Gaussian 16 GINC-IRENE5963 PENASFRA me_dibenzofuran_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 232.98829999999992 1 1 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;/rC:1.9042,2.1244,.2147;1.7951,2.5078,-1.1265;1.4449,3.1545,1.0458;1.2413,3.8502,-1.1258;1.0668,4.1456,.2298;.8783,4.815,-2.0607;.5525,5.3451,.6687;.359,6.0308,-1.618;.9958,4.6301,-3.1218;.1903,6.3086,-.2595;.076,6.785,-2.3418;-.2168,7.2635,.0519;2.1987,1.6091,-2.1156;2.1345,1.8605,-3.168;2.6819,.382,-1.69;3.004,-.3471,-2.4265;2.7649,.0582,-.3257;2.3812,.9195,.7111;3.1493,-.9212,-.0572;2.4932,.6109,2.3147;.4213,5.5043,2.1249;3.6406,1.5962,2.9676;3.4481,2.6656,2.7983;3.7178,1.452,4.0546;4.6368,1.3854,2.5497;2.847,-.959,2.6037;3.8364,-1.2444,2.2124;2.8731,-1.1634,3.6827;2.1196,-1.659,2.1679;1.2584,6.6197,2.6621;.8676,7.5612,2.2815;1.205,6.5988,3.7492;2.282,6.4709,2.3255;-1.0054,5.6022,2.5624;-1.0335,5.6305,3.6504;-1.4322,6.5125,2.1466;-1.5365,4.7299,2.1879;.7946,4.6321,2.5166; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_dibenzofuran_prot.log nprocshared=128 mem=30GB chk=me_dibenzofuran_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_dibenzofuran_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3992 1.401 1.3878 1.4521 1.396 1.3383 1.3983 1.3917 1.3769 1.3942 1.0835 1.386 1.4708 1.3969 1.0829 1.0838 1.0839 1.3858 1.0852 1.4047 1.4014 1.0859 1.6369 1.6473 1.635 1.4945 1.4954 1.0265 1.0997 1.0992 1.1007 1.1016 1.0985 1.0996 1.0881 1.0886 1.0877 1.0887 1.088 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 0.1585 -179.6993 179.9066 0.0488 -0.1335 -179.896 -0.2978 178.3461 179.4211 -1.935 -0.1191 179.9537 179.7049 -0.2223 -179.9326 0.1853 0.2599 -179.6222 0.0544 179.9801 0.0408 -179.8857 179.9853 0.0587 179.9492 -0.0856 0.0293 179.9945 179.9997 -0.2952 -0.0813 179.6238 -0.0953 179.9443 179.9393 -0.0211 0.0147 -179.9468 -179.6651 0.3734 117.6833 -114.0288 1.6714 -62.6282 65.6597 -178.6401 0.0731 -179.9649 -179.9662 -0.0042 179.8421 -0.1454 -0.0398 179.9727 -0.1349 179.7889 179.8775 -0.1987 0.3343 -178.2493 -179.5896 1.8269 -66.988 170.4962 111.4467 -11.0691 56.8195 177.5306 -63.5765 179.9058 -59.3832 59.5098 63.9094 -177.3511 -57.3129 -57.5418 61.1977 -178.7641 66.8317 -173.1704 -53.0373 -61.5024 58.4956 178.6287 -178.5854 -58.5875 61.5456 175.1283 -64.7506 55.0016 -56.3781 63.743 -176.5048 60.7861 -179.0928 -59.3406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00168 0.00387 0.00454 0.01069 0.01230 0.01338 0.01599 0.01708 0.01758 0.01953 0.02046 0.02079 0.02092 0.02148 0.02157 0.02166 0.02171 0.02191 0.02199 0.02222 0.02281 0.02419 0.02677 0.03749 0.03916 0.04889 0.05199 0.05452 0.06026 0.06047 0.06059 0.06092 0.06174 0.06481 0.07063 0.13171 0.13801 0.14529 0.15079 0.15623 0.15911 0.15957 0.15994 0.16001 0.16021 0.16032 0.16086 0.16105 0.16138 0.16146 0.16212 0.16423 0.16609 0.17700 0.19449 0.20331 0.21379 0.22045 0.22144 0.22922 0.23308 0.23809 0.24474 0.24816 0.24990 0.25547 0.25878 0.27876 0.30077 0.33267 0.33384 0.33544 0.33710 0.33766 0.33795 0.34018 0.34637 0.34973 0.35042 0.35092 0.35098 0.35173 0.35233 0.35386 0.35394 0.35525 0.35581 0.35640 0.35713 0.36012 0.36287 0.37249 0.39879 0.41392 0.43447 0.43754 0.44329 0.45094 0.45892 0.45970 0.46378 0.46647 0.47787 0.48010 0.51064 0.52760 0.62771 -1.79369471e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.64164 2.61854 2.63221 2.74451 2.63131 2.55585 2.63459 2.62857 2.60530 2.62875 2.04645 2.61799 2.77877 2.63855 2.04568 2.04722 2.04780 2.61975 2.04701 2.64055 2.65256 2.04868 2.97816 2.97676 2.96536 2.83153 2.83197 1.93589 2.06611 2.07922 2.06481 2.08005 2.06770 2.06342 2.05572 2.05685 2.05535 2.05681 2.05607 2.05511 1.92727 2.18558 2.17023 1.85460 2.08069 2.34788 1.85109 1.82010 2.38762 2.07546 1.97171 2.17454 2.13694 2.07358 2.11034 2.09926 2.07296 2.05979 2.15043 2.12267 2.08792 2.07259 2.08474 2.11007 2.08838 2.11066 2.05959 2.11293 2.08933 2.10952 2.08431 2.15427 2.06098 2.06787 1.97656 2.18103 2.12511 2.10788 2.09800 2.07717 1.96366 1.96324 1.84297 1.95716 1.86323 1.86388 1.98363 1.87366 1.96802 1.85340 1.90978 1.86770 1.86868 1.94737 2.02684 1.83906 1.87050 1.90018 1.89502 1.89245 1.89066 1.92483 1.92597 1.93384 1.89172 1.89616 1.89076 1.92581 1.93501 1.92333 0.00486 -3.14022 3.13123 -0.01384 -0.00595 -3.13248 0.00327 3.11187 3.12759 -0.04699 -0.00184 3.14148 -3.13917 0.00415 -3.13488 0.00877 0.00202 -3.13751 0.00481 -3.13735 -0.00186 3.14029 3.13838 -0.00265 -3.14079 0.00082 0.00272 -3.13886 -3.14053 0.00022 0.00044 3.14119 -0.00070 3.13931 3.14087 -0.00231 0.00163 -3.13869 -3.13907 0.00379 2.05471 -1.99784 0.02871 -1.08777 1.14287 -3.11376 -0.00152 3.13883 -3.14154 -0.00120 -3.14145 0.00573 0.00221 -3.13380 -0.01715 3.13632 3.13001 0.00029 0.01217 -3.09763 -3.14134 0.03205 -0.25468 2.90500 2.85127 -0.27224 -0.65462 1.38947 -2.84100 2.46910 -1.76999 0.28272 1.69167 -2.58775 -0.39649 -1.43216 0.57161 2.76287 1.14839 -3.04328 -0.94345 -1.08545 1.00607 3.10589 -3.12100 -1.02948 1.07035 3.03335 -1.15691 0.93248 -1.01578 1.07715 -3.11664 1.01938 3.11231 -1.08148 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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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-0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00012 0.00018 0.00008 0.00015 -0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00006 -0.00110 -0.00100 -0.00094 -0.00104 -0.00093 -0.00088 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 2.64164 2.61854 2.63221 2.74451 2.63131 2.55585 2.63458 2.62857 2.60530 2.62875 2.04645 2.61799 2.77877 2.63855 2.04568 2.04722 2.04780 2.61975 2.04701 2.64055 2.65256 2.04868 2.97816 2.97676 2.96536 2.83153 2.83197 1.93589 2.06611 2.07922 2.06481 2.08006 2.06769 2.06343 2.05572 2.05685 2.05535 2.05681 2.05607 2.05511 1.92726 2.18558 2.17024 1.85460 2.08069 2.34788 1.85110 1.82010 2.38763 2.07546 1.97170 2.17454 2.13694 2.07358 2.11034 2.09926 2.07296 2.05979 2.15043 2.12267 2.08792 2.07259 2.08474 2.11007 2.08838 2.11065 2.05960 2.11293 2.08933 2.10952 2.08432 2.15427 2.06098 2.06787 1.97656 2.18104 2.12511 2.10788 2.09794 2.07722 1.96367 1.96324 1.84296 1.95717 1.86323 1.86387 1.98363 1.87367 1.96802 1.85341 1.90978 1.86770 1.86865 1.94748 2.02676 1.83911 1.87043 1.90020 1.89503 1.89245 1.89065 1.92483 1.92597 1.93384 1.89172 1.89616 1.89075 1.92581 1.93501 1.92333 0.00486 -3.14021 3.13125 -0.01383 -0.00595 -3.13249 0.00325 3.11183 3.12758 -0.04703 -0.00185 3.14148 -3.13918 0.00415 -3.13488 0.00877 0.00203 -3.13751 0.00480 -3.13736 -0.00185 3.14030 3.13839 -0.00265 -3.14080 0.00082 0.00271 -3.13885 -3.14053 0.00020 0.00044 3.14117 -0.00070 3.13931 3.14087 -0.00231 0.00163 -3.13870 -3.13905 0.00380 2.05474 -1.99780 0.02875 -1.08775 1.14289 -3.11375 -0.00151 3.13883 -3.14154 -0.00119 -3.14145 0.00572 0.00220 -3.13382 -0.01714 3.13632 3.13001 0.00029 0.01217 -3.09760 -3.14133 0.03208 -0.25456 2.90518 2.85135 -0.27209 -0.65462 1.38948 -2.84099 2.46904 -1.77005 0.28266 1.69057 -2.58875 -0.39743 -1.43319 0.57068 2.76199 1.14838 -3.04329 -0.94347 -1.08546 1.00605 3.10588 -3.12101 -1.02949 1.07033 3.03330 -1.15696 0.93243 -1.01582 1.07712 -3.11668 1.01934 3.11227 -1.08152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002224 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.697651e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3979 1.3857 1.3929 1.4523 1.3924 1.3525 1.3942 1.391 1.3787 1.3911 1.0829 1.3854 1.4705 1.3963 1.0825 1.0833 1.0836 1.3863 1.0832 1.3973 1.4037 1.0841 1.576 1.5752 1.5692 1.4984 1.4986 1.0244 1.0933 1.1003 1.0927 1.1007 1.0942 1.0919 1.0878 1.0884 1.0876 1.0884 1.088 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.4242 125.2244 124.3453 106.2608 119.215 134.5239 106.0598 104.2838 136.8008 118.9153 112.9704 124.5918 122.4378 118.8076 120.9136 120.2788 118.7721 118.0173 123.2106 121.6203 119.6291 118.7505 119.4467 120.8981 119.6552 120.9316 118.006 121.0622 119.71 120.8668 119.4224 123.4305 118.0856 118.4805 113.2483 124.9639 121.7601 120.7726 120.2065 119.013 112.5092 112.4854 105.5942 112.1371 106.7554 106.7923 113.6539 107.3527 112.7591 106.1922 109.4223 107.0113 107.0672 111.5762 116.1294 105.3703 107.1716 108.8725 108.5766 108.4295 108.3267 110.2847 110.3498 110.8008 108.3878 108.642 108.3323 110.3407 110.8678 110.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 0.2784 -179.9211 179.4064 -0.793 -0.3407 -179.478 0.1872 178.2971 179.1975 -2.6926 -0.1055 179.9935 -179.8613 0.2376 -179.6155 0.5026 0.116 -179.7659 0.2757 -179.757 -0.1065 179.9254 179.8161 -0.152 -179.9538 0.0472 0.1557 -179.8432 -179.9393 0.0124 0.025 179.9768 -0.0403 179.8689 179.9586 -0.1321 0.0937 -179.8338 -179.8554 0.2171 117.7262 -114.468 1.6451 -62.3244 65.4815 -178.4054 -0.0868 179.8415 -179.9969 -0.0685 -179.9919 0.328 0.1264 -179.5537 -0.9824 179.6977 179.3366 0.0167 0.6972 -177.4811 -179.9855 1.8362 -14.592 166.4443 163.3655 -15.5982 -37.5068 79.611 -162.7771 141.4691 -101.4131 16.1988 96.9254 -148.2673 -22.7175 -82.0565 32.7508 158.3007 65.7979 -174.3671 -54.056 -62.1916 57.6435 177.9546 -178.8199 -58.9848 61.3263 173.7982 -66.2859 53.4274 -58.1998 61.7161 -178.5706 58.4063 178.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 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 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 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 6 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 0 232.98829999999992 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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 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|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 1.10462 0.88445 0.19154 0.20969 0.21681 0.76851 0.47560 0.49342 0.50044 0.45190 0.30109 0.09005 0.12933 0.20227 0.05267 -0.08499 0.49004 0.02221 0.01938 0.03825 0.01856 0.01750 1.10430 0.88474 0.19028 0.21846 0.23757 0.75252 0.48230 0.51332 0.53213 0.36239 0.34787 0.20925 0.17035 -1.03859 -0.10803 -0.11932 -0.05231 0.02091 0.01229 0.01767 0.01142 0.01099 1.08452 0.90855 0.34795 0.28303 0.33793 0.99394 0.73045 0.62619 0.71643 0.86896 0.56647 0.40042 0.48971 -0.13052 -0.07185 -0.09735 -0.10464 0.00280 0.00313 0.00661 0.00228 0.00224 1.10434 0.88468 0.18734 0.22254 0.23403 0.75647 0.47358 0.51918 0.52883 0.38077 0.33891 0.24113 0.15899 -0.85694 -0.08412 -0.07883 -0.04760 0.02228 0.01098 0.01735 0.01257 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0.00882 0.27008 0.48767 0.02086 -0.02765 0.00728 0.01329 0.00508 1.10444 0.88466 0.17651 0.22605 0.23366 0.75800 0.44221 0.51795 0.52674 0.46641 0.31092 0.18487 0.22450 0.12158 0.02358 -0.02140 0.15902 0.01551 0.00770 0.01740 0.00975 0.00938 0.27057 0.49288 0.01910 -0.02755 0.00556 0.00486 0.01447 1.10439 0.88472 0.18059 0.22422 0.23465 0.75384 0.45180 0.51203 0.52856 0.45053 0.33767 0.22723 0.20891 0.24936 0.02083 0.07815 0.03744 0.01352 0.00910 0.02001 0.00749 0.00719 0.27151 0.48970 0.00948 -0.05619 0.00611 0.00903 0.00952 1.10450 0.88464 0.17075 0.22181 0.23775 0.76202 0.42860 0.51095 0.53262 0.46033 0.33465 0.27304 0.15578 -0.18547 0.02080 0.00404 -0.05325 0.01907 0.01226 0.01658 0.00559 0.00641 1.10440 0.88474 0.17815 0.21438 0.24437 0.74878 0.45386 0.50064 0.56460 0.49004 0.34270 0.21550 0.18978 0.07760 -0.04952 -0.14258 -0.03239 0.01424 0.00552 0.01644 0.00939 0.00949 0.27272 0.48450 0.03338 -0.03600 0.00698 0.01298 0.00482 1.13282 0.85400 0.03922 0.21365 0.19874 0.66332 0.11356 0.43891 0.41902 0.31252 0.05835 0.05347 0.02861 0.06078 0.00458 -0.04781 0.03450 0.03173 0.01539 0.03804 0.01647 0.01568 1.09542 0.89598 0.25962 0.26691 0.25671 0.85815 0.61035 0.61635 0.60565 0.68534 0.39570 0.43081 0.37877 -0.37907 -0.04723 0.00083 0.03994 0.00869 0.00824 0.00692 0.00675 0.00817 1.10421 0.88489 0.20647 0.22226 0.22273 0.72347 0.49509 0.52315 0.52479 0.52060 0.36095 0.36745 0.37896 0.14605 -0.00012 -0.02482 0.01062 0.00781 0.00524 0.00627 0.00828 0.00322 0.26885 0.47762 0.07011 0.00447 0.00616 0.01163 0.00651 0.26333 0.48520 0.05355 0.00470 0.01176 0.00644 0.00651 0.26935 0.47619 0.04816 -0.00020 0.00675 0.00602 0.01087 1.10419 0.88492 0.20883 0.22851 0.21531 0.72258 0.50063 0.53892 0.50686 0.52145 0.38061 0.34369 0.37687 0.17462 0.00195 -0.02825 -0.00579 0.00825 0.00266 0.00877 0.00890 0.00183 0.26174 0.48167 0.02348 0.00210 0.01276 0.00670 0.00533 0.26725 0.47782 0.05081 0.00332 0.00600 0.00636 0.01180 0.26967 0.47894 0.07032 0.01250 0.00612 0.01004 0.00819 1.10440 0.88480 0.21324 0.19067 0.23143 0.74227 0.51132 0.47087 0.54547 0.54237 0.27592 0.20200 0.33205 0.09107 -0.02280 -0.03509 0.04089 0.01441 0.00651 0.00742 0.01079 0.01552 0.27044 0.46476 0.00203 0.00389 0.00530 0.01074 0.00592 0.26988 0.46819 0.00680 0.00280 0.00422 0.00367 0.01401 0.26923 0.46975 -0.00798 0.00398 0.01255 0.00350 0.00584 1.10440 0.88479 0.17300 0.23667 0.22560 0.74261 0.43765 0.55530 0.53457 0.54009 0.14664 0.35289 0.31087 0.10273 -0.03822 -0.01679 0.04178 0.01404 0.01065 0.00475 0.01377 0.01144 0.26990 0.46811 0.00618 0.00282 0.00289 0.00498 0.01402 0.27030 0.46477 -0.00055 0.00290 0.00546 0.01089 0.00557 0.26929 0.46949 -0.00584 0.00164 0.00621 0.01071 0.00498 0.26415 0.37323 -0.07452 -0.06043 0.00993 0.01835 0.00955 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 C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H -0.593353 1.239484 0.032730 0.960824 -0.804530 -0.465599 -0.276093 -0.346834 0.213047 -0.299145 0.274392 0.223385 -0.399437 0.220109 -0.542237 0.260837 0.076525 -0.040128 0.220622 0.304471 -0.009005 -0.697582 0.154651 0.168502 0.182865 -0.706297 0.206226 0.176638 0.144201 -0.375536 0.236918 0.230434 0.243127 -0.389231 0.231094 0.240660 0.243523 0.459741 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.433769 -0.429080 -0.406277 -0.367547 -0.359711 -0.050902 -0.023421 -0.009730 -0.001531 0.005108 1.402057 1.278563 1.222278 1.422434 1.227036 1.236048 1.248042 0.290880 1.450026 0.270170 7.724151806166D+02 3.6362 24.6564 6.9148 25.8645 -101.2968 43.8539 -71.3867 6.6923 2.5289 45.4988 -58.3536 86.7971 -28.4435 6.6923 2.5289 45.4988 -512.9274 -58.8139 -117.7130 -121.9177 -332.4997 -33.2245 -148.0276 -156.5560 228.3801 28.0854 -2696.2219 -4183.9134 -2118.7673 -841.8910 -276.4372 -476.7604 1246.1499 -342.2518 -205.5391 -2054.5550 -805.2614 -1081.9416 -67.8821 91.0899 -196.2123 0 -775.7494318 5.259E-9 3.825E-6 -43.3844648,64.5315075,-21.1470426,4.9755641,1.8801789,33.8272455 C01 [X(C16H19B1N1O1)] -1.5219407 3.635978 1.7234675 0.000001322 -0.000000560 0.000002799 0.000003955 -0.000001770 0.000000671 0.000000202 -0.000000077 -0.000001446 0.000004552 -0.000000970 -0.000000892 0.000000803 0.000000740 -0.000001503 0.000006750 -0.000001527 -0.000002783 0.000001101 0.000000135 -0.000003407 0.000005503 -0.000001263 -0.000004664 0.000008494 -0.000002539 -0.000002629 0.000003121 -0.000000157 -0.000004924 0.000007613 -0.000001530 -0.000005963 0.000002937 -0.000000110 -0.000006936 0.000005051 -0.000001679 0.000002365 0.000008069 -0.000002885 0.000001768 0.000004965 -0.000002896 0.000004695 0.000005874 -0.000002852 0.000005268 0.000001441 -0.000000986 0.000004140 0.000000033 -0.000003054 0.000002565 0.000000928 -0.000001208 0.000006270 -0.000003728 0.000001987 0.000004903 -0.000002242 0.000001537 -0.000003509 -0.000007537 0.000001447 0.000003971 -0.000003917 0.000000070 0.000004045 -0.000005209 0.000001643 0.000001963 -0.000007289 0.000001427 0.000005348 -0.000002131 0.000002333 0.000006193 -0.000005312 -0.000001198 0.000008361 -0.000006475 0.000000794 0.000006171 -0.000004311 0.000000075 0.000006020 -0.000002561 0.000001847 -0.000002023 -0.000000591 0.000001121 -0.000003989 -0.000004446 0.000001951 -0.000002558 -0.000001472 0.000000351 -0.000000533 -0.000002819 0.000001574 -0.000006298 -0.000004845 0.000002534 -0.000006227 -0.000002115 0.000002136 -0.000008022 -0.000002717 0.000002117 -0.000007079 -0.000002997 0.000001442 -0.000002132 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;/rC:2.0241,2.1158,.1629;1.7634,2.4689,-1.1643;1.6251,3.1288,1.02;1.1685,3.7931,-1.1235;1.1263,4.1096,.2336;.682,4.715,-2.0446;.6225,5.3056,.6987;.173,5.923,-1.5789;.6966,4.5016,-3.1062;.1397,6.2268,-.2165;-.2071,6.651,-2.2842;-.2614,7.1784,.1108;2.093,1.5775,-2.182;1.9088,1.8252,-3.2208;2.6608,.364,-1.8259;2.9281,-.3501,-2.5954;2.888,.0449,-.4846;2.5868,.9112,.5781;3.3298,-.9185,-.2569;2.9132,.5347,2.0732;.6246,5.5381,2.1507;2.9359,1.6394,3.1959;3.3505,2.5947,2.863;1.892,1.8402,3.4798;3.4558,1.3128,4.0998;3.2451,-.9497,2.4591;4.3419,-1.0395,2.484;2.9117,-1.1856,3.4742;2.8741,-1.7181,1.7779;1.4732,6.709,2.5429;1.0246,7.6134,2.1376;1.5087,6.7597,3.6296;2.469,6.5632,2.1304;-.7593,5.6282,2.7187;-.6822,5.6887,3.8027;-1.2401,6.5205,2.3233;-1.3107,4.7401,2.4186;1.0598,4.7069,2.562; Gaussian 16 GINC-IRENE5963 PENASFRA me_dibenzofuran_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;/rC:2.0241,2.1158,.1629;1.7634,2.4689,-1.1643;1.6251,3.1288,1.02;1.1685,3.7931,-1.1235;1.1263,4.1096,.2336;.682,4.715,-2.0446;.6225,5.3056,.6987;.173,5.923,-1.5789;.6966,4.5016,-3.1062;.1397,6.2268,-.2165;-.2071,6.651,-2.2842;-.2614,7.1784,.1108;2.093,1.5775,-2.182;1.9088,1.8252,-3.2208;2.6608,.364,-1.8259;2.9281,-.3501,-2.5954;2.888,.0449,-.4846;2.5868,.9112,.5781;3.3298,-.9185,-.2569;2.9132,.5347,2.0732;.6246,5.5381,2.1507;2.9359,1.6394,3.1959;3.3505,2.5947,2.863;1.892,1.8402,3.4798;3.4558,1.3128,4.0998;3.2451,-.9497,2.4591;4.3419,-1.0395,2.484;2.9117,-1.1856,3.4742;2.8741,-1.7181,1.7779;1.4732,6.709,2.5429;1.0246,7.6134,2.1376;1.5087,6.7597,3.6296;2.469,6.5632,2.1304;-.7593,5.6282,2.7187;-.6822,5.6887,3.8027;-1.2401,6.5205,2.3233;-1.3107,4.7401,2.4186;1.0598,4.7069,2.562; me_dibenzofuran_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3979 1.3857 1.3929 1.4523 1.3924 1.3525 1.3942 1.391 1.3787 1.3911 1.0829 1.3854 1.4705 1.3963 1.0825 1.0833 1.0836 1.3863 1.0832 1.3973 1.4037 1.0841 1.576 1.5752 1.5692 1.4984 1.4986 1.0244 1.0933 1.1003 1.0927 1.1007 1.0942 1.0919 1.0878 1.0884 1.0876 1.0884 1.088 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.4242 125.2244 124.3453 106.2608 119.215 134.5239 106.0598 104.2838 136.8008 118.9153 112.9704 124.5918 122.4378 118.8076 120.9136 120.2788 118.7721 118.0173 123.2106 121.6203 119.6291 118.7505 119.4467 120.8981 119.6552 120.9316 118.006 121.0622 119.71 120.8668 119.4224 123.4305 118.0856 118.4805 113.2483 124.9639 121.7601 120.7726 120.2065 119.013 112.5092 112.4854 105.5942 112.1371 106.7554 106.7923 113.6539 107.3527 112.7591 106.1922 109.4223 107.0113 107.0672 111.5762 116.1294 105.3703 107.1716 108.8725 108.5766 108.4295 108.3267 110.2847 110.3498 110.8008 108.3878 108.642 108.3323 110.3407 110.8678 110.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 0.2784 -179.9211 179.4064 -0.793 -0.3407 -179.478 0.1872 178.2971 179.1975 -2.6926 -0.1055 179.9935 -179.8613 0.2376 -179.6155 0.5026 0.116 -179.7659 0.2757 -179.757 -0.1065 179.9254 179.8161 -0.152 -179.9538 0.0472 0.1557 -179.8432 -179.9393 0.0124 0.025 179.9768 -0.0403 179.8689 179.9586 -0.1321 0.0937 -179.8338 -179.8554 0.2171 117.7262 -114.468 1.6451 -62.3244 65.4815 -178.4054 -0.0868 179.8415 -179.9969 -0.0685 -179.9919 0.328 0.1264 -179.5537 -0.9824 179.6977 179.3366 0.0167 0.6972 -177.4811 -179.9855 1.8362 -14.592 166.4443 163.3655 -15.5982 -37.5068 79.611 -162.7771 141.4691 -101.4131 16.1988 96.9254 -148.2673 -22.7175 -82.0565 32.7508 158.3007 65.7979 -174.3671 -54.056 -62.1916 57.6435 177.9546 -178.8199 -58.9848 61.3263 173.7982 -66.2859 53.4274 -58.1998 61.7161 -178.5706 58.4063 178.3223 -61.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00207 0.00334 0.00422 0.00833 0.00974 0.01051 0.01308 0.01554 0.01640 0.01708 0.01840 0.01923 0.02015 0.02067 0.02126 0.02396 0.02479 0.02561 0.02784 0.02894 0.03025 0.03104 0.03241 0.03911 0.04108 0.04393 0.04568 0.04715 0.04772 0.04813 0.05065 0.05179 0.05184 0.05199 0.05644 0.09705 0.10581 0.10843 0.10905 0.10994 0.11222 0.11503 0.11582 0.12059 0.12247 0.12421 0.12554 0.13128 0.13830 0.15035 0.15322 0.15491 0.15761 0.16121 0.17656 0.17776 0.18372 0.18716 0.19330 0.19378 0.19451 0.19517 0.20863 0.21774 0.23075 0.23904 0.24952 0.25763 0.25998 0.27267 0.28162 0.30784 0.31251 0.32333 0.32688 0.32888 0.33125 0.33918 0.34147 0.34445 0.34552 0.35124 0.35344 0.35373 0.35499 0.35568 0.35805 0.36033 0.36183 0.36413 0.36458 0.36531 0.36668 0.36845 0.37100 0.38641 0.39538 0.42481 0.42923 0.43866 0.45720 0.46854 0.47134 0.49167 0.50543 0.51979 0.56599 Angle between quadratic step and forces= 75.49 degrees. 1 2 0.00021260 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.64164 2.61854 2.63221 2.74451 2.63131 2.55585 2.63459 2.62857 2.60530 2.62875 2.04645 2.61799 2.77877 2.63855 2.04568 2.04722 2.04780 2.61975 2.04701 2.64055 2.65256 2.04868 2.97816 2.97676 2.96536 2.83153 2.83197 1.93589 2.06611 2.07922 2.06481 2.08005 2.06770 2.06342 2.05572 2.05685 2.05535 2.05681 2.05607 2.05511 1.92727 2.18558 2.17023 1.85460 2.08069 2.34788 1.85109 1.82010 2.38762 2.07546 1.97171 2.17454 2.13694 2.07358 2.11034 2.09926 2.07296 2.05979 2.15043 2.12267 2.08792 2.07259 2.08474 2.11007 2.08838 2.11066 2.05959 2.11293 2.08933 2.10952 2.08431 2.15427 2.06098 2.06787 1.97656 2.18103 2.12511 2.10788 2.09800 2.07717 1.96366 1.96324 1.84297 1.95716 1.86323 1.86388 1.98363 1.87366 1.96802 1.85340 1.90978 1.86770 1.86868 1.94737 2.02684 1.83906 1.87050 1.90018 1.89502 1.89245 1.89066 1.92483 1.92597 1.93384 1.89172 1.89616 1.89076 1.92581 1.93501 1.92333 0.00486 -3.14022 3.13123 -0.01384 -0.00595 -3.13248 0.00327 3.11187 3.12759 -0.04699 -0.00184 3.14148 -3.13917 0.00415 -3.13488 0.00877 0.00202 -3.13751 0.00481 -3.13735 -0.00186 3.14029 3.13838 -0.00265 -3.14079 0.00082 0.00272 -3.13886 -3.14053 0.00022 0.00044 3.14119 -0.00070 3.13931 3.14087 -0.00231 0.00163 -3.13869 -3.13907 0.00379 2.05471 -1.99784 0.02871 -1.08777 1.14287 -3.11376 -0.00152 3.13883 -3.14154 -0.00120 -3.14145 0.00573 0.00221 -3.13380 -0.01715 3.13632 3.13001 0.00029 0.01217 -3.09763 -3.14134 0.03205 -0.25468 2.90500 2.85127 -0.27224 -0.65462 1.38947 -2.84100 2.46910 -1.76999 0.28272 1.69167 -2.58775 -0.39649 -1.43216 0.57161 2.76287 1.14839 -3.04328 -0.94345 -1.08545 1.00607 3.10589 -3.12100 -1.02948 1.07035 3.03335 -1.15691 0.93248 -1.01578 1.07715 -3.11664 1.01938 3.11231 -1.08148 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00010 -0.00007 0.00004 -0.00006 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00010 0.00016 0.00007 0.00013 -0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00005 -0.00095 -0.00085 -0.00081 -0.00089 -0.00080 -0.00075 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00010 -0.00007 0.00004 -0.00006 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00010 0.00016 0.00007 0.00013 -0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00005 -0.00095 -0.00085 -0.00081 -0.00089 -0.00080 -0.00075 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.64164 2.61854 2.63221 2.74451 2.63131 2.55585 2.63458 2.62857 2.60530 2.62875 2.04645 2.61799 2.77877 2.63855 2.04568 2.04722 2.04780 2.61975 2.04701 2.64055 2.65256 2.04868 2.97816 2.97676 2.96537 2.83153 2.83197 1.93589 2.06611 2.07922 2.06481 2.08006 2.06769 2.06343 2.05572 2.05685 2.05535 2.05681 2.05607 2.05511 1.92726 2.18558 2.17024 1.85460 2.08069 2.34788 1.85110 1.82010 2.38762 2.07546 1.97170 2.17454 2.13694 2.07358 2.11034 2.09926 2.07296 2.05979 2.15043 2.12267 2.08792 2.07259 2.08474 2.11007 2.08838 2.11066 2.05959 2.11293 2.08933 2.10952 2.08432 2.15427 2.06098 2.06787 1.97656 2.18103 2.12511 2.10789 2.09794 2.07722 1.96366 1.96324 1.84296 1.95717 1.86323 1.86387 1.98363 1.87367 1.96801 1.85341 1.90978 1.86770 1.86866 1.94747 2.02677 1.83910 1.87043 1.90020 1.89502 1.89245 1.89065 1.92483 1.92597 1.93384 1.89172 1.89616 1.89075 1.92581 1.93501 1.92333 0.00486 -3.14021 3.13124 -0.01383 -0.00595 -3.13249 0.00325 3.11183 3.12758 -0.04703 -0.00185 3.14148 -3.13919 0.00414 -3.13488 0.00877 0.00203 -3.13750 0.00481 -3.13736 -0.00185 3.14030 3.13838 -0.00265 -3.14080 0.00081 0.00271 -3.13886 -3.14053 0.00020 0.00044 3.14116 -0.00070 3.13931 3.14086 -0.00231 0.00163 -3.13870 -3.13905 0.00381 2.05474 -1.99781 0.02874 -1.08776 1.14288 -3.11376 -0.00151 3.13883 -3.14153 -0.00119 -3.14145 0.00572 0.00220 -3.13382 -0.01714 3.13632 3.13002 0.00029 0.01217 -3.09760 -3.14133 0.03208 -0.25458 2.90516 2.85134 -0.27211 -0.65463 1.38948 -2.84099 2.46903 -1.77005 0.28267 1.69072 -2.58861 -0.39730 -1.43305 0.57081 2.76212 1.14838 -3.04328 -0.94346 -1.08546 1.00606 3.10588 -3.12101 -1.02948 1.07034 3.03332 -1.15694 0.93245 -1.01580 1.07713 -3.11666 1.01936 3.11229 -1.08151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001913 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.490469e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 1.3979 1.3857 1.3929 1.4523 1.3924 1.3525 1.3942 1.391 1.3787 1.3911 1.0829 1.3854 1.4705 1.3963 1.0825 1.0833 1.0836 1.3863 1.0832 1.3973 1.4037 1.0841 1.576 1.5752 1.5692 1.4984 1.4986 1.0244 1.0933 1.1003 1.0927 1.1007 1.0942 1.0919 1.0878 1.0884 1.0876 1.0884 1.088 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.4242 125.2244 124.3453 106.2608 119.215 134.5239 106.0598 104.2838 136.8008 118.9153 112.9704 124.5918 122.4378 118.8076 120.9136 120.2788 118.7721 118.0173 123.2106 121.6203 119.6291 118.7505 119.4467 120.8981 119.6552 120.9316 118.006 121.0622 119.71 120.8668 119.4224 123.4305 118.0856 118.4805 113.2483 124.9639 121.7601 120.7726 120.2065 119.013 112.5092 112.4854 105.5942 112.1371 106.7554 106.7923 113.6539 107.3527 112.7591 106.1922 109.4223 107.0113 107.0672 111.5762 116.1294 105.3703 107.1716 108.8725 108.5766 108.4295 108.3267 110.2847 110.3498 110.8008 108.3878 108.642 108.3323 110.3407 110.8678 110.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 0.2784 -179.9211 179.4064 -0.793 -0.3407 -179.478 0.1872 178.2971 179.1975 -2.6926 -0.1055 179.9935 -179.8613 0.2376 -179.6155 0.5026 0.116 -179.7659 0.2757 -179.757 -0.1065 179.9254 179.8161 -0.152 -179.9538 0.0472 0.1557 -179.8432 -179.9393 0.0124 0.025 179.9768 -0.0403 179.8689 179.9586 -0.1321 0.0937 -179.8338 -179.8554 0.2171 117.7262 -114.468 1.6451 -62.3244 65.4815 -178.4054 -0.0868 179.8415 -179.9969 -0.0685 -179.9919 0.328 0.1264 -179.5537 -0.9824 179.6977 179.3366 0.0167 0.6972 -177.4811 -179.9855 1.8362 -14.592 166.4443 163.3655 -15.5982 -37.5068 79.611 -162.7771 141.4691 -101.4131 16.1988 96.9254 -148.2673 -22.7175 -82.0565 32.7508 158.3007 65.7979 -174.3671 -54.056 -62.1916 57.6435 177.9546 -178.8199 -58.9848 61.3263 173.7982 -66.2859 53.4274 -58.1998 61.7161 -178.5706 58.4063 178.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.397894 0.000000 1.385674 2.286070 0.000000 2.280422 1.452331 2.290124 0.000000 2.187750 2.247685 1.352497 1.394163 0.000000 3.664674 2.643745 3.577309 1.390977 2.398713 0.000000 3.525166 3.580499 2.418094 2.430300 1.378666 2.806739 0.000000 4.577678 3.825214 4.082974 2.394724 2.735398 1.391075 2.402232 0.000000 4.259177 3.006751 4.446558 2.157617 3.389992 1.082935 3.889577 2.151037 0.000000 4.538215 4.202021 3.651469 2.793546 2.378790 2.433367 1.385380 1.396258 3.411221 0.000000 5.615545 4.756798 5.165337 3.377390 3.817840 2.143810 3.375771 1.082528 2.472292 2.139029 0.000000 5.554883 5.282615 4.559095 3.876666 3.370272 3.406460 2.152744 2.149417 4.293251 1.083341 2.452977 0.000000 2.406877 1.392428 3.588681 2.623771 3.630593 3.442944 4.935600 4.788892 3.369594 5.412464 5.571466 6.493915 0.000000 3.398058 2.159711 4.445701 2.969714 4.214654 3.352539 5.397253 4.743466 2.940320 5.615099 5.351851 6.668302 1.083650 0.000000 2.725709 2.381921 4.100762 3.805184 4.541567 4.784875 5.911727 6.095313 4.755716 6.581715 6.925420 7.663365 1.386310 2.155552 0.000000 3.808626 3.369091 5.183770 4.735892 5.580151 5.568079 6.939306 6.926405 5.364603 7.529247 7.677315 8.612486 2.140972 2.482333 1.083234 0.000000 2.335377 2.757203 3.656362 4.172991 4.487844 5.395319 5.848743 6.566601 5.615718 6.770569 7.513858 7.820500 2.421159 3.408062 1.397319 2.147793 0.000000 1.392907 2.477990 2.457263 3.634944 3.532948 4.997572 4.815048 5.966370 5.480634 5.905588 6.996009 6.899977 2.882008 3.965654 2.466567 3.431894 1.403674 0.000000 3.329888 3.840763 4.573546 5.255662 5.511615 6.476366 6.854417 7.649803 6.665540 7.825233 8.597508 8.865267 3.386138 4.281584 2.134047 2.439877 1.084113 2.144042 0.000000 2.634354 3.942689 3.081861 4.886781 4.399686 6.277686 5.467987 7.062627 6.890222 6.733180 8.132191 7.620306 4.457257 5.540802 3.910986 4.751686 2.604377 1.575972 2.777520 0.000000 4.197868 4.659011 2.843253 3.749815 2.442857 4.275580 1.470461 3.776500 5.358506 2.512588 4.647398 2.763497 6.051021 6.654858 6.835994 7.905795 6.499415 5.266112 7.402866 5.502546 0.000000 3.202784 4.590730 2.944683 5.140058 4.260528 6.480918 5.002968 6.984434 7.274801 6.364616 8.063911 7.100874 5.443967 6.501048 5.188555 6.123490 4.011334 2.739585 4.315076 1.575235 4.651321 0.000000 3.046243 4.330652 2.580496 4.700021 3.762425 5.975038 4.413121 6.395707 6.805169 5.743273 7.456814 6.452248 5.298006 6.299482 5.238132 6.216468 4.233436 2.939145 4.698627 2.249162 4.074493 1.093337 0.000000 3.331025 4.688307 2.789709 5.052576 4.034204 6.344107 4.621257 6.724251 7.203280 5.998039 7.795794 6.669714 5.671516 6.700656 5.560674 6.540552 4.464477 3.125079 4.862178 2.173898 4.128892 1.100277 1.754115 0.000000 4.265422 5.649040 4.016734 6.218258 5.309981 7.551270 5.961354 8.017367 8.349043 7.333106 9.092200 8.008459 6.433385 7.499754 6.053596 6.918725 4.790250 3.649509 4.896458 2.237623 5.446810 1.092653 1.784314 1.762936 0.000000 4.020054 5.197256 4.618370 6.296190 5.919338 7.677329 7.007588 8.542675 8.196546 8.264668 9.601407 9.158427 5.408732 6.461211 4.519816 5.099822 3.127682 2.726630 2.717540 1.569200 7.003807 2.709520 3.568857 3.264328 2.802665 0.000000 4.551443 5.680453 5.186405 6.814616 6.474361 8.186385 7.568493 9.075416 8.674164 8.817625 10.127810 9.713759 5.803273 6.831612 4.834356 5.317341 3.478849 3.243126 2.924273 2.165142 7.562674 3.108044 3.786019 3.909735 2.988188 1.100718 0.000000 4.759464 6.015844 5.127655 6.997596 6.459801 8.381303 7.421658 9.141531 8.975104 8.732146 10.212701 9.557175 6.348102 7.409065 5.527720 6.126868 4.145740 3.590257 3.763967 2.218652 7.224363 2.838776 3.854482 3.193014 2.632437 1.094179 1.745642 0.000000 4.246153 5.236540 5.062307 6.457653 6.277101 7.797542 7.454378 8.772162 8.202449 8.635783 9.799819 9.579127 5.210786 6.202742 4.167516 4.582594 2.868366 2.904368 2.233285 2.272412 7.606040 3.645169 4.472685 4.064773 3.862140 1.091913 1.764521 1.778319 0.000000 5.202477 5.639758 3.893626 4.694481 3.494326 5.064277 2.468683 4.392947 6.114536 3.102474 5.111546 3.024008 7.002985 7.567121 7.794641 8.851519 7.455027 6.222206 8.334572 6.357418 1.498382 5.316705 4.533674 4.975856 5.955959 7.861433 8.262699 8.078518 8.576973 0.000000 5.926405 6.157524 4.660615 5.024980 3.989026 5.099873 2.749181 4.170800 6.106394 2.871895 4.689993 2.439510 7.498876 7.937090 8.422638 9.457350 8.223741 7.056391 9.156484 7.326612 2.113547 6.360984 5.578815 5.990342 7.032633 8.852119 9.273445 9.097846 9.519833 1.087838 0.000000 5.818018 6.438762 4.472877 5.613221 4.324563 6.087677 3.389635 5.441750 7.150403 4.117111 6.158618 3.961130 7.808413 8.452005 8.484965 9.555800 7.994793 6.684248 8.796349 6.568533 2.112113 5.333161 4.618095 4.936698 5.803495 7.988679 8.376541 8.069740 8.784419 1.088439 1.785798 0.000000 4.883446 5.302482 3.706748 4.466813 3.379422 4.902964 2.653431 4.409123 5.900198 3.323657 5.163114 3.451445 6.602667 7.169150 7.356545 8.386671 7.035693 5.862470 7.900346 6.045098 2.110212 5.059377 4.130682 4.945784 5.693715 7.559962 7.837932 7.876926 8.298677 1.087644 1.785851 1.791222 0.000000 5.159082 5.605630 3.849345 4.674005 3.469489 5.059611 2.468535 4.407462 6.108828 3.127652 5.136165 3.074507 6.968533 7.540462 7.749972 8.807690 7.398374 6.166743 8.272469 6.312476 1.498614 5.458232 5.110049 4.685871 6.188397 7.705199 8.398469 7.776550 8.249488 2.486626 2.731503 2.693236 3.412043 0.000000 5.773931 6.404688 4.429455 5.593391 4.301513 6.082713 3.388763 5.454182 7.144413 4.137543 6.180775 4.003320 7.773088 8.424333 8.438598 9.509827 7.935964 6.626459 8.731111 6.517857 2.111766 5.464062 5.168973 4.641356 6.029911 7.829250 8.499957 7.764092 8.462172 2.697023 3.064298 2.444717 3.673032 1.088415 0.000000 5.892685 6.131907 4.627246 5.012020 3.972318 5.102178 2.753979 4.192997 6.107843 2.905324 4.723683 2.507206 7.472654 7.918204 8.386629 9.421875 8.176676 7.011112 9.103858 7.289891 2.114724 6.482726 6.064373 5.749178 7.233759 8.714278 9.398810 8.828733 9.224880 2.728783 2.521536 3.052795 3.714394 1.088027 1.786540 0.000000 4.805845 5.238894 3.629193 4.426010 3.333290 4.887830 2.648557 4.424989 5.882938 3.355247 5.194749 3.517429 6.538566 7.117892 7.275935 8.307665 6.935565 5.765335 7.791839 5.970463 2.110390 5.315279 5.150402 4.448948 6.106730 7.289073 8.084533 7.352397 7.722154 3.412062 3.713240 3.673370 4.206225 1.087516 1.791819 1.784263 0.000000 3.660546 4.403357 2.277653 3.798676 2.404730 4.622017 2.005395 4.405961 5.683470 3.298015 5.373088 3.723244 5.776381 6.516557 6.377934 7.460709 5.861577 4.547036 6.689141 4.591479 1.024430 3.651223 3.130361 3.123035 4.430060 6.064909 6.618106 6.243727 6.722175 2.044415 2.937488 2.356882 2.370139 2.045082 2.353283 2.938667 2.375078 0.000000 0.5834246 0.2873737 0.2016758 1 -775.749431791 Symmetrizing basis deriv 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= 3.20D-14 1.00D-09 XBig12= 1.17D+02 4.77D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.20D-14 1.00D-09 XBig12= 1.55D+01 6.32D-01. 114 vectors produced by pass 2 Test12= 3.20D-14 1.00D-09 XBig12= 3.33D-01 8.56D-02. 114 vectors produced by pass 3 Test12= 3.20D-14 1.00D-09 XBig12= 3.11D-03 6.69D-03. 114 vectors produced by pass 4 Test12= 3.20D-14 1.00D-09 XBig12= 2.61D-05 4.62D-04. 114 vectors produced by pass 5 Test12= 3.20D-14 1.00D-09 XBig12= 1.91D-07 3.84D-05. 109 vectors produced by pass 6 Test12= 3.20D-14 1.00D-09 XBig12= 1.30D-09 2.28D-06. 42 vectors produced by pass 7 Test12= 3.20D-14 1.00D-09 XBig12= 7.63D-12 1.51D-07. 3 vectors produced by pass 8 Test12= 3.20D-14 1.00D-09 XBig12= 4.62D-14 1.27D-08. 2 vectors produced by pass 9 Test12= 3.20D-14 1.00D-09 XBig12= 2.75D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 840 with 117 vectors. Isotropic polarizability for W= 0.000000 237.25 Bohr**3. 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5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 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|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 1.10462 0.88445 0.19154 0.20969 0.21681 0.76851 0.47560 0.49342 0.50044 0.45190 0.30109 0.09005 0.12933 0.20227 0.05267 -0.08499 0.49004 0.02221 0.01938 0.03825 0.01856 0.01750 1.10430 0.88474 0.19028 0.21846 0.23757 0.75252 0.48230 0.51332 0.53213 0.36239 0.34787 0.20925 0.17035 -1.03859 -0.10803 -0.11932 -0.05231 0.02091 0.01229 0.01767 0.01142 0.01099 1.08452 0.90855 0.34795 0.28303 0.33793 0.99394 0.73045 0.62619 0.71643 0.86896 0.56647 0.40042 0.48971 -0.13052 -0.07185 -0.09735 -0.10464 0.00280 0.00313 0.00661 0.00228 0.00224 1.10434 0.88468 0.18734 0.22254 0.23403 0.75647 0.47358 0.51918 0.52883 0.38077 0.33891 0.24113 0.15899 -0.85694 -0.08412 -0.07883 -0.04760 0.02228 0.01098 0.01735 0.01257 0.01269 1.10445 0.88452 0.19001 0.21223 0.23208 0.76104 0.47876 0.49493 0.52573 0.40675 0.27325 0.04426 0.10089 0.50057 0.07593 0.15690 0.24143 0.02394 0.02040 0.03484 0.02126 0.02033 1.10443 0.88467 0.17681 0.22372 0.23576 0.75699 0.44448 0.51558 0.52999 0.46837 0.30652 0.18008 0.22152 0.28318 -0.01618 -0.11740 0.20814 0.01640 0.00690 0.01638 0.00980 0.00949 1.10435 0.88470 0.21446 0.23886 0.18650 0.74523 0.52093 0.53834 0.45863 0.40586 0.37171 0.25599 0.01919 0.21448 -0.10351 -0.18509 0.32058 0.03001 0.01122 0.01960 0.01238 0.01167 1.10440 0.88473 0.18112 0.22532 0.23120 0.75413 0.45357 0.51551 0.52379 0.44946 0.33908 0.23747 0.20133 0.14639 0.00914 0.01181 0.02070 0.01406 0.01010 0.01928 0.00687 0.00736 0.27003 0.49095 0.01386 -0.01284 0.00519 0.00468 0.01509 1.10438 0.88467 0.18268 0.22215 0.23590 0.75285 0.45481 0.50871 0.53129 0.45614 0.33686 0.24823 0.16039 0.01472 0.02712 0.05654 0.06436 0.01285 0.01320 0.01902 0.00636 0.00591 0.27085 0.48696 -0.00061 -0.05644 0.00679 0.00924 0.00882 0.27008 0.48767 0.02086 -0.02765 0.00728 0.01329 0.00508 1.10444 0.88466 0.17651 0.22605 0.23366 0.75800 0.44221 0.51795 0.52674 0.46641 0.31092 0.18487 0.22450 0.12158 0.02358 -0.02140 0.15902 0.01551 0.00770 0.01740 0.00975 0.00938 0.27057 0.49288 0.01910 -0.02755 0.00556 0.00486 0.01447 1.10439 0.88472 0.18059 0.22422 0.23465 0.75384 0.45180 0.51203 0.52856 0.45053 0.33767 0.22723 0.20891 0.24936 0.02083 0.07815 0.03744 0.01352 0.00910 0.02001 0.00749 0.00719 0.27151 0.48970 0.00948 -0.05619 0.00611 0.00903 0.00952 1.10450 0.88464 0.17075 0.22181 0.23775 0.76202 0.42860 0.51095 0.53262 0.46033 0.33465 0.27304 0.15578 -0.18547 0.02080 0.00404 -0.05325 0.01907 0.01226 0.01658 0.00559 0.00641 1.10440 0.88474 0.17815 0.21438 0.24437 0.74878 0.45386 0.50064 0.56460 0.49004 0.34270 0.21550 0.18978 0.07760 -0.04952 -0.14258 -0.03239 0.01424 0.00552 0.01644 0.00939 0.00949 0.27272 0.48450 0.03338 -0.03600 0.00698 0.01298 0.00482 1.13282 0.85400 0.03922 0.21365 0.19874 0.66332 0.11356 0.43891 0.41902 0.31252 0.05835 0.05347 0.02861 0.06078 0.00458 -0.04781 0.03450 0.03173 0.01539 0.03804 0.01647 0.01568 1.09542 0.89598 0.25962 0.26691 0.25671 0.85815 0.61035 0.61635 0.60565 0.68534 0.39570 0.43081 0.37877 -0.37907 -0.04723 0.00083 0.03994 0.00869 0.00824 0.00692 0.00675 0.00817 1.10421 0.88489 0.20647 0.22226 0.22273 0.72347 0.49509 0.52315 0.52479 0.52060 0.36095 0.36745 0.37896 0.14605 -0.00012 -0.02482 0.01062 0.00781 0.00524 0.00627 0.00828 0.00322 0.26885 0.47762 0.07011 0.00447 0.00616 0.01163 0.00651 0.26333 0.48520 0.05355 0.00470 0.01176 0.00644 0.00651 0.26935 0.47619 0.04816 -0.00020 0.00675 0.00602 0.01087 1.10419 0.88492 0.20883 0.22851 0.21531 0.72258 0.50063 0.53892 0.50686 0.52145 0.38061 0.34369 0.37687 0.17462 0.00195 -0.02825 -0.00579 0.00825 0.00266 0.00877 0.00890 0.00183 0.26174 0.48167 0.02348 0.00210 0.01276 0.00670 0.00533 0.26725 0.47782 0.05081 0.00332 0.00600 0.00636 0.01180 0.26967 0.47894 0.07032 0.01250 0.00612 0.01004 0.00819 1.10440 0.88480 0.21324 0.19067 0.23143 0.74227 0.51132 0.47087 0.54547 0.54237 0.27592 0.20200 0.33205 0.09107 -0.02280 -0.03509 0.04089 0.01441 0.00651 0.00742 0.01079 0.01552 0.27044 0.46476 0.00203 0.00389 0.00530 0.01074 0.00592 0.26988 0.46819 0.00680 0.00280 0.00422 0.00367 0.01401 0.26923 0.46975 -0.00798 0.00398 0.01255 0.00350 0.00584 1.10440 0.88479 0.17300 0.23667 0.22560 0.74261 0.43765 0.55530 0.53457 0.54009 0.14664 0.35289 0.31087 0.10273 -0.03822 -0.01679 0.04178 0.01404 0.01065 0.00475 0.01377 0.01144 0.26990 0.46811 0.00618 0.00282 0.00289 0.00498 0.01402 0.27030 0.46477 -0.00055 0.00290 0.00546 0.01089 0.00557 0.26929 0.46949 -0.00584 0.00164 0.00621 0.01071 0.00498 0.26415 0.37323 -0.07452 -0.06043 0.00993 0.01835 0.00955 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 C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H -0.593353 1.239485 0.032730 0.960824 -0.804530 -0.465599 -0.276093 -0.346834 0.213047 -0.299145 0.274392 0.223385 -0.399437 0.220109 -0.542237 0.260837 0.076525 -0.040128 0.220622 0.304471 -0.009005 -0.697582 0.154651 0.168502 0.182865 -0.706297 0.206226 0.176638 0.144201 -0.375536 0.236918 0.230434 0.243127 -0.389231 0.231094 0.240660 0.243523 0.459741 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 34 C C O C C C C C C C C C C B N C C C C -0.593353 1.239485 0.032730 0.960824 -0.804530 -0.252552 -0.276093 -0.072442 -0.075760 -0.179328 -0.281400 0.297147 -0.040128 0.304471 0.450736 -0.191565 -0.179231 0.334942 0.326046 1.00000 165.374 -65.909 286.617 9.277 2.850 259.774 170.245 -46.765 254.198 6.729 2.050 249.769 -13.3285 -0.0007 -0.0006 -0.0006 14.7309 20.3456 55.4821 67.8804 85.3019 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 54.8228 66.8695 85.2146 99.6435 105.8698 122.8128 136.3280 168.3591 174.7072 205.7463 264.5560 280.4983 287.8963 294.0337 296.2852 304.0564 320.3166 328.9721 374.8585 390.5518 436.6909 466.7604 486.2044 527.5160 563.1118 579.8311 585.1912 596.0314 631.3443 642.6320 680.8969 703.3043 748.6365 764.6230 777.8423 809.0906 823.2255 829.7415 858.9167 865.3787 882.6822 902.2217 927.7406 953.2707 966.9606 972.0251 1012.0195 1020.9451 1021.8844 1077.2838 1085.8325 1090.3012 1102.1546 1145.2827 1170.4709 1179.9149 1189.2070 1200.3926 1218.2053 1230.6157 1262.2267 1273.5949 1283.0907 1312.6260 1333.0221 1342.5549 1346.2452 1358.9997 1391.2560 1438.3050 1442.5735 1446.4779 1448.5833 1455.4484 1461.0524 1476.9397 1479.3820 1481.2178 1490.7672 1506.1954 1514.0168 1521.4614 1528.5839 1542.7770 1550.3476 1658.1478 1669.5118 1676.1812 1723.5270 3015.9008 3020.7393 3088.0812 3094.1104 3095.6330 3097.9524 3130.8968 3134.3439 3199.3591 3199.7979 3201.0310 3208.0735 3208.4702 3210.7485 3215.8025 3222.3564 3223.8008 3234.0199 3459.2902 3.0791 3.0073 1.2652 4.0044 3.2032 3.0770 3.3788 3.1322 3.5294 1.1453 1.2732 3.8030 3.1475 1.5852 2.4639 3.5072 1.6227 3.3805 3.9806 2.4110 3.1573 3.0552 4.2846 3.4241 3.6308 3.9209 7.0972 5.1268 4.7475 3.7572 1.4748 4.5430 3.8209 2.4462 3.3091 1.4346 2.6544 2.1422 1.3620 3.8622 5.5031 3.5829 2.1869 1.3797 1.5440 2.8276 1.3969 2.0552 1.3581 2.8754 1.2173 2.3429 1.9548 2.6496 1.9775 1.5333 1.6194 1.9000 1.4308 2.4280 2.8203 2.0004 2.0178 2.1183 1.4077 2.3797 1.5557 5.1575 3.4075 1.2241 2.0438 1.1051 1.3788 1.1794 1.1751 1.0917 1.1034 1.1631 1.0529 1.6935 1.3063 1.0542 1.0945 2.6664 3.0186 6.7839 7.8186 7.0058 8.1951 1.0471 1.0462 1.0857 1.0313 1.0851 1.0306 1.1018 1.1018 1.1080 1.0877 1.1092 1.1073 1.1072 1.0917 1.0912 1.0957 1.0956 1.0977 1.0765 0.0055 0.0079 0.0054 0.0234 0.0212 0.0273 0.0370 0.0523 0.0635 0.0286 0.0525 0.1763 0.1537 0.0807 0.1274 0.1910 0.0981 0.2155 0.3296 0.2167 0.3547 0.3922 0.5968 0.5614 0.6783 0.7767 1.4320 1.0731 1.1149 0.9142 0.4029 1.3240 1.2617 0.8426 1.1796 0.5533 1.0599 0.8690 0.5920 1.7041 2.5262 1.7184 1.1090 0.7387 0.8506 1.5741 0.8429 1.2621 0.8356 1.9661 0.8456 1.6410 1.3991 2.0476 1.5962 1.2577 1.3493 1.6130 1.2510 2.1665 2.6474 1.9117 1.9573 2.1504 1.4738 2.5272 1.6612 5.6121 3.8859 1.4920 2.5059 1.3624 1.7046 1.4720 1.4779 1.4030 1.4228 1.5035 1.3786 2.2636 1.7642 1.4378 1.5067 3.7392 4.2748 10.9894 12.8397 11.5972 14.3430 5.6117 5.6247 6.1000 5.8173 6.1267 5.8274 6.3636 6.3774 6.6822 6.5613 6.6965 6.7141 6.7155 6.6310 6.6486 6.7035 6.7089 6.7645 7.5901 1.0637 2.5669 0.4398 3.0314 5.0960 3.7369 0.7636 2.9584 0.2398 0.7296 0.4906 4.3163 0.4233 0.5909 0.8029 0.6110 0.3965 0.6090 5.2860 0.4285 5.5362 7.4395 9.1904 1.3610 2.5441 2.2647 14.6176 9.4871 7.2031 2.5767 9.6975 1.6470 0.9988 23.3111 17.9521 93.2690 7.6381 1.0504 2.4191 22.1483 21.4647 17.0725 18.0645 0.9012 3.3672 22.0157 0.2887 18.4357 1.5709 28.1365 8.0185 49.6826 71.8473 19.7925 39.8032 26.6350 15.1864 92.5490 24.7153 100.6292 69.3042 17.6631 121.7228 38.3358 121.6000 0.0332 117.1840 5.5027 0.2002 21.4025 128.8282 8.0291 24.9492 20.8943 13.7376 2.3154 22.7006 9.4275 6.4349 7.9767 35.0531 18.5795 21.0913 160.1821 2.7695 33.9986 77.8466 0.1383 13.1849 1.3670 3.5242 16.4694 3.1303 24.2552 1.0743 18.8271 40.7653 3.2385 0.5017 0.4467 0.5621 0.6314 3.9520 1.4719 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