 Test12= 2.51D-14 1.00D-09 XBig12= 6.24D-12 2.12D-07. 4 vectors produced by pass 8 Test12= 2.51D-14 1.00D-09 XBig12= 3.99D-14 2.13D-08. 2 vectors produced by pass 9 Test12= 2.51D-14 1.00D-09 XBig12= 2.79D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 839 with 117 vectors. Isotropic polarizability for W= 0.000000 205.63 Bohr**3. 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88459 0.20020 0.24531 0.19828 0.75281 0.46924 0.53315 0.47474 0.45575 0.22622 0.20984 0.29710 0.78431 0.07702 0.16447 0.06301 0.01045 0.01218 0.01562 0.01724 0.01890 0.27207 0.48214 0.05960 -0.04892 0.00879 0.00853 0.00855 1.10467 0.88446 0.20168 0.23081 0.18354 0.77034 0.47891 0.52586 0.44652 0.52366 0.23626 0.18035 0.28596 0.13181 0.15263 0.04047 0.18535 0.01277 0.01318 0.01346 0.02326 0.01533 1.09536 0.89597 0.26891 0.24517 0.27824 0.86440 0.61409 0.57473 0.63139 0.61110 0.38121 0.27815 0.44466 -0.38907 -0.09970 -0.08075 -0.09838 0.00982 0.00572 0.01066 0.01338 0.01328 1.09591 0.89545 0.27369 0.20614 0.25626 0.92725 0.61281 0.50001 0.58031 0.80096 0.37487 0.11857 0.39970 -0.24349 0.07279 0.03030 0.05766 0.00725 0.00693 0.01579 0.01034 0.01830 1.09582 0.89546 0.23067 0.28851 0.22699 0.91255 0.53662 0.63995 0.52873 0.80505 0.29794 0.35249 0.36015 -0.12110 -0.01876 -0.05425 -0.04325 0.00740 0.00519 0.01030 0.01029 0.01306 1.13196 0.85504 0.16038 0.16393 0.16139 0.58593 0.36207 0.37196 0.36201 0.12736 0.06530 0.18429 0.05424 -0.33613 -0.03705 0.04923 -0.01620 0.02619 0.02167 0.01537 0.01984 0.01965 1.10432 0.88496 0.22353 0.18985 0.22638 0.73830 0.53093 0.47172 0.53617 0.47668 0.32777 0.17205 0.33756 0.06248 0.02313 -0.01364 0.01745 0.00720 0.01061 0.01595 0.01187 0.01516 0.27211 0.48135 0.04942 -0.00251 0.00852 0.00607 0.00703 0.27074 0.46939 0.04371 0.00411 0.01025 0.00346 0.00808 0.27211 0.48157 0.04874 -0.00547 0.00568 0.00549 0.01046 0.26277 0.52609 0.33495 0.02710 0.00228 0.00632 0.00211 1.10449 0.88514 0.19405 0.19182 0.22817 0.72509 0.47811 0.47378 0.54301 0.54244 0.25005 0.23642 0.38742 -0.37647 -0.09272 -0.18280 0.09012 0.01079 0.01074 0.01617 0.01752 0.01331 1.10435 0.88484 0.21430 0.21451 0.20962 0.73861 0.50493 0.50818 0.49715 0.47532 0.32640 0.29726 0.33369 0.14855 0.02437 0.00202 0.02354 0.01581 0.00331 0.00887 0.01558 0.00531 1.10435 0.88488 0.21343 0.21499 0.21023 0.73894 0.50761 0.50660 0.49689 0.47764 0.26953 0.35653 0.32832 0.19556 -0.01372 0.03997 0.01504 0.01323 0.00967 0.00515 0.00787 0.01260 1.10435 0.88488 0.21600 0.21413 0.20879 0.73948 0.50765 0.50772 0.49650 0.47302 0.33150 0.29711 0.31277 0.15416 0.00035 -0.00359 0.01979 0.01710 0.00290 0.00737 0.01237 0.00862 0.27417 0.47897 0.10031 -0.00759 0.01258 0.00485 0.00500 0.27408 0.47931 0.11033 0.00404 0.00541 0.01001 0.00665 0.27247 0.48384 0.10141 -0.00524 0.00532 0.00465 0.01153 0.27240 0.47476 0.06454 0.01222 0.00613 0.00881 0.00689 0.27288 0.48645 0.10383 -0.00608 0.00475 0.00498 0.01179 0.27358 0.47971 0.07871 -0.00612 0.00551 0.01082 0.00613 0.27277 0.48662 0.10937 0.00573 0.00528 0.00460 0.01165 0.27287 0.47774 0.07287 -0.01152 0.00647 0.00921 0.00625 0.27467 0.47938 0.10063 0.02166 0.01295 0.00493 0.00528 1.10449 0.88513 0.22305 0.19132 0.19984 0.72514 0.53275 0.47365 0.48869 0.54028 0.36202 0.23319 0.27882 -0.42878 0.04939 -0.10784 -0.13375 0.01735 0.01081 0.01238 0.01225 0.01592 1.10435 0.88487 0.21154 0.21517 0.21169 0.73972 0.49950 0.50739 0.50412 0.47771 0.32819 0.35207 0.27081 0.20223 -0.00002 0.05512 -0.00358 0.00923 0.01529 0.00747 0.01071 0.00563 1.10434 0.88486 0.21025 0.21530 0.21393 0.73745 0.49830 0.51008 0.50344 0.48144 0.33595 0.28504 0.34355 0.17002 0.03847 0.02866 0.01568 0.00778 0.00707 0.01255 0.01173 0.00914 1.10435 0.88489 0.20970 0.21475 0.21418 0.73881 0.49959 0.50762 0.50415 0.47462 0.30683 0.32420 0.31641 0.13952 0.02706 0.00757 -0.01244 0.01233 0.00989 0.00513 0.01514 0.00624 0.27295 0.47898 0.07397 0.00489 0.00567 0.01178 0.00452 0.27278 0.47668 0.06804 -0.02438 0.00883 0.00715 0.00640 0.27277 0.48762 0.10827 0.00532 0.01067 0.00494 0.00589 0.27429 0.47708 0.09888 0.01863 0.00497 0.00570 0.01200 0.27255 0.48371 0.10231 -0.00835 0.01099 0.00454 0.00600 0.27396 0.47543 0.09383 -0.01345 0.00807 0.00715 0.00744 0.27267 0.48531 0.10363 0.00074 0.01015 0.00472 0.00666 0.27423 0.48203 0.10135 0.00152 0.00512 0.00574 0.01165 0.27326 0.47570 0.07588 -0.01168 0.00580 0.01125 0.00476 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 38 C H C N N N B C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -1.214805 0.209245 -0.641251 0.431665 -0.017821 0.020184 0.651576 -0.370405 0.178018 0.190265 0.181416 -0.161622 0.253350 -0.556516 -0.595310 -0.512942 0.131708 0.110179 0.126020 0.154243 0.121406 0.151655 0.103978 0.166112 0.100491 0.313900 -0.609208 -0.625046 -0.510540 0.147245 0.184506 0.104524 0.108448 0.128250 0.147578 0.116132 0.118346 0.165029 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 16 26 27 28 29 C C N N N B C C C C C C C C C -1.005560 -0.641251 0.431665 -0.017821 0.020184 0.489953 0.179294 0.253350 -0.188610 -0.168006 -0.142362 0.313900 -0.172933 -0.240771 -0.111033 -1.00000 207.480 -12.819 208.896 9.853 -8.888 200.523 189.859 -0.707 202.440 11.836 0.895 183.214 -19.1184 -0.0008 -0.0005 -0.0004 6.3327 24.1436 65.5165 76.0727 79.9449 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 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2631 75.2703 78.9727 84.7100 101.0033 143.5108 186.8871 201.7515 228.2479 242.9742 249.4111 261.8084 279.7380 281.2747 295.9848 319.2576 324.5383 335.4156 365.0248 367.8900 380.4684 401.7176 415.4403 422.0728 441.3059 490.0494 538.8535 673.5577 689.0516 718.1281 731.6847 775.0567 791.2406 819.7073 861.2758 894.6994 937.3293 942.0350 948.4767 955.9937 958.5774 961.9701 1010.3007 1020.5096 1031.4796 1043.4667 1049.4479 1060.0577 1074.7829 1097.8814 1122.7788 1151.0805 1152.7574 1211.9315 1221.0617 1230.6372 1233.6461 1234.7141 1240.6122 1264.2167 1302.5576 1365.1608 1377.3273 1381.9514 1386.5778 1394.8748 1406.6810 1422.8322 1448.6486 1466.3283 1475.6847 1478.4233 1482.0496 1485.4028 1488.8049 1489.9657 1492.0759 1498.4483 1501.0446 1509.2670 1514.5188 1516.9570 1520.3615 1522.9347 1551.5845 2264.7160 2964.6860 2967.1444 2967.2414 2971.1220 2977.0370 2982.1508 3053.7288 3054.9071 3055.5360 3057.4581 3059.9375 3067.9253 3072.7789 3092.3872 3093.1351 3097.2225 3098.1912 3114.5471 3125.7505 3127.7834 3168.7247 3276.8130 3.3931 2.2524 1.5229 2.5595 2.7096 3.4712 3.5134 2.9558 1.2865 1.8702 1.7098 1.7035 2.1454 1.9167 1.7284 1.1817 1.6100 1.3772 1.7407 1.4890 2.4720 2.2273 2.1314 2.4176 2.2858 2.3160 2.2784 5.3073 4.4682 3.8377 5.6144 2.4011 3.7231 1.7196 2.4443 2.2487 1.4664 1.7365 1.6816 1.3810 1.3921 1.4077 1.4798 1.4922 2.2731 1.6544 1.3854 1.9362 2.7466 1.5074 1.3719 1.3215 1.7162 2.6281 2.3826 2.6227 2.5568 2.4934 2.5716 7.7733 5.0540 5.1656 1.2612 1.2479 1.2362 1.2280 1.2243 1.2140 1.4047 2.5412 1.0638 1.0480 1.0491 1.0471 1.0394 1.0475 1.0525 1.0544 1.0493 1.0535 1.0515 1.0543 1.2511 1.0557 5.0678 1.0860 1.0542 1.0508 1.0532 1.0524 1.0532 1.0536 1.0800 1.0356 1.0809 1.0816 1.0828 1.0821 1.0772 1.1013 1.1001 1.1008 1.0994 1.0992 1.1058 1.0944 1.1021 1.0983 0.0085 0.0075 0.0056 0.0108 0.0163 0.0421 0.0723 0.0709 0.0395 0.0651 0.0627 0.0688 0.0989 0.0893 0.0892 0.0710 0.0999 0.0913 0.1367 0.1187 0.2108 0.2118 0.2167 0.2537 0.2623 0.3277 0.3898 1.4186 1.2499 1.1661 1.7709 0.8498 1.3733 0.6808 1.0683 1.0605 0.7591 0.9079 0.8913 0.7436 0.7537 0.7675 0.8899 0.9156 1.4249 1.0613 0.8990 1.2819 1.8693 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