Gaussian 16 GINC-IRENE6281 PENASFRA f_indenoPy ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 206.94290639999997 0 1 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:24nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;/rC:.6736,.7215,-.4567;1.8185,.7369,.3435;2.2009,1.8233,1.1296;1.3536,2.935,1.0761;.2046,2.9395,.2821;-.1498,1.8359,-.4928;1.5838,3.8209,1.661;-.4254,3.8226,.2693;-1.0462,1.8569,-1.1034;.5563,-.6083,-1.1744;.5635,-.485,-2.262;-.3703,-1.1298,-.9141;2.4973,-.5463,.1998;1.7748,-1.3554,-.6874;4.0794,-2.1165,.5461;2.2608,-2.6198,-.9544;3.4437,-3.0025,-.3174;4.9991,-2.4065,1.0451;1.7512,-3.2978,-1.631;3.8724,-3.9825,-.488;3.6224,-.8886,.8158;3.5171,1.7395,2.0029;4.7595,2.2602,1.44;3.3986,1.333,3.4002; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_indenoPy.log nprocshared=128 mem=30GB chk=f_indenoPy.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 f_indenoPy 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 24 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5817 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4014 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.46 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 24 24 119.5297 110.1444 130.3259 123.804 108.3744 127.8216 115.5601 119.8788 124.5611 121.5071 119.9435 118.5493 121.5016 119.1421 119.3563 118.0975 121.4069 120.4956 111.7819 111.7746 102.6476 107.1881 111.7665 111.7593 109.2862 125.128 125.5858 109.5475 132.4424 118.0101 120.1557 123.6252 116.219 117.441 121.8374 120.7216 119.7081 119.5517 120.7402 115.6297 118.4459 118.3977 122.5031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 0.0255 179.9625 -179.9464 -0.0094 -0.0209 -179.9971 179.9444 -0.0318 -119.911 119.9364 0.0188 60.1211 -60.0315 -179.9491 -0.0096 179.9329 -179.9339 0.0086 -0.0051 -179.973 179.9287 -0.0392 -0.0098 179.9806 -179.9493 0.0412 94.2575 -94.7699 -85.8055 85.1671 0.0135 -179.9977 -179.977 0.0117 0.0024 179.9788 -179.9863 -0.0099 -0.0218 179.9449 119.9187 -60.1147 -119.95 60.0167 0.0175 -179.9547 179.9851 0.013 179.9529 -0.0098 -179.9721 0.0159 -0.0076 179.9804 179.9899 0.0043 0.0024 -179.9832 0.0019 -179.986 0.0007 179.9861 -179.9874 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00917 0.01371 0.01439 0.01537 0.01902 0.01987 0.02087 0.02122 0.02148 0.02169 0.02212 0.02213 0.02240 0.02309 0.02390 0.02494 0.03478 0.05162 0.06767 0.07137 0.08445 0.09334 0.15786 0.15987 0.15999 0.16001 0.16018 0.16036 0.17613 0.22099 0.22233 0.23312 0.23613 0.24113 0.24628 0.24969 0.25117 0.25175 0.25937 0.26747 0.29934 0.30573 0.34286 0.34286 0.35250 0.35306 0.35395 0.35405 0.35416 0.35612 0.36165 0.37012 0.38987 0.41894 0.43449 0.44516 0.45517 0.46105 0.46226 0.47176 0.47511 0.47896 0.49875 0.56082 0.58371 -3.08230149e-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 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 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 2.63705 2.61916 2.86426 2.62929 2.75588 2.64048 2.95825 2.63776 2.05038 2.63474 2.04896 2.04993 2.06814 2.06816 2.85407 2.64315 2.50613 2.61169 2.63094 2.05109 2.52582 2.63774 2.04999 2.04676 2.51226 2.51232 2.08325 1.92081 2.27912 2.15322 1.89334 2.23663 2.03250 2.08575 2.16493 2.11056 2.09925 2.07338 2.11914 2.07938 2.08467 2.06770 2.11611 2.09937 1.94985 1.94987 1.79105 1.87174 1.95150 1.95128 1.90685 2.17694 2.19939 1.91273 2.31543 2.05502 2.09881 2.15446 2.02992 2.04892 2.12720 2.10707 2.09238 2.08480 2.10601 2.01619 2.12655 2.12628 2.02497 -0.00021 3.14091 3.14157 -0.00050 -0.00012 -3.14145 3.14124 -0.00009 -2.09287 2.09347 0.00043 1.04894 -1.04791 -3.14095 0.00035 -3.14118 -3.14067 0.00098 0.00037 -3.14068 3.14146 0.00041 -0.00017 3.14137 3.14136 -0.00029 1.62683 -1.63056 -1.51469 1.51110 -0.00015 3.14149 3.14150 -0.00005 0.00030 -3.14156 -3.14134 -0.00001 -0.00020 3.14103 2.09195 -1.05001 -2.09227 1.04896 -0.00008 -3.14137 3.14096 -0.00033 3.14119 0.00023 -3.14104 0.00046 0.00016 -3.14152 3.14134 -0.00009 -0.00018 3.14157 0.00003 -3.14149 0.00006 3.14150 -3.14144 -0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00000 0.00003 0.00005 0.00008 -0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00022 -0.00024 -0.00020 -0.00021 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00003 -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 0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00005 0.00005 0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00005 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 0.00002 0.00004 0.00005 -0.00004 0.00001 -0.00000 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00007 0.00003 -0.00005 -0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00007 0.00002 0.00009 0.00010 0.00005 0.00000 0.00002 0.00009 0.00011 0.00005 0.00002 -0.00003 -0.00006 -0.00000 -0.00002 -0.00003 -0.00004 -0.00023 -0.00021 -0.00020 -0.00019 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00002 -0.00007 -0.00003 0.00000 -0.00000 0.00004 0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00004 -0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 2.63707 2.61916 2.86423 2.62931 2.75591 2.64048 2.95821 2.63775 2.05038 2.63474 2.04896 2.04993 2.06815 2.06816 2.85406 2.64315 2.50614 2.61168 2.63094 2.05109 2.52581 2.63773 2.04999 2.04676 2.51228 2.51232 2.08326 1.92082 2.27910 2.15321 1.89331 2.23666 2.03250 2.08579 2.16489 2.11057 2.09925 2.07337 2.11913 2.07939 2.08466 2.06771 2.11613 2.09935 1.94983 1.94988 1.79105 1.87174 1.95147 1.95132 1.90684 2.17696 2.19938 1.91274 2.31542 2.05503 2.09881 2.15446 2.02992 2.04893 2.12720 2.10705 2.09238 2.08481 2.10600 2.01620 2.12653 2.12632 2.02495 -0.00021 3.14084 -3.14159 -0.00054 -0.00012 -3.14146 3.14121 -0.00013 -2.09280 2.09354 0.00045 1.04903 -1.04781 -3.14090 0.00035 -3.14115 -3.14058 0.00110 0.00041 -3.14066 3.14143 0.00035 -0.00017 3.14135 3.14133 -0.00033 1.62660 -1.63077 -1.51490 1.51092 -0.00015 3.14150 3.14152 -0.00003 0.00030 -3.14155 -3.14135 -0.00000 -0.00019 3.14099 2.09192 -1.05008 -2.09229 1.04889 -0.00012 -3.14137 3.14095 -0.00030 3.14120 0.00020 -3.14101 0.00048 0.00015 -3.14155 3.14135 -0.00006 -0.00016 -3.14157 0.00003 -3.14148 0.00006 3.14147 -3.14143 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000653 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.346653e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 24 1.3955 1.386 1.5157 1.3914 1.4583 1.3973 1.5654 1.3958 1.085 1.3942 1.0843 1.0848 1.0944 1.0944 1.5103 1.3987 1.3262 1.382 1.3922 1.0854 1.3366 1.3958 1.0848 1.0831 1.3294 1.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 24 24 119.3617 110.0542 130.5842 123.3704 108.4801 128.1495 116.4537 119.5049 124.0414 120.926 120.2784 118.7957 121.4176 119.1399 119.4426 118.4707 121.244 120.2853 111.7182 111.7194 102.6198 107.2429 111.8129 111.8001 109.2545 124.7295 126.016 109.5914 132.6646 117.744 120.2528 123.4413 116.3059 117.3947 121.8793 120.726 119.8847 119.4501 120.6652 115.5193 121.8426 121.8266 116.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 -0.0122 179.9608 -180.0015 -0.0285 -0.0068 -179.9917 179.9799 -0.005 -119.9125 119.9471 0.0245 60.0998 -60.0406 -179.9632 0.0202 -179.9761 -179.9472 0.0564 0.0209 -179.9479 179.9923 0.0234 -0.0097 179.9871 179.9865 -0.0167 93.2105 -93.4241 -86.7856 86.5799 -0.0085 179.994 179.9946 -0.0029 0.0169 -179.998 -179.9857 -0.0006 -0.0114 179.9676 119.8599 -60.1611 -119.878 60.101 -0.0048 -179.9874 179.9635 -0.019 179.9766 0.013 -179.9682 0.0264 0.0094 -179.9959 179.9857 -0.0054 -0.0101 -180.0011 0.0019 -179.994 0.0037 179.9946 -179.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 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 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 24 24 24 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 0 206.94290639999997 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|23 F 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|24 F 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 1.10443 0.88473 0.22095 0.22098 0.19257 0.76097 0.50933 0.51158 0.47176 0.41336 0.25025 0.22864 0.30405 -0.15177 0.04279 -0.07362 0.03388 0.01080 0.01093 0.01359 0.02066 0.01667 1.10436 0.88471 0.21713 0.22440 0.20109 0.76139 0.50981 0.51942 0.48399 0.38517 0.25842 0.17822 0.28304 0.23950 -0.04617 0.06681 -0.13349 0.01303 0.01232 0.01333 0.01891 0.01836 1.10435 0.88473 0.21954 0.22419 0.19754 0.74817 0.51824 0.51949 0.48233 0.45993 0.21725 0.20638 0.31151 0.05266 0.33909 0.13353 0.13438 0.00737 0.00851 0.01180 0.01553 0.01249 1.10444 0.88472 0.21630 0.22347 0.19503 0.75465 0.50137 0.51133 0.46988 0.46506 0.21758 0.25551 0.31145 -0.16940 -0.10772 0.10987 -0.01909 0.00701 0.00958 0.01249 0.01685 0.01407 1.10443 0.88471 0.21577 0.22444 0.19592 0.75681 0.50069 0.51315 0.47167 0.44337 0.24319 0.24246 0.27479 0.22290 0.01088 0.02813 -0.03669 0.01147 0.00892 0.00918 0.01180 0.01654 1.10440 0.88470 0.21484 0.22811 0.19567 0.75445 0.49833 0.52107 0.47271 0.47108 0.28284 0.16577 0.29698 -0.06857 0.10918 -0.11553 0.06255 0.00703 0.01001 0.01148 0.01649 0.01358 0.27244 0.49663 0.02420 -0.06197 0.00501 0.01151 0.00812 0.27220 0.49382 0.02278 -0.03264 0.00812 0.01128 0.00510 0.27157 0.49538 0.02910 -0.04033 0.01192 0.00446 0.00841 1.10429 0.88498 0.21458 0.20578 0.21947 0.74193 0.52294 0.51184 0.52933 0.37183 0.26167 0.19642 0.31672 0.34104 -0.00372 -0.07482 0.05363 0.01485 0.00681 0.01029 0.01208 0.01379 0.26789 0.47471 0.00818 0.00888 0.00474 0.00477 0.01345 0.26789 0.47469 0.00820 0.00890 0.01106 0.00658 0.00531 1.10446 0.88463 0.21518 0.22420 0.19655 0.76804 0.49162 0.52651 0.47345 0.35997 0.07350 0.21296 0.22373 0.37133 0.14079 0.41041 0.14955 0.01667 0.01921 0.01498 0.02351 0.02989 1.10439 0.88472 0.20916 0.23261 0.19663 0.75783 0.49877 0.52288 0.47839 0.43054 0.29011 0.22293 0.31015 -0.66084 -0.15865 0.19543 -0.06132 0.01094 0.00892 0.01435 0.01609 0.02087 1.10451 0.88464 0.21598 0.21819 0.19551 0.76247 0.50322 0.49293 0.46999 0.46004 0.25966 0.12764 0.26543 -0.32920 0.05416 -0.02898 0.06299 0.01053 0.00963 0.01989 0.02277 0.02225 1.10445 0.88464 0.21589 0.22779 0.19169 0.75891 0.50300 0.51780 0.46383 0.46536 0.20667 0.21201 0.28766 -0.63615 0.02556 0.00621 0.05867 0.00683 0.00943 0.01301 0.01486 0.01625 1.10438 0.88472 0.21733 0.22482 0.19837 0.75287 0.50403 0.51367 0.47759 0.46661 0.22798 0.28177 0.28552 0.18200 0.00108 0.10448 -0.02268 0.00972 0.00966 0.00833 0.01292 0.01433 0.27367 0.49213 0.02500 -0.06821 0.01207 0.00397 0.00697 0.27117 0.49421 0.02050 -0.05607 0.00681 0.00879 0.00903 0.27131 0.49095 0.01734 -0.04459 0.00629 0.01299 0.00540 1.09560 0.89551 0.25151 0.26656 0.25253 0.88237 0.57124 0.59684 0.57142 0.79394 0.33091 0.35754 0.44123 -0.12707 -0.08785 -0.07896 -0.06639 0.00532 0.00727 0.00614 0.01110 0.00594 1.13278 0.85386 0.20137 0.07670 0.18036 0.67060 0.36620 0.18484 0.32172 0.21478 0.03767 0.05414 0.06555 -0.03853 0.02119 0.00635 0.01162 0.07724 0.10055 0.04475 0.04330 0.04159 1.07784 0.91683 0.37412 0.39376 0.41225 1.07735 0.76767 0.78872 0.81984 0.87705 0.46560 0.59954 0.59402 -0.22665 0.00202 0.01208 0.03364 0.00055 0.00120 0.00026 0.00119 0.00114 1.07784 0.91683 0.42091 0.39452 0.36471 1.07735 0.83182 0.78958 0.75483 0.87705 0.61669 0.60192 0.44057 -0.22653 0.03158 0.01668 -0.00048 0.00206 0.00085 0.00123 0.00011 0.00009 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 C C C C C C H H H C H H C C C C C H H H N B F F 0.002480 -0.213761 -0.809019 0.015553 -0.354541 -0.137156 0.244058 0.219316 0.219481 -0.455733 0.217390 0.217377 -0.931135 0.475088 0.195752 0.445618 -0.459474 0.254395 0.245555 0.240305 0.017295 0.331358 0.009981 0.009817 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.387390 -0.367928 -0.359493 -0.339124 -0.310021 0.003152 0.028436 0.038567 0.044258 0.046653 1.129159 1.235140 1.879087 1.189226 1.237924 1.390555 1.205749 0.124801 0.124549 1.362498 7.387548530677D+02 -3.4172 -2.1161 -3.3803 5.2519 -103.1197 -76.0769 -94.9141 -12.8584 -6.5060 3.4766 -11.7495 15.2934 -3.5439 -12.8584 -6.5060 3.4766 -652.1333 -81.3870 -133.8548 -173.5013 -85.0162 -62.8581 -221.3690 -31.4904 -31.7591 -0.0262 -4111.3368 -1950.3451 -974.0672 -222.5353 -585.1937 -33.9049 -224.7150 -564.2192 -337.6993 -916.8803 -885.8819 -490.6529 -160.7564 -149.1943 14.3879 0 -741.4776344 4.25E-9 4.545E-6 -8.7354694,11.3702507,-2.6347813,-9.559932,-4.8370406,2.5847853 C01 [X(C12H8B1F2N1)] -1.344442 -0.8325537 -1.3299119 0.000000407 -0.000009108 -0.000006344 0.000000991 0.000004991 -0.000002715 0.000011754 0.000009051 0.000007088 -0.000003943 -0.000005040 -0.000005834 0.000003060 0.000000816 0.000002531 -0.000000783 -0.000004560 -0.000000974 -0.000001213 0.000001050 0.000000138 -0.000001148 -0.000000335 -0.000002378 -0.000000559 0.000003476 -0.000000291 -0.000002711 0.000000567 0.000010005 0.000002838 -0.000000447 -0.000001957 -0.000000068 0.000001696 -0.000002593 0.000000195 -0.000006722 0.000004947 0.000002176 0.000002279 -0.000004362 -0.000000846 0.000001985 0.000001618 -0.000001375 0.000003327 0.000001178 0.000001072 0.000000642 -0.000000290 0.000000243 0.000001548 0.000000864 0.000002107 -0.000001652 0.000000791 -0.000001009 -0.000001194 0.000001411 0.000000889 -0.000005083 -0.000003195 -0.000023142 -0.000002154 0.000001332 0.000006109 0.000003039 -0.000001896 0.000004956 0.000001827 0.000000926 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:24nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;/rC:.6736,.722,-.4559;1.8176,.7348,.3431;2.1931,1.8229,1.1247;1.3552,2.9402,1.0799;.2069,2.9443,.2863;-.1456,1.8395,-.4878;1.589,3.8232,1.6654;-.4228,3.8269,.2734;-1.0422,1.8627,-1.0979;.5562,-.6075,-1.1743;.5637,-.4824,-2.2615;-.3707,-1.128,-.9141;2.4961,-.5481,.1995;1.7749,-1.3546,-.6869;4.0818,-2.1078,.5537;2.2661,-2.6191,-.9513;3.448,-2.9957,-.3113;5.001,-2.3945,1.0547;1.7609,-3.3001,-1.6278;3.8799,-3.9746,-.48;3.6198,-.8821,.8196;3.4968,1.7393,1.9873;4.6679,2.1739,1.5324;3.4725,1.3511,3.2586; Gaussian 16 GINC-IRENE6281 PENASFRA f_indenoPy ES64L-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 0 206.94290639999997 AuxInfo=1/0/N:5,17,6,16,4,15,10,1,14,3,2,13,22,23,24,21/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:24nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;/rC:.6736,.722,-.4559;1.8176,.7348,.3431;2.1931,1.8229,1.1247;1.3552,2.9402,1.0799;.2069,2.9443,.2863;-.1456,1.8395,-.4878;1.589,3.8232,1.6654;-.4228,3.8269,.2734;-1.0422,1.8627,-1.0979;.5562,-.6075,-1.1743;.5637,-.4824,-2.2615;-.3707,-1.128,-.9141;2.4961,-.5481,.1995;1.7749,-1.3546,-.6869;4.0818,-2.1078,.5537;2.2661,-2.6191,-.9513;3.448,-2.9957,-.3113;5.001,-2.3945,1.0547;1.7609,-3.3001,-1.6278;3.8799,-3.9746,-.48;3.6198,-.8821,.8196;3.4968,1.7393,1.9873;4.6679,2.1739,1.5324;3.4725,1.3511,3.2586; f_indenoPy Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 24 1.3955 1.386 1.5157 1.3914 1.4583 1.3973 1.5654 1.3958 1.085 1.3942 1.0843 1.0848 1.0944 1.0944 1.5103 1.3987 1.3262 1.382 1.3922 1.0854 1.3366 1.3958 1.0848 1.0831 1.3294 1.3295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 24 24 119.3617 110.0542 130.5842 123.3704 108.4801 128.1495 116.4537 119.5049 124.0414 120.926 120.2784 118.7957 121.4176 119.1399 119.4426 118.4707 121.244 120.2853 111.7182 111.7194 102.6198 107.2429 111.8129 111.8001 109.2545 124.7295 126.016 109.5914 132.6646 117.744 120.2528 123.4413 116.3059 117.3947 121.8793 120.726 119.8847 119.4501 120.6652 115.5193 121.8426 121.8266 116.0222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 -0.0122 179.9608 179.9985 -0.0285 -0.0068 -179.9917 179.9799 -0.005 -119.9125 119.9471 0.0245 60.0998 -60.0406 -179.9632 0.0202 -179.9761 -179.9472 0.0564 0.0209 -179.9479 179.9923 0.0234 -0.0097 179.9871 179.9865 -0.0167 93.2105 -93.4241 -86.7856 86.5799 -0.0085 179.994 179.9946 -0.0029 0.0169 -179.998 -179.9857 -0.0006 -0.0114 179.9676 119.8599 -60.1611 -119.878 60.101 -0.0048 -179.9874 179.9635 -0.019 179.9766 0.013 -179.9682 0.0264 0.0094 -179.9959 179.9857 -0.0054 -0.0101 179.9989 0.0019 -179.994 0.0037 179.9946 -179.9911 -0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00582 0.00984 0.01237 0.01331 0.01750 0.01798 0.01932 0.02036 0.02094 0.02402 0.02522 0.02780 0.02855 0.02897 0.03134 0.03442 0.03789 0.04832 0.05044 0.06209 0.07052 0.08386 0.10548 0.10917 0.11131 0.11965 0.12107 0.12445 0.12540 0.13080 0.16741 0.17872 0.18457 0.19313 0.19474 0.20153 0.21183 0.22510 0.23238 0.23660 0.25108 0.27142 0.27663 0.30868 0.33405 0.34100 0.34561 0.35497 0.35788 0.35985 0.36055 0.36189 0.36488 0.36628 0.37775 0.40367 0.42200 0.44703 0.45824 0.46866 0.47237 0.48536 0.51292 0.52855 0.57057 Angle between quadratic step and forces= 68.63 degrees. 1 2 0.00009876 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.63705 2.61916 2.86426 2.62929 2.75588 2.64048 2.95825 2.63776 2.05038 2.63474 2.04896 2.04993 2.06814 2.06816 2.85407 2.64315 2.50613 2.61169 2.63094 2.05109 2.52582 2.63774 2.04999 2.04676 2.51226 2.51232 2.08325 1.92081 2.27912 2.15322 1.89334 2.23663 2.03250 2.08575 2.16493 2.11056 2.09925 2.07338 2.11914 2.07938 2.08467 2.06770 2.11611 2.09937 1.94985 1.94987 1.79105 1.87174 1.95150 1.95128 1.90685 2.17694 2.19939 1.91273 2.31543 2.05502 2.09881 2.15446 2.02992 2.04892 2.12720 2.10707 2.09238 2.08480 2.10601 2.01619 2.12655 2.12628 2.02497 -0.00021 3.14091 3.14157 -0.00050 -0.00012 -3.14145 3.14124 -0.00009 -2.09287 2.09347 0.00043 1.04894 -1.04791 -3.14095 0.00035 -3.14118 -3.14067 0.00098 0.00037 -3.14068 3.14146 0.00041 -0.00017 3.14137 3.14136 -0.00029 1.62683 -1.63056 -1.51469 1.51110 -0.00015 3.14149 3.14150 -0.00005 0.00030 -3.14156 -3.14134 -0.00001 -0.00020 3.14103 2.09195 -1.05001 -2.09227 1.04896 -0.00008 -3.14137 3.14096 -0.00033 3.14119 0.00023 -3.14104 0.00046 0.00016 -3.14152 3.14134 -0.00009 -0.00018 3.14157 0.00003 -3.14149 0.00006 3.14150 -3.14144 -0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00002 0.00003 -0.00000 -0.00005 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00008 -0.00003 -0.00000 -0.00007 0.00001 -0.00005 -0.00000 -0.00001 -0.00002 -0.00003 0.00012 0.00013 0.00005 0.00014 0.00015 0.00007 0.00001 0.00004 0.00009 0.00012 0.00003 0.00001 -0.00004 -0.00006 -0.00001 -0.00002 -0.00005 -0.00005 -0.00018 -0.00015 -0.00015 -0.00012 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00004 -0.00009 -0.00010 -0.00009 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00005 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00008 -0.00003 -0.00000 -0.00007 0.00001 -0.00005 -0.00000 -0.00001 -0.00002 -0.00003 0.00012 0.00013 0.00005 0.00014 0.00015 0.00007 0.00001 0.00004 0.00009 0.00012 0.00003 0.00001 -0.00004 -0.00006 -0.00001 -0.00002 -0.00005 -0.00005 -0.00018 -0.00015 -0.00015 -0.00012 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00004 -0.00009 -0.00010 -0.00009 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 2.63707 2.61916 2.86422 2.62931 2.75591 2.64048 2.95820 2.63775 2.05038 2.63474 2.04896 2.04993 2.06815 2.06816 2.85406 2.64315 2.50613 2.61168 2.63094 2.05109 2.52581 2.63773 2.04999 2.04676 2.51229 2.51231 2.08326 1.92083 2.27910 2.15321 1.89331 2.23667 2.03250 2.08580 2.16489 2.11057 2.09925 2.07337 2.11913 2.07940 2.08466 2.06771 2.11614 2.09934 1.94982 1.94990 1.79105 1.87174 1.95145 1.95134 1.90684 2.17696 2.19938 1.91274 2.31542 2.05503 2.09881 2.15446 2.02991 2.04893 2.12721 2.10705 2.09238 2.08481 2.10600 2.01620 2.12651 2.12636 2.02494 -0.00022 3.14084 3.14158 -0.00055 -0.00012 -3.14146 3.14122 -0.00011 -2.09274 2.09360 0.00048 1.04908 -1.04776 -3.14088 0.00036 -3.14113 -3.14059 0.00110 0.00040 -3.14068 3.14142 0.00035 -0.00018 3.14135 3.14131 -0.00034 1.62665 -1.63071 -1.51484 1.51099 -0.00014 3.14150 3.14151 -0.00003 0.00030 -3.14155 -3.14135 -0.00001 -0.00023 3.14098 2.09186 -1.05011 -2.09236 1.04886 -0.00008 -3.14136 3.14098 -0.00030 3.14118 0.00020 -3.14104 0.00045 0.00015 -3.14154 3.14136 -0.00005 -0.00016 -3.14157 0.00003 -3.14149 0.00006 3.14147 -3.14144 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000572 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.005399e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 24 1.3955 1.386 1.5157 1.3914 1.4583 1.3973 1.5654 1.3958 1.085 1.3942 1.0843 1.0848 1.0944 1.0944 1.5103 1.3987 1.3262 1.382 1.3922 1.0854 1.3366 1.3958 1.0848 1.0831 1.3294 1.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 24 24 119.3617 110.0542 130.5842 123.3704 108.4801 128.1495 116.4537 119.5049 124.0414 120.926 120.2784 118.7957 121.4176 119.1399 119.4426 118.4707 121.244 120.2853 111.7182 111.7194 102.6198 107.2429 111.8129 111.8001 109.2545 124.7295 126.016 109.5914 132.6646 117.744 120.2528 123.4413 116.3059 117.3947 121.8793 120.726 119.8847 119.4501 120.6652 115.5193 121.8426 121.8266 116.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 -0.0122 179.9608 179.9985 -0.0285 -0.0068 -179.9917 179.9799 -0.005 -119.9125 119.9471 0.0245 60.0998 -60.0406 -179.9632 0.0202 -179.9761 -179.9472 0.0564 0.0209 -179.9479 179.9923 0.0234 -0.0097 179.9871 179.9865 -0.0167 93.2105 -93.4241 -86.7856 86.5799 -0.0085 179.994 179.9946 -0.0029 0.0169 -179.998 -179.9857 -0.0006 -0.0114 179.9676 119.8599 -60.1611 -119.878 60.101 -0.0048 -179.9874 179.9635 -0.019 179.9766 0.013 -179.9682 0.0264 0.0094 -179.9959 179.9857 -0.0054 -0.0101 -180.0011 0.0019 -179.994 0.0037 179.9946 -179.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.395468 0.000000 2.453400 1.391362 0.000000 2.782708 2.370739 1.397282 0.000000 2.388998 2.734890 2.430123 1.395843 0.000000 1.385998 2.401040 2.840741 2.433359 1.394245 0.000000 3.867216 3.367349 2.158347 1.085014 2.141185 3.402927 0.000000 3.372573 3.819081 3.403472 2.144280 1.084261 2.146094 2.446457 0.000000 2.158103 3.395191 3.925409 3.413386 2.155488 1.084776 4.289847 2.474285 0.000000 1.515701 2.386474 3.724443 4.278480 3.856219 2.636607 5.362963 4.766308 2.943225 0.000000 2.173188 3.136478 4.408545 4.848178 4.284932 3.006733 5.916875 5.095925 3.071222 1.094414 0.000000 2.173211 3.136720 4.408776 4.848126 4.284619 3.006438 5.916789 5.095437 3.070672 1.094424 1.762268 0.000000 2.316085 1.458349 2.563098 3.774231 4.176717 3.626536 4.698932 5.259848 4.473814 2.377822 3.129663 3.129663 0.000000 2.361920 2.329898 3.681515 4.662946 4.678323 3.732394 5.690158 5.709662 4.296095 1.510311 2.169595 2.169445 1.398693 0.000000 4.543468 3.640229 4.398136 5.761359 6.372621 5.876838 6.528896 7.455910 6.689440 4.203220 4.790052 4.789483 2.252245 2.725494 0.000000 3.734232 3.622854 4.903702 5.988389 6.059991 5.090259 6.986314 7.090896 5.572549 2.649577 3.029947 3.029444 2.380367 1.382045 2.413130 0.000000 4.641102 4.123480 5.182265 6.445927 6.793079 6.027025 7.338983 7.865940 6.662243 3.848538 4.294141 4.293517 2.675412 2.373523 1.392233 1.395830 0.000000 5.542651 4.520268 5.067120 6.461527 7.216429 6.840602 7.118594 8.290583 7.699230 5.283766 5.860290 5.859602 3.227242 3.810809 1.085388 3.399100 2.153839 0.000000 4.328183 4.490915 5.831694 6.814516 6.713553 5.599169 7.849632 7.692691 5.898577 2.984529 3.126447 3.125894 3.384273 2.161127 3.401120 1.084810 2.161591 4.302844 0.000000 5.686697 5.206569 6.247463 7.524675 7.870753 7.071655 8.405698 8.941094 7.660458 4.781862 5.134800 5.134060 3.757277 3.367155 2.143408 2.159528 1.083098 2.471596 2.502498 0.000000 3.588890 2.467634 3.073350 4.450373 5.154961 4.826456 5.194139 6.230197 5.739789 3.665610 4.358054 4.357741 1.326188 2.428282 1.336606 2.825887 2.403291 2.061652 3.910557 3.364524 0.000000 3.869660 2.555757 1.565438 2.617618 3.894711 4.404852 2.843570 4.760107 5.489628 4.914226 5.620533 5.621035 3.070758 4.437154 4.146946 5.398594 5.263617 4.496715 6.440324 6.235541 2.872289 0.000000 4.692116 3.407298 2.532579 3.430144 4.695410 5.230921 3.495289 5.498415 6.294507 5.654065 6.188191 6.501932 3.728637 5.074013 4.431088 5.908495 5.622501 4.605428 6.957245 6.517270 3.308466 1.329432 0.000000 4.693297 3.408609 2.532409 3.428578 4.694379 5.231113 3.492480 5.496782 6.294728 5.656065 6.503359 6.190861 3.730721 5.076373 4.432939 5.911026 5.624827 4.606772 6.959893 6.519580 3.310141 1.329462 2.255143 0.000000 0.7355384 0.5346710 0.3297629 1 -741.477634364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.55D-14 1.33D-09 XBig12= 9.67D+01 5.50D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.55D-14 1.33D-09 XBig12= 9.14D+00 4.00D-01. 72 vectors produced by pass 2 Test12= 2.55D-14 1.33D-09 XBig12= 2.43D-01 6.39D-02. 72 vectors produced by pass 3 Test12= 2.55D-14 1.33D-09 XBig12= 2.47D-03 7.07D-03. 72 vectors produced by pass 4 Test12= 2.55D-14 1.33D-09 XBig12= 2.68D-05 7.79D-04. 72 vectors produced by pass 5 Test12= 2.55D-14 1.33D-09 XBig12= 2.19D-07 5.01D-05. 72 vectors produced by pass 6 Test12= 2.55D-14 1.33D-09 XBig12= 1.70D-09 4.05D-06. 41 vectors produced by pass 7 Test12= 2.55D-14 1.33D-09 XBig12= 1.18D-11 3.80D-07. 3 vectors produced by pass 8 Test12= 2.55D-14 1.33D-09 XBig12= 7.58D-14 2.63D-08. 2 vectors produced by pass 9 Test12= 2.55D-14 1.33D-09 XBig12= 5.22D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 550 with 75 vectors. Isotropic polarizability for W= 0.000000 176.85 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 23 F 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 24 F 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|23 F 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|24 F 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 1.10443 0.88473 0.22095 0.22098 0.19257 0.76097 0.50933 0.51158 0.47176 0.41336 0.25025 0.22864 0.30405 -0.15177 0.04279 -0.07362 0.03388 0.01080 0.01093 0.01359 0.02066 0.01667 1.10436 0.88471 0.21713 0.22440 0.20109 0.76139 0.50981 0.51942 0.48399 0.38517 0.25842 0.17822 0.28304 0.23950 -0.04617 0.06681 -0.13349 0.01303 0.01232 0.01333 0.01891 0.01836 1.10435 0.88473 0.21954 0.22419 0.19754 0.74817 0.51824 0.51949 0.48233 0.45993 0.21725 0.20638 0.31151 0.05266 0.33909 0.13353 0.13438 0.00737 0.00851 0.01180 0.01553 0.01249 1.10444 0.88472 0.21630 0.22347 0.19503 0.75465 0.50137 0.51133 0.46988 0.46506 0.21758 0.25551 0.31145 -0.16940 -0.10772 0.10987 -0.01909 0.00701 0.00958 0.01249 0.01685 0.01407 1.10443 0.88471 0.21577 0.22444 0.19592 0.75681 0.50069 0.51315 0.47167 0.44337 0.24319 0.24246 0.27479 0.22290 0.01088 0.02813 -0.03669 0.01147 0.00892 0.00918 0.01180 0.01654 1.10440 0.88470 0.21484 0.22811 0.19567 0.75445 0.49833 0.52107 0.47271 0.47108 0.28284 0.16577 0.29698 -0.06857 0.10918 -0.11553 0.06255 0.00703 0.01001 0.01148 0.01649 0.01358 0.27244 0.49663 0.02420 -0.06197 0.00501 0.01151 0.00812 0.27220 0.49382 0.02278 -0.03264 0.00812 0.01128 0.00510 0.27157 0.49538 0.02910 -0.04033 0.01192 0.00446 0.00841 1.10429 0.88498 0.21458 0.20578 0.21947 0.74193 0.52294 0.51184 0.52933 0.37183 0.26167 0.19642 0.31672 0.34104 -0.00372 -0.07482 0.05363 0.01485 0.00681 0.01029 0.01208 0.01379 0.26789 0.47471 0.00818 0.00888 0.00474 0.00477 0.01345 0.26789 0.47469 0.00820 0.00890 0.01106 0.00658 0.00531 1.10446 0.88463 0.21518 0.22420 0.19655 0.76804 0.49162 0.52651 0.47345 0.35997 0.07350 0.21296 0.22373 0.37133 0.14079 0.41041 0.14955 0.01667 0.01921 0.01498 0.02351 0.02989 1.10439 0.88472 0.20916 0.23261 0.19663 0.75783 0.49877 0.52288 0.47839 0.43054 0.29011 0.22293 0.31015 -0.66084 -0.15865 0.19543 -0.06132 0.01094 0.00892 0.01435 0.01609 0.02087 1.10451 0.88464 0.21598 0.21819 0.19551 0.76247 0.50322 0.49293 0.46999 0.46004 0.25966 0.12764 0.26543 -0.32920 0.05416 -0.02898 0.06299 0.01053 0.00963 0.01989 0.02277 0.02225 1.10445 0.88464 0.21589 0.22779 0.19169 0.75891 0.50300 0.51780 0.46383 0.46536 0.20667 0.21201 0.28766 -0.63615 0.02556 0.00621 0.05867 0.00683 0.00943 0.01301 0.01486 0.01625 1.10438 0.88472 0.21733 0.22482 0.19837 0.75287 0.50403 0.51367 0.47759 0.46661 0.22798 0.28177 0.28552 0.18200 0.00108 0.10448 -0.02268 0.00972 0.00966 0.00833 0.01292 0.01433 0.27367 0.49213 0.02500 -0.06821 0.01207 0.00397 0.00697 0.27117 0.49421 0.02050 -0.05607 0.00681 0.00879 0.00903 0.27131 0.49095 0.01734 -0.04459 0.00629 0.01299 0.00540 1.09560 0.89551 0.25151 0.26656 0.25253 0.88237 0.57124 0.59684 0.57142 0.79394 0.33091 0.35754 0.44123 -0.12707 -0.08785 -0.07896 -0.06639 0.00532 0.00727 0.00614 0.01110 0.00594 1.13278 0.85386 0.20137 0.07670 0.18036 0.67060 0.36620 0.18484 0.32172 0.21478 0.03767 0.05414 0.06555 -0.03853 0.02119 0.00635 0.01162 0.07724 0.10055 0.04475 0.04330 0.04159 1.07784 0.91683 0.37412 0.39376 0.41225 1.07735 0.76767 0.78872 0.81984 0.87705 0.46560 0.59954 0.59402 -0.22665 0.00202 0.01208 0.03364 0.00055 0.00120 0.00026 0.00119 0.00114 1.07784 0.91683 0.42091 0.39452 0.36471 1.07735 0.83182 0.78958 0.75483 0.87705 0.61669 0.60192 0.44057 -0.22653 0.03158 0.01668 -0.00048 0.00206 0.00085 0.00123 0.00011 0.00009 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 C C C C C C H H H C H H C C C C C H H H N B F F 0.002480 -0.213761 -0.809019 0.015554 -0.354541 -0.137156 0.244058 0.219316 0.219481 -0.455733 0.217390 0.217377 -0.931135 0.475088 0.195752 0.445618 -0.459474 0.254395 0.245555 0.240305 0.017295 0.331358 0.009981 0.009817 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 24 C C C C C C C C C C C C N B F F 0.002480 -0.213761 -0.809019 0.259611 -0.135225 0.082325 -0.020966 -0.931135 0.475088 0.450147 0.691173 -0.219169 0.017295 0.331358 0.009981 0.009817 -0.00000 175.064 -42.185 220.976 35.013 30.875 134.525 174.048 -26.291 197.336 34.622 25.543 142.210 -4.2084 -0.0008 -0.0007 -0.0002 6.9782 14.5741 38.8437 80.5149 87.0276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7843 80.4895 87.0004 100.8796 155.0040 235.0786 242.8909 264.8228 296.0938 344.6250 435.4126 437.7357 476.8708 523.1162 560.1775 562.4683 585.5930 588.1573 644.7411 658.6390 695.8233 753.1211 789.3608 796.2074 809.4037 832.7916 862.4388 915.8132 930.4982 961.3795 990.3507 1014.5275 1017.5484 1050.4291 1078.0201 1102.2566 1136.8261 1149.2084 1175.3879 1203.4994 1207.3489 1211.7196 1267.2774 1297.7463 1304.1998 1326.3817 1335.1697 1353.0097 1384.9221 1448.3586 1455.2916 1480.1113 1523.8345 1538.3502 1652.2474 1664.6623 1672.8419 1683.2338 3061.8019 3101.4948 3183.7600 3186.4366 3192.5325 3194.9693 3209.0954 3220.1753 10.5896 6.4018 10.0872 5.6506 5.2435 6.5332 2.1766 4.8639 8.9213 5.5647 7.0427 3.8276 2.8846 6.0277 5.5770 4.0053 8.7700 3.6558 6.9555 7.9028 7.5229 3.9947 5.5841 1.2605 1.3609 4.5685 5.4783 6.4301 1.5981 1.5211 1.5299 1.3485 1.4152 5.7777 2.2979 2.3265 1.9707 1.9585 1.1420 1.7756 1.4133 2.1079 2.0555 3.7224 12.3006 2.3325 3.0600 4.4696 2.9530 1.1568 2.5249 2.7507 2.8694 3.5326 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