Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 66 67 316 (5D, 7F) def2SVP 90 90 C1[X(C11H16BIN3)] C1[X(C11H16BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 311.85327 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-2.4735,-.9074,1.1813;-3.0326,-2.1677,1.2017;-3.3283,-2.8258,-.0002;-3.0263,-2.1711,-1.2025;-2.4673,-.9107,-1.1826;-2.2127,-.2722,-.0008;-3.7955,-3.8115,0;-2.2586,-.316,2.0693;-3.2478,-2.6333,2.1637;-3.2363,-2.6394,-2.1642;-2.2479,-.3218,-2.071;-1.6219,3.125,.7243;-1.62,3.124,-.7294;-1.5327,4.032,1.3546;-1.5292,4.0301,-1.361;-2.0359,1.1951,-.0009;1.0769,.2588,.0025;2.8941,-.5372,-.0007;-1.6832,1.8805,-1.2223;-1.6864,1.8822,1.2191;3.4852,-.9643,1.4233;3.5495,-.1046,2.1102;2.8632,-1.7377,1.9096;4.5267,-1.3735,1.2416;3.0927,-1.865,-.8584;2.4603,-2.6871,-.5004;2.8727,-1.7014,-1.9301;4.1837,-2.1654,-.7569;4.0499,.4075,-.5696;3.8789,.6896,-1.6213;4.1454,1.3366,.0181;5.0255,-.186,-.4955; /usr/local/CompChem/Gaussian/g16/g16 Output=21_tBuI_a.log chk=21_tBuI_a.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 32 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 2 2 0 1 1 1 0 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 -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 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 16 17 18 18 18 21 21 21 25 25 25 29 29 29 2 6 8 3 9 4 7 5 10 6 11 16 17 13 14 20 15 19 17 19 20 18 21 25 29 22 23 24 26 27 28 30 31 32 1.3789 1.3671 1.0884 1.4019 1.0901 1.4019 1.0908 1.3789 1.0901 1.3672 1.0882 1.4779 3.3321 1.4537 1.108 1.3392 1.1083 1.3391 3.2506 1.4443 1.4431 1.9839 1.5999 1.5931 1.5975 1.1023 1.1052 1.1336 1.0973 1.1062 1.1361 1.1023 1.1036 1.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 14 12 12 15 6 6 17 17 19 6 17 17 17 21 21 25 13 12 18 18 18 22 22 23 18 18 18 26 26 27 18 18 18 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 12 12 12 13 13 13 16 16 16 16 16 17 18 18 18 18 18 18 19 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 17 16 17 14 20 20 15 19 19 19 20 19 20 20 18 21 25 29 25 29 29 16 16 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 120.9859 124.381 114.5395 120.1257 118.9118 120.9594 118.076 120.9551 120.9609 120.1225 120.9604 118.914 120.9847 124.38 114.5417 119.6654 118.96 105.1601 119.0693 105.019 124.6988 111.6426 123.5988 124.7108 111.6361 123.5936 120.0281 120.1066 84.4751 84.5078 115.4545 147.1756 116.3633 116.7092 115.2177 102.158 101.9784 102.1779 98.1004 98.1184 111.5955 111.7481 107.042 107.7249 109.1327 109.57 112.1463 111.9288 106.9794 108.1927 109.0392 108.4614 112.2635 111.7639 106.6838 107.8215 109.0764 109.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 16 16 17 17 18 18 7 7 -1 -2 173.0853 estimate D2E/DX2|estimate D2E/DX2 179.828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 1 5 14 14 20 20 13 14 12 15 19 19 19 20 20 20 6 17 20 6 17 19 6 6 6 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 17 17 13 13 13 13 20 20 19 19 18 18 18 18 18 18 19 19 19 20 20 20 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 9 3 9 5 16 17 5 16 17 4 7 4 7 5 10 5 10 6 11 6 11 1 16 17 1 16 17 19 20 19 20 18 18 15 19 15 19 16 16 16 16 21 25 29 21 25 29 13 13 13 12 12 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 0.7814 -178.5872 177.0673 -2.3013 -2.2092 160.3971 -119.81 -178.84 -16.2337 63.5592 0.6448 -178.3361 -179.9997 1.0195 -0.6507 179.9957 178.3301 -1.0235 -0.7691 -177.0581 178.5976 2.3087 2.2031 -160.3842 119.8766 178.8365 16.2493 -63.49 176.4129 21.0474 -20.876 -176.2415 63.9153 -63.2137 -0.0054 177.2686 -177.2719 0.0022 -12.7581 169.9401 12.744 -169.9462 156.2599 -86.1595 33.9309 40.3333 157.9138 -81.9957 -179.0572 -103.8216 -22.5955 179.0382 103.802 22.5963 -84.0782 36.7521 156.6182 -59.417 61.2755 -178.7594 172.2728 -67.0347 52.9305 66.8286 -172.4788 -52.5137 -61.3022 60.5159 179.1912 66.7885 -171.3935 -52.7181 172.0773 -66.1046 52.5708 -61.0918 60.2091 179.4774 171.9176 -66.7814 52.4869 66.489 -172.2101 -52.9418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 333 A 316 A 554 333 1256.6970443452 32 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 119 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00110 0.00245 0.00274 0.00337 0.00442 0.00465 0.00669 0.00957 0.01239 0.01379 0.01665 0.01919 0.01977 0.02019 0.02168 0.02186 0.02218 0.02314 0.02385 0.02525 0.03171 0.03471 0.03727 0.04150 0.04917 0.05266 0.05339 0.05398 0.05594 0.05648 0.05682 0.06521 0.08321 0.10874 0.12281 0.12993 0.13636 0.15162 0.15351 0.15586 0.15807 0.15865 0.15971 0.15980 0.16004 0.16025 0.16081 0.16153 0.16249 0.16282 0.16525 0.16861 0.17316 0.17509 0.19494 0.21943 0.22191 0.22885 0.25481 0.27978 0.28996 0.29566 0.30164 0.31229 0.32142 0.32795 0.32811 0.33029 0.33193 0.33345 0.33490 0.33777 0.34710 0.34772 0.34805 0.34990 0.35022 0.35213 0.36140 0.37509 0.37755 0.42406 0.43690 0.44240 0.47698 0.49712 0.50811 0.53273 0.61654 -7.16203193e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.60650 2.57379 2.06223 2.64428 2.06051 2.64164 2.06176 2.60883 2.06074 2.57238 2.06160 2.80313 7.33296 2.80237 2.07747 2.46445 2.07743 2.46370 7.24027 2.73948 2.73626 4.17588 2.88201 2.88188 2.88116 2.07724 2.07703 2.08617 2.07809 2.07734 2.08609 2.07734 2.07729 2.08598 2.11334 2.17188 1.99795 2.08916 2.07763 2.11639 2.06921 2.10676 2.10722 2.09026 2.11710 2.07582 2.11210 2.17067 2.00042 2.09229 2.09534 2.06957 2.09518 1.29067 2.17591 1.95111 2.15617 2.17606 1.95110 2.15603 2.13655 2.13026 1.29863 2.02434 2.01637 1.62290 1.87202 1.87834 1.88463 1.93781 1.94350 1.94404 1.75286 1.75330 1.95233 1.94778 1.89990 1.89145 1.88704 1.88316 1.94510 1.95163 1.89965 1.89444 1.88512 1.88584 1.94991 1.94899 1.89948 1.89257 1.88553 1.88526 2.11511 3.77612 0.00346 3.14154 -3.13298 0.00510 -0.00571 -3.11764 -1.52635 3.13121 0.01929 1.61057 -0.00065 3.13994 -3.13865 0.00193 0.00013 3.14058 -3.14045 -0.00000 -0.00240 3.13682 3.14031 -0.00365 0.00517 3.11710 1.99707 -3.13427 -0.02234 -1.14237 -3.13235 0.01331 0.03896 -3.09856 0.54619 -1.47308 0.00075 -3.14120 -3.14155 -0.00031 0.00509 -3.13720 -0.00465 3.13659 3.02295 -1.40690 1.35086 0.90324 2.75657 -0.76886 -3.12939 -1.94231 0.00838 3.12923 1.46347 -0.00856 -0.62577 1.46048 -2.72215 -1.05050 1.07194 -3.13467 -3.09822 -0.97578 1.10080 1.00795 3.13040 -1.07622 -1.05823 1.06567 -3.13543 0.98563 3.10953 -1.09157 -3.12085 -0.99695 1.08513 -1.06409 1.05895 3.13857 -3.11493 -0.99189 1.08774 0.99475 3.11779 -1.08577 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 2.60650 2.57379 2.06223 2.64428 2.06051 2.64164 2.06176 2.60883 2.06074 2.57237 2.06160 2.80313 7.33259 2.80237 2.07747 2.46445 2.07743 2.46370 7.24014 2.73948 2.73626 4.17591 2.88201 2.88187 2.88115 2.07723 2.07703 2.08617 2.07809 2.07734 2.08609 2.07734 2.07728 2.08598 2.11335 2.17188 1.99795 2.08916 2.07763 2.11639 2.06921 2.10676 2.10721 2.09026 2.11710 2.07582 2.11210 2.17066 2.00042 2.09228 2.09533 2.06905 2.09519 1.29101 2.17591 1.95111 2.15616 2.17606 1.95110 2.15603 2.13654 2.13027 1.29900 2.02399 2.01637 1.62305 1.87204 1.87834 1.88462 1.93781 1.94350 1.94404 1.75286 1.75330 1.95233 1.94779 1.89990 1.89144 1.88704 1.88317 1.94510 1.95163 1.89965 1.89444 1.88513 1.88584 1.94991 1.94899 1.89947 1.89257 1.88553 1.88526 2.11541 3.77650 0.00345 3.14152 -3.13296 0.00511 -0.00568 -3.11754 -1.52646 3.13122 0.01936 1.61043 -0.00067 3.13993 -3.13867 0.00194 0.00017 3.14059 -3.14044 -0.00002 -0.00241 3.13679 3.14033 -0.00366 0.00515 3.11701 1.99662 -3.13427 -0.02241 -1.14280 -3.13250 0.01322 0.03888 -3.09859 0.54577 -1.47368 0.00076 -3.14121 -3.14152 -0.00031 0.00509 -3.13718 -0.00465 3.13657 3.02202 -1.40761 1.34975 0.90228 2.75584 -0.76999 -3.12933 -1.94206 0.00839 3.12917 1.46375 -0.00857 -0.62661 1.45964 -2.72299 -1.05051 1.07194 -3.13467 -3.09823 -0.97579 1.10079 1.00794 3.13039 -1.07622 -1.05820 1.06571 -3.13540 0.98568 3.10958 -1.09153 -3.12080 -0.99690 1.08518 -1.06409 1.05895 3.13857 -3.11494 -0.99190 1.08772 0.99473 3.11777 -1.08579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003641 0.000939 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.546225e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 16 17 18 18 18 21 21 21 25 25 25 29 29 29 2 6 8 3 9 4 7 5 10 6 11 16 17 13 14 20 15 19 17 19 20 18 21 25 29 22 23 24 26 27 28 30 31 32 1.3793 1.362 1.0913 1.3993 1.0904 1.3979 1.091 1.3805 1.0905 1.3612 1.091 1.4834 3.8804 1.4829 1.0993 1.3041 1.0993 1.3037 3.8314 1.4497 1.448 2.2098 1.5251 1.525 1.5246 1.0992 1.0991 1.104 1.0997 1.0993 1.1039 1.0993 1.0993 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 14 12 12 15 6 6 17 17 19 6 17 17 17 21 21 25 13 12 18 18 18 22 22 23 18 18 18 26 26 27 18 18 18 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 12 12 12 13 13 13 16 16 16 16 16 17 18 18 18 18 18 18 19 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 17 16 17 14 20 20 15 19 19 19 20 19 20 20 18 21 25 29 25 29 29 16 16 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 121.0857 124.4394 114.4743 119.7 119.0396 121.2601 118.5569 120.7084 120.7346 119.7632 121.301 118.9358 121.0143 124.3701 114.6154 119.8791 120.0539 118.5777 120.0451 73.95 124.6705 111.7903 123.5392 124.6789 111.7899 123.5312 122.4152 122.0551 74.4061 115.986 115.5292 92.9855 107.259 107.6212 107.9812 111.0283 111.3545 111.3856 100.4316 100.4566 111.8603 111.5997 108.8565 108.3719 108.1193 107.8974 111.4462 111.8204 108.8419 108.5436 108.0097 108.0507 111.7217 111.6688 108.8319 108.4363 108.0329 108.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 16 17 18 7 -1 121.187 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 1 5 14 14 20 20 13 14 12 15 19 19 19 20 20 20 6 17 20 6 17 19 6 6 6 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 17 17 13 13 13 13 20 20 19 19 18 18 18 18 18 18 19 19 19 20 20 20 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 9 3 9 5 16 17 5 16 17 4 7 4 7 5 10 5 10 6 11 6 11 1 16 17 1 16 17 19 20 19 20 18 18 15 19 15 19 16 16 16 16 21 25 29 21 25 29 13 13 13 12 12 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 0.1981 179.997 -179.5068 0.2921 -0.3272 -178.6275 -87.4534 179.4053 1.105 92.2791 -0.0373 179.9051 -179.8317 0.1107 0.0076 179.9421 -179.9348 -0.0003 -0.1372 179.7268 179.9267 -0.2093 0.2962 178.5967 114.4236 -179.5803 -1.2798 -65.453 -179.4702 0.7628 2.2323 -177.5347 31.2942 -84.4011 0.0427 -179.9778 -179.9975 -0.0179 0.2915 -179.7482 -0.2662 179.7136 173.2025 -80.6095 77.3985 51.7517 157.9396 -44.0523 -179.3009 -111.286 0.4803 179.2915 83.8504 -0.4905 -35.8539 83.6791 -155.9678 -60.1895 61.4178 -179.6034 -177.5151 -55.9079 63.071 57.7513 179.3586 -61.6626 -60.6321 61.0587 -179.6468 56.4723 178.163 -62.5424 -178.8117 -57.1209 62.1736 -60.9678 60.6732 179.827 -178.4721 -56.8311 62.3227 56.9951 178.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0217719246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.85327 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6.148885 6.765039 7.002649 4.684369 3.034605 1.525096 5.443520 5.166659 0.000000 3.999558 4.310136 4.771572 4.918090 4.636972 4.185427 5.389855 4.103346 4.634246 5.620669 5.150306 5.521532 5.855270 6.151318 6.695683 4.557049 3.172016 2.186922 5.368194 4.748011 1.099226 0.000000 2.888190 2.864363 3.044766 3.227618 3.243073 3.090420 3.657864 3.423576 3.383558 3.929866 3.943870 5.546990 5.690525 6.397291 6.625271 3.979908 3.180889 2.183597 4.866124 4.584004 1.099115 1.782680 0.000000 4.512482 4.258929 4.383316 4.744508 4.965713 4.864495 4.656628 4.885501 4.443129 5.256612 5.605951 7.004086 7.220279 7.736671 8.094339 5.663661 4.048806 2.152424 6.497855 6.094257 1.103954 1.783759 1.781163 0.000000 5.230258 5.027807 4.441217 4.047973 4.318504 4.913912 4.712375 5.980194 5.674280 4.024943 4.528226 7.326932 6.968629 8.243914 7.649367 5.706427 3.041243 1.525023 5.995507 6.664256 2.514109 3.482393 2.752266 2.769707 0.000000 4.544724 4.259874 3.499610 3.001977 3.422035 4.187317 3.793368 5.419066 5.000739 2.927617 3.699081 6.962204 6.566398 7.949651 7.302077 5.146246 3.179367 2.182047 5.473436 6.229617 2.754429 3.765953 2.534617 3.115475 1.099679 0.000000 6.098748 5.971212 5.282416 4.676179 4.867210 5.598852 5.547151 6.868941 6.686755 4.460903 4.848394 7.816574 7.279125 8.735135 7.831911 6.262322 3.189096 2.186405 6.312198 7.297536 3.482330 4.342899 3.767881 3.782533 1.099282 1.785108 0.000000 5.723039 5.300667 4.703758 4.585080 5.082570 5.630859 4.751830 6.454167 5.773497 4.540361 5.434084 8.185848 7.940718 9.079759 8.668736 6.545886 4.053737 2.152140 6.972358 7.426137 2.765041 3.781684 3.103100 2.561438 1.103911 1.782852 1.782994 0.000000 6.200508 6.334988 6.239256 5.999356 5.864960 5.974455 6.664772 6.581792 6.822981 6.254461 6.021092 7.333574 7.191536 8.009830 7.768221 6.316471 3.047589 1.524642 6.603023 6.856574 2.518701 2.776520 3.483868 2.763831 2.519107 3.483409 2.771620 2.768324 0.000000 6.963925 7.126598 6.889772 6.468608 6.303753 6.566237 7.307522 7.408405 7.703098 6.576458 6.289361 7.823402 7.497307 8.510858 7.950805 6.833341 3.195074 2.184839 6.902790 7.477240 3.484932 3.788761 4.340684 3.777142 2.769030 3.783206 2.566897 3.120405 1.099279 0.000000 6.309357 6.616682 6.735281 6.543014 6.234193 6.120766 7.258684 6.514731 7.056390 6.932961 6.389916 6.977641 6.970559 7.529718 7.517026 6.257601 3.191276 2.184161 6.570511 6.583195 2.766396 2.569880 3.783353 3.110902 3.484799 4.338905 3.785508 3.779508 1.099252 1.783556 0.000000 6.634059 6.570866 6.451725 6.397821 6.467079 6.590093 6.718289 7.023107 6.921426 6.624873 6.746936 8.191464 8.139744 8.863970 8.775149 7.091692 4.058423 2.151636 7.508843 7.601399 2.768760 3.132150 3.776150 2.554431 2.768358 3.778041 3.123328 2.558508 1.103854 1.782746 1.782550 0.000000 C11H16BIN3(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 0 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-2.0705,-1.8562,.8957;-1.5756,-3.1358,.7533;-.9539,-3.5095,-.4433;-.8539,-2.564,-1.4681;-1.3641,-1.2949,-1.2817;-1.9686,-.9466,-.1128;-.5553,-4.5168,-.5731;-2.5612,-1.4809,1.7953;-1.6751,-3.8371,1.5823;-.3775,-2.8069,-2.4185;-1.3234,-.4991,-2.0269;-3.3575,2.1067,1.0309;-2.9495,2.4532,-.352;-3.8336,2.8034,1.7356;-3.0808,3.4422,-.8137;-2.4815,.4324,.0759;1.2453,1.2156,-.3445;2.5172,-.3768,.5097;-2.4097,1.4377,-.9661;-3.0843,.8646,1.3195;1.6868,-1.103,1.5628;1.3631,-.4268,2.3666;.7945,-1.5703,1.1228;2.3013,-1.9021,2.0129;2.9043,-1.3176,-.6264;2.0181,-1.7776,-1.0872;3.4761,-.7993,-1.4092;3.5363,-2.1263,-.2199;3.7449,.2825,1.1284;4.3335,.8305,.379;3.4693,.9801,1.932;4.3894,-.5013,1.5627; 0.4565109 0.3105187 0.2208938 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 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= 331 331 331 331 331 MxSgAt= 32 MxSgA2= 32. 1 0.7735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C N H H H H H C C H H B I C N N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 0.02880 -0.02167 0.03112 -0.02167 0.02879 -0.04322 -0.00250 -0.00214 0.00101 0.00101 -0.00214 0.03719 0.03671 -0.00434 -0.00432 0.09292 0.00003 0.01005 -0.01558 -0.01596 -0.00023 0.00001 0.00000 0.00009 -0.00036 0.00000 0.00001 0.00007 -0.00010 0.00000 0.00000 0.00011 32.37529 -24.35637 34.98165 -24.36462 32.37074 -13.96557 -11.16315 -9.57030 4.53072 4.53387 -9.57800 41.80943 41.26897 -19.41173 -19.29525 133.28671 0.02396 11.30281 -5.03454 -5.15555 -0.25593 0.02810 0.02228 0.40315 -0.40557 0.02124 0.02654 0.31911 -0.11237 0.01928 0.01794 0.49964 11.55231 -8.69096 12.48232 -8.69390 11.55069 -4.98326 -3.98329 -3.41492 1.61667 1.61780 -3.41767 14.91864 14.72580 -6.92659 -6.88502 47.56001 0.00855 4.03312 -1.79645 -1.83963 -0.09132 0.01003 0.00795 0.14385 -0.14472 0.00758 0.00947 0.11387 -0.04010 0.00688 0.00640 0.17829 10.79923 -8.12441 11.66862 -8.12716 10.79772 -4.65841 -3.72363 -3.19231 1.51129 1.51234 -3.19488 13.94612 13.76585 -6.47505 -6.43620 44.45966 0.00799 3.77021 -1.67934 -1.71971 -0.08537 0.00937 0.00743 0.13448 -0.13528 0.00709 0.00885 0.10644 -0.03748 0.00643 0.00598 0.16666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.113101 -0.054403 0.126507 -0.054442 0.113295 -0.128988 0.002020 -0.003725 -0.001550 -0.001538 -0.003682 0.290322 0.288010 -0.003880 -0.003884 0.180584 0.000103 0.009726 0.035365 0.033061 0.000524 0.000628 0.000402 0.000483 0.000416 0.000367 0.000415 0.000386 0.001068 0.000826 0.001053 0.000687 -0.034083 0.019866 -0.034647 0.019880 -0.034234 0.051926 0.010433 -0.001003 0.002895 0.002882 -0.001025 -0.147485 -0.146372 0.003722 0.003600 -0.085038 0.001173 -0.003369 -0.018462 -0.017354 -0.000280 -0.000406 -0.000093 -0.000190 0.000126 0.000280 -0.000088 0.000001 -0.000401 -0.000410 -0.000365 -0.000265 -0.079018 0.034538 -0.091861 0.034561 -0.079061 0.077062 -0.012453 0.004728 -0.001346 -0.001344 0.004708 -0.142837 -0.141638 0.000158 0.000284 -0.095546 -0.001277 -0.006356 -0.016903 -0.015707 -0.000244 -0.000222 -0.000309 -0.000293 -0.000542 -0.000647 -0.000327 -0.000386 -0.000667 -0.000416 -0.000688 -0.000422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.088572 0.044626 -0.101300 0.044650 -0.088521 0.068268 0.005195 -0.000076 0.002219 0.002226 -0.000073 -0.023622 -0.023353 0.001866 0.001918 -0.055840 -0.000516 -0.006705 -0.001799 -0.001217 -0.000557 -0.000383 -0.000590 -0.000401 -0.000628 -0.000685 -0.000577 -0.000474 -0.000012 -0.000238 -0.000085 -0.000222 0.001763 0.001012 0.000737 -0.001609 -0.000508 -0.000604 0.000030 0.003952 0.001133 -0.001143 -0.003981 -0.012694 0.013697 0.001878 -0.001890 0.000332 0.000005 -0.000040 0.000154 0.000943 0.000479 0.000548 0.000397 0.000229 -0.000195 -0.000088 -0.000403 -0.000123 -0.000337 -0.000488 0.000005 -0.000116 0.000256 0.002381 -0.000357 -0.002104 -0.000851 0.000218 -0.000023 0.004163 0.002068 -0.002073 -0.004165 0.006108 -0.006108 0.023185 -0.023057 -0.000107 -0.000003 0.000054 0.010475 -0.010546 -0.000302 -0.000126 -0.000355 -0.000123 0.000256 0.000144 0.000366 0.000124 -0.000094 -0.000017 -0.000004 -0.000010 -0.116 -0.2327 0.9656 0.4087 0.8749 0.2599 0.9053 -0.4248 0.0064 -0.0793 -0.0754 0.1547 -10.64 -10.116 20.756 -3.797 -3.61 7.406 -3.549 -3.374 6.923 1 C 13 0.9054 -0.4245 9.0E-4 -0.1445 -0.3064 0.9409 0.3991 0.852 0.3388 -0.0753 0.0336 0.0417 -10.108 4.51 5.598 -3.607 1.609 1.998 -3.372 1.504 1.867 2 C 13 -0.0027 0.0015 1.0 0.4344 0.9007 -1.0E-4 0.9007 -0.4344 0.0031 -0.0919 -0.0835 0.1754 -12.327 -11.206 23.533 -4.399 -3.999 8.397 -4.112 -3.738 7.85 3 C 13 0.9055 -0.4243 0.0051 0.1396 0.3092 0.9407 0.4008 0.8511 -0.3392 -0.0754 0.0336 0.0417 -10.115 4.513 5.602 -3.609 1.61 1.999 -3.374 1.505 1.868 4 C 13 0.1115 0.2371 0.9651 0.4092 0.874 -0.262 0.9056 -0.4242 -4.0E-4 -0.0793 -0.0754 0.1548 -10.645 -10.122 20.767 -3.798 -3.612 7.41 -3.551 -3.376 6.927 5 C 13 0.9482 -0.3177 0.0028 0.3177 0.9482 -0.0066 -6.0E-4 0.0071 1.0 -0.1519 0.0748 0.0771 -5.857 2.885 2.972 -2.09 1.029 1.061 -1.954 0.962 0.991 6 N 14 -0.0026 0.0016 1.0 0.9026 -0.4305 0.0031 0.4305 0.9026 -3.0E-4 -0.0125 -5.0E-4 0.0129 -6.644 -0.244 6.889 -2.371 -0.087 2.458 -2.216 -0.081 2.298 7 H 1 0.8047 0.3888 -0.4487 -0.5176 0.8297 -0.2092 0.291 0.4006 0.8688 -0.006 -0.002 0.008 -3.183 -1.07 4.253 -1.136 -0.382 1.517 -1.062 -0.357 1.419 8 H 1 0.8476 -0.15 -0.5091 0.382 -0.4935 0.7814 0.3684 0.8567 0.3609 -0.0026 -0.0021 0.0047 -1.399 -1.119 2.519 -0.499 -0.399 0.899 -0.467 -0.373 0.84 9 H 1 0.8442 -0.1474 0.5153 -0.3875 0.4965 0.7768 0.3703 0.8554 -0.3621 -0.0026 -0.0021 0.0047 -1.4 -1.12 2.52 -0.5 -0.4 0.899 -0.467 -0.373 0.841 10 H 1 0.8008 0.3929 0.452 -0.5218 0.8282 0.2044 -0.2941 -0.3995 0.8683 -0.006 -0.002 0.008 -3.183 -1.071 4.253 -1.136 -0.382 1.518 -1.062 -0.357 1.419 11 H 1 0.0305 0.8525 -0.5219 0.0537 0.52 0.8525 0.9981 -0.0541 -0.0299 -0.1521 -0.1399 0.292 -20.406 -18.775 39.181 -7.282 -6.699 13.981 -6.807 -6.263 13.069 12 C 13 0.0292 0.8536 0.5202 -0.0557 -0.5182 0.8534 0.998 -0.0539 0.0325 -0.1509 -0.1388 0.2897 -20.248 -18.629 38.877 -7.225 -6.647 13.872 -6.754 -6.214 12.968 13 C 13 -0.0063 -0.6792 0.7339 0.9959 -0.0703 -0.0564 0.0899 0.7306 0.6769 -0.0213 -0.0041 0.0254 -11.372 -2.197 13.569 -4.058 -0.784 4.842 -3.793 -0.733 4.526 14 H 1 0.0045 0.6811 0.7322 0.9958 -0.0703 0.0593 0.0918 0.7288 -0.6785 -0.0212 -0.0041 0.0253 -11.298 -2.205 13.502 -4.031 -0.787 4.818 -3.769 -0.735 4.504 15 H 1 0.1974 0.9789 0.0522 -0.0115 -0.0509 0.9986 0.9803 -0.1977 0.0012 -0.0963 -0.0955 0.1918 -16.488 -16.359 32.847 -5.883 -5.837 11.721 -5.5 -5.457 10.957 16 B 11 -0.0037 4.0E-4 1.0 0.9273 0.3742 0.0033 -0.3742 0.9274 -0.0017 -0.0013 -1.0E-4 0.0014 -0.137 -0.011 0.148 -0.049 -0.004 0.053 -0.046 -0.004 0.05 17 I 127 -0.0733 -0.1819 0.9806 0.3812 0.9035 0.1961 0.9216 -0.3882 -0.0031 -0.0064 -0.0062 0.0125 -0.854 -0.83 1.684 -0.305 -0.296 0.601 -0.285 -0.277 0.562 18 C 13 0.0224 0.7335 -0.6793 0.026 0.6789 0.7338 0.9994 -0.0341 -0.0039 -0.0282 -0.0072 0.0354 -1.088 -0.278 1.366 -0.388 -0.099 0.488 -0.363 -0.093 0.456 19 N 14 0.0042 0.7343 0.6788 -0.0388 -0.6782 0.7339 0.9992 -0.0294 0.0257 -0.0271 -0.006 0.0331 -1.046 -0.232 1.277 -0.373 -0.083 0.456 -0.349 -0.077 0.426 20 N 14 0.2697 0.878 0.3955 -0.5197 -0.213 0.8273 0.8106 -0.4287 0.3989 -6.0E-4 -5.0E-4 0.0011 -0.079 -0.063 0.141 -0.028 -0.022 0.05 -0.026 -0.021 0.047 21 C 13 0.4573 0.7621 -0.4584 -0.1914 0.5877 0.7862 0.8685 -0.2718 0.4146 -6.0E-4 -4.0E-4 0.001 -0.299 -0.24 0.539 -0.107 -0.086 0.192 -0.1 -0.08 0.18 22 H 1 0.1071 0.6708 0.7339 0.6388 0.5192 -0.5678 0.7619 -0.5296 0.3728 -6.0E-4 -4.0E-4 0.001 -0.307 -0.23 0.537 -0.109 -0.082 0.192 -0.102 -0.077 0.179 23 H 1 0.2681 0.845 0.4627 -0.3978 -0.3404 0.852 0.8774 -0.4125 0.2448 -4.0E-4 -4.0E-4 7.0E-4 -0.205 -0.187 0.393 -0.073 -0.067 0.14 -0.068 -0.063 0.131 24 H 1 -0.0326 -0.345 0.9381 0.6499 0.7057 0.2821 0.7593 -0.6189 -0.2012 -6.0E-4 -4.0E-4 0.001 -0.084 -0.047 0.131 -0.03 -0.017 0.047 -0.028 -0.016 0.044 25 C 13 -0.0286 -0.1703 0.985 0.6896 0.71 0.1427 0.7236 -0.6833 -0.0971 -7.0E-4 -4.0E-4 0.001 -0.357 -0.19 0.547 -0.127 -0.068 0.195 -0.119 -0.063 0.183 26 H 1 -0.0341 -0.6115 0.7905 0.6446 0.591 0.485 0.7638 -0.5261 -0.374 -6.0E-4 -4.0E-4 0.001 -0.316 -0.223 0.539 -0.113 -0.079 0.192 -0.105 -0.074 0.18 27 H 1 -0.0514 -0.3323 0.9418 0.5741 0.7618 0.3001 0.8172 -0.5561 -0.1515 -4.0E-4 -3.0E-4 7.0E-4 -0.226 -0.164 0.39 -0.081 -0.059 0.139 -0.075 -0.055 0.13 28 H 1 0.1774 0.2571 0.95 -0.051 0.9664 -0.2521 0.9828 0.0037 -0.1845 -8.0E-4 -4.0E-4 0.0011 -0.101 -0.05 0.152 -0.036 -0.018 0.054 -0.034 -0.017 0.051 29 C 13 0.349 0.4407 0.827 -0.0137 0.8848 -0.4657 0.937 -0.1512 -0.3149 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0.003172355 0.055800273 -0.002821899 -0.000536577 -0.046392829 0.022173432 0.000342151 0.123336281 -0.051032808 0.000229019 -0.028825940 0.034381982 0.004828837 -0.028721753 0.034506036 -0.004499950 -0.006132635 0.003521907 -0.014047763 0.000565144 -0.000247704 -0.001249684 0.001971019 0.000981490 -0.002158056 -0.019599654 0.006693888 0.007083048 0.003279525 0.014240776 0.004097345 -0.001302768 -0.001480453 0.001664898 0.000495786 0.000350085 0.003377984 -0.022342194 0.002984170 -0.003688699 -0.004166702 -0.012957974 0.007041007 -0.000465511 -0.001598551 0.000693518 0.000071640 -0.002196705 -0.000022841 -0.020718485 0.017241214 -0.003341731 0.123336281 0.018794546 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7724 0.7720 0.7726 0.7733 0.7738 0.7743 0.7744 0.7743 0.7742 0.7738 0.7732 0.7726 0.7728 0.7725 0.7730 0.7767 0.7747 0.7752 0.7742 0.7746 0.7759 0.7769 0.7771 0.7778 0.7776 0.7771 0.7771 0.7770 0.7770 0.7770 0.7771 0.7772 0.7771 0.7770 0.7771 0.7771 0.7771 0.7771 0.7771 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NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 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1.54125 1.54780 1.56495 1.58421 1.60953 1.61248 1.61864 1.63939 1.65769 1.66167 1.70090 1.71577 1.72199 1.72794 1.75923 1.76400 1.79239 1.80387 1.81241 1.82300 1.82556 1.83254 1.84324 1.85160 1.85848 1.88619 1.89006 1.90550 1.91405 1.92386 1.92697 1.97413 1.98054 1.98413 1.98441 1.98701 1.99081 1.99442 2.00536 2.02605 2.02746 2.03101 2.03402 2.04557 2.08785 2.09108 2.10005 2.13399 2.15407 2.19218 2.20238 2.22167 2.22748 2.24412 2.27101 2.27774 2.29382 2.32909 2.33936 2.36890 2.37925 2.39839 2.39921 2.43320 2.45789 2.46126 2.46359 2.46807 2.48365 2.52705 2.54681 2.60955 2.61877 2.63522 2.65397 2.66068 2.68419 2.69036 2.69442 2.70390 2.71201 2.76527 2.77084 2.77428 2.79365 2.80482 2.83121 2.83582 2.86501 2.88517 2.93506 2.93793 2.94103 2.95994 2.98023 2.98877 3.00980 3.01888 3.03273 3.04063 3.07306 3.10004 3.13177 3.14419 3.20001 3.20600 3.27478 3.33251 3.42063 3.53043 3.73095 18.92393 19.06808 19.34766 56.70544 -14.53293 -14.38255 -14.38205 -10.37171 -10.37138 -10.36098 -10.34896 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0.59266 0.61171 0.62200 0.62770 0.64003 0.64781 0.65849 0.66900 0.67836 0.68317 0.69320 0.69770 0.70332 0.71055 0.71176 0.72139 0.72580 0.72711 0.72838 0.73435 0.74727 0.75155 0.75928 0.76613 0.77011 0.77411 0.77925 0.77987 0.78178 0.79230 0.79488 0.79856 0.80357 0.81139 0.82461 0.83366 0.83418 0.84362 0.86487 0.88146 0.88818 0.91938 0.94465 0.96209 0.98157 1.00936 1.01706 1.02545 1.04572 1.06622 1.07290 1.08265 1.09035 1.11309 1.14395 1.16420 1.16755 1.17475 1.20863 1.21702 1.22818 1.22991 1.24274 1.24969 1.25538 1.28668 1.30499 1.31199 1.32632 1.33080 1.33736 1.36768 1.40688 1.41699 1.42329 1.45517 1.47194 1.54131 1.54180 1.54812 1.57735 1.60198 1.61024 1.61264 1.62003 1.64191 1.65773 1.66199 1.70159 1.71755 1.72260 1.73081 1.75952 1.76525 1.79589 1.80560 1.81486 1.82528 1.82636 1.83325 1.84378 1.85171 1.86113 1.88629 1.89020 1.90554 1.91431 1.92404 1.92707 1.97833 1.98359 1.98697 1.98754 1.99222 1.99263 1.99556 2.00648 2.02899 2.03078 2.03496 2.03607 2.04997 2.08964 2.10331 2.10891 2.13810 2.15557 2.19407 2.20240 2.22113 2.22748 2.24463 2.27280 2.27818 2.29634 2.33194 2.34989 2.37271 2.38841 2.40035 2.40172 2.43329 2.46103 2.46258 2.46480 2.46833 2.48491 2.52709 2.55014 2.60958 2.61878 2.63880 2.65363 2.66071 2.68637 2.69433 2.70098 2.70429 2.71206 2.76606 2.77147 2.77560 2.79379 2.80954 2.83456 2.83802 2.86644 2.89171 2.93508 2.93814 2.94290 2.96104 2.98024 2.99180 3.00986 3.01893 3.03355 3.04101 3.07413 3.10130 3.13180 3.14419 3.20117 3.20711 3.27591 3.33395 3.42332 3.53240 3.73187 18.92397 19.06812 19.34767 56.70544 2-A. 1.15955013e+00 -2.26593127e+00 5.31261299e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9473 -5.7594 0.1350 6.4711 -120.1853 -101.6689 -116.8376 1.0924 2.1756 1.4311 -7.2881 11.2284 -3.9403 1.0924 2.1756 1.4311 121.3021 26.4899 -22.4296 -0.7769 16.2746 -2.7895 36.6730 2.7582 -0.0749 2.4721 -3705.0940 -2039.5792 -740.1827 41.0936 6.6092 37.7585 -32.4994 -14.1428 -9.7382 -945.0225 -768.2733 -472.6911 -13.2081 -42.8853 46.8365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -915.0582476 0.777878 0. 0.750589 9.672E-9 8.697E-7 -3.2300553,6.7643269,-3.5342716,4.0046927,1.1745173,-2.5430025 C01 [X(C11H16B1I1N3)] 0.6211033 -2.4475715 0.3247273 0.000000543 -0.000000532 -0.000000488 -0.000000961 -0.000000163 -0.000000276 -0.000000380 0.000001449 0.000000975 -0.000000564 -0.000000117 -0.000000647 -0.000000383 -0.000000961 0.000001503 -0.000000864 0.000000556 -0.000003536 -0.000000739 0.000000368 0.000000284 -0.000000341 0.000001098 -0.000000353 -0.000000784 0.000000744 -0.000000003 -0.000000205 -0.000000114 0.000000488 0.000000196 -0.000000482 -0.000000302 0.000000188 0.000000291 -0.000002339 0.000000011 0.000001233 -0.000000808 0.000000595 0.000000503 -0.000001384 0.000001353 -0.000000173 -0.000001670 0.000000709 0.000002225 -0.000000531 0.000000455 0.000000240 -0.000000422 0.000000625 -0.000001381 0.000001360 -0.000000133 -0.000000009 0.000000187 0.000000014 0.000000535 -0.000001137 -0.000000421 -0.000000127 0.000000267 0.000000037 -0.000000077 0.000000258 0.000001707 0.000000028 0.000000889 -0.000000570 -0.000000001 0.000000746 -0.000000052 -0.000001345 0.000002117 0.000000171 0.000000118 -0.000000077 0.000000288 -0.000001039 0.000000820 -0.000000242 -0.000000328 0.000001030 -0.000000281 -0.000000549 0.000000716 0.000000241 -0.000001002 0.000000674 0.000000186 -0.000000657 0.000000542 -0.000000398 -0.000000330 0.000001118 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-1.8535,-.7538,1.4334;-1.7036,-2.1235,1.4951;-1.5656,-2.8598,.3133;-1.5849,-2.1763,-.906;-1.738,-.8044,-.9202;-1.8738,-.1018,.2378;-1.4445,-3.9437,.343;-1.9594,-.1046,2.3042;-1.692,-2.6113,2.4703;-1.4802,-2.7053,-1.8538;-1.7593,-.1964,-1.8258;-2.1818,3.3672,.8948;-2.1483,3.3365,-.5874;-2.2658,4.2813,1.4997;-2.2034,4.2247,-1.2329;-2.0057,1.3752,.1992;1.4966,1.0316,-1.3157;2.6052,-.6658,-.4365;-2.0441,2.1198,-1.044;-2.0998,2.1701,1.4058;1.9998,-.9391,.9364;2.0832,-.0677,1.6013;.9393,-1.2183,.8626;2.5405,-1.7805,1.4037;2.4251,-1.8641,-1.3624;1.3654,-2.1418,-1.459;2.8283,-1.669,-2.3663;2.9668,-2.7272,-.9379;4.0718,-.2637,-.3264;4.507,-.0391,-1.3106;4.2043,.6147,.321;4.6388,-1.1017,.1148; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C11H16BIN3)] 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 0 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-1.8535,-.7538,1.4334;-1.7036,-2.1235,1.4951;-1.5656,-2.8598,.3133;-1.5849,-2.1763,-.906;-1.738,-.8044,-.9202;-1.8738,-.1018,.2378;-1.4445,-3.9437,.343;-1.9594,-.1046,2.3042;-1.692,-2.6113,2.4703;-1.4802,-2.7053,-1.8538;-1.7593,-.1964,-1.8258;-2.1818,3.3672,.8948;-2.1483,3.3365,-.5874;-2.2658,4.2813,1.4997;-2.2034,4.2247,-1.2329;-2.0057,1.3752,.1992;1.4966,1.0316,-1.3157;2.6052,-.6658,-.4365;-2.0441,2.1198,-1.044;-2.0998,2.1701,1.4058;1.9998,-.9391,.9364;2.0832,-.0677,1.6013;.9393,-1.2183,.8626;2.5405,-1.7805,1.4037;2.4251,-1.8641,-1.3624;1.3654,-2.1418,-1.459;2.8283,-1.669,-2.3663;2.9668,-2.7272,-.9379;4.0718,-.2637,-.3264;4.507,-.0391,-1.3106;4.2043,.6147,.321;4.6388,-1.1017,.1148; 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 32 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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: "21_tBuI_a.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 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 16 17 18 18 18 21 21 21 25 25 25 29 29 29 2 6 8 3 9 4 7 5 10 6 11 16 17 13 14 20 15 19 17 19 20 18 21 25 29 22 23 24 26 27 28 30 31 32 1.3793 1.362 1.0913 1.3993 1.0904 1.3979 1.091 1.3805 1.0905 1.3612 1.091 1.4834 3.8804 1.4829 1.0993 1.3041 1.0993 1.3037 3.8314 1.4497 1.448 2.2098 1.5251 1.525 1.5246 1.0992 1.0991 1.104 1.0997 1.0993 1.1039 1.0993 1.0993 1.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 14 12 12 15 6 6 17 17 19 6 17 17 17 21 21 25 13 12 18 18 18 22 22 23 18 18 18 26 26 27 18 18 18 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 12 12 12 13 13 13 16 16 16 16 16 17 18 18 18 18 18 18 19 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 17 16 17 14 20 20 15 19 19 19 20 19 20 20 18 21 25 29 25 29 29 16 16 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 121.0857 124.4394 114.4743 119.7 119.0396 121.2601 118.5569 120.7084 120.7346 119.7632 121.301 118.9358 121.0143 124.3701 114.6154 119.8791 120.0539 118.5777 120.0451 73.95 124.6705 111.7903 123.5392 124.6789 111.7899 123.5312 122.4152 122.0551 74.4061 115.986 115.5292 92.9855 107.259 107.6212 107.9812 111.0283 111.3545 111.3856 100.4316 100.4566 111.8603 111.5997 108.8565 108.3719 108.1193 107.8974 111.4462 111.8204 108.8419 108.5436 108.0097 108.0507 111.7217 111.6688 108.8319 108.4363 108.0329 108.0175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 16 16 17 17 18 18 7 7 -1 -2 121.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 216.3558 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 1 5 14 14 20 20 13 14 12 15 19 19 19 20 20 20 6 17 20 6 17 19 6 6 6 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 17 17 13 13 13 13 20 20 19 19 18 18 18 18 18 18 19 19 19 20 20 20 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 9 3 9 5 16 17 5 16 17 4 7 4 7 5 10 5 10 6 11 6 11 1 16 17 1 16 17 19 20 19 20 18 18 15 19 15 19 16 16 16 16 21 25 29 21 25 29 13 13 13 12 12 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 0.1981 179.997 -179.5068 0.2921 -0.3272 -178.6275 -87.4534 179.4053 1.105 92.2791 -0.0373 179.9051 -179.8317 0.1107 0.0076 179.9421 -179.9348 -0.0003 -0.1372 179.7268 179.9267 -0.2093 0.2962 178.5967 114.4236 -179.5803 -1.2798 -65.453 -179.4702 0.7628 2.2323 -177.5347 31.2942 -84.4011 0.0427 -179.9778 -179.9975 -0.0179 0.2915 -179.7482 -0.2662 179.7136 173.2025 -80.6095 77.3985 51.7517 157.9396 -44.0523 -179.3009 -111.286 0.4803 179.2915 83.8504 -0.4905 -35.8539 83.6791 -155.9678 -60.1895 61.4178 -179.6034 -177.5151 -55.9079 63.071 57.7513 179.3586 -61.6626 -60.6321 61.0587 -179.6468 56.4723 178.163 -62.5424 -178.8117 -57.1209 62.1736 -60.9678 60.6732 179.827 -178.4721 -56.8311 62.3227 56.9951 178.636 -62.2102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00111 0.00278 0.00324 0.00427 0.00443 0.00466 0.00760 0.00945 0.01236 0.01345 0.01601 0.01665 0.01717 0.02040 0.02147 0.02339 0.02602 0.02742 0.02862 0.03022 0.03075 0.03364 0.04230 0.04375 0.04383 0.04487 0.04549 0.04626 0.04640 0.05042 0.05280 0.05909 0.08209 0.08874 0.10092 0.10777 0.11287 0.11585 0.11770 0.11918 0.12131 0.12147 0.12410 0.12545 0.12637 0.12760 0.12922 0.14220 0.14326 0.14712 0.14744 0.16097 0.16371 0.17425 0.17683 0.19608 0.20414 0.22023 0.22545 0.26274 0.29660 0.29678 0.29782 0.30784 0.32939 0.33611 0.33631 0.33846 0.34130 0.34629 0.34774 0.34807 0.34853 0.34884 0.34968 0.35269 0.35454 0.36764 0.36925 0.37051 0.37101 0.37215 0.42360 0.43795 0.47438 0.48268 0.52093 0.54357 0.63428 Angle between quadratic step and forces= 71.02 degrees. 1 2 0.00071112 0.00000024 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.60650 2.57379 2.06223 2.64428 2.06051 2.64164 2.06176 2.60883 2.06074 2.57238 2.06160 2.80313 7.33296 2.80237 2.07747 2.46445 2.07743 2.46370 7.24027 2.73948 2.73626 4.17588 2.88201 2.88188 2.88116 2.07724 2.07703 2.08617 2.07809 2.07734 2.08609 2.07734 2.07729 2.08598 2.11334 2.17188 1.99795 2.08916 2.07763 2.11639 2.06921 2.10676 2.10722 2.09026 2.11710 2.07582 2.11210 2.17067 2.00042 2.09229 2.09534 2.06957 2.09518 1.29067 2.17591 1.95111 2.15617 2.17606 1.95110 2.15603 2.13655 2.13026 1.29863 2.02434 2.01637 1.62290 1.87202 1.87834 1.88463 1.93781 1.94350 1.94404 1.75286 1.75330 1.95233 1.94778 1.89990 1.89145 1.88704 1.88316 1.94510 1.95163 1.89965 1.89444 1.88512 1.88584 1.94991 1.94899 1.89948 1.89257 1.88553 1.88526 2.11511 3.77612 0.00346 3.14154 -3.13298 0.00510 -0.00571 -3.11764 -1.52635 3.13121 0.01929 1.61057 -0.00065 3.13994 -3.13865 0.00193 0.00013 3.14058 -3.14045 -0.00000 -0.00240 3.13682 3.14031 -0.00365 0.00517 3.11710 1.99707 -3.13427 -0.02234 -1.14237 -3.13235 0.01331 0.03896 -3.09856 0.54619 -1.47308 0.00075 -3.14120 -3.14155 -0.00031 0.00509 -3.13720 -0.00465 3.13659 3.02295 -1.40690 1.35086 0.90324 2.75657 -0.76886 -3.12939 -1.94231 0.00838 3.12923 1.46347 -0.00856 -0.62577 1.46048 -2.72215 -1.05050 1.07194 -3.13467 -3.09822 -0.97578 1.10080 1.00795 3.13040 -1.07622 -1.05823 1.06567 -3.13543 0.98563 3.10953 -1.09157 -3.12085 -0.99695 1.08513 -1.06409 1.05895 3.13857 -3.11493 -0.99189 1.08774 0.99475 3.11779 -1.08577 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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-0.00005 -0.00033 -0.00012 -0.00008 -0.00006 -0.00002 -0.00027 -0.00042 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00069 -0.00051 -0.00089 -0.00071 -0.00053 -0.00091 0.00004 0.00019 0.00001 -0.00004 0.00024 -0.00000 -0.00067 -0.00066 -0.00067 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.60650 2.57378 2.06223 2.64428 2.06051 2.64164 2.06176 2.60883 2.06074 2.57237 2.06160 2.80314 7.33254 2.80236 2.07747 2.46445 2.07743 2.46370 7.24004 2.73947 2.73625 4.17590 2.88201 2.88187 2.88115 2.07723 2.07703 2.08617 2.07809 2.07734 2.08609 2.07734 2.07728 2.08598 2.11335 2.17188 1.99795 2.08916 2.07763 2.11639 2.06921 2.10676 2.10721 2.09026 2.11710 2.07582 2.11210 2.17066 2.00042 2.09228 2.09533 2.06915 2.09519 1.29095 2.17591 1.95111 2.15616 2.17606 1.95110 2.15602 2.13654 2.13027 1.29893 2.02406 2.01637 1.62306 1.87204 1.87834 1.88462 1.93781 1.94350 1.94405 1.75286 1.75330 1.95233 1.94779 1.89990 1.89144 1.88704 1.88317 1.94510 1.95163 1.89965 1.89444 1.88513 1.88584 1.94991 1.94899 1.89947 1.89257 1.88553 1.88526 2.11538 3.77635 0.00345 3.14153 -3.13297 0.00511 -0.00570 -3.11757 -1.52646 3.13121 0.01934 1.61045 -0.00066 3.13994 -3.13866 0.00194 0.00015 3.14059 -3.14045 -0.00001 -0.00241 3.13680 3.14032 -0.00366 0.00517 3.11704 1.99672 -3.13426 -0.02239 -1.14270 -3.13246 0.01323 0.03890 -3.09859 0.54592 -1.47350 0.00075 -3.14121 -3.14153 -0.00031 0.00509 -3.13719 -0.00465 3.13658 3.02226 -1.40741 1.34997 0.90252 2.75604 -0.76977 -3.12935 -1.94212 0.00839 3.12919 1.46370 -0.00857 -0.62644 1.45982 -2.72282 -1.05051 1.07194 -3.13467 -3.09824 -0.97579 1.10079 1.00794 3.13038 -1.07622 -1.05819 1.06571 -3.13540 0.98568 3.10958 -1.09153 -3.12080 -0.99690 1.08518 -1.06409 1.05895 3.13857 -3.11493 -0.99190 1.08773 0.99474 3.11778 -1.08578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002778 0.000711 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.590021e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 6 12 12 12 13 13 16 16 16 17 18 18 18 21 21 21 25 25 25 29 29 29 2 6 8 3 9 4 7 5 10 6 11 16 17 13 14 20 15 19 17 19 20 18 21 25 29 22 23 24 26 27 28 30 31 32 1.3793 1.362 1.0913 1.3993 1.0904 1.3979 1.091 1.3805 1.0905 1.3612 1.091 1.4834 3.8804 1.4829 1.0993 1.3041 1.0993 1.3037 3.8314 1.4497 1.448 2.2098 1.5251 1.525 1.5246 1.0992 1.0991 1.104 1.0997 1.0993 1.1039 1.0993 1.0993 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 13 13 14 12 12 15 6 6 17 17 19 6 17 17 17 21 21 25 13 12 18 18 18 22 22 23 18 18 18 26 26 27 18 18 18 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 12 12 12 13 13 13 16 16 16 16 16 17 18 18 18 18 18 18 19 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 17 16 17 14 20 20 15 19 19 19 20 19 20 20 18 21 25 29 25 29 29 16 16 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 121.0857 124.4394 114.4743 119.7 119.0396 121.2601 118.5569 120.7084 120.7346 119.7632 121.301 118.9358 121.0143 124.3701 114.6154 119.8791 120.0539 118.5777 120.0451 73.95 124.6705 111.7903 123.5392 124.6789 111.7899 123.5312 122.4152 122.0551 74.4061 115.986 115.5292 92.9855 107.259 107.6212 107.9812 111.0283 111.3545 111.3856 100.4316 100.4566 111.8603 111.5997 108.8565 108.3719 108.1193 107.8974 111.4462 111.8204 108.8419 108.5436 108.0097 108.0507 111.7217 111.6688 108.8319 108.4363 108.0329 108.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 16 17 18 7 -1 121.187 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 8 8 2 2 2 8 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 1 5 14 14 20 20 13 14 12 15 19 19 19 20 20 20 6 17 20 6 17 19 6 6 6 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 16 16 16 16 17 17 13 13 13 13 20 20 19 19 18 18 18 18 18 18 19 19 19 20 20 20 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 9 3 9 5 16 17 5 16 17 4 7 4 7 5 10 5 10 6 11 6 11 1 16 17 1 16 17 19 20 19 20 18 18 15 19 15 19 16 16 16 16 21 25 29 21 25 29 13 13 13 12 12 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 0.1981 179.997 -179.5068 0.2921 -0.3272 -178.6275 -87.4534 179.4053 1.105 92.2791 -0.0373 179.9051 -179.8317 0.1107 0.0076 179.9421 -179.9348 -0.0003 -0.1372 179.7268 179.9267 -0.2093 0.2962 178.5967 114.4236 -179.5803 -1.2798 -65.453 -179.4702 0.7628 2.2323 -177.5347 31.2942 -84.4011 0.0427 -179.9778 -179.9975 -0.0179 0.2915 -179.7482 -0.2662 179.7136 173.2025 -80.6095 77.3985 51.7517 157.9396 -44.0523 -179.3009 -111.286 0.4803 179.2915 83.8504 -0.4905 -35.8539 83.6791 -155.9678 -60.1895 61.4178 -179.6034 -177.5151 -55.9079 63.071 57.7513 179.3586 -61.6626 -60.6321 61.0587 -179.6468 56.4723 178.163 -62.5424 -178.8117 -57.1209 62.1736 -60.9678 60.6732 179.827 -178.4721 -56.8311 62.3227 56.9951 178.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 333 A 316 A 316 554 333 67 66 1271.0838692566 32 32 32 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 -0.0251371030 0.000000 1.379300 0.000000 2.402709 1.399294 0.000000 2.751079 2.404632 1.397896 0.000000 2.356952 2.752291 2.403330 1.380534 0.000000 1.361989 2.386921 2.776252 2.386509 1.361244 0.000000 3.395865 2.169711 1.091038 2.168727 3.396653 3.867289 0.000000 1.091285 2.189947 3.421979 3.838929 3.306859 2.068196 4.341641 0.000000 2.133417 1.090375 2.174958 3.405838 3.842157 3.363726 2.522282 2.526310 0.000000 3.841038 3.406426 2.174224 1.090496 2.133503 3.362781 2.522041 4.927701 4.330262 0.000000 3.307816 3.839963 3.421527 2.190100 1.090950 2.068884 4.341096 4.135828 4.928699 2.524607 0.000000 4.168940 5.544070 6.284374 5.859132 4.570880 3.544019 7.368656 3.753575 6.201909 6.702439 4.503219 0.000000 4.571733 5.860570 6.288465 5.550645 4.174398 3.546514 7.373061 4.498721 6.703230 6.209160 3.763749 1.482949 0.000000 5.052399 6.429481 7.272821 6.924736 5.656727 4.577939 8.346480 4.469674 6.984219 7.789519 5.600435 1.099349 2.294013 0.000000 5.658296 6.927575 7.279242 6.439103 5.060201 4.581428 8.353549 5.595834 7.791328 6.995277 4.482687 2.294082 1.099329 2.733814 0.000000 2.465554 3.743231 4.259366 3.743242 2.464808 1.483353 5.350378 2.573540 4.598708 4.598043 2.575100 2.117260 2.117941 3.194425 3.195209 0.000000 4.687116 5.300713 5.212858 4.467087 3.740314 3.880436 6.012923 5.132159 6.145861 4.807882 3.516973 4.885913 4.373584 5.713456 4.888060 3.831387 0.000000 4.835752 4.941875 4.771918 4.478794 4.372225 4.564441 5.268038 5.353636 5.540733 4.781105 4.604263 6.399378 6.215808 7.207608 6.904616 5.082332 2.209782 0.000000 3.798857 4.956701 5.183395 4.322761 2.942724 2.570468 6.248938 4.020697 5.903992 4.924988 2.461044 2.309589 1.303732 3.345436 2.119351 1.449671 3.714150 5.453863 0.000000 2.934386 4.312806 5.174879 4.949850 3.793247 2.564530 6.240025 2.449774 4.915392 5.897386 4.019864 1.304130 2.309914 2.119806 3.345814 1.447965 4.651625 5.794268 2.451006 0.000000 3.889672 3.928160 4.097470 4.216096 4.175626 4.024153 4.608989 4.271085 4.333373 4.797384 4.723526 6.002581 6.148885 6.765039 7.002649 4.684369 3.034605 1.525096 5.443520 5.166659 0.000000 3.999558 4.310136 4.771572 4.918090 4.636972 4.185427 5.389855 4.103346 4.634246 5.620669 5.150306 5.521532 5.855270 6.151318 6.695683 4.557049 3.172016 2.186922 5.368194 4.748011 1.099226 0.000000 2.888190 2.864363 3.044766 3.227618 3.243073 3.090420 3.657864 3.423576 3.383558 3.929866 3.943870 5.546990 5.690525 6.397291 6.625271 3.979908 3.180889 2.183597 4.866124 4.584004 1.099115 1.782680 0.000000 4.512482 4.258929 4.383316 4.744508 4.965713 4.864495 4.656628 4.885501 4.443129 5.256612 5.605951 7.004086 7.220279 7.736671 8.094339 5.663661 4.048806 2.152424 6.497855 6.094257 1.103954 1.783759 1.781163 0.000000 5.230258 5.027807 4.441217 4.047973 4.318504 4.913912 4.712375 5.980194 5.674280 4.024943 4.528226 7.326932 6.968629 8.243914 7.649367 5.706427 3.041243 1.525023 5.995507 6.664256 2.514109 3.482393 2.752266 2.769707 0.000000 4.544724 4.259874 3.499610 3.001977 3.422035 4.187317 3.793368 5.419066 5.000739 2.927617 3.699081 6.962204 6.566398 7.949651 7.302077 5.146246 3.179367 2.182047 5.473436 6.229617 2.754429 3.765953 2.534617 3.115475 1.099679 0.000000 6.098748 5.971212 5.282416 4.676179 4.867210 5.598852 5.547151 6.868941 6.686755 4.460903 4.848394 7.816574 7.279125 8.735135 7.831911 6.262322 3.189096 2.186405 6.312198 7.297536 3.482330 4.342899 3.767881 3.782533 1.099282 1.785108 0.000000 5.723039 5.300667 4.703758 4.585080 5.082570 5.630859 4.751830 6.454167 5.773497 4.540361 5.434084 8.185848 7.940718 9.079759 8.668736 6.545886 4.053737 2.152140 6.972358 7.426137 2.765041 3.781684 3.103100 2.561438 1.103911 1.782852 1.782994 0.000000 6.200508 6.334988 6.239256 5.999356 5.864960 5.974455 6.664772 6.581792 6.822981 6.254461 6.021092 7.333574 7.191536 8.009830 7.768221 6.316471 3.047589 1.524642 6.603023 6.856574 2.518701 2.776520 3.483868 2.763831 2.519107 3.483409 2.771620 2.768324 0.000000 6.963925 7.126598 6.889772 6.468608 6.303753 6.566237 7.307522 7.408405 7.703098 6.576458 6.289361 7.823402 7.497307 8.510858 7.950805 6.833341 3.195074 2.184839 6.902790 7.477240 3.484932 3.788761 4.340684 3.777142 2.769030 3.783206 2.566897 3.120405 1.099279 0.000000 6.309357 6.616682 6.735281 6.543014 6.234193 6.120766 7.258684 6.514731 7.056390 6.932961 6.389916 6.977641 6.970559 7.529718 7.517026 6.257601 3.191276 2.184161 6.570511 6.583195 2.766396 2.569880 3.783353 3.110902 3.484799 4.338905 3.785508 3.779508 1.099252 1.783556 0.000000 6.634059 6.570866 6.451725 6.397821 6.467079 6.590093 6.718289 7.023107 6.921426 6.624873 6.746936 8.191464 8.139744 8.863970 8.775149 7.091692 4.058423 2.151636 7.508843 7.601399 2.768760 3.132150 3.776150 2.554431 2.768358 3.778041 3.123328 2.558508 1.103854 1.782746 1.782550 0.000000 C11H16BIN3(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 0 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-2.0705,-1.8562,.8957;-1.5756,-3.1358,.7533;-.9539,-3.5095,-.4433;-.8539,-2.564,-1.4681;-1.3641,-1.2949,-1.2817;-1.9686,-.9466,-.1128;-.5553,-4.5168,-.5731;-2.5612,-1.4809,1.7953;-1.6751,-3.8371,1.5823;-.3775,-2.8069,-2.4185;-1.3234,-.4991,-2.0269;-3.3575,2.1067,1.0309;-2.9495,2.4532,-.352;-3.8336,2.8034,1.7356;-3.0808,3.4422,-.8137;-2.4815,.4324,.0759;1.2453,1.2156,-.3445;2.5172,-.3768,.5097;-2.4097,1.4377,-.9661;-3.0843,.8646,1.3195;1.6868,-1.103,1.5628;1.3631,-.4268,2.3666;.7945,-1.5703,1.1228;2.3013,-1.9021,2.0129;2.9043,-1.3176,-.6264;2.0181,-1.7776,-1.0872;3.4761,-.7993,-1.4092;3.5363,-2.1263,-.2199;3.7449,.2825,1.1284;4.3335,.8305,.379;3.4693,.9801,1.932;4.3894,-.5013,1.5627; 0.4565109 0.3105187 0.2208938 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= 331 331 331 331 331 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -915.058247571540 -915.058247572 1 0.7779 7.239506184555e+02 -4.603135059363e+03 1.693067461182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 0.7779 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9635 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.35D-14 1.01D-09 XBig12= 3.15D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.35D-14 1.01D-09 XBig12= 2.81D+01 7.82D-01. 96 vectors produced by pass 2 Test12= 3.35D-14 1.01D-09 XBig12= 8.49D-01 1.53D-01. 96 vectors produced by pass 3 Test12= 3.35D-14 1.01D-09 XBig12= 1.57D-02 2.84D-02. 96 vectors produced by pass 4 Test12= 3.35D-14 1.01D-09 XBig12= 2.07D-04 1.83D-03. 96 vectors produced by pass 5 Test12= 3.35D-14 1.01D-09 XBig12= 2.29D-06 1.42D-04. 96 vectors produced by pass 6 Test12= 3.35D-14 1.01D-09 XBig12= 2.03D-08 9.64D-06. 59 vectors produced by pass 7 Test12= 3.35D-14 1.01D-09 XBig12= 1.68D-10 1.12D-06. 21 vectors produced by pass 8 Test12= 3.35D-14 1.01D-09 XBig12= 1.46D-12 9.99D-08. 3 vectors produced by pass 9 Test12= 3.35D-14 1.01D-09 XBig12= 1.31D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 755 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.982 -85.105 327.696 -16.622 12.167 149.975 175.131 -62.343 299.137 -16.950 -1.461 189.392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C N H H H H H C C H H B I C N N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 0.03421 -0.02657 0.03934 -0.02686 0.03475 -0.05505 -0.00321 -0.00267 0.00121 0.00123 -0.00274 0.03311 0.03129 -0.00398 -0.00388 0.04488 0.00000 0.00025 -0.02135 -0.02256 0.00015 0.00001 0.00001 0.00001 -0.00021 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00000 0.00003 38.45298 -29.86619 44.22541 -30.19690 39.06508 -17.78762 -14.34408 -11.94621 5.39134 5.47907 -12.25200 37.22638 35.17488 -17.77750 -17.33995 64.37542 0.00328 0.28529 -6.89697 -7.29065 0.16699 0.05790 0.05601 0.03109 -0.23573 0.05526 0.01736 0.01279 -0.04627 0.05473 -0.00208 0.13526 13.72098 -10.65700 15.78073 -10.77501 13.93939 -6.34706 -5.11832 -4.26270 1.92376 1.95507 -4.37182 13.28330 12.55127 -6.34346 -6.18733 22.97075 0.00117 0.10180 -2.46101 -2.60148 0.05959 0.02066 0.01999 0.01109 -0.08411 0.01972 0.00620 0.00456 -0.01651 0.01953 -0.00074 0.04826 12.82653 -9.96229 14.75201 -10.07260 13.03071 -5.93331 -4.78467 -3.98483 1.79836 1.82762 -4.08683 12.41739 11.73308 -5.92994 -5.78399 21.47333 0.00110 0.09516 -2.30058 -2.43190 0.05570 0.01931 0.01868 0.01037 -0.07863 0.01843 0.00579 0.00427 -0.01543 0.01826 -0.00069 0.04512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.128855 -0.059324 0.149863 -0.061559 0.126380 -0.088300 0.000475 -0.001043 -0.001247 -0.002560 -0.004416 0.190576 0.183109 0.001589 -0.006151 0.146603 0.002903 0.001543 0.009214 -0.002508 0.001526 0.001094 0.002062 0.000807 0.001000 0.001394 0.000907 0.000939 0.000825 0.000771 0.000791 0.000639 -0.069117 0.034135 -0.077707 0.037662 -0.067567 0.045504 0.012975 -0.005009 0.002216 0.004803 0.001638 -0.105946 -0.097655 -0.006310 0.011752 -0.076190 -0.001293 -0.000400 -0.008705 0.004524 -0.000762 -0.000787 -0.000674 -0.000411 -0.000276 -0.000343 -0.000396 -0.000332 -0.000408 -0.000338 -0.000411 -0.000300 -0.059738 0.025189 -0.072156 0.023897 -0.058814 0.042796 -0.013450 0.006052 -0.000969 -0.002243 0.002778 -0.084630 -0.085454 0.004720 -0.005601 -0.070413 -0.001610 -0.001142 -0.000509 -0.002016 -0.000764 -0.000308 -0.001388 -0.000396 -0.000724 -0.001051 -0.000511 -0.000607 -0.000417 -0.000433 -0.000380 -0.000339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.074700 -0.038242 0.088016 -0.037720 0.077130 -0.047902 -0.006750 -0.001311 -0.002913 -0.001871 0.001559 0.097392 0.096067 -0.005820 0.001739 0.076933 0.001227 -0.000514 -0.001123 -0.000193 -0.000536 -0.000310 -0.001068 -0.000424 -0.000396 -0.000654 -0.000148 -0.000255 0.000008 0.000098 0.000113 -0.000068 0.090377 -0.043899 0.109930 -0.042155 0.095114 -0.062660 0.003618 -0.005463 -0.001846 0.000362 0.000489 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8307 22.1092 29.9522 33.6187 52.6349 67.2561 104.4565 106.6386 143.9156 236.4080 252.6535 257.8424 259.4808 272.4247 310.1220 311.0705 334.8630 398.2761 399.6306 419.4583 424.4250 462.0906 519.0145 545.9456 651.4078 661.0554 666.6982 700.1078 786.5924 819.9920 831.5208 837.0924 866.7400 873.9715 891.2918 939.4166 949.0295 950.0396 965.3543 971.3903 988.6155 1022.4345 1028.4090 1046.1211 1046.8378 1055.1531 1079.9721 1089.9567 1098.0294 1161.7757 1170.2592 1201.5476 1245.6904 1260.8279 1262.4848 1285.9096 1341.0018 1350.9541 1359.3807 1396.8412 1398.1746 1419.1096 1450.7385 1461.2233 1462.9178 1477.6311 1477.9639 1487.9855 1493.4230 1503.5230 1535.2196 1583.1467 1616.8800 1687.3519 3037.5901 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -915.0582476 0.777878 0. 0.750589 2.985E-9 8.681E-7 0.2606954 0.277928 -914.7803195 -914.7793753 -914.8478076 -3.2300526,6.7643232,-3.5342706,4.0046933,1.1745147,-2.5430027 C01 [X(C11H16B1I1N3)] 0.6211026 -2.4475709 0.3247268 0.0306969 0.0815537 -0.0153792 0.1290197 -1.1947817 0.1527612 -0.2258142 1.460672 0.0304248 -0.1082069 -0.1102544 0.0249284 -0.0868868 0.8187961 -0.2221144 -0.0307031 0.1520752 0.0216353 -0.1122925 0.114773 -0.0061354 0.145313 -0.966934 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-0.000000339 0.000001122 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-1.8535,-.7538,1.4334;-1.7036,-2.1235,1.4951;-1.5656,-2.8598,.3133;-1.5849,-2.1763,-.906;-1.738,-.8044,-.9202;-1.8738,-.1018,.2378;-1.4445,-3.9437,.343;-1.9594,-.1046,2.3042;-1.692,-2.6113,2.4703;-1.4802,-2.7053,-1.8538;-1.7593,-.1964,-1.8258;-2.1818,3.3672,.8948;-2.1483,3.3365,-.5874;-2.2658,4.2813,1.4997;-2.2034,4.2247,-1.2329;-2.0057,1.3752,.1992;1.4966,1.0316,-1.3157;2.6052,-.6658,-.4365;-2.0441,2.1198,-1.044;-2.0998,2.1701,1.4058;1.9998,-.9391,.9364;2.0832,-.0677,1.6013;.9393,-1.2183,.8626;2.5405,-1.7805,1.4037;2.4251,-1.8641,-1.3624;1.3654,-2.1418,-1.459;2.8283,-1.669,-2.3663;2.9668,-2.7272,-.9379;4.0718,-.2637,-.3264;4.507,-.0391,-1.3106;4.2043,.6147,.321;4.6388,-1.1017,.1148; Gaussian 16 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H16BIN3)] 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 0 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-1.8535,-.7538,1.4334;-1.7036,-2.1235,1.4951;-1.5656,-2.8598,.3133;-1.5849,-2.1763,-.906;-1.738,-.8044,-.9202;-1.8738,-.1018,.2378;-1.4445,-3.9437,.343;-1.9594,-.1046,2.3042;-1.692,-2.6113,2.4703;-1.4802,-2.7053,-1.8538;-1.7593,-.1964,-1.8258;-2.1818,3.3672,.8948;-2.1483,3.3365,-.5874;-2.2658,4.2813,1.4997;-2.2034,4.2247,-1.2329;-2.0057,1.3752,.1992;1.4966,1.0316,-1.3157;2.6052,-.6658,-.4365;-2.0441,2.1198,-1.044;-2.0998,2.1701,1.4058;1.9998,-.9391,.9364;2.0832,-.0677,1.6013;.9393,-1.2183,.8626;2.5405,-1.7805,1.4037;2.4251,-1.8641,-1.3624;1.3654,-2.1418,-1.459;2.8283,-1.669,-2.3663;2.9668,-2.7272,-.9379;4.0718,-.2637,-.3264;4.507,-.0391,-1.3106;4.2043,.6147,.321;4.6388,-1.1017,.1148; chk=21_tBuI_a.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 32 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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: "21_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 839 A 739 A 739 1146 839 67 66 1271.0838692566 32 32 32 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 -0.0251371030 0.000000 1.379300 0.000000 2.402709 1.399294 0.000000 2.751079 2.404632 1.397896 0.000000 2.356952 2.752291 2.403330 1.380534 0.000000 1.361989 2.386921 2.776252 2.386509 1.361244 0.000000 3.395865 2.169711 1.091038 2.168727 3.396653 3.867289 0.000000 1.091285 2.189947 3.421979 3.838929 3.306859 2.068196 4.341641 0.000000 2.133417 1.090375 2.174958 3.405838 3.842157 3.363726 2.522282 2.526310 0.000000 3.841038 3.406426 2.174224 1.090496 2.133503 3.362781 2.522041 4.927701 4.330262 0.000000 3.307816 3.839963 3.421527 2.190100 1.090950 2.068884 4.341096 4.135828 4.928699 2.524607 0.000000 4.168940 5.544070 6.284374 5.859132 4.570880 3.544019 7.368656 3.753575 6.201909 6.702439 4.503219 0.000000 4.571733 5.860570 6.288465 5.550645 4.174398 3.546514 7.373061 4.498721 6.703230 6.209160 3.763749 1.482949 0.000000 5.052399 6.429481 7.272821 6.924736 5.656727 4.577939 8.346480 4.469674 6.984219 7.789519 5.600435 1.099349 2.294013 0.000000 5.658296 6.927575 7.279242 6.439103 5.060201 4.581428 8.353549 5.595834 7.791328 6.995277 4.482687 2.294082 1.099329 2.733814 0.000000 2.465554 3.743231 4.259366 3.743242 2.464808 1.483353 5.350378 2.573540 4.598708 4.598043 2.575100 2.117260 2.117941 3.194425 3.195209 0.000000 4.687116 5.300713 5.212858 4.467087 3.740314 3.880436 6.012923 5.132159 6.145861 4.807882 3.516973 4.885913 4.373584 5.713456 4.888060 3.831387 0.000000 4.835752 4.941875 4.771918 4.478794 4.372225 4.564441 5.268038 5.353636 5.540733 4.781105 4.604263 6.399378 6.215808 7.207608 6.904616 5.082332 2.209782 0.000000 3.798857 4.956701 5.183395 4.322761 2.942724 2.570468 6.248938 4.020697 5.903992 4.924988 2.461044 2.309589 1.303732 3.345436 2.119351 1.449671 3.714150 5.453863 0.000000 2.934386 4.312806 5.174879 4.949850 3.793247 2.564530 6.240025 2.449774 4.915392 5.897386 4.019864 1.304130 2.309914 2.119806 3.345814 1.447965 4.651625 5.794268 2.451006 0.000000 3.889672 3.928160 4.097470 4.216096 4.175626 4.024153 4.608989 4.271085 4.333373 4.797384 4.723526 6.002581 6.148885 6.765039 7.002649 4.684369 3.034605 1.525096 5.443520 5.166659 0.000000 3.999558 4.310136 4.771572 4.918090 4.636972 4.185427 5.389855 4.103346 4.634246 5.620669 5.150306 5.521532 5.855270 6.151318 6.695683 4.557049 3.172016 2.186922 5.368194 4.748011 1.099226 0.000000 2.888190 2.864363 3.044766 3.227618 3.243073 3.090420 3.657864 3.423576 3.383558 3.929866 3.943870 5.546990 5.690525 6.397291 6.625271 3.979908 3.180889 2.183597 4.866124 4.584004 1.099115 1.782680 0.000000 4.512482 4.258929 4.383316 4.744508 4.965713 4.864495 4.656628 4.885501 4.443129 5.256612 5.605951 7.004086 7.220279 7.736671 8.094339 5.663661 4.048806 2.152424 6.497855 6.094257 1.103954 1.783759 1.781163 0.000000 5.230258 5.027807 4.441217 4.047973 4.318504 4.913912 4.712375 5.980194 5.674280 4.024943 4.528226 7.326932 6.968629 8.243914 7.649367 5.706427 3.041243 1.525023 5.995507 6.664256 2.514109 3.482393 2.752266 2.769707 0.000000 4.544724 4.259874 3.499610 3.001977 3.422035 4.187317 3.793368 5.419066 5.000739 2.927617 3.699081 6.962204 6.566398 7.949651 7.302077 5.146246 3.179367 2.182047 5.473436 6.229617 2.754429 3.765953 2.534617 3.115475 1.099679 0.000000 6.098748 5.971212 5.282416 4.676179 4.867210 5.598852 5.547151 6.868941 6.686755 4.460903 4.848394 7.816574 7.279125 8.735135 7.831911 6.262322 3.189096 2.186405 6.312198 7.297536 3.482330 4.342899 3.767881 3.782533 1.099282 1.785108 0.000000 5.723039 5.300667 4.703758 4.585080 5.082570 5.630859 4.751830 6.454167 5.773497 4.540361 5.434084 8.185848 7.940718 9.079759 8.668736 6.545886 4.053737 2.152140 6.972358 7.426137 2.765041 3.781684 3.103100 2.561438 1.103911 1.782852 1.782994 0.000000 6.200508 6.334988 6.239256 5.999356 5.864960 5.974455 6.664772 6.581792 6.822981 6.254461 6.021092 7.333574 7.191536 8.009830 7.768221 6.316471 3.047589 1.524642 6.603023 6.856574 2.518701 2.776520 3.483868 2.763831 2.519107 3.483409 2.771620 2.768324 0.000000 6.963925 7.126598 6.889772 6.468608 6.303753 6.566237 7.307522 7.408405 7.703098 6.576458 6.289361 7.823402 7.497307 8.510858 7.950805 6.833341 3.195074 2.184839 6.902790 7.477240 3.484932 3.788761 4.340684 3.777142 2.769030 3.783206 2.566897 3.120405 1.099279 0.000000 6.309357 6.616682 6.735281 6.543014 6.234193 6.120766 7.258684 6.514731 7.056390 6.932961 6.389916 6.977641 6.970559 7.529718 7.517026 6.257601 3.191276 2.184161 6.570511 6.583195 2.766396 2.569880 3.783353 3.110902 3.484799 4.338905 3.785508 3.779508 1.099252 1.783556 0.000000 6.634059 6.570866 6.451725 6.397821 6.467079 6.590093 6.718289 7.023107 6.921426 6.624873 6.746936 8.191464 8.139744 8.863970 8.775149 7.091692 4.058423 2.151636 7.508843 7.601399 2.768760 3.132150 3.776150 2.554431 2.768358 3.778041 3.123328 2.558508 1.103854 1.782746 1.782550 0.000000 C11H16BIN3(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 0 311.85327 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,20,19,6;21,25,29,18,17/E:(2,3)(4,5)(6,7)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;/rA:32nC3C3C3C3C3NHHHHHC3C3HHBICN2N2CHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;;s17;s13s16;s12s16;s18;s21;s21;s21;s18;s25;s25;s25;s18;s29;s29;s29;/rC:-2.0705,-1.8562,.8957;-1.5756,-3.1358,.7533;-.9539,-3.5095,-.4433;-.8539,-2.564,-1.4681;-1.3641,-1.2949,-1.2817;-1.9686,-.9466,-.1128;-.5553,-4.5168,-.5731;-2.5612,-1.4809,1.7953;-1.6751,-3.8371,1.5823;-.3775,-2.8069,-2.4185;-1.3234,-.4991,-2.0269;-3.3575,2.1067,1.0309;-2.9495,2.4532,-.352;-3.8336,2.8034,1.7356;-3.0808,3.4422,-.8137;-2.4815,.4324,.0759;1.2453,1.2156,-.3445;2.5172,-.3768,.5097;-2.4097,1.4377,-.9661;-3.0843,.8646,1.3195;1.6868,-1.103,1.5628;1.3631,-.4268,2.3666;.7945,-1.5703,1.1228;2.3013,-1.9021,2.0129;2.9043,-1.3176,-.6264;2.0181,-1.7776,-1.0872;3.4761,-.7993,-1.4092;3.5363,-2.1263,-.2199;3.7449,.2825,1.1284;4.3335,.8305,.379;3.4693,.9801,1.932;4.3894,-.5013,1.5627; 0.4565109 0.3105187 0.2208938 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= 824 824 824 824 824 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -915.415154713899 -915.492736226051 -0.077581512152 -915.733159470685 -0.240423244633 -915.733877881613 -0.000718410928 -915.733957993221 -0.000080111608 -915.733975192253 -0.000017199031 -915.733979368769 -0.000004176516 -915.733981700579 -0.000002331810 -915.733984175922 -0.000002475343 -915.733985532249 -0.000001356327 -915.733985820698 -0.000000288449 -915.733985886420 -0.000000065722 -915.733985901685 -0.000000015265 -915.733985906814 -0.000000005130 -915.733985907441 -0.000000000627 -915.733985907588 -0.000000000147 -915.733985907612 -0.000000000024 -915.733985908 17 0.7758 7.280012410134e+02 -4.608457453916e+03 1.693663494842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571438146 LenY= 1570733386 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. 0.7758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C N H H H H H C C H H B I C N N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 0.01188 -0.01305 0.01346 -0.01313 0.01203 -0.03237 -0.00298 -0.00247 0.00110 0.00113 -0.00253 0.00698 0.00644 -0.00411 -0.00404 0.01283 0.00001 0.00014 -0.01218 -0.01245 0.00008 0.00001 0.00001 0.00000 -0.00014 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 13.35175 -14.66789 15.12992 -14.76536 13.52133 -10.45739 -13.30102 -11.04780 4.92932 5.03946 -11.29073 7.85098 7.23673 -18.38770 -18.06844 18.40135 0.00795 0.15321 -3.93547 -4.02108 0.08477 0.03884 0.02309 0.01524 -0.16085 0.03802 0.01515 -0.00043 -0.02372 0.06436 -0.00434 0.14723 4.76424 -5.23387 5.39873 -5.26865 4.82475 -3.73146 -4.74614 -3.94213 1.75890 1.79820 -4.02881 2.80143 2.58225 -6.56119 -6.44727 6.56606 0.00284 0.05467 -1.40427 -1.43482 0.03025 0.01386 0.00824 0.00544 -0.05739 0.01357 0.00540 -0.00015 -0.00847 0.02297 -0.00155 0.05254 4.45366 -4.89268 5.04680 -4.92519 4.51023 -3.48821 -4.43674 -3.68515 1.64424 1.68098 -3.76618 2.61881 2.41391 -6.13348 -6.02698 6.13803 0.00265 0.05111 -1.31273 -1.34129 0.02828 0.01295 0.00770 0.00508 -0.05365 0.01268 0.00505 -0.00014 -0.00791 0.02147 -0.00145 0.04911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.124467 -0.057146 0.145914 -0.059268 0.122167 -0.094299 0.001026 -0.001010 -0.001365 -0.002570 -0.003975 0.202681 0.196739 0.002499 -0.005423 0.150843 0.002907 0.001463 0.018345 0.008125 0.001450 0.001074 0.001973 0.000780 0.000956 0.001353 0.000888 0.000911 0.000807 0.000764 0.000788 0.000628 -0.066732 0.032843 -0.075982 0.036019 -0.065455 0.049112 0.011782 -0.004347 0.002209 0.004579 0.001535 -0.112408 -0.105324 -0.007208 0.011343 -0.079109 -0.001257 -0.000375 -0.014025 -0.001240 -0.000703 -0.000762 -0.000612 -0.000387 -0.000247 -0.000317 -0.000381 -0.000317 -0.000405 -0.000336 -0.000410 -0.000293 -0.057735 0.024303 -0.069931 0.023249 -0.056713 0.045187 -0.012808 0.005356 -0.000843 -0.002009 0.002439 -0.090274 -0.091415 0.004709 -0.005919 -0.071734 -0.001649 -0.001088 -0.004320 -0.006885 -0.000747 -0.000312 -0.001361 -0.000392 -0.000710 -0.001036 -0.000507 -0.000594 -0.000402 -0.000428 -0.000378 -0.000335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.072200 -0.036641 0.086062 -0.036335 0.074620 -0.051928 -0.005960 -0.001231 -0.002828 -0.001859 0.001343 0.103786 0.102949 -0.005342 0.002383 0.079680 0.001132 -0.000509 0.003776 0.005523 -0.000565 -0.000344 -0.001091 -0.000426 -0.000421 -0.000657 -0.000158 -0.000261 -0.000009 0.000085 0.000094 -0.000078 0.087503 -0.042138 0.107005 -0.040765 0.091654 -0.066938 0.003800 -0.004901 -0.001836 0.000194 0.000402 0.125124 0.124985 -0.008198 0.006656 0.096343 -0.001254 0.000499 0.007724 0.011130 0.001158 0.001416 0.001521 0.000801 -0.000438 -0.000830 -0.000367 -0.000051 0.000276 0.000071 0.000430 0.000248 0.031193 -0.010666 0.038000 -0.016301 0.031087 -0.022642 0.005048 0.004140 0.002555 -0.001769 -0.007379 0.042637 0.032489 0.018299 -0.017579 0.030616 0.000130 -0.000255 0.011380 -0.006650 -0.000036 -0.000068 0.000209 -0.000092 -0.000041 -0.000081 0.000049 0.000036 -0.000015 0.000007 0.000059 0.000001 -0.1595 -0.5279 0.8342 -0.4385 0.7949 0.4193 0.8845 0.2989 0.3583 -0.0942 -0.0901 0.1843 -12.642 -12.091 24.733 -4.511 -4.314 8.825 -4.217 -4.033 8.25 1 C 13 0.8817 0.3018 0.3627 -0.1416 -0.564 0.8136 -0.4501 0.7687 0.4545 -0.087 0.039 0.048 -11.677 5.237 6.44 -4.167 1.869 2.298 -3.895 1.747 2.148 2 C 13 -0.2998 -0.2405 0.9232 -0.3674 0.9222 0.1209 0.8804 0.303 0.3648 -0.1146 -0.1053 0.2199 -15.375 -14.129 29.504 -5.486 -5.042 10.528 -5.129 -4.713 9.842 3 C 13 0.8801 0.304 0.3647 -0.4171 0.128 0.8998 -0.2269 0.944 -0.2395 -0.0887 0.0398 0.0489 -11.904 5.344 6.56 -4.248 1.907 2.341 -3.971 1.783 2.188 4 C 13 -0.4089 0.0748 0.9095 -0.25 0.9493 -0.1904 0.8777 0.3053 0.3695 -0.0954 -0.0913 0.1867 -12.796 -12.257 25.054 -4.566 -4.374 8.94 -4.268 -4.089 8.357 5 C 13 0.8873 0.2892 0.3593 -0.3507 0.929 0.1184 -0.2995 -0.2311 0.9257 -0.1383 0.0658 0.0725 -5.335 2.539 2.796 -1.904 0.906 0.998 -1.78 0.847 0.933 6 N 14 -0.3009 -0.2379 0.9235 0.8803 0.3031 0.365 -0.3667 0.9228 0.1183 -0.0153 5.0E-4 0.0148 -8.188 0.293 7.895 -2.922 0.105 2.817 -2.731 0.098 2.633 7 H 1 -0.1771 0.8972 -0.4045 0.8815 0.3274 0.3402 -0.4377 0.2963 0.8489 -0.006 -0.0034 0.0093 -3.185 -1.792 4.977 -1.137 -0.639 1.776 -1.063 -0.598 1.66 8 H 1 0.8732 0.2702 0.4056 -0.1909 -0.576 0.7948 -0.4484 0.7715 0.4514 -0.0031 -0.0023 0.0053 -1.651 -1.203 2.853 -0.589 -0.429 1.018 -0.551 -0.401 0.952 9 H 1 0.9053 0.2905 0.31 -0.3604 0.1388 0.9224 -0.225 0.9467 -0.2303 -0.0031 -0.0024 0.0055 -1.654 -1.254 2.908 -0.59 -0.448 1.038 -0.552 -0.418 0.97 10 H 1 -0.5053 0.6424 0.5762 0.8616 0.3391 0.3776 -0.0472 -0.6873 0.7248 -0.0061 -0.0033 0.0094 -3.276 -1.745 5.021 -1.169 -0.623 1.792 -1.093 -0.582 1.675 11 H 1 -0.1056 0.8899 -0.4438 -0.4202 0.3645 0.831 0.9013 0.2742 0.3354 -0.146 -0.1348 0.2808 -19.59 -18.093 37.684 -6.99 -6.456 13.447 -6.535 -6.035 12.57 12 C 13 -0.4303 0.6115 0.664 0.022 0.7425 -0.6695 0.9024 0.2734 0.3329 -0.1425 -0.1316 0.274 -19.119 -17.654 36.774 -6.822 -6.3 13.122 -6.377 -5.889 12.266 13 C 13 -0.0241 0.8054 -0.5923 0.9 0.2754 0.3379 -0.4352 0.5249 0.7314 -0.0205 -0.0022 0.0227 -10.941 -1.181 12.122 -3.904 -0.421 4.326 -3.65 -0.394 4.044 14 H 1 -0.4264 0.4655 0.7756 0.9028 0.2723 0.3329 -0.0562 0.8421 -0.5363 -0.0201 -0.0022 0.0224 -10.74 -1.2 11.94 -3.832 -0.428 4.261 -3.583 -0.4 3.983 15 H 1 -0.2837 -0.2103 0.9356 -0.334 0.9362 0.1092 0.8989 0.2815 0.3358 -0.1078 -0.104 0.2118 -18.462 -17.801 36.263 -6.588 -6.352 12.939 -6.158 -5.938 12.096 16 B 11 0.3085 -0.4839 0.819 -0.0712 0.8468 0.5271 0.9486 0.221 -0.2268 -0.0022 -0.0013 0.0035 -0.236 -0.137 0.373 -0.084 -0.049 0.133 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2024-07-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-915.7339859 S2=0.775813 S2-1=0. S2A=0.750503 RMSD=7.314e-09 Dipole=0.6121198,-2.5309483,0.3468896 Quadrupole=-3.4984733,7.240476,-3.7420027,4.2945157,1.1965648,-2.5749921 PG=C01 [X(C11H16B1I1N3)] 0 -1.8535324299 -0.7537741462 1.43339445 0 -1.703620811 -2.1235127434 1.4951376941 0 -1.5655560412 -2.859809573 0.3132630239 0 -1.5849469881 -2.1763097106 -0.9059841896 0 -1.7379655226 -0.8043557573 -0.9201786316 0 -1.873785135 -0.1017535818 0.2377889058 0 -1.4444595697 -3.9436979434 0.3430064476 0 -1.9593532393 -0.1046346067 2.3042115435 0 -1.6919590187 -2.6112589134 2.470271404 0 -1.4801676322 -2.7053430619 -1.8537850092 0 -1.75928095 -0.1963689372 -1.8257560805 0 -2.1817516538 3.3671828895 0.8948324793 0 -2.1482633086 3.3364804786 -0.587420362 0 -2.265846461 4.2813371062 1.4996625227 0 -2.2034305219 4.2246808957 -1.2328514363 0 -2.0056881788 1.375220158 0.199220134 0 1.496645198 1.0316107157 -1.3157441024 0 2.6052093775 -0.6657669471 -0.4364659829 0 -2.0441151181 2.1197772874 -1.0440431813 0 -2.0998140882 2.1701279317 1.4058126803 0 1.9998014472 -0.9390759764 0.9363777037 0 2.0831703406 -0.0677360481 1.6012935843 0 0.9393180823 -1.2183360388 0.8625994693 0 2.5404882594 -1.7805118394 1.4036660045 0 2.4250787355 -1.8640750349 -1.3623737274 0 1.365449069 -2.1418156806 -1.4590126756 0 2.8283199936 -1.6690205121 -2.3662515792 0 2.9668062226 -2.7271995314 -0.9379141885 0 4.0717620574 -0.2637079866 -0.3264408086 0 4.5069721684 -0.0390906382 -1.3105916556 0 4.2043341595 0.6147153487 0.3209785734 0 4.6388365575 -1.1017236032 0.1147519902