Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 58 59 284 (5D, 7F) def2SVP 87 87 C1[X(C8H18BIN3)] C1[X(C8H18BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 275.8211699999999 0 2 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.5998,-.1037,-.7347;-3.5516,1.1015,.4261;-3.6439,1.1872,-1.0621;-3.5774,.1923,-1.5304;-4.6067,1.6331,-1.3912;-2.8422,1.8149,-1.4829;-3.183,2.325,1.1995;-4.0498,3.007,1.3333;-2.8189,2.0721,2.2084;-2.3978,2.9053,.6889;-4.2439,-.0185,1.1312;-4.1529,-.965,.5748;-3.8335,-.1767,2.1415;-5.3304,.1786,1.2536;2.4259,-.02,-.3282;3.5085,.8028,1.395;2.4475,2.4652,-.1829;2.8494,2.6454,-1.1871;2.8123,1.1341,.2674;3.5901,-.4847,1.5339;2.9242,-.9746,.4651;1.3523,2.5469,-.2151;1.5176,-.1901,-1.6272;1.6505,.7537,-2.3811;1.6747,-1.2802,-2.1375;3.9369,1.5315,2.0793;2.8575,3.1999,.52;2.7263,-2.4028,.3086;1.6499,-2.6215,.3103;3.1627,-2.7427,-.6383;3.2182,-2.8939,1.1541; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_tBuI_add2.log chk=1tay_tBuI_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 4 6 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 26 18 19 22 27 21 28 24 25 29 30 31 3.0963 3.0445 2.2994 1.4935 1.4936 1.4935 1.1017 1.111 1.1017 1.111 1.1019 1.1019 1.1017 1.1019 1.111 1.3549 1.3375 1.5941 1.366 1.2976 1.0876 1.0966 1.4518 1.0987 1.0963 1.3512 1.4504 1.2152 1.2138 1.0983 1.0967 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 7 2 2 2 4 4 5 1 1 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 6 23 23 7 11 11 4 5 6 5 6 6 3 3 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 26 26 19 22 27 22 27 27 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 33.7259 142.1279 127.3401 118.9624 118.998 118.9579 111.5977 111.826 111.6127 106.7885 107.952 106.787 92.013 94.7647 111.8805 111.5713 111.5469 106.7658 106.7643 108.0388 111.5627 111.5878 111.8596 107.9902 106.7881 106.7781 103.9413 127.7035 128.2727 111.1645 123.8968 124.9386 110.0318 109.0445 109.8696 109.1335 108.7615 109.9873 107.5575 124.9575 127.3309 104.125 113.2067 126.0161 120.6349 101.7937 108.1967 108.4309 111.1191 111.3852 114.9932 109.247 110.1209 107.2913 109.2436 110.4833 110.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 23 4 23 4 4 4 6 6 6 7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 5 6 2 4 5 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 26 26 19 26 18 18 22 22 27 27 16 16 15 15 15 20 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 21 4 4 6 6 23 23 23 23 23 23 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 6 6 6 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 28 3 3 3 3 15 24 25 15 24 25 4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 1 1 1 1 1 1 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 31 -30.1332 -111.7002 30.2255 160.4245 167.1167 49.9817 -75.3527 123.4235 6.2885 -119.0459 160.4809 -79.9687 39.59 -39.5603 79.9901 -160.4511 79.7907 -160.6689 -39.7312 -80.1763 39.3642 160.3019 39.571 160.4691 -79.9777 -160.4692 -39.5712 79.9821 -68.9409 168.5725 54.0619 67.3281 -55.6656 -170.1771 -0.6959 -176.4572 176.1958 0.4344 0.668 176.3241 -176.1995 -0.5434 -85.1801 29.8208 159.4397 90.9763 -154.0228 -24.4039 0.5302 176.1611 -179.615 -3.9841 -0.1162 -179.9691 -62.5978 122.4865 57.0136 -117.9021 177.0101 2.0945 -0.3567 -176.2737 -56.9956 62.985 -176.7899 118.3638 -121.6556 -1.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 298 A 284 A 493 298 968.6647823911 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 110 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00012 0.00027 0.00040 0.00065 0.00082 0.00092 0.00218 0.00377 0.00579 0.00586 0.00648 0.01201 0.01564 0.01644 0.01676 0.02221 0.03223 0.03442 0.04283 0.05123 0.05483 0.05893 0.06215 0.06332 0.06662 0.06940 0.06993 0.07143 0.07554 0.07739 0.07870 0.07934 0.08979 0.09947 0.10518 0.10641 0.13195 0.14700 0.15248 0.15438 0.15686 0.15811 0.15904 0.15972 0.16062 0.16087 0.16209 0.16400 0.16818 0.17099 0.19667 0.20459 0.21963 0.22445 0.23563 0.23883 0.24456 0.25611 0.26111 0.29405 0.30389 0.31695 0.32052 0.32320 0.32502 0.32575 0.33168 0.33320 0.33335 0.33487 0.33552 0.33682 0.33847 0.34000 0.34129 0.34207 0.34378 0.34474 0.35204 0.37189 0.39081 0.42077 0.47479 0.52630 0.56626 0.69141 -2.77956641e-08 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 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 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 7.31876 7.32669 4.34536 2.82236 2.82258 2.82242 2.08180 2.09941 2.08196 2.09950 2.08237 2.08226 2.08193 2.08226 2.09945 2.56037 2.52744 3.01252 2.58135 2.45202 2.05535 2.07233 2.74350 2.07618 2.07168 2.55333 2.74081 2.29642 2.29384 2.07554 2.07243 2.06840 0.46403 2.59282 2.57854 2.07628 2.07695 2.07606 1.94775 1.95173 1.94791 1.86388 1.88415 1.86379 1.53013 1.52634 1.95261 1.94732 1.94692 1.86339 1.86338 1.88565 1.94721 1.94759 1.95226 1.88474 1.86382 1.86362 1.81411 2.22881 2.23882 1.94016 2.16242 2.18060 1.92043 1.90320 1.91759 1.90474 1.89823 1.91963 1.87725 2.18098 2.22227 1.81734 1.97583 2.19938 2.10550 1.77661 1.88839 1.89244 1.93938 1.94407 2.00704 1.90674 1.92206 1.87256 1.90672 1.92827 1.92726 -0.60631 -2.53911 0.60637 2.59509 -2.97336 1.26546 -0.92205 2.40852 0.36415 -1.82336 2.80178 -1.39477 0.69186 -0.68996 1.39667 -2.79988 1.39368 -2.80319 -0.69234 -1.39795 0.68837 2.79922 0.69141 2.80148 -1.39514 -2.80029 -0.69021 1.39634 -0.91384 -3.05167 1.23286 0.91635 -1.23025 3.05423 -0.01210 -3.07977 3.07521 0.00754 0.01159 3.07741 -3.07530 -0.00948 -1.48670 0.52043 2.78276 1.58778 -2.68829 -0.42595 0.00925 3.07465 -3.13491 -0.06951 -0.00206 -3.14105 -1.09296 2.13730 0.99468 -2.05825 3.08899 0.03606 -0.00616 -3.07653 -0.99430 1.09990 -3.08507 2.06634 -2.12265 -0.02443 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00001 -0.00001 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 0.00001 -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 -0.00001 -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 -0.00123 -0.00004 -0.00009 -0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00010 -0.00014 0.00003 0.00003 0.00009 -0.00003 0.00005 0.00005 -0.00001 0.00002 -0.00008 0.00019 -0.00038 0.00012 -0.00009 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00011 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00000 -0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00001 -0.00012 0.00012 -0.00003 -0.00001 0.00009 -0.00008 -0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00001 0.00011 0.00002 0.00002 0.00005 -0.00000 0.00001 0.00013 0.00008 0.00009 -0.00020 -0.00020 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-0.00002 0.00007 -0.00003 0.00006 0.00017 0.00011 0.00021 0.00007 0.00017 -0.00009 -0.00010 0.00004 -0.00012 -0.00001 0.00005 -0.00011 0.00000 7.31818 7.32639 4.34524 2.82228 2.82254 2.82237 2.08181 2.09943 2.08196 2.09949 2.08240 2.08226 2.08195 2.08226 2.09944 2.56032 2.52748 3.01251 2.58136 2.45203 2.05533 2.07232 2.74352 2.07619 2.07169 2.55342 2.74078 2.29643 2.29384 2.07554 2.07243 2.06840 0.46405 2.59259 2.57863 2.07637 2.07692 2.07610 1.94775 1.95174 1.94796 1.86383 1.88412 1.86381 1.53035 1.52643 1.95268 1.94726 1.94689 1.86339 1.86342 1.88564 1.94719 1.94758 1.95230 1.88479 1.86376 1.86363 1.81413 2.22882 2.23880 1.94020 2.16241 2.18058 1.92046 1.90323 1.91756 1.90474 1.89824 1.91959 1.87725 2.18094 2.22230 1.81730 1.97581 2.19940 2.10549 1.77662 1.88842 1.89250 1.93940 1.94400 2.00701 1.90669 1.92200 1.87261 1.90664 1.92831 1.92735 -0.60627 -2.53965 0.60633 2.59439 -2.97295 1.26584 -0.92169 2.40898 0.36458 -1.82295 2.80140 -1.39521 0.69148 -0.69001 1.39656 -2.79993 1.39394 -2.80294 -0.69216 -1.39800 0.68831 2.79908 0.69135 2.80146 -1.39514 -2.80001 -0.68989 1.39669 -0.91408 -3.05190 1.23267 0.91665 -1.22997 3.05459 -0.01212 -3.07971 3.07526 0.00767 0.01166 3.07749 -3.07529 -0.00947 -1.48678 0.52039 2.78264 1.58778 -2.68824 -0.42599 0.00921 3.07452 -3.13484 -0.06953 -0.00198 -3.14109 -1.09290 2.13746 0.99479 -2.05804 3.08906 0.03624 -0.00626 -3.07663 -0.99425 1.09978 -3.08507 2.06639 -2.12276 -0.02442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001556 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278503e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 4 6 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 26 18 19 22 27 21 28 24 25 29 30 31 3.8729 3.8771 2.2995 1.4935 1.4936 1.4936 1.1016 1.111 1.1017 1.111 1.1019 1.1019 1.1017 1.1019 1.111 1.3549 1.3375 1.5942 1.366 1.2976 1.0876 1.0966 1.4518 1.0987 1.0963 1.3512 1.4504 1.2152 1.2138 1.0983 1.0967 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 7 2 2 2 4 4 5 1 1 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 6 23 23 7 11 11 4 5 6 5 6 6 3 3 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 26 26 19 22 27 22 27 27 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 26.5869 148.5578 147.7395 118.9619 119.0007 118.9495 111.5977 111.8259 111.607 106.7925 107.9538 106.7876 87.67 87.453 111.8763 111.5734 111.5501 106.7644 106.7636 108.0398 111.567 111.5889 111.8562 107.9875 106.7892 106.7776 103.941 127.7014 128.275 111.1629 123.8975 124.9394 110.0326 109.0454 109.8696 109.1335 108.7603 109.9867 107.5584 124.961 127.3267 104.1259 113.2068 126.015 120.636 101.7923 108.1965 108.4289 111.1185 111.3869 114.995 109.2482 110.1257 107.29 109.2469 110.4818 110.4238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 23 4 23 4 4 4 6 6 6 7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 5 6 2 4 5 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 26 26 19 26 18 18 22 22 27 27 16 16 15 15 15 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 4 4 6 6 23 23 23 23 23 23 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 6 6 6 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 3 3 3 3 15 24 25 15 24 25 4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 1 1 1 1 1 1 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 -34.7392 -145.4803 34.7423 148.6876 -170.3609 72.5054 -52.8298 137.9981 20.8644 -104.4708 160.5301 -79.9145 39.6409 -39.5319 80.0235 -160.4211 79.8519 -160.611 -39.6683 -80.0965 39.4406 160.3833 39.6149 160.5132 -79.9359 -160.4446 -39.5463 80.0047 -52.359 -174.8481 70.6379 52.503 -70.4882 174.9945 -0.6933 -176.458 176.1968 0.4321 0.6641 176.3225 -176.2016 -0.5432 -85.1814 29.8183 159.4406 90.9729 -154.0274 -24.4051 0.5297 176.1645 -179.6173 -3.9825 -0.1179 -179.9691 -62.622 122.458 56.9911 -117.9289 176.9862 2.0662 -0.3531 -176.2721 -56.9689 63.0194 -176.7613 118.3928 -121.6189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0211634638 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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.5998,-.1037,-.7347;-3.5516,1.1015,.4261;-3.6439,1.1872,-1.0621;-3.5774,.1923,-1.5304;-4.6067,1.6331,-1.3912;-2.8422,1.8149,-1.4829;-3.183,2.325,1.1996;-4.0498,3.007,1.3333;-2.8189,2.0721,2.2084;-2.3978,2.9053,.6889;-4.2439,-.0184,1.1312;-4.1529,-.965,.5748;-3.8336,-.1768,2.1415;-5.3304,.1786,1.2536;2.4259,-.02,-.3282;3.5085,.8028,1.395;2.4475,2.4652,-.1829;2.8494,2.6454,-1.1871;2.8123,1.134,.2674;3.5901,-.4847,1.5339;2.9242,-.9746,.4651;1.3523,2.5469,-.2151;1.5176,-.1901,-1.6272;1.6505,.7537,-2.3811;1.6748,-1.2802,-2.1375;3.9369,1.5315,2.0793;2.8575,3.1999,.52;2.7263,-2.4028,.3086;1.6499,-2.6215,.3103;3.1627,-2.7427,-.6383;3.2182,-2.894,1.1541; 0.000000 3.393155 0.000000 3.322681 1.493499 0.000000 3.096277 2.157641 1.101651 0.000000 4.416243 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1.92487 1.94134 1.95255 1.96125 1.96388 1.96546 1.98407 1.99335 2.00912 2.01381 2.04689 2.05074 2.06633 2.07392 2.09957 2.15021 2.15994 2.16787 2.18454 2.22764 2.24831 2.28037 2.28138 2.30402 2.30648 2.31099 2.36247 2.37023 2.40822 2.42898 2.45916 2.47390 2.47502 2.48722 2.51505 2.54418 2.54543 2.56266 2.58721 2.61260 2.63938 2.64319 2.65344 2.65700 2.66923 2.70745 2.74267 2.75070 2.75979 2.80061 2.82506 2.82801 2.84514 2.86965 2.89870 2.98838 2.99447 3.00707 3.00966 3.01131 3.01236 3.01882 3.02543 3.02753 3.04112 3.08000 3.14151 3.17274 3.17357 3.25360 3.40195 3.45973 3.54378 18.97305 19.01440 19.45607 56.72999 2-A. 4.7570 3.5605 1.5482 6.1403 -93.0099 -90.2412 -108.0747 5.0400 0.0708 -5.5544 4.0987 6.8674 -10.9661 5.0400 0.0708 -5.5544 0.8608 -4.2519 -5.4383 39.0268 1.4316 -7.7388 -12.9501 -1.0158 3.2416 -8.3571 -4794.7694 -953.4121 -757.9341 58.9121 2.8703 88.3345 -17.1036 28.9498 -17.4878 -838.0130 -958.2713 -278.6035 -13.0576 44.3358 18.8472 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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.4492,.3349,-.9103;-3.6844,1.094,.3259;-4.3051,1.3288,-1.0122;-4.25,.4308,-1.6479;-5.3799,1.5968,-.9276;-3.8123,2.1554,-1.5485;-3.2682,2.2704,1.1466;-4.1299,2.733,1.6738;-2.5373,1.9862,1.9208;-2.8162,3.059,.5237;-3.8978,-.2204,1.0024;-3.8575,-1.0561,.2856;-3.1401,-.4032,1.7812;-4.8892,-.2728,1.501;2.523,-.0052,-.2956;3.6117,.7664,1.4472;2.9169,2.4529,-.2996;3.4028,2.4999,-1.2816;3.0448,1.1174,.255;3.486,-.5058,1.6692;2.8194,-.965,.5874;1.8514,2.6945,-.4149;1.6804,-.1292,-1.6432;2.0024,.7287,-2.4414;1.6992,-1.2638,-2.0742;4.1044,1.4696,2.115;3.3909,3.1659,.3851;2.4144,-2.3552,.504;1.3192,-2.4102,.4419;2.8509,-2.8226,-.3869;2.772,-2.8532,1.4107; 0.000000 3.545606 0.000000 3.983239 1.493527 0.000000 3.872919 2.157656 1.101639 0.000000 5.089677 2.167631 1.110959 1.776235 0.000000 3.877116 2.157839 1.101728 1.782039 1.776249 0.000000 3.990537 1.493643 2.573328 3.486767 3.035697 2.751888 0.000000 5.096694 2.168397 3.035952 4.043344 3.101797 3.289044 1.111010 0.000000 3.886160 2.157689 3.486978 4.252990 4.042903 3.699979 1.101943 1.776195 0.000000 3.883280 2.157357 2.751163 3.698469 3.288877 2.470308 1.101886 1.776140 1.783384 0.000000 3.982444 1.493560 2.573771 2.751808 3.037051 3.486953 2.573193 3.037655 2.750129 3.486132 0.000000 3.870605 2.157358 2.751770 2.470562 3.290500 3.698614 3.486280 4.044578 3.697536 4.251401 1.101709 0.000000 3.876861 2.157766 3.487133 3.699558 4.044092 4.252706 2.750917 3.290492 2.468202 3.697701 1.101887 1.782606 0.000000 5.088993 2.168054 3.036815 3.289296 3.103893 4.044185 3.036654 3.105091 3.287959 4.043905 1.110982 1.776272 1.776280 0.000000 3.054040 6.334544 6.993940 6.920398 8.088343 6.809795 6.387221 7.459008 5.872375 6.210267 6.554196 6.492477 6.044966 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1.351165 0.000000 3.332544 5.809995 6.334336 6.623544 7.332086 5.801085 5.369245 6.335587 5.021771 4.774977 6.599903 6.866504 6.271659 7.609983 2.784571 3.206876 1.098669 1.787733 2.088159 4.154252 3.915860 0.000000 2.299467 5.844213 6.192715 5.956765 7.303344 5.949594 6.166858 7.276946 5.913205 5.922770 6.174454 5.936968 5.919347 7.284691 1.594156 3.752737 3.162522 3.163827 2.649307 3.791360 2.640373 3.084015 0.000000 2.917107 6.334930 6.495151 6.309564 7.585742 6.053354 6.559749 7.652246 6.420200 6.118896 6.897312 6.705240 6.749570 8.002505 2.326811 4.208670 2.897673 2.538419 2.916925 4.541198 3.565085 2.827328 1.215215 0.000000 2.919887 6.348430 6.625729 6.200470 7.720797 6.507161 6.894882 7.999984 6.668592 6.769331 6.471500 6.040554 6.246847 7.561165 2.329391 4.492242 4.294885 4.206691 3.592498 4.216726 2.903160 4.294702 1.213850 2.048595 0.000000 5.583409 8.000460 8.973134 9.221360 9.961159 8.750104 7.478904 8.342251 6.664585 7.276865 8.253980 8.550790 7.490009 9.181368 3.238316 1.087644 2.864849 3.618124 2.169354 2.117337 3.148314 3.602342 4.749270 5.072250 5.550264 0.000000 4.943570 7.372701 8.034603 8.366404 9.006218 7.526295 6.762059 7.642612 6.236489 6.209559 8.060586 8.388911 7.572397 9.034955 3.357509 2.633376 1.096286 1.794900 2.081659 3.890995 4.175221 1.797857 4.230551 3.982092 5.341579 2.525729 0.000000 4.175732 7.008859 7.811631 7.537013 8.855423 7.957984 7.355371 8.371722 6.736060 7.528133 6.682029 6.408710 6.024401 7.659850 2.484673 3.473890 4.900674 5.266684 3.538112 2.434435 1.450372 5.163439 3.178742 4.284335 2.889615 4.481089 5.608100 0.000000 3.534226 6.109722 6.908423 6.591981 7.925207 7.151075 6.591593 7.593577 6.032246 6.857094 5.685627 5.353111 5.070176 6.650919 2.788685 4.044412 5.172278 5.605463 3.931436 3.134991 2.088109 5.203384 3.111413 4.316531 2.790911 5.060520 5.948797 1.098331 0.000000 4.597219 7.652364 8.296598 7.911901 9.357887 8.398112 8.107703 9.156591 7.581777 8.218193 7.365265 6.969623 6.815145 8.365160 2.837890 4.101711 5.276683 5.425383 3.996653 3.162062 2.097828 5.607016 3.194228 4.189613 2.569746 5.123790 6.062206 1.096683 1.789737 0.000000 5.091861 7.644791 8.569980 8.333591 9.577259 8.786120 7.925015 8.883194 7.202023 8.183452 7.182265 6.960289 6.410335 8.084648 3.329346 3.715921 5.576858 6.025177 4.144328 2.467157 2.060403 5.912504 4.235370 5.316113 3.977683 4.577922 6.137178 1.094552 1.801578 1.799591 0.000000 C8H18BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.5999,-.1069,-.7345;-3.8162,.0723,.7469;-4.5585,.2857,-.5314;-4.4149,-.5548,-1.2289;-5.6526,.3796,-.3629;-4.2345,1.2079,-1.0396;-3.5236,1.2494,1.6186;-4.4051,1.5426,2.2279;-2.7052,1.0368,2.3252;-3.2402,2.1328,1.024;-3.7817,-1.2961,1.3445;-3.6677,-2.0728,.5715;-2.9517,-1.4048,2.061;-4.7161,-1.5292,1.8983;2.4258,-.0203,-.3282;3.5078,.8078,1.3928;2.4459,2.4653,-.1895;2.8482,2.6432,-1.194;2.8114,1.1355,.2643;3.5901,-.4793,1.5352;2.9246,-.9724,.4677;1.3507,2.5462,-.2224;1.5176,-.1944,-1.6267;1.6499,.7474,-2.3831;1.6754,-1.2858,-2.1342;3.9358,1.5386,2.0752;2.8551,3.202,.5117;2.7275,-2.4012,.3151;1.6512,-2.6205,.3168;3.1646,-2.7436,-.6306;3.2192,-2.8898,1.1622; 0.9042618 0.2425106 0.2386263 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 293 MxSgAt= 31 MxSgA2= 31. 1 0.7549 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00003 0.22236 -0.03942 0.00552 0.02371 0.00536 -0.03974 0.02382 0.00563 0.00564 -0.03930 0.00577 0.00577 0.02442 -0.00079 -0.00005 0.00005 0.00002 0.00025 0.00006 0.00040 0.00002 0.00363 -0.00015 0.00001 -0.00000 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.02467 249.97388 -44.31445 24.66635 105.97345 23.97154 -44.67244 106.47121 25.14624 25.20316 -44.18498 25.78796 25.79951 109.14493 -0.88743 -0.05830 0.06127 0.06720 0.08226 0.01780 0.13046 0.07942 5.20148 -0.67723 0.04453 -0.00430 -0.00179 -0.04700 0.08965 0.04846 0.00168 0.00880 89.19689 -15.81250 8.80157 37.81396 8.55364 -15.94024 37.99158 8.97280 8.99311 -15.76630 9.20179 9.20591 38.94563 -0.31666 -0.02080 0.02186 0.02398 0.02935 0.00635 0.04655 0.02834 1.85602 -0.24165 0.01589 -0.00153 -0.00064 -0.01677 0.03199 0.01729 0.00060 0.00823 83.38231 -14.78171 8.22781 35.34894 7.99604 -14.90112 35.51497 8.38788 8.40687 -14.73852 8.60194 8.60579 36.40683 -0.29601 -0.01945 0.02044 0.02241 0.02744 0.00594 0.04352 0.02649 1.73503 -0.22590 0.01485 -0.00143 -0.00060 -0.01568 0.02990 0.01616 0.00056 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 0.002723 0.948087 -0.005750 -0.007283 -0.000742 -0.007464 -0.007989 -0.004225 -0.006300 -0.005271 -0.001067 -0.006479 -0.007718 0.003504 0.001063 0.000754 0.000980 0.000577 0.001835 0.000934 0.001965 0.001374 0.006859 0.000712 0.000671 0.000561 0.000614 0.000636 0.000734 0.000480 0.000468 -0.000938 -0.426638 -0.008343 0.001733 -0.008021 -0.009011 0.017120 0.012582 0.007397 0.013805 -0.002097 0.010891 -0.006511 -0.003902 -0.000594 -0.000352 -0.000371 -0.000292 -0.001291 -0.000717 -0.001776 -0.000508 -0.004571 -0.000963 0.000267 -0.000235 -0.000148 -0.000267 -0.000228 -0.000153 -0.000210 -0.001785 -0.521449 0.014093 0.005550 0.008763 0.016475 -0.009130 -0.008358 -0.001097 -0.008534 0.003164 -0.004413 0.014229 0.000398 -0.000469 -0.000402 -0.000609 -0.000284 -0.000544 -0.000217 -0.000188 -0.000866 -0.002288 0.000251 -0.000938 -0.000326 -0.000465 -0.000369 -0.000506 -0.000327 -0.000258 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 -0.002690 -0.389149 0.000851 0.001258 0.000739 -0.000896 -0.001485 -0.005362 0.004300 0.007157 0.006181 0.004898 -0.000010 0.005398 -0.000117 0.000201 0.000583 0.000369 0.000156 -0.000107 -0.000449 0.001029 -0.001264 -0.000217 -0.000752 0.000268 0.000562 -0.000422 -0.000709 -0.000402 -0.000299 -0.001405 0.107566 0.008176 0.001223 0.008793 -0.003168 0.000224 -0.000468 0.002860 -0.000794 -0.008928 -0.001897 -0.002758 -0.008658 -0.000103 0.000106 -0.000447 -0.000502 -0.001320 -0.000379 -0.001736 -0.000884 -0.005249 -0.001124 -0.000808 0.000104 -0.000226 0.000134 0.000193 0.000012 0.000182 0.001827 -0.028315 0.005501 0.013183 0.003501 -0.001183 0.004569 0.003304 0.012119 -0.004674 -0.010286 -0.010150 -0.007789 -0.006741 0.000168 0.000038 -0.000152 -0.000189 0.000162 0.000073 0.000222 -0.000375 0.000542 -0.000467 0.000351 0.000044 -0.000106 -0.000077 -0.000165 -0.000025 -0.000087 0.1507 0.7024 -0.6957 0.5504 0.5249 0.6492 0.8212 -0.4808 -0.3075 -0.0033 -0.0015 0.0048 -0.357 -0.161 0.519 -0.128 -0.058 0.185 -0.119 -0.054 0.173 1 I 127 -0.1062 -0.1308 0.9857 0.2413 0.9583 0.1532 0.9646 -0.2541 0.0702 -0.5293 -0.5291 1.0584 -71.025 -71.007 142.031 -25.343 -25.337 50.68 -23.691 -23.685 47.377 2 C 13 0.4802 0.8067 -0.3445 0.8154 -0.5553 -0.1637 0.3233 0.2023 0.9244 -0.0102 -0.008 0.0182 -1.367 -1.07 2.436 -0.488 -0.382 0.869 -0.456 -0.357 0.813 3 C 13 -0.0656 0.7572 -0.6498 0.9953 0.003 -0.097 0.0715 0.6531 0.7539 -0.0097 -0.0074 0.0171 -5.169 -3.947 9.117 -1.845 -1.409 3.253 -1.724 -1.317 3.041 4 H 1 0.2381 0.9236 -0.3004 0.8332 -0.3532 -0.4256 0.4992 0.149 0.8536 -0.009 -0.0055 0.0145 -4.786 -2.959 7.745 -1.708 -1.056 2.764 -1.596 -0.987 2.583 5 H 1 0.4951 0.8632 0.0991 0.8595 -0.5032 0.0896 -0.1272 -0.0408 0.991 -0.0097 -0.0073 0.0169 -5.154 -3.879 9.033 -1.839 -1.384 3.223 -1.719 -1.294 3.013 6 H 1 -0.2334 -0.1739 0.9567 0.9708 0.0139 0.2393 -0.0549 0.9847 0.1656 -0.01 -0.008 0.018 -1.344 -1.068 2.412 -0.48 -0.381 0.86 -0.448 -0.356 0.804 7 C 13 -0.1046 -0.1766 0.9787 0.956 0.2534 0.1479 -0.2741 0.9511 0.1423 -0.0089 -0.0057 0.0146 -4.751 -3.051 7.802 -1.695 -1.089 2.784 -1.585 -1.018 2.602 8 H 1 0.0653 -0.5879 0.8063 0.9744 -0.1367 -0.1786 0.2152 0.7973 0.5639 -0.0097 -0.0074 0.0171 -5.177 -3.963 9.139 -1.847 -1.414 3.261 -1.727 -1.322 3.049 9 H 1 -0.2673 0.2662 0.9261 0.9137 -0.2353 0.3313 0.3061 0.9348 -0.1803 -0.0096 -0.0074 0.0171 -5.148 -3.949 9.097 -1.837 -1.409 3.246 -1.717 -1.317 3.034 10 H 1 0.1619 0.7263 0.6681 0.848 -0.4486 0.2823 -0.5047 -0.5208 0.6885 -0.0102 -0.0073 0.0175 -1.366 -0.981 2.347 -0.488 -0.35 0.837 -0.456 -0.327 0.783 11 C 13 -0.2323 0.4759 0.8482 0.9482 -0.0833 0.3064 0.2165 0.8755 -0.4319 -0.0096 -0.0075 0.0171 -5.116 -4.013 9.129 -1.825 -1.432 3.258 -1.706 -1.339 3.045 12 H 1 0.4787 0.8166 0.3225 0.8717 -0.4859 -0.0635 -0.1048 -0.3115 0.9445 -0.0096 -0.0075 0.0171 -5.118 -4.008 9.126 -1.826 -1.43 3.256 -1.707 -1.337 3.044 13 H 1 0.1425 0.735 0.663 0.7238 -0.5343 0.4367 0.6752 0.4176 -0.6081 -0.0089 -0.0057 0.0146 -4.768 -3.043 7.811 -1.701 -1.086 2.787 -1.59 -1.015 2.606 14 H 1 0.0217 0.826 -0.5632 0.1045 0.5584 0.823 0.9943 -0.0767 -0.0742 -7.0E-4 -4.0E-4 0.0011 -0.095 -0.049 0.145 -0.034 -0.018 0.052 -0.032 -0.016 0.048 15 C 13 0.0038 -0.4834 0.8754 -0.1968 0.8579 0.4746 0.9804 0.1741 0.0919 -4.0E-4 -4.0E-4 8.0E-4 -0.057 -0.051 0.107 -0.02 -0.018 0.038 -0.019 -0.017 0.036 16 C 13 0.2546 -0.004 0.967 -0.325 0.9415 0.0894 0.9108 0.337 -0.2384 -7.0E-4 -6.0E-4 0.0013 -0.097 -0.079 0.176 -0.035 -0.028 0.063 -0.032 -0.026 0.059 17 C 13 0.3592 0.1797 0.9158 -0.3623 0.9312 -0.0407 0.8601 0.3171 -0.3996 -5.0E-4 -4.0E-4 9.0E-4 -0.276 -0.228 0.505 -0.099 -0.081 0.18 -0.092 -0.076 0.168 18 H 1 -0.2457 0.8229 -0.5122 0.323 0.5678 0.7572 0.9139 0.0206 -0.4053 -0.0014 -0.001 0.0024 -0.055 -0.038 0.094 -0.02 -0.014 0.033 -0.019 -0.013 0.031 19 N 14 0.0379 0.9928 -0.1138 0.2939 0.0977 0.9508 0.9551 -0.0695 -0.2881 -7.0E-4 -3.0E-4 0.0011 -0.028 -0.013 0.041 -0.01 -0.004 0.015 -0.009 -0.004 0.014 20 N 14 0.1085 0.9939 -0.0199 0.4823 -0.0351 0.8753 0.8693 -0.1046 -0.4832 -0.0018 -0.0012 0.003 -0.071 -0.045 0.115 -0.025 -0.016 0.041 -0.024 -0.015 0.038 21 N 14 0.3029 0.0667 0.9507 -0.3841 0.9215 0.0578 0.8722 0.3827 -0.3048 -0.0012 -0.001 0.0021 -0.626 -0.513 1.139 -0.224 -0.183 0.406 -0.209 -0.171 0.38 22 H 1 0.2945 0.8449 0.4465 0.3043 -0.5258 0.7943 0.9059 -0.0981 -0.412 -0.0047 -0.0047 0.0094 -0.809 -0.797 1.607 -0.289 -0.285 0.573 -0.27 -0.266 0.536 23 B 11 0.3496 0.8028 0.483 0.5384 -0.5941 0.5977 0.7668 0.0511 -0.6399 -0.0013 -3.0E-4 0.0016 -0.714 -0.158 0.873 -0.255 -0.057 0.311 -0.238 -0.053 0.291 24 H 1 0.3738 -0.0291 0.9271 0.5142 0.8384 -0.181 0.7719 -0.5443 -0.3284 -0.0013 -3.0E-4 0.0015 -0.68 -0.144 0.824 -0.243 -0.051 0.294 -0.227 -0.048 0.275 25 H 1 0.0166 -0.4095 0.9122 -0.3116 0.8647 0.3938 0.9501 0.2908 0.1132 -3.0E-4 -3.0E-4 7.0E-4 -0.183 -0.166 0.35 -0.065 -0.059 0.125 -0.061 -0.056 0.117 26 H 1 0.2362 -0.0829 0.9682 -0.431 0.8841 0.1809 0.8709 0.46 -0.173 -5.0E-4 -4.0E-4 0.001 -0.273 -0.237 0.51 -0.097 -0.085 0.182 -0.091 -0.079 0.17 27 H 1 0.2951 0.8763 0.3807 -0.2514 -0.3132 0.9158 0.9218 -0.366 0.1279 -4.0E-4 -4.0E-4 8.0E-4 -0.059 -0.051 0.11 -0.021 -0.018 0.039 -0.02 -0.017 0.037 28 C 13 0.3396 0.7938 0.5045 -0.3534 -0.3894 0.8506 0.8717 -0.4672 0.1483 -6.0E-4 -5.0E-4 0.0011 -0.339 -0.273 0.612 -0.121 -0.097 0.218 -0.113 -0.091 0.204 29 H 1 0.374 0.7935 0.4801 -0.2272 -0.4235 0.8769 0.8992 -0.4371 0.0219 -4.0E-4 -3.0E-4 7.0E-4 -0.191 -0.17 0.361 -0.068 -0.061 0.129 -0.064 -0.057 0.12 30 H 1 1.87156336e+00 1.40081517e+00 6.09097015e-01 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 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 1 7 7 7 1 5 1 1 1 1 6 1 1 1 0.008647404 -0.002525406 0.000749724 -0.000841267 0.000454564 -0.000541666 -0.005290655 0.002923666 -0.000880264 -0.000760926 0.000896532 -0.000455312 -0.000822690 -0.000002474 0.000609427 -0.001467262 -0.000379352 -0.000062637 0.000090482 -0.000304701 0.000028034 0.000143804 -0.000075514 0.000045974 -0.000144285 0.000128576 0.000218526 0.000043985 -0.000101227 -0.000337278 0.000604964 0.000019340 0.000068535 -0.000173113 -0.000029663 -0.000180888 -0.000257312 -0.000004488 0.000232561 0.000123202 -0.000143101 0.000040900 0.000043243 -0.000165459 -0.000237230 0.000018168 -0.000094858 0.000099059 0.000009250 -0.000052276 0.000013485 -0.000000344 0.000000463 -0.000013540 -0.000035770 0.000071441 -0.000009583 0.000025998 0.000100012 0.000109224 0.000049696 -0.000071209 -0.000063400 0.000007045 -0.000007506 0.000013825 -0.000030368 -0.000849406 0.000630540 -0.000223718 0.000096049 0.000010755 0.000247159 -0.000008963 -0.000084782 -0.000001588 -0.000005419 -0.000000400 -0.000007161 0.000009912 0.000000060 0.000045388 0.000094362 -0.000005629 -0.000036876 0.000009697 0.000004455 -0.000007318 0.000011313 -0.000012450 0.000000865 0.000005095 0.000009974 0.008647404 0.001170980 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7548 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 open 1 1 1 -802.036058647723 -802.036059501823 -0.000000854099 -802.036059548515 -0.000000046693 -802.036059549543 -0.000000001028 -802.036059549906 -0.000000000364 -802.036059549942 -0.000000000036 -802.036059549958 -0.000000000016 -802.036059550 7 0.7549 6.120394560613e+02 -3.714928117162e+03 1.342385929568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572678768 LenY= 1572589523 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7549 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00003 0.22319 -0.03908 0.00572 0.02432 0.00575 -0.03939 0.02413 0.00565 0.00574 -0.03926 0.00574 0.00569 0.02422 -0.00057 -0.00007 -0.00005 0.00002 0.00047 0.00009 0.00073 0.00002 0.00392 -0.00015 -0.00014 -0.00000 0.00000 -0.00008 0.00003 0.00003 0.00000 0.02969 250.90901 -43.93175 25.58101 108.70455 25.69560 -44.28307 107.85911 25.25682 25.64264 -44.13358 25.63749 25.42933 108.25805 -0.64487 -0.08295 -0.05909 0.08483 0.15222 0.02993 0.23666 0.09407 5.61875 -0.69004 -0.62601 -0.00686 0.00231 -0.08932 0.14857 0.11421 0.00387 0.01059 89.53057 -15.67594 9.12794 38.78849 9.16883 -15.80130 38.48681 9.01226 9.14993 -15.74796 9.14810 9.07382 38.62917 -0.23010 -0.02960 -0.02109 0.03027 0.05432 0.01068 0.08445 0.03357 2.00491 -0.24622 -0.22338 -0.00245 0.00082 -0.03187 0.05301 0.04075 0.00138 0.00990 83.69424 -14.65406 8.53291 36.25994 8.57113 -14.77124 35.97793 8.42477 8.55346 -14.72138 8.55175 8.48231 36.11100 -0.21510 -0.02767 -0.01971 0.02830 0.05078 0.00998 0.07894 0.03138 1.87421 -0.23017 -0.20881 -0.00229 0.00077 -0.02979 0.04956 0.03810 0.00129 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 0.002655 0.780765 0.003803 -0.004315 0.007544 -0.005892 -0.007925 -0.005160 -0.003432 -0.006606 -0.007226 -0.007552 -0.005926 -0.003651 -0.000210 0.000585 0.000698 0.000478 0.002473 0.001026 0.003186 0.000950 0.007452 0.000646 0.000648 0.000494 0.000495 0.000644 0.000834 0.000455 0.000467 -0.001912 -0.525912 -0.009565 -0.007706 -0.008429 -0.002523 0.006275 0.003225 -0.003188 0.015077 0.010908 0.017118 0.004027 0.006129 -0.000533 -0.000318 -0.000203 -0.000135 -0.001961 -0.000898 -0.002794 -0.000210 -0.004674 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2.40724 2.42835 2.45867 2.47097 2.47134 2.48015 2.51425 2.54340 2.54362 2.56172 2.58664 2.61186 2.63217 2.63888 2.64069 2.64221 2.66842 2.70663 2.74166 2.74289 2.75821 2.79976 2.81573 2.82726 2.84467 2.86914 2.89802 2.98799 2.99404 3.00481 3.00547 3.00704 3.00775 3.01046 3.02314 3.02378 3.03048 3.07940 3.14069 3.16657 3.16758 3.25294 3.40136 3.45911 3.54311 18.95303 18.97721 19.36786 56.71253 -14.56683 -14.55459 -14.50883 -10.40446 -10.39431 -10.37169 -10.35881 -10.27642 -10.27508 -10.27381 -10.27160 -6.90045 -6.82831 -4.91893 -4.90975 -4.90948 -1.95303 -1.95033 -1.95008 -1.94228 -1.94227 -1.23256 -1.08420 -0.98664 -0.88731 -0.86081 -0.83013 -0.76116 -0.75989 -0.75961 -0.75370 -0.72584 -0.66206 -0.63094 -0.59595 -0.58702 -0.58464 -0.57225 -0.56779 -0.53142 -0.51278 -0.51214 -0.50527 -0.50457 -0.49533 -0.44739 -0.44707 -0.44556 -0.42967 -0.42780 -0.41698 -0.40422 -0.40405 -0.40142 -0.39389 -0.33307 -0.29115 -0.28798 0.02708 0.05895 0.06136 0.12068 0.13839 0.14352 0.15495 0.16750 0.17733 0.18089 0.19222 0.19541 0.19764 0.20018 0.20660 0.21576 0.21648 0.22587 0.23460 0.23780 0.25153 0.25457 0.25528 0.26159 0.28638 0.28930 0.29711 0.31566 0.32010 0.34209 0.37473 0.37689 0.37825 0.39457 0.40354 0.43024 0.44518 0.45980 0.47797 0.49041 0.49117 0.49652 0.50308 0.50597 0.51511 0.53014 0.53206 0.54860 0.56000 0.57718 0.58373 0.58807 0.60221 0.60738 0.63118 0.63316 0.64695 0.66660 0.67599 0.69004 0.70268 0.70386 0.70645 0.71313 0.71641 0.72145 0.72648 0.72676 0.73307 0.74176 0.74671 0.75371 0.75994 0.76555 0.77197 0.77571 0.78525 0.78947 0.79291 0.79742 0.80795 0.81014 0.82379 0.82810 0.83106 0.84653 0.84750 0.85893 0.86719 0.87821 0.89834 0.91161 0.91694 0.93867 0.94276 0.98161 0.99529 1.03034 1.08303 1.09497 1.09606 1.13520 1.14383 1.16869 1.18194 1.23820 1.25886 1.25941 1.26144 1.26766 1.28632 1.30636 1.35828 1.38033 1.38598 1.49894 1.51412 1.52705 1.55425 1.56227 1.56665 1.57475 1.59082 1.60235 1.60396 1.61337 1.62975 1.64353 1.65604 1.66747 1.66930 1.69308 1.69363 1.71391 1.75183 1.76686 1.78955 1.81601 1.83283 1.83342 1.84051 1.84938 1.86495 1.86755 1.87228 1.88862 1.88891 1.88973 1.92308 1.92397 1.92513 1.94194 1.95169 1.96319 1.96397 1.98318 1.99273 2.00775 2.00795 2.04400 2.05029 2.06559 2.07216 2.09705 2.14960 2.15947 2.16710 2.18398 2.22740 2.24689 2.27940 2.27982 2.30453 2.30500 2.30626 2.36187 2.36936 2.40727 2.42837 2.45868 2.47343 2.47376 2.48489 2.51427 2.54362 2.54466 2.56178 2.58668 2.61193 2.63905 2.64503 2.65271 2.65419 2.66847 2.70681 2.74418 2.74544 2.75823 2.79980 2.82409 2.82732 2.84472 2.86915 2.89809 2.98803 2.99407 3.00647 3.00741 3.01038 3.01270 3.01380 3.02439 3.02521 3.03426 3.07945 3.14073 3.17039 3.17137 3.25296 3.40139 3.45913 3.54314 18.95310 18.97728 19.36778 56.71254 2-A. 2.01200906e+00 7.92958397e-01 1.16733183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1140 2.0155 2.9671 6.2465 -90.8249 -89.0213 -109.9461 6.4492 2.3283 1.7852 5.7725 7.5762 -13.3486 6.4492 2.3283 1.7852 10.5266 0.6986 -10.6772 37.0949 22.0555 -4.3099 -11.2139 7.6331 -3.0754 10.8694 -4975.0498 -870.8048 -851.4455 101.0057 46.3425 12.6957 -3.9952 69.7415 12.7691 -880.0179 -991.0146 -289.1243 53.0454 41.0646 38.4634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -802.0360595 0.754874 0. 0.750019 7.46E-9 7.18E-6 5.4907827,4.2568388,-9.7476215,4.8817937,2.5381594,0.3884893 C01 [X(C8H18B1I1N3)] 2.0344934 0.5601221 1.2596535 0.000010674 -0.000001703 -0.000002126 -0.000009493 0.000004798 0.000002184 0.000017111 -0.000007291 0.000025794 -0.000001481 -0.000002954 -0.000003708 -0.000003154 -0.000001519 -0.000001834 -0.000000855 0.000003059 -0.000008118 -0.000012333 -0.000000215 -0.000012003 0.000001842 0.000000109 0.000000459 0.000003546 -0.000006095 0.000000669 -0.000000071 -0.000003846 -0.000001714 0.000000840 0.000010729 -0.000000953 -0.000004745 -0.000002991 -0.000006062 0.000001284 0.000002715 0.000002542 0.000002545 -0.000004283 -0.000003608 -0.000018773 0.000012638 -0.000015615 0.000007418 0.000000801 0.000001010 -0.000000414 0.000000917 -0.000009853 -0.000001265 0.000002139 0.000001460 0.000009134 0.000006411 0.000004362 0.000002461 -0.000003757 0.000024122 -0.000002815 -0.000023503 -0.000008840 -0.000002143 0.000002918 0.000000268 -0.000005931 -0.000000919 0.000003158 -0.000000316 -0.000000588 -0.000000913 0.000002601 0.000001214 0.000001832 -0.000002637 -0.000002439 -0.000001284 -0.000001646 0.000001263 -0.000001295 0.000008910 -0.000003087 0.000013211 0.000002058 0.000004699 -0.000003497 -0.000001135 0.000008683 -0.000004357 -0.000001217 0.000002096 0.000004709 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.4492,.3349,-.9103;-3.6844,1.094,.3259;-4.3051,1.3288,-1.0122;-4.25,.4308,-1.6479;-5.3799,1.5968,-.9276;-3.8123,2.1554,-1.5485;-3.2682,2.2704,1.1466;-4.1299,2.733,1.6738;-2.5373,1.9862,1.9208;-2.8162,3.059,.5237;-3.8978,-.2204,1.0024;-3.8575,-1.0561,.2856;-3.1401,-.4032,1.7812;-4.8892,-.2728,1.501;2.523,-.0052,-.2956;3.6117,.7664,1.4472;2.917,2.4529,-.2996;3.4028,2.4999,-1.2816;3.0448,1.1174,.255;3.486,-.5058,1.6692;2.8194,-.965,.5874;1.8514,2.6945,-.4149;1.6804,-.1292,-1.6432;2.0024,.7287,-2.4414;1.6992,-1.2638,-2.0742;4.1043,1.4696,2.115;3.3909,3.1659,.3851;2.4144,-2.3552,.504;1.3192,-2.4102,.4419;2.8509,-2.8226,-.3869;2.772,-2.8532,1.4107; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 87 C1[X(C8H18BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.4492,.3349,-.9103;-3.6844,1.094,.3259;-4.3051,1.3288,-1.0122;-4.25,.4308,-1.6479;-5.3799,1.5968,-.9276;-3.8123,2.1554,-1.5485;-3.2682,2.2704,1.1466;-4.1299,2.733,1.6738;-2.5373,1.9862,1.9208;-2.8162,3.059,.5237;-3.8978,-.2204,1.0024;-3.8575,-1.0561,.2856;-3.1401,-.4032,1.7812;-4.8892,-.2728,1.501;2.523,-.0052,-.2956;3.6117,.7664,1.4472;2.9169,2.4529,-.2996;3.4028,2.4999,-1.2816;3.0448,1.1174,.255;3.486,-.5058,1.6692;2.8194,-.965,.5874;1.8514,2.6945,-.4149;1.6804,-.1292,-1.6432;2.0024,.7287,-2.4414;1.6992,-1.2638,-2.0742;4.1044,1.4696,2.115;3.3909,3.1659,.3851;2.4144,-2.3552,.504;1.3192,-2.4102,.4419;2.8509,-2.8226,-.3869;2.772,-2.8532,1.4107; coments Redundant internal coordinates found in file. (old form). 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_tBuI_add2.chk" 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 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 4 6 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 26 18 19 22 27 21 28 24 25 29 30 31 3.8729 3.8771 2.2995 1.4935 1.4936 1.4936 1.1016 1.111 1.1017 1.111 1.1019 1.1019 1.1017 1.1019 1.111 1.3549 1.3375 1.5942 1.366 1.2976 1.0876 1.0966 1.4518 1.0987 1.0963 1.3512 1.4504 1.2152 1.2138 1.0983 1.0967 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 6 3 3 7 2 2 2 4 4 5 1 1 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 6 23 23 7 11 11 4 5 6 5 6 6 3 3 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 26 26 19 22 27 22 27 27 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 26.5869 148.5578 147.7395 118.9619 119.0007 118.9495 111.5977 111.8259 111.607 106.7925 107.9538 106.7876 87.67 87.453 111.8763 111.5734 111.5501 106.7644 106.7636 108.0398 111.567 111.5889 111.8562 107.9875 106.7892 106.7776 103.941 127.7014 128.275 111.1629 123.8975 124.9394 110.0326 109.0454 109.8696 109.1335 108.7603 109.9867 107.5584 124.961 127.3267 104.1259 113.2068 126.015 120.636 101.7923 108.1965 108.4289 111.1185 111.3869 114.995 109.2482 110.1257 107.29 109.2469 110.4818 110.4238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 23 4 23 4 4 4 6 6 6 7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 5 6 2 4 5 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 26 26 19 26 18 18 22 22 27 27 16 16 15 15 15 20 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 21 4 4 6 6 23 23 23 23 23 23 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 6 6 6 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 28 3 3 3 3 15 24 25 15 24 25 4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 1 1 1 1 1 1 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 31 -34.7392 -145.4803 34.7423 148.6876 -170.3609 72.5054 -52.8298 137.9981 20.8644 -104.4708 160.5301 -79.9145 39.6409 -39.5319 80.0235 -160.4211 79.8519 -160.611 -39.6683 -80.0965 39.4406 160.3833 39.6149 160.5132 -79.9359 -160.4446 -39.5463 80.0047 -52.359 -174.8481 70.6379 52.503 -70.4882 174.9945 -0.6933 -176.458 176.1968 0.4321 0.6641 176.3225 -176.2016 -0.5432 -85.1814 29.8183 159.4406 90.9729 -154.0274 -24.4051 0.5297 176.1645 -179.6173 -3.9825 -0.1179 -179.9691 -62.622 122.458 56.9911 -117.9289 176.9862 2.0662 -0.3531 -176.2721 -56.9689 63.0194 -176.7613 118.3928 -121.6189 -1.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00012 0.00030 0.00038 0.00053 0.00056 0.00071 0.00083 0.00106 0.00110 0.00503 0.00585 0.00608 0.00986 0.01159 0.01264 0.01632 0.02377 0.03344 0.03616 0.04308 0.04493 0.04830 0.05461 0.05466 0.05509 0.05596 0.05608 0.05646 0.05734 0.05853 0.05928 0.06003 0.06047 0.08202 0.09510 0.10126 0.11125 0.11246 0.11722 0.12097 0.13301 0.13526 0.13570 0.13575 0.13921 0.14037 0.14436 0.16033 0.16875 0.18103 0.18145 0.18231 0.18373 0.18589 0.20154 0.20945 0.21942 0.23005 0.23231 0.26596 0.28826 0.30259 0.30768 0.31005 0.31027 0.31246 0.33200 0.33339 0.34011 0.34044 0.34304 0.34492 0.34514 0.34901 0.35193 0.35336 0.35490 0.35595 0.35985 0.36220 0.38115 0.38379 0.42167 0.45649 0.48857 0.51941 0.65506 Angle between quadratic step and forces= 85.92 degrees. 1 2 3 0.00991614 0.00003495 0.00000000 0.00001882 0.00000120 0.00000120 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 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 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 7.31876 7.32669 4.34536 2.82236 2.82258 2.82242 2.08180 2.09941 2.08196 2.09950 2.08237 2.08226 2.08193 2.08226 2.09945 2.56037 2.52744 3.01252 2.58135 2.45202 2.05535 2.07233 2.74350 2.07618 2.07168 2.55333 2.74081 2.29642 2.29384 2.07554 2.07243 2.06840 0.46403 2.59282 2.57854 2.07628 2.07695 2.07606 1.94775 1.95173 1.94791 1.86388 1.88415 1.86379 1.53013 1.52634 1.95261 1.94732 1.94692 1.86339 1.86338 1.88565 1.94721 1.94759 1.95226 1.88474 1.86382 1.86362 1.81411 2.22881 2.23882 1.94016 2.16242 2.18060 1.92043 1.90320 1.91759 1.90474 1.89823 1.91963 1.87725 2.18098 2.22227 1.81734 1.97583 2.19938 2.10550 1.77661 1.88839 1.89244 1.93938 1.94407 2.00704 1.90674 1.92206 1.87256 1.90672 1.92827 1.92726 -0.60631 -2.53911 0.60637 2.59509 -2.97336 1.26546 -0.92205 2.40852 0.36415 -1.82336 2.80178 -1.39477 0.69186 -0.68996 1.39667 -2.79988 1.39368 -2.80319 -0.69234 -1.39795 0.68837 2.79922 0.69141 2.80148 -1.39514 -2.80029 -0.69021 1.39634 -0.91384 -3.05167 1.23286 0.91635 -1.23025 3.05423 -0.01210 -3.07977 3.07521 0.00754 0.01159 3.07741 -3.07530 -0.00948 -1.48670 0.52043 2.78276 1.58778 -2.68829 -0.42595 0.00925 3.07465 -3.13491 -0.06951 -0.00206 -3.14105 -1.09296 2.13730 0.99468 -2.05825 3.08899 0.03606 -0.00616 -3.07653 -0.99430 1.09990 -3.08507 2.06634 -2.12265 -0.02443 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 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 0.00001 -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 -0.00001 -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 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0.00009 -0.00004 -0.00003 -0.00004 0.00036 -0.00022 0.00007 -0.00007 0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00006 0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00625 0.00000 -0.00745 -0.00546 -0.00548 -0.00547 -0.00449 -0.00450 -0.00449 -0.00024 -0.00028 -0.00026 0.00005 0.00000 0.00002 0.00078 0.00074 0.00071 0.00051 0.00047 0.00044 0.00030 0.00033 0.00036 0.00060 0.00062 0.00066 0.00004 0.00005 0.00013 0.00030 0.00027 0.00035 -0.00001 0.00011 0.00014 0.00026 0.00001 0.00029 -0.00014 0.00014 -0.00046 -0.00039 -0.00047 -0.00027 -0.00020 -0.00029 -0.00001 -0.00013 0.00006 -0.00007 0.00001 -0.00005 0.00084 0.00098 0.00081 0.00095 0.00083 0.00097 -0.00002 -0.00027 0.00189 0.00183 0.00188 0.00218 0.00212 0.00217 -0.00008 0.00114 -0.00011 -0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00003 -0.00244 0.00106 0.00010 -0.00005 0.00004 -0.00000 0.00002 0.00009 -0.00004 -0.00003 -0.00004 0.00036 -0.00022 0.00007 -0.00007 0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00006 0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00625 0.00000 -0.00745 -0.00547 -0.00548 -0.00547 -0.00448 -0.00450 -0.00449 -0.00024 -0.00028 -0.00026 0.00005 0.00000 0.00002 0.00078 0.00074 0.00071 0.00051 0.00047 0.00044 0.00030 0.00033 0.00036 0.00060 0.00062 0.00066 0.00004 0.00005 0.00013 0.00030 0.00027 0.00035 -0.00001 0.00011 0.00014 0.00026 0.00001 0.00029 -0.00014 0.00014 -0.00046 -0.00039 -0.00047 -0.00027 -0.00020 -0.00029 -0.00001 -0.00013 0.00006 -0.00007 0.00001 -0.00005 0.00084 0.00098 0.00081 0.00095 0.00083 0.00097 -0.00002 -0.00027 0.00189 0.00183 0.00188 0.00218 0.00212 0.00217 7.31867 7.32782 4.34525 2.82229 2.82254 2.82238 2.08181 2.09942 2.08199 2.09950 2.08240 2.08226 2.08195 2.08226 2.09944 2.56039 2.52746 3.01250 2.58137 2.45204 2.05534 2.07232 2.74352 2.07620 2.07168 2.55337 2.74078 2.29643 2.29384 2.07553 2.07245 2.06840 0.46400 2.59038 2.57960 2.07638 2.07691 2.07610 1.94774 1.95174 1.94800 1.86384 1.88412 1.86376 1.53049 1.52613 1.95268 1.94725 1.94693 1.86336 1.86338 1.88566 1.94717 1.94759 1.95229 1.88478 1.86378 1.86364 1.81410 2.22882 2.23883 1.94016 2.16243 2.18059 1.92040 1.90317 1.91761 1.90477 1.89824 1.91963 1.87726 2.18092 2.22231 1.81733 1.97584 2.19936 2.10553 1.77667 1.88843 1.89244 1.93936 1.94404 2.00701 1.90666 1.92205 1.87259 1.90671 1.92830 1.92730 -0.60630 -2.54536 0.60637 2.58763 -2.97883 1.25998 -0.92753 2.40404 0.35966 -1.82785 2.80154 -1.39506 0.69160 -0.68991 1.39667 -2.79985 1.39445 -2.80245 -0.69164 -1.39744 0.68884 2.79966 0.69171 2.80181 -1.39478 -2.79969 -0.68959 1.39701 -0.91380 -3.05162 1.23299 0.91666 -1.22998 3.05458 -0.01211 -3.07966 3.07536 0.00780 0.01161 3.07770 -3.07543 -0.00934 -1.48715 0.52004 2.78229 1.58751 -2.68849 -0.42624 0.00924 3.07452 -3.13486 -0.06957 -0.00204 -3.14110 -1.09212 2.13828 0.99549 -2.05730 3.08982 0.03703 -0.00618 -3.07680 -0.99241 1.10172 -3.08318 2.06852 -2.12053 -0.02225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.032151 0.009915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.390612e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 298 A 284 A 284 493 298 59 58 958.4878692054 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211972227 0.000000 3.545606 0.000000 3.983239 1.493527 0.000000 3.872919 2.157656 1.101639 0.000000 5.089677 2.167631 1.110959 1.776235 0.000000 3.877116 2.157839 1.101728 1.782039 1.776249 0.000000 3.990537 1.493643 2.573328 3.486767 3.035697 2.751888 0.000000 5.096694 2.168397 3.035952 4.043344 3.101797 3.289044 1.111010 0.000000 3.886160 2.157689 3.486978 4.252990 4.042903 3.699979 1.101943 1.776195 0.000000 3.883280 2.157357 2.751163 3.698469 3.288877 2.470308 1.101886 1.776140 1.783384 0.000000 3.982444 1.493560 2.573771 2.751808 3.037051 3.486953 2.573193 3.037655 2.750129 3.486132 0.000000 3.870605 2.157358 2.751770 2.470562 3.290500 3.698614 3.486280 4.044578 3.697536 4.251401 1.101709 0.000000 3.876861 2.157766 3.487133 3.699558 4.044092 4.252706 2.750917 3.290492 2.468202 3.697701 1.101887 1.782606 0.000000 5.088993 2.168054 3.036815 3.289296 3.103893 4.044185 3.036654 3.105091 3.287959 4.043905 1.110982 1.776272 1.776280 0.000000 3.054040 6.334544 6.993940 6.920398 8.088343 6.809795 6.387221 7.459008 5.872375 6.210267 6.554196 6.492477 6.044966 7.631532 0.000000 4.715412 7.389097 8.309056 8.455718 9.336954 8.125228 7.048832 7.990673 6.286729 6.886735 7.587130 7.775580 6.860476 8.564412 2.195071 0.000000 4.023657 6.768787 7.343628 7.567810 8.364516 6.850584 6.354634 7.323280 5.907396 5.823604 7.435239 7.651699 7.012489 8.462179 2.489526 2.525599 0.000000 4.434331 7.402049 7.801020 7.936057 8.836147 7.228247 7.102965 8.095083 6.767934 6.499867 8.118883 8.234903 7.785815 9.175485 2.832352 3.239679 1.096631 0.000000 3.765370 6.729632 7.461279 7.570088 8.520781 7.165842 6.479073 7.489896 5.889774 6.180061 7.109678 7.236427 6.549324 8.150678 1.354891 1.365993 1.451798 2.097873 0.000000 4.779785 7.468534 8.441342 8.469139 9.474628 8.408358 7.321202 8.275939 6.523325 7.330601 7.419332 7.492904 6.627790 8.380159 2.244695 1.297553 3.599230 4.212972 2.197581 0.000000 3.823128 6.826967 7.653622 7.544604 8.722746 7.633996 6.916631 7.946557 6.259546 6.925062 6.771054 6.684285 6.103747 7.793367 1.337462 2.089269 3.532539 3.979918 2.120776 1.351165 0.000000 3.332544 5.809995 6.334336 6.623544 7.332086 5.801085 5.369245 6.335587 5.021771 4.774977 6.599903 6.866504 6.271659 7.609983 2.784571 3.206876 1.098669 1.787733 2.088159 4.154252 3.915860 0.000000 2.299467 5.844213 6.192715 5.956765 7.303344 5.949594 6.166858 7.276946 5.913205 5.922770 6.174454 5.936968 5.919347 7.284691 1.594156 3.752737 3.162522 3.163827 2.649307 3.791360 2.640373 3.084015 0.000000 2.917107 6.334930 6.495151 6.309564 7.585742 6.053354 6.559749 7.652246 6.420200 6.118896 6.897312 6.705240 6.749570 8.002505 2.326811 4.208670 2.897673 2.538419 2.916925 4.541198 3.565085 2.827328 1.215215 0.000000 2.919887 6.348430 6.625729 6.200470 7.720797 6.507161 6.894882 7.999984 6.668592 6.769331 6.471500 6.040554 6.246847 7.561165 2.329391 4.492242 4.294885 4.206691 3.592498 4.216726 2.903160 4.294702 1.213850 2.048595 0.000000 5.583409 8.000460 8.973134 9.221360 9.961159 8.750104 7.478904 8.342251 6.664585 7.276865 8.253980 8.550790 7.490009 9.181368 3.238316 1.087644 2.864849 3.618124 2.169354 2.117337 3.148314 3.602342 4.749270 5.072250 5.550264 0.000000 4.943570 7.372701 8.034603 8.366404 9.006218 7.526295 6.762059 7.642612 6.236489 6.209559 8.060586 8.388911 7.572397 9.034955 3.357509 2.633376 1.096286 1.794900 2.081659 3.890995 4.175221 1.797857 4.230551 3.982092 5.341579 2.525729 0.000000 4.175732 7.008859 7.811631 7.537013 8.855423 7.957984 7.355371 8.371722 6.736060 7.528133 6.682029 6.408710 6.024401 7.659850 2.484673 3.473890 4.900674 5.266684 3.538112 2.434435 1.450372 5.163439 3.178742 4.284335 2.889615 4.481089 5.608100 0.000000 3.534226 6.109722 6.908423 6.591981 7.925207 7.151075 6.591593 7.593577 6.032246 6.857094 5.685627 5.353111 5.070176 6.650919 2.788685 4.044412 5.172278 5.605463 3.931436 3.134991 2.088109 5.203384 3.111413 4.316531 2.790911 5.060520 5.948797 1.098331 0.000000 4.597219 7.652364 8.296598 7.911901 9.357887 8.398112 8.107703 9.156591 7.581777 8.218193 7.365265 6.969623 6.815145 8.365160 2.837890 4.101711 5.276683 5.425383 3.996653 3.162062 2.097828 5.607016 3.194228 4.189613 2.569746 5.123790 6.062206 1.096683 1.789737 0.000000 5.091861 7.644791 8.569980 8.333591 9.577259 8.786120 7.925015 8.883194 7.202023 8.183452 7.182265 6.960289 6.410335 8.084648 3.329346 3.715921 5.576858 6.025177 4.144328 2.467157 2.060403 5.912504 4.235370 5.316113 3.977683 4.577922 6.137178 1.094552 1.801578 1.799591 0.000000 C8H18BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.5999,-.1069,-.7345;-3.8162,.0723,.7469;-4.5585,.2857,-.5314;-4.4149,-.5548,-1.2289;-5.6526,.3796,-.3629;-4.2345,1.2079,-1.0396;-3.5236,1.2494,1.6186;-4.4051,1.5426,2.2279;-2.7052,1.0368,2.3252;-3.2402,2.1328,1.024;-3.7817,-1.2961,1.3445;-3.6677,-2.0728,.5715;-2.9517,-1.4048,2.061;-4.7161,-1.5292,1.8983;2.4258,-.0203,-.3282;3.5078,.8078,1.3928;2.4459,2.4653,-.1895;2.8482,2.6432,-1.194;2.8114,1.1355,.2643;3.5901,-.4793,1.5352;2.9246,-.9724,.4677;1.3507,2.5462,-.2224;1.5176,-.1944,-1.6267;1.6499,.7474,-2.3831;1.6754,-1.2858,-2.1342;3.9358,1.5386,2.0752;2.8551,3.202,.5117;2.7275,-2.4012,.3151;1.6512,-2.6205,.3168;3.1646,-2.7436,-.6306;3.2192,-2.8898,1.1622; 0.9042618 0.2425106 0.2386263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 293 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -802.036059549956 -802.036059550 1 0.7549 6.120394566342e+02 -3.714928116804e+03 1.342385928637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572678768 LenY= 1572589523 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7549 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9358 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.75D-14 1.04D-09 XBig12= 1.54D+02 4.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.75D-14 1.04D-09 XBig12= 1.47D+01 6.72D-01. 93 vectors produced by pass 2 Test12= 2.75D-14 1.04D-09 XBig12= 3.91D-01 1.15D-01. 93 vectors produced by pass 3 Test12= 2.75D-14 1.04D-09 XBig12= 4.59D-03 7.44D-03. 93 vectors produced by pass 4 Test12= 2.75D-14 1.04D-09 XBig12= 4.46D-05 7.03D-04. 93 vectors produced by pass 5 Test12= 2.75D-14 1.04D-09 XBig12= 4.54D-07 1.17D-04. 91 vectors produced by pass 6 Test12= 2.75D-14 1.04D-09 XBig12= 4.82D-09 1.16D-05. 40 vectors produced by pass 7 Test12= 2.75D-14 1.04D-09 XBig12= 4.17D-11 7.31D-07. 4 vectors produced by pass 8 Test12= 2.75D-14 1.04D-09 XBig12= 3.14D-13 7.10D-08. 3 vectors produced by pass 9 Test12= 2.75D-14 1.04D-09 XBig12= 3.49D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 696 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.879 0.996 145.534 7.390 1.253 132.460 172.882 -0.434 162.457 7.209 -0.057 151.490 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00003 0.22319 -0.03908 0.00572 0.02432 0.00575 -0.03939 0.02413 0.00565 0.00574 -0.03926 0.00574 0.00569 0.02422 -0.00057 -0.00007 -0.00005 0.00002 0.00047 0.00009 0.00073 0.00002 0.00392 -0.00015 -0.00014 -0.00000 0.00000 -0.00008 0.00003 0.00003 0.00000 0.02969 250.90896 -43.93164 25.58099 108.70454 25.69548 -44.28297 107.85909 25.25684 25.64251 -44.13358 25.63754 25.42938 108.25796 -0.64495 -0.08296 -0.05910 0.08484 0.15224 0.02993 0.23668 0.09408 5.61892 -0.69010 -0.62607 -0.00686 0.00231 -0.08932 0.14857 0.11421 0.00387 0.01059 89.53056 -15.67590 9.12793 38.78848 9.16879 -15.80127 38.48681 9.01227 9.14988 -15.74796 9.14811 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -802.0360595 0.754874 0. 0.750019 3.067E-9 7.186E-6 0.2596973 0.2774739 -801.7585857 -801.7576415 -801.8291861 5.4907873,4.2568349,-9.7476223,4.8817984,2.5381591,0.3884904 C01 [X(C8H18B1I1N3)] 2.0344938 0.5601233 1.2596531 -0.6739709 0.0396885 -0.09115 0.0460005 -0.3183258 0.0024912 -0.0179377 -0.0052161 -0.3425435 -0.2398145 0.0923423 0.1340855 0.0991011 0.1586412 -0.0320168 0.1638456 -0.0365379 0.1327081 0.1243004 -0.0346074 -0.080545 -0.0403983 -0.0236681 0.0166798 0.0130278 -0.0045457 0.0074062 0.1012557 0.0120581 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AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.4492,.3349,-.9103;-3.6844,1.094,.3259;-4.3051,1.3288,-1.0122;-4.25,.4308,-1.6479;-5.3799,1.5968,-.9276;-3.8123,2.1554,-1.5485;-3.2682,2.2704,1.1466;-4.1299,2.733,1.6738;-2.5373,1.9862,1.9208;-2.8162,3.059,.5237;-3.8978,-.2204,1.0024;-3.8575,-1.0561,.2856;-3.1401,-.4032,1.7812;-4.8892,-.2728,1.501;2.523,-.0052,-.2956;3.6117,.7664,1.4472;2.917,2.4529,-.2996;3.4028,2.4999,-1.2816;3.0448,1.1174,.255;3.486,-.5058,1.6692;2.8194,-.965,.5874;1.8514,2.6945,-.4149;1.6804,-.1292,-1.6432;2.0024,.7287,-2.4414;1.6992,-1.2638,-2.0742;4.1043,1.4696,2.115;3.3909,3.1659,.3851;2.4144,-2.3552,.504;1.3192,-2.4102,.4419;2.8509,-2.8226,-.3869;2.772,-2.8532,1.4107; Gaussian 16 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H18BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.4492,.3349,-.9103;-3.6844,1.094,.3259;-4.3051,1.3288,-1.0122;-4.25,.4308,-1.6479;-5.3799,1.5968,-.9276;-3.8123,2.1554,-1.5485;-3.2682,2.2704,1.1466;-4.1299,2.733,1.6738;-2.5373,1.9862,1.9208;-2.8162,3.059,.5237;-3.8978,-.2204,1.0024;-3.8575,-1.0561,.2856;-3.1401,-.4032,1.7812;-4.8892,-.2728,1.501;2.523,-.0052,-.2956;3.6117,.7664,1.4472;2.9169,2.4529,-.2996;3.4028,2.4999,-1.2816;3.0448,1.1174,.255;3.486,-.5058,1.6692;2.8194,-.965,.5874;1.8514,2.6945,-.4149;1.6804,-.1292,-1.6432;2.0024,.7287,-2.4414;1.6992,-1.2638,-2.0742;4.1044,1.4696,2.115;3.3909,3.1659,.3851;2.4144,-2.3552,.504;1.3192,-2.4102,.4419;2.8509,-2.8226,-.3869;2.772,-2.8532,1.4107; chk=1tay_tBuI_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_tBuI_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 674 A 674 1027 761 59 58 958.4878692054 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211972227 0.000000 3.545606 0.000000 3.983239 1.493527 0.000000 3.872919 2.157656 1.101639 0.000000 5.089677 2.167631 1.110959 1.776235 0.000000 3.877116 2.157839 1.101728 1.782039 1.776249 0.000000 3.990537 1.493643 2.573328 3.486767 3.035697 2.751888 0.000000 5.096694 2.168397 3.035952 4.043344 3.101797 3.289044 1.111010 0.000000 3.886160 2.157689 3.486978 4.252990 4.042903 3.699979 1.101943 1.776195 0.000000 3.883280 2.157357 2.751163 3.698469 3.288877 2.470308 1.101886 1.776140 1.783384 0.000000 3.982444 1.493560 2.573771 2.751808 3.037051 3.486953 2.573193 3.037655 2.750129 3.486132 0.000000 3.870605 2.157358 2.751770 2.470562 3.290500 3.698614 3.486280 4.044578 3.697536 4.251401 1.101709 0.000000 3.876861 2.157766 3.487133 3.699558 4.044092 4.252706 2.750917 3.290492 2.468202 3.697701 1.101887 1.782606 0.000000 5.088993 2.168054 3.036815 3.289296 3.103893 4.044185 3.036654 3.105091 3.287959 4.043905 1.110982 1.776272 1.776280 0.000000 3.054040 6.334544 6.993940 6.920398 8.088343 6.809795 6.387221 7.459008 5.872375 6.210267 6.554196 6.492477 6.044966 7.631532 0.000000 4.715412 7.389097 8.309056 8.455718 9.336954 8.125228 7.048832 7.990673 6.286729 6.886735 7.587130 7.775580 6.860476 8.564412 2.195071 0.000000 4.023657 6.768787 7.343628 7.567810 8.364516 6.850584 6.354634 7.323280 5.907396 5.823604 7.435239 7.651699 7.012489 8.462179 2.489526 2.525599 0.000000 4.434331 7.402049 7.801020 7.936057 8.836147 7.228247 7.102965 8.095083 6.767934 6.499867 8.118883 8.234903 7.785815 9.175485 2.832352 3.239679 1.096631 0.000000 3.765370 6.729632 7.461279 7.570088 8.520781 7.165842 6.479073 7.489896 5.889774 6.180061 7.109678 7.236427 6.549324 8.150678 1.354891 1.365993 1.451798 2.097873 0.000000 4.779785 7.468534 8.441342 8.469139 9.474628 8.408358 7.321202 8.275939 6.523325 7.330601 7.419332 7.492904 6.627790 8.380159 2.244695 1.297553 3.599230 4.212972 2.197581 0.000000 3.823128 6.826967 7.653622 7.544604 8.722746 7.633996 6.916631 7.946557 6.259546 6.925062 6.771054 6.684285 6.103747 7.793367 1.337462 2.089269 3.532539 3.979918 2.120776 1.351165 0.000000 3.332544 5.809995 6.334336 6.623544 7.332086 5.801085 5.369245 6.335587 5.021771 4.774977 6.599903 6.866504 6.271659 7.609983 2.784571 3.206876 1.098669 1.787733 2.088159 4.154252 3.915860 0.000000 2.299467 5.844213 6.192715 5.956765 7.303344 5.949594 6.166858 7.276946 5.913205 5.922770 6.174454 5.936968 5.919347 7.284691 1.594156 3.752737 3.162522 3.163827 2.649307 3.791360 2.640373 3.084015 0.000000 2.917107 6.334930 6.495151 6.309564 7.585742 6.053354 6.559749 7.652246 6.420200 6.118896 6.897312 6.705240 6.749570 8.002505 2.326811 4.208670 2.897673 2.538419 2.916925 4.541198 3.565085 2.827328 1.215215 0.000000 2.919887 6.348430 6.625729 6.200470 7.720797 6.507161 6.894882 7.999984 6.668592 6.769331 6.471500 6.040554 6.246847 7.561165 2.329391 4.492242 4.294885 4.206691 3.592498 4.216726 2.903160 4.294702 1.213850 2.048595 0.000000 5.583409 8.000460 8.973134 9.221360 9.961159 8.750104 7.478904 8.342251 6.664585 7.276865 8.253980 8.550790 7.490009 9.181368 3.238316 1.087644 2.864849 3.618124 2.169354 2.117337 3.148314 3.602342 4.749270 5.072250 5.550264 0.000000 4.943570 7.372701 8.034603 8.366404 9.006218 7.526295 6.762059 7.642612 6.236489 6.209559 8.060586 8.388911 7.572397 9.034955 3.357509 2.633376 1.096286 1.794900 2.081659 3.890995 4.175221 1.797857 4.230551 3.982092 5.341579 2.525729 0.000000 4.175732 7.008859 7.811631 7.537013 8.855423 7.957984 7.355371 8.371722 6.736060 7.528133 6.682029 6.408710 6.024401 7.659850 2.484673 3.473890 4.900674 5.266684 3.538112 2.434435 1.450372 5.163439 3.178742 4.284335 2.889615 4.481089 5.608100 0.000000 3.534226 6.109722 6.908423 6.591981 7.925207 7.151075 6.591593 7.593577 6.032246 6.857094 5.685627 5.353111 5.070176 6.650919 2.788685 4.044412 5.172278 5.605463 3.931436 3.134991 2.088109 5.203384 3.111413 4.316531 2.790911 5.060520 5.948797 1.098331 0.000000 4.597219 7.652364 8.296598 7.911901 9.357887 8.398112 8.107703 9.156591 7.581777 8.218193 7.365265 6.969623 6.815145 8.365160 2.837890 4.101711 5.276683 5.425383 3.996653 3.162062 2.097828 5.607016 3.194228 4.189613 2.569746 5.123790 6.062206 1.096683 1.789737 0.000000 5.091861 7.644791 8.569980 8.333591 9.577259 8.786120 7.925015 8.883194 7.202023 8.183452 7.182265 6.960289 6.410335 8.084648 3.329346 3.715921 5.576858 6.025177 4.144328 2.467157 2.060403 5.912504 4.235370 5.316113 3.977683 4.577922 6.137178 1.094552 1.801578 1.799591 0.000000 C8H18BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,1,20,19,21;3,7,11,2/E:;(1,2,3)/CRV:3.3,4.3,5.4,7.2;4.3/rA:31nIC3CHHHCHHHCHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s1s15;s23;s23;s16;s17;s21;s28;s28;s28;/rC:-.5999,-.1069,-.7345;-3.8162,.0723,.7469;-4.5585,.2857,-.5314;-4.4149,-.5548,-1.2289;-5.6526,.3796,-.3629;-4.2345,1.2079,-1.0396;-3.5236,1.2494,1.6186;-4.4051,1.5426,2.2279;-2.7052,1.0368,2.3252;-3.2402,2.1328,1.024;-3.7817,-1.2961,1.3445;-3.6677,-2.0728,.5715;-2.9517,-1.4048,2.061;-4.7161,-1.5292,1.8983;2.4258,-.0203,-.3282;3.5078,.8078,1.3928;2.4459,2.4653,-.1895;2.8482,2.6432,-1.194;2.8114,1.1355,.2643;3.5901,-.4793,1.5352;2.9246,-.9724,.4677;1.3507,2.5462,-.2224;1.5176,-.1944,-1.6267;1.6499,.7474,-2.3831;1.6754,-1.2858,-2.1342;3.9358,1.5386,2.0752;2.8551,3.202,.5117;2.7275,-2.4012,.3151;1.6512,-2.6205,.3168;3.1646,-2.7436,-.6306;3.2192,-2.8898,1.1622; 0.9042618 0.2425106 0.2386263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -802.329821211864 -802.393552615714 -0.063731403849 -802.591075688434 -0.197523072721 -802.591821305815 -0.000745617381 -802.591865756534 -0.000044450719 -802.591875896030 -0.000010139496 -802.591876287795 -0.000000391765 -802.591876389003 -0.000000101208 -802.591876399971 -0.000000010968 -802.591876402548 -0.000000002577 -802.591876403014 -0.000000000466 -802.591876403102 -0.000000000088 -802.591876403 12 0.7551 6.153863008171e+02 -3.719318658551e+03 1.342873809348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571689290 LenY= 1571109408 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7551 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00011 0.09855 -0.02732 0.00604 0.02617 0.00607 -0.02761 0.02595 0.00596 0.00605 -0.02747 0.00605 0.00600 0.02606 -0.00037 -0.00005 -0.00003 0.00002 0.00023 0.00003 0.00038 0.00002 0.00237 -0.00017 -0.00015 -0.00000 0.00000 -0.00005 0.00003 0.00003 0.00000 0.09476 110.78519 -30.71513 26.99717 116.99011 27.11947 -31.03333 115.99700 26.62994 27.05359 -30.88278 27.06006 26.83636 116.49432 -0.41727 -0.05700 -0.03404 0.09057 0.07443 0.01063 0.12329 0.09256 3.39758 -0.74445 -0.67094 -0.00807 0.00216 -0.05865 0.15412 0.12493 0.00374 0.03381 39.53091 -10.95992 9.63326 41.74498 9.67690 -11.07346 41.39061 9.50222 9.65339 -11.01974 9.65570 9.57588 41.56807 -0.14889 -0.02034 -0.01215 0.03232 0.02656 0.00379 0.04399 0.03303 1.21234 -0.26564 -0.23941 -0.00288 0.00077 -0.02093 0.05499 0.04458 0.00133 0.03161 36.95396 -10.24546 9.00529 39.02370 9.04608 -10.35161 38.69243 8.88279 9.02411 -10.30139 9.02627 8.95165 38.85832 -0.13919 -0.01901 -0.01136 0.03021 0.02483 0.00355 0.04113 0.03087 1.13331 -0.24832 -0.22380 -0.00269 0.00072 -0.01956 0.05141 0.04167 0.00125 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 0.002160 0.820509 0.004203 -0.004860 0.007035 -0.006523 -0.008585 -0.005481 -0.003541 -0.006418 -0.007707 -0.007442 -0.006193 -0.003944 -0.000312 0.000583 0.000701 0.000475 0.002535 0.001054 0.003342 0.000948 0.007902 0.000688 0.000687 0.000493 0.000495 0.000645 0.000832 0.000453 0.000466 -0.001590 -0.552652 -0.009859 -0.007377 -0.007818 -0.002174 0.006621 0.003383 -0.003091 0.015086 0.011351 0.017099 0.004104 0.006120 -0.000519 -0.000316 -0.000203 -0.000131 -0.002026 -0.000961 -0.002968 -0.000205 -0.004953 -0.000473 -0.000113 -0.000246 -0.000108 -0.000195 -0.000174 -0.000107 -0.000128 -0.000570 -0.267856 0.005657 0.012238 0.000783 0.008698 0.001963 0.002098 0.006632 -0.008668 -0.003644 -0.009657 0.002089 -0.002176 0.000831 -0.000266 -0.000499 -0.000345 -0.000509 -0.000093 -0.000374 -0.000742 -0.002949 -0.000215 -0.000574 -0.000247 -0.000387 -0.000450 -0.000658 -0.000346 -0.000338 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 -0.000285 -0.071594 -0.002912 0.003296 -0.002577 -0.004592 0.000289 -0.002367 0.006221 0.004738 0.003688 -0.000095 -0.006456 0.005164 -0.000096 0.000130 0.000505 0.000404 0.000133 -0.000115 -0.000124 0.000862 -0.000536 0.000179 -0.000395 0.000173 0.000443 -0.000447 -0.000766 -0.000401 -0.000377 -0.002010 -0.630285 0.012733 0.007898 0.009425 0.005343 -0.000572 -0.003121 0.007831 0.001214 -0.003087 0.000222 0.004318 -0.004380 -0.000172 0.000163 -0.000144 -0.000245 -0.002214 -0.000857 -0.003479 -0.000314 -0.005060 -0.000991 -0.000920 0.000169 -0.000019 -0.000022 -0.000091 -0.000133 0.000072 0.000150 0.032798 -0.003043 0.005749 -0.001941 -0.010438 0.014246 0.010801 0.009339 0.005007 -0.011621 0.000442 -0.011398 -0.008952 0.000123 0.000022 -0.000012 -0.000100 0.000161 0.000001 -0.000128 -0.000080 0.000210 -0.000741 0.000698 0.000055 0.000022 -0.000040 -0.000039 0.000048 -0.000073 0.4704 0.0504 0.881 0.035 0.9965 -0.0757 0.8817 -0.0664 -0.467 -0.0016 -0.0016 0.0032 -0.176 -0.173 0.349 -0.063 -0.062 0.125 -0.059 -0.058 0.116 1 I 127 -0.2654 0.7032 -0.6596 0.3235 0.7094 0.6262 0.9082 -0.0472 -0.4158 -0.5564 -0.5564 1.1128 -74.663 -74.657 149.321 -26.642 -26.64 53.281 -24.905 -24.903 49.808 2 C 13 0.109 0.989 0.1004 0.7258 -0.0101 -0.6878 0.6792 -0.1478 0.7189 -0.0105 -0.0078 0.0183 -1.408 -1.05 2.457 -0.502 -0.375 0.877 -0.47 -0.35 0.82 3 C 13 -0.5317 0.8464 -0.0304 0.766 0.4653 -0.4436 0.3613 0.2592 0.8957 -0.0097 -0.0074 0.0171 -5.151 -3.965 9.117 -1.838 -1.415 3.253 -1.718 -1.323 3.041 4 H 1 0.1002 0.9891 0.1076 -0.5888 -0.0282 0.8078 0.802 -0.1442 0.5796 -0.0083 -0.006 0.0143 -4.423 -3.211 7.635 -1.578 -1.146 2.724 -1.475 -1.071 2.547 5 H 1 0.6897 0.6972 0.1958 0.6665 -0.5055 -0.5479 0.283 -0.5084 0.8133 -0.0096 -0.0074 0.0171 -5.148 -3.966 9.114 -1.837 -1.415 3.252 -1.717 -1.323 3.04 6 H 1 0.3308 -0.6098 0.7202 0.9437 0.2182 -0.2487 -0.0055 0.7619 0.6476 -0.0104 -0.0084 0.0187 -1.39 -1.123 2.513 -0.496 -0.401 0.897 -0.464 -0.375 0.838 7 C 13 0.2929 -0.6171 0.7304 0.9367 0.3383 -0.0898 -0.1917 0.7105 0.6771 -0.0083 -0.006 0.0143 -4.417 -3.221 7.638 -1.576 -1.149 2.725 -1.473 -1.074 2.548 8 H 1 -0.5779 0.7964 -0.1783 0.6908 0.3611 -0.6264 0.4344 0.4852 0.7589 -0.0097 -0.0074 0.0171 -5.174 -3.943 9.116 -1.846 -1.407 3.253 -1.726 -1.315 3.041 9 H 1 -0.1056 -0.1774 0.9785 0.9734 -0.2196 0.0653 0.2033 0.9593 0.1959 -0.0097 -0.0074 0.0171 -5.179 -3.951 9.13 -1.848 -1.41 3.258 -1.728 -1.318 3.046 10 H 1 0.4372 0.3645 0.8222 0.8818 -0.3537 -0.312 0.1771 0.8614 -0.4761 -0.0104 -0.0081 0.0185 -1.401 -1.086 2.487 -0.5 -0.388 0.887 -0.467 -0.362 0.829 11 C 13 -0.099 -0.0168 0.9949 0.9951 0.0021 0.099 -0.0037 0.9999 0.0165 -0.0097 -0.0074 0.0171 -5.168 -3.959 9.127 -1.844 -1.413 3.257 -1.724 -1.321 3.044 12 H 1 0.7278 0.6063 0.3205 -0.6097 0.3581 0.7071 -0.3139 0.71 -0.6303 -0.0097 -0.0074 0.0171 -5.16 -3.952 9.112 -1.841 -1.41 3.251 -1.721 -1.318 3.04 13 H 1 0.3935 0.3793 0.8374 0.8519 -0.4929 -0.1771 0.3456 0.7831 -0.5171 -0.0083 -0.006 0.0143 -4.422 -3.213 7.635 -1.578 -1.146 2.724 -1.475 -1.072 2.547 14 H 1 0.3363 0.9408 -0.0414 0.9295 -0.3246 0.175 -0.1512 0.0973 0.9837 -6.0E-4 -3.0E-4 9.0E-4 -0.075 -0.042 0.117 -0.027 -0.015 0.042 -0.025 -0.014 0.039 15 C 13 -0.1447 0.9891 0.0282 -0.1742 -0.0535 0.9833 0.974 0.1374 0.18 -3.0E-4 -3.0E-4 6.0E-4 -0.045 -0.04 0.085 -0.016 -0.014 0.03 -0.015 -0.013 0.028 16 C 13 0.2456 -0.342 0.907 -0.3333 0.8489 0.4103 0.9103 0.4031 -0.0945 -5.0E-4 -4.0E-4 9.0E-4 -0.072 -0.055 0.126 -0.026 -0.019 0.045 -0.024 -0.018 0.042 17 C 13 0.3107 -0.1111 0.944 -0.3804 0.8956 0.2306 0.871 0.4308 -0.2361 -4.0E-4 -3.0E-4 7.0E-4 -0.221 -0.175 0.396 -0.079 -0.062 0.141 -0.074 -0.058 0.132 18 H 1 -0.2001 0.9088 -0.3661 0.4201 0.4172 0.8059 0.8851 0.0074 -0.4653 -0.0021 -0.0016 0.0037 -0.082 -0.061 0.143 -0.029 -0.022 0.051 -0.027 -0.02 0.048 19 N 14 0.0945 0.9914 0.0908 0.462 -0.1244 0.8781 0.8818 -0.041 -0.4698 -0.001 -5.0E-4 0.0015 -0.037 -0.021 0.058 -0.013 -0.007 0.021 -0.013 -0.007 0.02 20 N 14 0.1553 0.9557 0.25 0.4902 -0.2942 0.8204 0.8577 -0.0048 -0.5142 -0.003 -0.0024 0.0054 -0.117 -0.093 0.209 -0.042 -0.033 0.075 -0.039 -0.031 0.07 21 N 14 0.3158 -0.3243 0.8917 -0.3656 0.8256 0.4297 0.8756 0.4617 -0.1422 -8.0E-4 -6.0E-4 0.0015 -0.44 -0.335 0.775 -0.157 -0.12 0.277 -0.147 -0.112 0.259 22 H 1 0.0461 0.9989 0.0115 0.3654 -0.0276 0.9304 0.9297 -0.0387 -0.3663 -0.005 -0.0049 0.0099 -0.852 -0.846 1.698 -0.304 -0.302 0.606 -0.284 -0.282 0.566 23 B 11 0.313 0.611 0.7272 -0.5568 0.7383 -0.3806 0.7694 0.2858 -0.5713 -0.0013 -2.0E-4 0.0015 -0.674 -0.121 0.795 -0.241 -0.043 0.284 -0.225 -0.04 0.265 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3.47198 3.47789 3.48423 3.48525 3.50342 3.52152 3.52658 3.52795 3.52832 3.53151 3.54168 3.54375 3.55212 3.56062 3.56391 3.56692 3.57661 3.58187 3.59574 3.59970 3.60686 3.62799 3.62885 3.64380 3.66275 3.66621 3.66868 3.68779 3.68804 3.69771 3.71017 3.72102 3.73079 3.73133 3.74543 3.76551 3.78316 3.79133 3.81003 3.83974 3.85687 3.85983 3.86062 3.87529 3.89339 3.89869 3.90780 3.92191 3.93124 3.93716 3.95108 3.95477 3.95515 3.95897 3.96779 3.97256 3.97409 3.98520 3.98950 3.99253 3.99584 4.01128 4.01679 4.04548 4.05731 4.06820 4.08326 4.08411 4.08474 4.09793 4.11613 4.11716 4.11842 4.11963 4.12012 4.12677 4.13029 4.14081 4.14540 4.15257 4.18137 4.18316 4.21218 4.22176 4.22954 4.24072 4.24175 4.24784 4.27091 4.27339 4.27544 4.27935 4.29150 4.29378 4.30044 4.32251 4.32345 4.32479 4.35402 4.36274 4.37177 4.39420 4.39478 4.39879 4.42765 4.44088 4.45454 4.48063 4.48656 4.50861 4.50904 4.52260 4.55335 4.55611 4.56185 4.56952 4.60102 4.64503 4.66817 4.67986 4.70017 4.70985 4.72082 4.72873 4.72894 4.73957 4.76031 4.79207 4.80391 4.81177 4.81326 4.81361 4.82395 4.83087 4.83202 4.86251 4.87084 4.87305 4.89808 4.91495 4.93413 4.94572 4.95469 4.95484 4.96340 4.98007 4.98121 4.98697 5.02474 5.03120 5.07813 5.08357 5.09064 5.12025 5.12309 5.12411 5.14669 5.15296 5.15987 5.18485 5.21483 5.21689 5.22654 5.24679 5.25596 5.27849 5.28209 5.28343 5.28445 5.29256 5.30733 5.30799 5.31617 5.31732 5.34525 5.36223 5.37737 5.37933 5.40292 5.40354 5.40462 5.40596 5.40889 5.42092 5.43265 5.44522 5.44561 5.44802 5.47933 5.47946 5.49049 5.50290 5.53441 5.56026 5.57973 5.58053 5.58467 5.59267 5.61893 5.63837 5.65005 5.65691 5.67730 5.70983 5.74204 5.74210 5.76159 5.77946 5.80811 5.80884 5.81089 5.81672 5.84344 5.89845 5.96333 6.03097 6.04485 6.16195 6.21696 6.36351 6.62893 7.10586 15.66902 22.75104 23.29900 23.59562 23.62145 23.62384 23.71678 23.75696 23.80946 32.25266 33.04550 33.17970 34.89322 34.90894 35.18087 43.18300 119.83817 2-A. 5.1531 1.9942 2.7782 6.1847 -92.2803 -89.9275 -110.5876 6.5252 2.3639 1.8899 5.3182 7.6710 -12.9891 6.5252 2.3639 1.8899 13.9845 0.9143 -12.0467 38.8955 22.4444 -4.1524 -9.3175 7.7602 -3.1373 11.1953 -5035.6689 -889.4264 -868.2163 103.5706 42.8917 14.0626 -3.3878 72.2022 14.0279 -893.7770 -1001.4233 -294.6878 55.2969 44.3661 39.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-06-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-802.5918764 S2=0.755109 S2-1=0. S2A=0.750021 RMSD=9.858e-09 Dipole=2.0529523,0.5445167,1.1872548 Quadrupole=5.1774648,4.312259,-9.4897237,4.9930754,2.5329759,0.4829302 PG=C01 [X(C8H18B1I1N3)] 0 -0.4491737654 0.3348816616 -0.9103107289 0 -3.6844459392 1.0939635871 0.325864701 0 -4.305069302 1.3288103046 -1.0121548016 0 -4.2499884322 0.4308402977 -1.6479406652 0 -5.3799050382 1.5967867333 -0.9276156369 0 -3.8122658452 2.1554195985 -1.5485000145 0 -3.2682249461 2.2704360514 1.1466209701 0 -4.1298528605 2.7330471065 1.6738123906 0 -2.5373402764 1.9861951361 1.9207611264 0 -2.8162182931 3.0589676155 0.5236761224 0 -3.8978060169 -0.2203771552 1.0024046963 0 -3.8574802069 -1.0560678669 0.2856352088 0 -3.1400676293 -0.4032128003 1.7812231247 0 -4.8892460551 -0.2727876638 1.50098401 0 2.5229691184 -0.0052236536 -0.2956103837 0 3.6117148496 0.7664123866 1.4472460719 0 2.9169504217 2.4529260563 -0.2996437309 0 3.4028330988 2.499933982 -1.2816349395 0 3.0447723627 1.1173743667 0.2550471895 0 3.4859823753 -0.505810158 1.6692497852 0 2.8193686433 -0.9650338232 0.5874057092 0 1.8513913281 2.6945129926 -0.4149412044 0 1.6803912381 -0.129183519 -1.64321168 0 2.0023952257 0.7286943206 -2.4414006098 0 1.6991601905 -1.2637828833 -2.0742140866 0 4.1043499193 1.4695529796 2.114983029 0 3.3908726668 3.16593666 0.3850875634 0 2.4143702926 -2.3552123621 0.5039892217 0 1.3191772496 -2.4101769889 0.4418503051 0 2.8509206003 -2.8226223501 -0.3868902628 0 2.772008826 -2.8532047024 1.4107096697