Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 46 47 263 (5D, 7F) def2SVP 87 87 C1[X(C8H19BN3)] C1[X(C8H19BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.9167 0 2 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:1.8708,-.2225,.4914;1.181,.6771,-1.5099;.8011,-.6139,-1.5098;1.0735,1.4163,-2.3044;.2966,-1.1751,-2.2962;1.7922,-.1948,2.125;2.6428,.6086,2.5604;1.5809,1.0436,-.219;.9416,-1.1353,-.2147;1.2136,-2.5329,-.0569;1.1581,-2.7952,1.0084;.4721,-3.1313,-.6127;2.2311,-2.8121,-.4213;2.5499,2.0837,-.0558;2.2474,2.9815,-.6211;2.6309,2.343,1.0088;3.5665,1.7806,-.4049;2.0752,-1.327,2.5668;.6541,.1398,2.5015;-2.5727,-1.1449,-.1156;-1.5369,-1.4656,.026;-3.387,-1.8742,-.0345;-2.8607,.1328,.3288;-4.174,.6541,.081;-4.3745,1.5127,.7427;-4.3144,.9968,-.9687;-4.9339,-.1178,.2837;-1.7892,1.1046,.3288;-2.0193,1.9135,1.041;-.8415,.6382,.6332;-1.6355,1.5522,-.6743; /usr/local/CompChem/Gaussian/g16/g16 Output=60_p_TMA_neutro.log chk=60_p_TMA_neutro.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 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 1 2 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 (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 1 1 1 2 2 2 3 3 6 6 6 8 8 9 9 10 10 10 14 14 14 19 20 20 20 23 23 24 24 24 28 28 28 6 8 9 3 4 8 5 9 7 18 19 14 30 10 21 11 12 13 15 16 17 30 21 22 23 24 28 25 26 27 29 30 31 1.6357 1.4804 1.4816 1.3456 1.0905 1.4003 1.0899 1.4031 1.2484 1.2479 1.2446 1.4309 2.5998 1.4326 2.5119 1.0986 1.1031 1.1163 1.1032 1.0987 1.1168 2.4445 1.0935 1.096 1.3832 1.4345 1.4465 1.1025 1.1131 1.1019 1.102 1.0993 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 1 2 2 14 1 1 1 3 3 10 9 9 9 11 11 12 8 8 8 15 15 16 6 21 21 22 9 20 20 24 23 23 23 25 25 26 23 23 23 29 29 30 8 8 19 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 19 20 20 20 21 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 8 9 9 4 8 8 5 9 9 7 18 19 18 19 19 2 14 30 14 30 30 3 10 21 10 21 21 11 12 13 12 13 13 15 16 17 16 17 17 30 22 23 23 20 24 28 28 25 26 27 26 27 27 29 30 31 30 31 31 19 28 28 117.0851 117.1447 100.1023 128.5022 109.369 121.4891 128.6516 109.1677 121.3947 109.0559 109.106 110.5256 107.8081 110.1561 110.1325 105.9263 115.7452 83.7873 119.2618 89.7283 134.9916 105.8849 115.432 130.8561 118.8951 92.2088 92.7823 109.2787 110.2507 112.4069 108.9685 107.6307 108.2163 110.3306 109.3827 112.5526 108.9464 108.0806 107.4465 112.5245 119.9361 115.2426 115.8648 152.0886 118.0811 117.805 115.7244 110.2324 112.9699 110.1868 107.6542 108.0398 107.5872 109.7824 110.7039 111.9501 108.2078 108.4949 107.5888 73.2756 130.2701 145.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 8 8 3 3 3 4 4 4 2 2 2 5 5 5 1 7 18 1 1 1 2 2 2 30 30 30 1 1 2 2 14 14 1 1 1 3 3 3 21 21 21 1 3 10 6 6 22 23 21 21 22 22 20 20 20 28 28 28 20 20 20 24 24 24 23 23 29 29 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 10 10 10 10 10 10 10 10 10 21 21 21 30 30 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 7 18 19 7 18 19 2 14 30 2 14 30 3 10 21 3 10 21 5 9 5 9 1 14 30 1 14 30 1 10 21 1 10 21 30 30 30 15 16 17 15 16 17 15 16 17 19 28 19 28 19 28 11 12 13 11 12 13 11 12 13 20 20 20 8 28 9 9 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 8 19 8 19 8 19 -61.758 -179.2792 59.4798 179.3214 61.8003 -59.4407 -156.7247 68.6925 -68.7891 -29.0179 -163.6007 58.9177 156.6528 -69.5888 49.2492 28.9855 162.7438 -78.4182 -1.0445 -170.8436 169.7596 -0.0394 19.2976 151.9589 -64.1626 -169.1359 -36.4746 107.4039 -19.2143 -151.0532 114.5438 170.1104 38.2716 -56.1315 -1.5945 118.9889 -122.2249 179.931 -60.24 59.1171 51.6588 171.4878 -69.1551 -71.8764 47.9526 167.3097 43.3765 -165.5446 149.4304 -59.4907 -77.221 73.8579 60.0846 179.8264 -59.3412 -172.4258 -52.684 68.1484 -78.3604 41.3814 162.2138 73.1012 -40.196 -159.2748 -25.4084 -164.5672 162.3551 -51.7446 175.3087 28.4289 -37.3696 175.7506 162.0264 -77.4915 42.8728 -50.4179 70.0642 -169.5716 -157.9173 -38.5161 81.5243 54.4341 173.8353 -66.1243 142.5266 -92.6417 -97.1285 27.7031 19.9101 144.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 275 A 263 A 433 275 724.7661319681 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 96 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00017 0.00059 0.00124 0.00141 0.00285 0.00332 0.00447 0.00594 0.00816 0.00838 0.00914 0.01215 0.01501 0.01773 0.01926 0.02265 0.02387 0.02677 0.03179 0.03846 0.04058 0.04491 0.05634 0.06141 0.06314 0.06408 0.06521 0.06545 0.07326 0.07466 0.07723 0.08311 0.08642 0.09545 0.10217 0.10617 0.11014 0.13249 0.13867 0.14458 0.15701 0.15844 0.15967 0.16022 0.16081 0.16173 0.16183 0.16228 0.16368 0.16485 0.16729 0.17679 0.18291 0.20244 0.21034 0.21305 0.21549 0.22212 0.22783 0.23754 0.31888 0.31959 0.32376 0.32679 0.33140 0.33372 0.33375 0.33435 0.33457 0.33494 0.33849 0.33943 0.34132 0.34626 0.34808 0.34917 0.37192 0.38200 0.38897 0.40277 0.41154 0.42697 0.46049 0.47277 0.50199 0.58160 -1.80688626e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.01870 2.55383 2.55423 2.56385 2.05178 2.61440 2.05119 2.60466 2.31639 2.32910 2.33865 2.74244 8.29824 2.73740 6.99509 2.07384 2.07141 2.07636 2.07286 2.07354 2.07272 6.12359 2.06657 2.06688 2.60955 2.72058 2.72665 2.08087 2.09523 2.07765 2.08177 2.07517 2.09098 2.25329 2.19366 1.83574 2.28390 1.86198 2.13730 2.28984 1.86006 2.13261 1.92599 1.87807 1.85231 1.95666 1.94364 1.90308 1.93065 2.16943 0.95373 2.18304 1.53943 2.12498 1.93634 2.15273 2.22660 2.19411 1.54419 1.03913 1.90314 1.89732 1.92530 1.91579 1.89003 1.93211 1.89669 1.92561 1.92422 1.91290 1.91311 1.89134 2.21202 2.05403 2.02291 2.02388 1.33694 2.07539 2.08703 2.01562 1.92081 1.95905 1.92121 1.88395 1.88639 1.89052 1.92352 1.92324 1.96410 1.88778 1.88228 1.88062 0.86930 1.03213 1.82394 -0.08052 -2.22038 2.02745 3.09996 0.96009 -1.07526 -3.10613 0.02400 -1.84845 0.00273 3.13287 1.26042 3.10648 -0.03414 1.27417 -0.00385 3.13872 -1.83616 -0.03952 -3.14142 3.10020 -0.00171 -0.00064 -3.13067 -0.88943 3.13927 0.00924 2.25048 0.00354 -3.13906 2.27271 -3.10277 0.03782 -0.83359 -0.05182 2.04471 -2.07029 3.11991 -1.06561 1.02283 -0.03478 2.06288 -2.13187 -2.00572 0.09194 2.18037 0.61255 -3.00936 2.65486 -0.96704 -1.34098 1.32029 0.78323 2.87141 -1.29024 -2.35724 -0.26906 1.85248 -1.26541 0.82277 2.94431 1.71658 -0.29948 -2.63607 -0.24842 -0.67053 2.33335 -1.44439 -3.06558 0.57372 -0.54900 3.09030 2.74626 -1.43833 0.66885 -0.87327 1.22532 -2.95068 -2.60946 -0.52738 1.57202 1.01346 3.09554 -1.08825 1.94964 2.32281 -2.22985 -1.85667 -0.19934 0.17384 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00035 -0.00036 -0.00033 -0.00032 -0.00033 -0.00033 -0.00032 -0.00033 -0.00001 0.00015 -0.00002 0.00014 -0.00001 0.00014 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00004 0.00005 0.00004 0.00011 0.00005 0.00004 0.00002 0.00020 -0.00007 -0.00001 -0.00002 -0.00009 0.00005 -0.00002 -0.00013 -0.00012 -0.00013 -0.00006 -0.00005 -0.00006 -0.00012 -0.00013 -0.00011 -0.00018 -0.00019 -0.00017 0.00001 -0.00015 0.00000 -0.00016 -0.00001 -0.00017 3.01870 2.55384 2.55425 2.56385 2.05178 2.61439 2.05119 2.60465 2.31640 2.32908 2.33865 2.74242 8.29898 2.73740 6.99518 2.07384 2.07141 2.07636 2.07286 2.07354 2.07272 6.12413 2.06656 2.06688 2.60954 2.72058 2.72664 2.08087 2.09524 2.07765 2.08177 2.07518 2.09098 2.25330 2.19366 1.83573 2.28390 1.86199 2.13730 2.28985 1.86005 2.13260 1.92596 1.87811 1.85234 1.95666 1.94359 1.90310 1.93065 2.16943 0.95375 2.18305 1.53943 2.12498 1.93634 2.15272 2.22661 2.19412 1.54424 1.03906 1.90314 1.89732 1.92530 1.91580 1.89003 1.93210 1.89669 1.92562 1.92422 1.91289 1.91311 1.89133 2.21208 2.05406 2.02291 2.02388 1.33692 2.07540 2.08705 2.01562 1.92081 1.95905 1.92121 1.88395 1.88639 1.89051 1.92350 1.92327 1.96411 1.88777 1.88228 1.88061 0.86921 1.03200 1.82378 -0.08046 -2.22033 2.02744 3.10005 0.96018 -1.07523 -3.10611 0.02405 -1.84841 0.00273 3.13289 1.26043 3.10645 -0.03415 1.27407 -0.00385 3.13874 -1.83624 -0.03951 -3.14140 3.10019 -0.00171 -0.00064 -3.13069 -0.88945 3.13926 0.00920 2.25045 0.00354 -3.13908 2.27275 -3.10277 0.03781 -0.83355 -0.05184 2.04464 -2.07039 3.11956 -1.06596 1.02247 -0.03511 2.06256 -2.13220 -2.00605 0.09162 2.18004 0.61254 -3.00921 2.65485 -0.96691 -1.34100 1.32043 0.78326 2.87144 -1.29022 -2.35720 -0.26901 1.85252 -1.26537 0.82282 2.94434 1.71669 -0.29943 -2.63602 -0.24840 -0.67032 2.33328 -1.44439 -3.06560 0.57362 -0.54895 3.09027 2.74614 -1.43846 0.66873 -0.87333 1.22527 -2.95073 -2.60958 -0.52750 1.57191 1.01327 3.09535 -1.08842 1.94965 2.32267 -2.22985 -1.85683 -0.19936 0.17366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000846 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.644861e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 6 6 6 8 8 9 9 10 10 10 14 14 14 19 20 20 20 23 23 24 24 24 28 28 28 6 8 9 3 4 8 5 9 7 18 19 14 30 10 21 11 12 13 15 16 17 30 21 22 23 24 28 25 26 27 29 30 31 1.5974 1.3514 1.3516 1.3567 1.0858 1.3835 1.0854 1.3783 1.2258 1.2325 1.2376 1.4512 4.3912 1.4486 3.7016 1.0974 1.0961 1.0988 1.0969 1.0973 1.0968 3.2405 1.0936 1.0937 1.3809 1.4397 1.4429 1.1011 1.1088 1.0994 1.1016 1.0981 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 1 2 2 14 1 1 1 3 3 10 9 9 9 11 11 12 8 8 8 15 15 16 6 21 21 22 9 20 20 24 23 23 23 25 25 26 23 23 23 29 29 30 8 8 19 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 19 20 20 20 21 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 8 9 9 4 8 8 5 9 9 7 18 19 18 19 19 2 14 30 14 30 30 3 10 21 10 21 21 11 12 13 12 13 13 15 16 17 16 17 17 30 22 23 23 20 24 28 28 25 26 27 26 27 27 29 30 31 30 31 31 19 28 28 129.1041 125.6875 105.18 130.858 106.6836 122.4584 131.1983 106.5735 122.1898 110.3513 107.6053 106.1297 112.1083 111.3625 109.0384 110.6182 124.299 54.6446 125.0792 88.203 121.7521 110.9442 123.3425 127.5746 125.7132 88.4753 59.5376 109.042 108.7082 110.3116 109.7664 108.2908 110.702 108.6722 110.3292 110.2497 109.6009 109.6131 108.3658 126.7395 117.6871 115.9041 115.9596 76.6012 118.9113 119.5782 115.4864 110.0542 112.2452 110.0774 107.9426 108.0822 108.3185 110.2095 110.1938 112.5347 108.162 107.847 107.7514 49.807 59.1367 104.5038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 8 8 3 3 3 4 4 4 2 2 2 5 5 5 1 7 18 1 1 1 2 2 2 30 30 30 1 1 2 2 14 14 1 1 1 3 3 3 21 21 21 1 3 10 6 6 22 23 21 21 22 22 20 20 20 28 28 28 20 20 20 24 24 24 23 23 29 29 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 10 10 10 10 10 10 10 10 10 21 21 21 30 30 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 7 18 19 7 18 19 2 14 30 2 14 30 3 10 21 3 10 21 5 9 5 9 1 14 30 1 14 30 1 10 21 1 10 21 30 30 30 15 16 17 15 16 17 15 16 17 19 28 19 28 19 28 11 12 13 11 12 13 11 12 13 20 20 20 8 28 9 9 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 8 19 8 19 8 -4.6136 -127.2187 116.1644 177.6145 55.0094 -61.6076 -177.9684 1.3751 -105.9082 0.1567 179.5002 72.2168 177.988 -1.9561 73.0046 -0.2207 179.8353 -105.204 -2.2641 -179.99 177.6281 -0.0977 -0.0366 -179.3739 -50.9603 179.8668 0.5295 128.9431 0.2027 -179.8549 130.2169 -177.7755 2.1669 -47.7613 -2.9692 117.1534 -118.6189 178.7579 -61.0548 58.6036 -1.9929 118.1944 -122.1472 -114.9195 5.2679 124.9262 35.0966 -172.4235 152.1125 -55.4076 -76.8327 75.6471 44.8759 164.5194 -73.9254 -135.0597 -15.4162 106.139 -72.5024 47.1411 168.6963 98.3528 -17.1591 -151.0354 -14.2333 -38.4184 133.6911 -82.7572 -175.6446 32.8715 -31.4552 177.0609 157.3492 -82.4105 38.3226 -50.0347 70.2056 -169.0613 -149.5112 -30.2164 90.0699 58.0669 177.3617 -62.352 111.7061 133.0875 -127.7608 -106.3794 -11.4214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0225738232 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 0 148.9167 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3.975368 5.336944 3.353317 6.531967 7.483763 5.698083 4.390450 4.292211 4.503536 3.471897 5.243950 6.951014 7.181740 7.077217 7.787491 7.007899 6.144575 1.093747 1.871822 0.000000 4.359529 4.049261 3.536241 4.517121 3.494101 5.316398 6.070098 4.499885 3.753076 4.070106 3.997874 3.748150 5.162800 5.520966 5.806494 5.402623 6.449978 6.094246 4.824666 1.380915 2.102927 2.103687 0.000000 4.912440 3.943335 3.762238 4.054697 3.656154 6.082126 6.672698 4.646800 4.401220 5.041461 5.162032 4.714436 6.089020 5.504378 5.513026 5.452584 6.530730 6.942284 5.783888 2.429374 3.399195 2.640552 1.439671 0.000000 5.430572 4.548623 4.601457 4.568317 4.646845 6.466254 6.907518 5.073342 5.147366 5.855202 5.843829 5.641300 6.916687 5.688762 5.646150 5.458939 6.759577 7.445840 6.095728 3.318681 4.162058 3.587499 2.091029 1.101148 0.000000 4.369011 3.018036 3.058343 2.987051 3.045270 5.702655 6.221363 3.876533 3.923796 4.818412 5.111903 4.594438 5.786165 4.713284 4.607264 4.820045 5.735702 6.553226 5.629621 2.927889 3.912424 3.168835 2.123808 1.108750 1.787201 0.000000 5.788920 4.655592 4.334513 4.670469 3.959799 7.019722 7.677356 5.534094 5.102702 5.609513 5.815639 5.088796 6.629673 6.457121 6.394901 6.487514 7.468900 7.795588 6.728381 2.596678 3.634962 2.332475 2.090018 1.099445 1.781246 1.790077 0.000000 3.666158 3.955154 3.658111 4.577372 4.010726 4.309665 4.957341 3.942260 3.459564 3.853154 3.501661 3.912114 4.919951 4.787230 5.258532 4.456782 5.667651 5.224297 3.672726 2.440466 2.660499 3.408989 1.442882 2.437674 2.641992 2.827733 3.368607 0.000000 4.439797 4.665692 4.594429 5.146510 4.984313 4.933237 5.381636 4.560088 4.445391 4.910954 4.478766 5.010318 5.957055 5.136318 5.536308 4.609728 6.062963 5.957889 4.226826 3.305486 3.547960 4.152923 2.096114 2.702647 2.435739 3.220753 3.645604 1.101625 0.000000 3.773784 4.562453 4.054820 5.338680 4.392834 4.102425 4.886139 4.391239 3.517475 3.519189 2.906107 3.621880 4.543800 5.300594 5.933946 4.951465 6.046116 4.878626 3.240467 2.575523 2.317193 3.632475 2.093255 3.374558 3.648189 3.810547 4.170674 1.098133 1.781469 0.000000 2.700339 3.040681 2.967867 3.722489 3.575574 3.474883 4.038991 2.863486 2.740544 3.474898 3.261589 3.762259 4.466787 3.688511 4.204255 3.416409 4.565174 4.471663 3.080479 2.997508 3.285029 3.959558 2.128376 2.771834 3.031674 2.715594 3.801014 1.106499 1.784678 1.780777 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:-1.6713,.4145,.1699;-.8905,-1.112,-1.2852;-.2453,.0557,-1.5321;-.8044,-2.085,-1.7592;.5387,.3034,-2.2406;-2.4371,1.149,1.364;-3.2545,.3922,1.8755;-1.7614,-.8708,-.2377;-.74,.9759,-.6329;-.3364,2.3637,-.5349;-.1851,2.6188,.5216;.6014,2.4969,-1.0865;-1.121,3.0184,-.9388;-2.6427,-1.8578,.3584;-2.5258,-2.8051,-.1823;-2.3909,-2.0043,1.4163;-3.6854,-1.5237,.2944;-2.9678,2.1602,.9004;-1.5656,1.4862,2.1754;2.8496,.894,-.2726;2.7492,1.8591,.2318;3.6284,.7973,-1.0345;2.6281,-.2218,.5103;2.8356,-1.5263,-.0625;3.0191,-2.2637,.7344;1.9612,-1.8701,-.6512;3.7138,-1.5128,-.7238;1.6632,-.1602,1.5812;1.9588,-.8364,2.3992;1.608,.86,1.9836;.6466,-.449,1.2532; 1.2096177 0.6126628 0.5365021 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. 1 0.7537 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 C C C H H B H N N C H H H C H H H H H C H H N C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 0.00299 0.00063 0.00092 -0.00001 0.00016 0.00024 0.00001 -0.00135 -0.00208 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00012 0.18810 -0.00672 -0.00547 0.08589 0.00232 0.00030 0.00572 0.00181 -0.00473 0.00099 0.00104 0.00532 3.35597 0.70323 1.03149 -0.04018 0.69370 0.34532 0.06267 -0.43574 -0.67143 0.05051 0.09696 -0.05291 -0.09766 0.03134 -0.04954 -0.03913 -0.24072 0.05033 0.55620 211.45753 -30.05417 -24.46906 27.75214 2.60755 1.33425 25.55971 8.08253 -5.32220 4.43480 4.66892 23.76679 1.19749 0.25093 0.36806 -0.01434 0.24753 0.12322 0.02236 -0.15548 -0.23958 0.01802 0.03460 -0.01888 -0.03485 0.01118 -0.01768 -0.01396 -0.08590 0.01796 0.19847 75.45331 -10.72408 -8.73117 9.90265 0.93044 0.47609 9.12034 2.88405 -1.89909 1.58245 1.66599 8.48058 1.11943 0.23457 0.34407 -0.01340 0.23139 0.11519 0.02090 -0.14535 -0.22396 0.01685 0.03234 -0.01765 -0.03258 0.01046 -0.01653 -0.01305 -0.08030 0.01679 0.18553 70.53464 -10.02499 -8.16200 9.25712 0.86978 0.44506 8.52580 2.69604 -1.77530 1.47929 1.55738 7.92775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.007168 0.005046 0.003352 0.001038 0.003503 0.001381 0.000746 -0.000441 0.001879 0.002743 0.001975 0.002363 0.001474 0.000752 0.000555 0.000639 0.000698 0.001013 0.001414 -0.407830 0.047456 0.010453 -0.333142 0.017585 0.002303 0.002566 0.012325 0.004210 -0.003863 0.006303 -0.001793 -0.004672 -0.002187 -0.002044 -0.000498 -0.002904 -0.001186 -0.000548 0.000495 -0.000512 -0.001108 -0.000744 -0.000206 -0.000529 -0.000117 0.000029 -0.000106 -0.000221 -0.000828 -0.001444 -0.396411 -0.044842 -0.006198 -0.330728 -0.002635 0.002332 0.001526 -0.006178 0.007183 0.007400 -0.001219 0.007196 -0.002496 -0.002859 -0.001308 -0.000540 -0.000600 -0.000195 -0.000198 -0.000054 -0.001367 -0.001635 -0.001232 -0.002157 -0.000945 -0.000635 -0.000584 -0.000534 -0.000477 -0.000185 0.000030 0.804242 -0.002614 -0.004255 0.663870 -0.014950 -0.004635 -0.004092 -0.006147 -0.011394 -0.003536 -0.005084 -0.005403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.001768 0.000256 0.001494 0.001252 -0.000306 0.000313 0.000366 0.003539 0.000383 -0.001762 -0.001675 -0.003300 -0.000933 0.000712 0.000820 0.000695 0.000522 -0.000207 0.000742 0.001706 -0.030023 0.054897 0.006594 -0.013488 -0.008973 -0.008123 -0.003648 0.012488 0.006065 0.008412 0.006922 0.004291 0.001324 0.000097 0.001255 0.003905 -0.001191 -0.000719 -0.002457 -0.002838 -0.000147 -0.001026 0.000456 0.000077 -0.000044 0.000081 -0.000251 0.000039 -0.001056 -0.002184 0.006147 -0.008797 0.001019 0.087420 0.001319 0.002510 -0.004542 0.001979 -0.001880 -0.002182 -0.003604 0.002192 -0.001291 0.000497 0.000296 0.000844 -0.000400 -0.000189 -0.000241 0.001154 0.000459 0.000037 0.000497 -0.000290 -0.000073 -0.000031 0.000055 -0.000153 0.000044 0.000177 -0.000625 0.153440 0.010605 0.009213 0.073118 -0.004494 -0.002125 0.003146 -0.001018 -0.006316 -0.004529 -0.003029 0.002679 -0.0339 0.8857 0.463 -0.3866 -0.4388 0.8111 0.9216 -0.1515 0.3573 -0.0053 -0.0038 0.0091 -0.708 -0.516 1.224 -0.253 -0.184 0.437 -0.236 -0.172 0.408 1 C 13 -0.1333 -0.3885 0.9118 -0.1041 0.9204 0.3769 0.9856 0.0447 0.1631 -0.0033 -0.002 0.0053 -0.438 -0.27 0.708 -0.156 -0.096 0.253 -0.146 -0.09 0.236 2 C 13 -0.2385 0.9465 -0.2175 -0.0861 0.2025 0.9755 0.9673 0.2514 0.0332 -0.0025 -0.0013 0.0037 -0.334 -0.168 0.502 -0.119 -0.06 0.179 -0.111 -0.056 0.168 3 C 13 -0.0446 -0.6632 0.7471 0.632 -0.5979 -0.493 0.7737 0.4502 0.4458 -0.0014 -0.0011 0.0025 -0.728 -0.6 1.328 -0.26 -0.214 0.474 -0.243 -0.2 0.443 4 H 1 -0.3505 0.6759 0.6483 0.3842 0.7351 -0.5586 0.8541 -0.0533 0.5174 -0.0031 -0.0028 0.0059 -1.669 -1.472 3.142 -0.596 -0.525 1.121 -0.557 -0.491 1.048 5 H 1 -0.076 0.9927 0.0941 0.478 -0.0466 0.8771 0.875 0.1117 -0.471 -0.0012 -8.0E-4 0.0021 -0.21 -0.143 0.353 -0.075 -0.051 0.126 -0.07 -0.048 0.118 6 B 11 0.0035 0.8885 0.4588 0.5227 -0.3928 0.7567 0.8525 0.2372 -0.4658 -7.0E-4 -6.0E-4 0.0012 -0.358 -0.304 0.662 -0.128 -0.108 0.236 -0.119 -0.101 0.221 7 H 1 0.6887 -0.5481 0.4747 -0.1805 0.5044 0.8444 0.7023 0.6672 -0.2485 -0.005 0.0012 0.0038 -0.191 0.045 0.146 -0.068 0.016 0.052 -0.064 0.015 0.049 8 N 14 0.4924 -0.2186 0.8425 0.0879 0.9755 0.2017 0.8659 0.0253 -0.4996 -0.0031 -4.0E-4 0.0035 -0.121 -0.015 0.136 -0.043 -0.005 0.049 -0.04 -0.005 0.045 9 N 14 0.3627 0.9238 0.1228 -0.017 -0.1252 0.992 0.9318 -0.3619 -0.0297 -0.0018 -0.0016 0.0034 -0.241 -0.22 0.461 -0.086 -0.078 0.164 -0.08 -0.073 0.154 10 C 13 0.2507 0.8312 -0.4962 0.4192 0.3688 0.8296 0.8726 -0.416 -0.256 -0.0015 -0.0015 0.0031 -0.825 -0.816 1.641 -0.294 -0.291 0.585 -0.275 -0.272 0.547 11 H 1 0.5674 0.8207 -0.0672 -0.0271 0.1001 0.9946 0.823 -0.5625 0.079 -0.0025 -0.0022 0.0047 -1.315 -1.173 2.488 -0.469 -0.419 0.888 -0.439 -0.391 0.83 12 H 1 0.1447 0.4515 0.8805 0.3386 0.8135 -0.4728 0.9298 -0.3665 0.0352 -0.001 -9.0E-4 0.0018 -0.518 -0.467 0.984 -0.185 -0.167 0.351 -0.173 -0.156 0.328 13 H 1 0.0044 0.0532 0.9986 -0.4901 0.8705 -0.0442 0.8716 0.4893 -0.0299 -6.0E-4 -5.0E-4 0.0012 -0.085 -0.069 0.155 -0.031 -0.025 0.055 -0.029 -0.023 0.052 14 C 13 -0.1386 0.0962 0.9857 -0.5746 0.8028 -0.1591 0.8066 0.5884 0.056 -6.0E-4 -6.0E-4 0.0012 -0.315 -0.304 0.618 -0.112 -0.108 0.221 -0.105 -0.101 0.206 15 H 1 0.1358 0.1162 0.9839 -0.5182 0.8548 -0.0294 0.8444 0.5058 -0.1763 -6.0E-4 -5.0E-4 0.0011 -0.313 -0.278 0.591 -0.112 -0.099 0.211 -0.104 -0.093 0.197 16 H 1 0.1944 -0.5065 0.8401 -0.3655 0.7573 0.5412 0.9103 0.4123 0.0379 -5.0E-4 -4.0E-4 9.0E-4 -0.264 -0.235 0.499 -0.094 -0.084 0.178 -0.088 -0.079 0.167 17 H 1 -0.1699 0.8636 -0.4747 0.4848 0.4927 0.7227 0.858 -0.1073 -0.5024 -9.0E-4 -8.0E-4 0.0017 -0.472 -0.412 0.884 -0.168 -0.147 0.315 -0.157 -0.138 0.295 18 H 1 0.1508 0.851 0.503 0.5966 -0.484 0.6402 0.7883 0.2036 -0.5807 -0.0017 -0.0015 0.0032 -0.898 -0.817 1.715 -0.32 -0.292 0.612 -0.299 -0.273 0.572 19 H 1 -0.1156 0.9856 -0.1234 0.9933 0.1141 -0.0195 0.0051 0.1248 0.9922 -0.4158 -0.4078 0.8236 -55.799 -54.717 110.516 -19.91 -19.524 39.435 -18.612 -18.252 36.864 20 C 13 0.2666 0.9523 -0.1483 0.22 0.0897 0.9714 0.9384 -0.2916 -0.1856 -0.0549 -0.0036 0.0585 -29.291 -1.935 31.226 -10.452 -0.69 11.142 -9.771 -0.645 10.416 21 H 1 -0.6409 0.7571 -0.1266 -0.1645 0.0256 0.986 0.7498 0.6527 0.1082 -0.0542 -0.0042 0.0584 -28.921 -2.234 31.154 -10.32 -0.797 11.117 -9.647 -0.745 10.392 22 H 1 0.9953 -0.0488 -0.0831 0.0425 0.9962 -0.0766 0.0865 0.0727 0.9936 -0.3408 -0.3361 0.6768 -13.142 -12.961 26.104 -4.69 -4.625 9.314 -4.384 -4.323 8.707 23 N 14 0.1247 0.4064 0.9052 0.4432 0.7934 -0.4173 0.8877 -0.4532 0.0811 -0.0168 -0.0078 0.0246 -2.253 -1.047 3.3 -0.804 -0.374 1.178 -0.751 -0.349 1.101 24 C 13 0.7189 0.6705 -0.1834 -0.0032 0.2669 0.9637 0.6951 -0.6922 0.194 -0.0067 -0.0052 0.0119 -3.578 -2.792 6.37 -1.277 -0.996 2.273 -1.194 -0.931 2.125 25 H 1 0.6572 0.4001 0.6388 -0.2785 -0.6587 0.699 0.7004 -0.6373 -0.3214 -0.0068 -0.0052 0.012 -3.625 -2.8 6.425 -1.294 -0.999 2.293 -1.209 -0.934 2.143 26 H 1 0.0963 0.8223 0.5608 -0.196 -0.5367 0.8207 0.9759 -0.189 0.1095 -0.0073 -0.006 0.0133 -3.895 -3.177 7.072 -1.39 -1.134 2.523 -1.299 -1.06 2.359 27 H 1 -0.1671 0.3763 0.9113 0.7531 -0.5478 0.3644 0.6363 0.7472 -0.1919 -0.0137 -0.0058 0.0194 -1.833 -0.776 2.609 -0.654 -0.277 0.931 -0.611 -0.259 0.87 28 C 13 0.9239 -0.3608 0.1275 0.0022 0.3381 0.9411 0.3826 0.8692 -0.3131 -0.0065 -0.0052 0.0117 -3.485 -2.758 6.243 -1.244 -0.984 2.228 -1.163 -0.92 2.082 29 H 1 -0.324 0.7579 0.5662 0.4918 -0.3764 0.7852 0.8082 0.5328 -0.2508 -0.0071 -0.0059 0.013 -3.776 -3.142 6.918 -1.347 -1.121 2.469 -1.26 -1.048 2.308 30 H 1 5.56841589e-02 -4.39402231e-01 -2.54178339e+00 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 6 6 6 1 1 5 1 7 7 6 1 1 1 6 1 1 1 1 1 6 1 1 7 6 1 1 1 6 1 1 1 -0.145085452 0.042539915 -0.009533423 -0.015730760 0.015673683 0.007176211 -0.021987850 -0.004786567 0.009404400 0.001946632 -0.001313902 0.000960292 0.002238326 -0.000157052 0.000744006 0.034173757 -0.009955764 0.016563191 -0.005160836 -0.003427267 -0.002591812 0.057185301 -0.093451101 -0.011690499 0.099457737 0.048395497 -0.013710023 -0.000195948 -0.029576716 0.005690906 -0.000957178 0.000631365 -0.001170038 0.000527528 0.002686409 0.001893013 -0.009710351 0.003887313 0.001651230 0.016411886 0.025397799 0.005779131 -0.000958116 -0.002629636 0.001921419 -0.001168137 -0.000121965 -0.001238863 -0.010599779 0.001739172 0.001526990 -0.002522655 0.005657683 -0.002609871 0.003433003 -0.001100749 -0.012181409 -0.000476758 0.001897520 0.000206752 -0.002797715 -0.001603807 0.001577084 0.002254440 0.000137470 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0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -504.803899382496 -504.803900195982 -0.000000813487 -504.803900248330 -0.000000052347 -504.803900249842 -0.000000001512 -504.803900250420 -0.000000000578 -504.803900250485 -0.000000000065 -504.803900250499 -0.000000000014 -504.803900250 7 0.7538 4.988518669985e+02 -2.656264249858e+03 9.077152664561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572705568 LenY= 1572629502 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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0.61350 0.61828 0.64571 0.66683 0.67820 0.68167 0.69373 0.69699 0.70730 0.71972 0.72743 0.72868 0.73314 0.74013 0.74297 0.74962 0.75443 0.75495 0.76142 0.77099 0.77451 0.78024 0.79270 0.79998 0.81139 0.81362 0.81552 0.82272 0.84564 0.85022 0.85174 0.86445 0.89118 0.90940 0.93168 0.94548 0.96607 0.98623 1.00348 1.01944 1.04805 1.06747 1.09589 1.12703 1.14819 1.17603 1.20426 1.22297 1.24009 1.25066 1.25703 1.25816 1.30163 1.31048 1.32980 1.33509 1.36655 1.38302 1.41214 1.43407 1.51875 1.55460 1.55789 1.57696 1.57852 1.59257 1.60228 1.60786 1.61950 1.62623 1.63503 1.64314 1.64866 1.65729 1.68523 1.69076 1.70603 1.71282 1.73893 1.77177 1.78644 1.80744 1.81300 1.82655 1.85132 1.86108 1.87113 1.87667 1.88179 1.88730 1.89336 1.89703 1.90294 1.91723 1.92771 1.93408 1.94209 1.95558 1.97457 1.99914 2.02484 2.03252 2.07068 2.07202 2.08582 2.09305 2.10274 2.11039 2.11858 2.13749 2.15854 2.18598 2.19464 2.21483 2.24598 2.25717 2.27139 2.28154 2.29587 2.33972 2.35388 2.37232 2.38218 2.38783 2.40712 2.41948 2.42790 2.45558 2.47902 2.49598 2.50723 2.51776 2.53458 2.55382 2.60879 2.64038 2.65683 2.66353 2.70175 2.71181 2.72429 2.73723 2.74979 2.78145 2.78797 2.81171 2.83725 2.84359 2.87761 2.89159 2.89811 2.94314 2.95585 2.96760 2.98320 3.00453 3.01846 3.02417 3.04521 3.05292 3.10381 3.14064 3.14323 3.22987 3.29837 3.34792 3.44216 3.45425 3.59543 2-A. 1.29350190e+00 -1.56092162e+00 -1.52270128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2878 -3.9675 -3.8703 6.4443 -87.8117 -70.3425 -80.8050 9.8688 8.0359 -4.9569 -8.1586 9.3106 -1.1520 9.8688 8.0359 -4.9569 43.7569 -19.1555 -24.2058 10.2423 -46.6215 -31.4765 28.3749 -14.5653 -14.1867 12.9512 -2151.7833 -839.9917 -580.6038 97.8316 67.1342 64.0053 -27.7120 61.0489 -33.3387 -485.3833 -475.7387 -237.9379 -41.7978 36.1479 28.4380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -504.8039003 0.753787 0. 0.750009 9.343E-9 2.88E-6 -7.1528391,9.6181627,-2.4653237,1.6350002,-8.1328511,-1.4635275 C01[X(C8H19B1N3)] -1.4253173 0.6402158 -1.9967065 0.000007280 -0.000001251 -0.000000722 0.000001332 0.000001930 -0.000001440 -0.000001962 -0.000002089 -0.000001451 -0.000001511 -0.000001248 -0.000000761 0.000000067 -0.000002106 0.000000546 -0.000003891 -0.000005988 -0.000009721 0.000000395 0.000004342 -0.000000939 -0.000004311 0.000007870 -0.000000517 -0.000002210 -0.000002954 0.000000356 -0.000002033 0.000004582 0.000003733 0.000002300 0.000001092 0.000001326 0.000000572 -0.000000573 0.000000794 0.000000261 -0.000001873 0.000000571 -0.000001862 -0.000006194 -0.000004233 -0.000000233 -0.000000677 -0.000002705 0.000000225 0.000001206 -0.000002210 0.000001013 0.000000719 -0.000002513 0.000001026 0.000003335 0.000001268 0.000006172 0.000000928 0.000008268 -0.000004438 -0.000005287 0.000003222 0.000002011 0.000004674 0.000000099 0.000000736 -0.000000658 0.000001992 0.000001370 -0.000000321 -0.000000785 -0.000001585 -0.000001750 0.000001190 -0.000000562 -0.000000095 0.000000276 -0.000000496 -0.000000812 0.000000458 -0.000000435 -0.000001231 0.000001055 0.000002032 -0.000002267 -0.000003282 0.000000918 0.000001515 0.000000250 -0.000001787 0.000002981 0.000005519 -0.000000394 0.000002199 0.000000356 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:1.6327,.0108,.2962;.7114,.7417,-1.6206;.3019,-.5379,-1.4319;.4931,1.4472,-2.4165;-.3695,-1.1662,-2.0087;2.4207,-.0907,1.682;3.0509,.9398,1.8906;1.5275,1.0595,-.5497;.8791,-.9661,-.2558;.7186,-2.2784,.3363;.533,-2.1656,1.412;-.136,-2.7755,-.1372;1.6345,-2.8708,.2046;2.1735,2.3429,-.3454;1.9345,2.9954,-1.1942;1.8189,2.8044,.5848;3.2604,2.2139,-.2747;3.1546,-1.0791,1.622;1.5617,-.278,2.553;-2.6863,-1.4499,.0196;-2.4577,-2.1347,.8409;-3.4087,-1.7809,-.732;-2.7249,-.1085,.3455;-3.1128,.8421,-.6638;-3.4837,1.7647,-.1908;-2.2693,1.1149,-1.3297;-3.9212,.4269,-1.2825;-1.8498,.4,1.3738;-2.3217,1.2526,1.8877;-1.648,-.3802,2.1198;-.8773,.7422,.972; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 87 C1[X(C8H19BN3)] 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 0 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:1.6327,.0108,.2962;.7114,.7417,-1.6206;.3019,-.5379,-1.4319;.4931,1.4472,-2.4165;-.3695,-1.1662,-2.0087;2.4207,-.0907,1.682;3.0509,.9398,1.8906;1.5275,1.0595,-.5497;.8791,-.9661,-.2558;.7186,-2.2784,.3363;.533,-2.1656,1.412;-.1359,-2.7755,-.1372;1.6345,-2.8708,.2046;2.1735,2.3429,-.3454;1.9345,2.9954,-1.1942;1.8189,2.8044,.5848;3.2604,2.2139,-.2747;3.1546,-1.0791,1.622;1.5617,-.278,2.553;-2.6863,-1.4499,.0196;-2.4577,-2.1347,.8409;-3.4087,-1.7809,-.732;-2.7249,-.1085,.3455;-3.1128,.8421,-.6638;-3.4837,1.7647,-.1908;-2.2693,1.1149,-1.3297;-3.9212,.4269,-1.2825;-1.8498,.4,1.3738;-2.3217,1.2526,1.8877;-1.648,-.3802,2.1198;-.8773,.7422,.972; 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 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 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: "60_p_TMA_neutro.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 1 1 1 2 2 2 3 3 6 6 6 8 8 9 9 10 10 10 14 14 14 19 20 20 20 23 23 24 24 24 28 28 28 6 8 9 3 4 8 5 9 7 18 19 14 30 10 21 11 12 13 15 16 17 30 21 22 23 24 28 25 26 27 29 30 31 1.5974 1.3514 1.3516 1.3567 1.0858 1.3835 1.0854 1.3783 1.2258 1.2325 1.2376 1.4512 4.3912 1.4486 3.7016 1.0974 1.0961 1.0988 1.0969 1.0973 1.0968 3.2405 1.0936 1.0937 1.3809 1.4397 1.4429 1.1011 1.1088 1.0994 1.1016 1.0981 1.1065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 1 2 2 14 1 1 1 3 3 10 9 9 9 11 11 12 8 8 8 15 15 16 6 21 21 22 9 20 20 24 23 23 23 25 25 26 23 23 23 29 29 30 8 8 19 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 8 8 3 3 3 4 4 4 2 2 2 5 5 5 1 7 18 1 1 1 2 2 2 30 30 30 1 1 2 2 14 14 1 1 1 3 3 3 21 21 21 1 3 10 6 6 22 23 21 21 22 22 20 20 20 28 28 28 20 20 20 24 24 24 23 23 29 29 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 10 10 10 10 10 10 10 10 10 21 21 21 30 30 21 21 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 7 18 19 7 18 19 2 14 30 2 14 30 3 10 21 3 10 21 5 9 5 9 1 14 30 1 14 30 1 10 21 1 10 21 30 30 30 15 16 17 15 16 17 15 16 17 19 28 19 28 19 28 11 12 13 11 12 13 11 12 13 20 20 20 8 28 9 9 24 28 24 28 25 26 27 25 26 27 29 30 31 29 30 31 8 19 8 19 8 19 -4.6136 -127.2187 116.1644 177.6145 55.0094 -61.6076 -177.9684 1.3751 -105.9082 0.1567 179.5002 72.2168 177.988 -1.9561 73.0046 -0.2207 179.8353 -105.204 -2.2641 -179.99 177.6281 -0.0977 -0.0366 -179.3739 -50.9603 179.8668 0.5295 128.9431 0.2027 -179.8549 130.2169 -177.7755 2.1669 -47.7613 -2.9692 117.1534 -118.6189 178.7579 -61.0548 58.6036 -1.9929 118.1944 -122.1472 -114.9195 5.2679 124.9262 35.0966 -172.4235 152.1125 -55.4076 -76.8327 75.6471 44.8759 164.5194 -73.9254 -135.0597 -15.4162 106.139 -72.5024 47.1411 168.6963 98.3528 -17.1591 -151.0354 -14.2333 -38.4184 133.6911 -82.7572 -175.6446 32.8715 -31.4552 177.0609 157.3492 -82.4105 38.3226 -50.0347 70.2056 -169.0613 -149.5112 -30.2164 90.0699 58.0669 177.3617 -62.352 111.7061 133.0875 -127.7608 -106.3794 -11.4214 9.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00020 0.00034 0.00039 0.00121 0.00145 0.00220 0.00266 0.00390 0.00481 0.00660 0.00718 0.00838 0.00932 0.01043 0.01147 0.01368 0.01703 0.02272 0.03075 0.03266 0.03529 0.03831 0.03979 0.04639 0.04648 0.04688 0.04691 0.05140 0.05236 0.06049 0.06144 0.07198 0.07400 0.07793 0.07994 0.08894 0.09382 0.10152 0.10467 0.10490 0.11495 0.12151 0.13104 0.13343 0.13467 0.13710 0.16521 0.16928 0.17759 0.17866 0.18137 0.18290 0.18340 0.18501 0.19286 0.20091 0.20384 0.20928 0.21726 0.22007 0.32011 0.32288 0.32463 0.33104 0.33693 0.34127 0.34650 0.34705 0.35088 0.35188 0.35328 0.35345 0.35411 0.35614 0.36119 0.36349 0.38146 0.38346 0.38596 0.39639 0.40043 0.40691 0.43863 0.45114 0.46500 0.56665 Angle between quadratic step and forces= 75.83 degrees. 1 2 0.00103571 0.00000054 0.00000049 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.01870 2.55383 2.55423 2.56385 2.05178 2.61440 2.05119 2.60466 2.31639 2.32910 2.33865 2.74244 8.29824 2.73740 6.99509 2.07384 2.07141 2.07636 2.07286 2.07354 2.07272 6.12359 2.06657 2.06688 2.60955 2.72058 2.72665 2.08087 2.09523 2.07765 2.08177 2.07517 2.09098 2.25329 2.19366 1.83574 2.28390 1.86198 2.13730 2.28984 1.86006 2.13261 1.92599 1.87807 1.85231 1.95666 1.94364 1.90308 1.93065 2.16943 0.95373 2.18304 1.53943 2.12498 1.93634 2.15273 2.22660 2.19411 1.54419 1.03913 1.90314 1.89732 1.92530 1.91579 1.89003 1.93211 1.89669 1.92561 1.92422 1.91290 1.91311 1.89134 2.21202 2.05403 2.02291 2.02388 1.33694 2.07539 2.08703 2.01562 1.92081 1.95905 1.92121 1.88395 1.88639 1.89052 1.92352 1.92324 1.96410 1.88778 1.88228 1.88062 0.86930 1.03213 1.82394 -0.08052 -2.22038 2.02745 3.09996 0.96009 -1.07526 -3.10613 0.02400 -1.84845 0.00273 3.13287 1.26042 3.10648 -0.03414 1.27417 -0.00385 3.13872 -1.83616 -0.03952 -3.14142 3.10020 -0.00171 -0.00064 -3.13067 -0.88943 3.13927 0.00924 2.25048 0.00354 -3.13906 2.27271 -3.10277 0.03782 -0.83359 -0.05182 2.04471 -2.07029 3.11991 -1.06561 1.02283 -0.03478 2.06288 -2.13187 -2.00572 0.09194 2.18037 0.61255 -3.00936 2.65486 -0.96704 -1.34098 1.32029 0.78323 2.87141 -1.29024 -2.35724 -0.26906 1.85248 -1.26541 0.82277 2.94431 1.71658 -0.29948 -2.63607 -0.24842 -0.67053 2.33335 -1.44439 -3.06558 0.57372 -0.54900 3.09030 2.74626 -1.43833 0.66885 -0.87327 1.22532 -2.95068 -2.60946 -0.52738 1.57202 1.01346 3.09554 -1.08825 1.94964 2.32281 -2.22985 -1.85667 -0.19934 0.17384 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00455 -0.00000 0.00198 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00881 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00010 0.00029 -0.00006 -0.00002 -0.00004 0.00000 0.00001 0.00035 -0.00001 -0.00064 0.00061 0.00001 0.00001 0.00073 -0.00001 -0.00043 -0.00005 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00077 0.00004 -0.00001 0.00003 -0.00016 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00004 -0.00002 0.00005 -0.00004 -0.00000 0.00005 -0.00047 -0.00086 -0.00092 0.00131 0.00148 0.00143 0.00086 0.00104 0.00098 -0.00046 -0.00016 -0.00113 -0.00009 0.00022 -0.00075 0.00045 0.00032 0.00061 0.00010 -0.00004 0.00025 0.00002 0.00005 -0.00002 0.00001 0.00005 -0.00026 -0.00001 0.00002 -0.00029 -0.00005 -0.00007 0.00007 0.00054 -0.00004 0.00010 0.00057 -0.00120 -0.00109 -0.00121 0.00016 0.00016 0.00017 0.00051 0.00051 0.00052 0.00090 0.00090 0.00090 -0.00077 0.00022 -0.00038 0.00061 -0.00060 0.00039 -0.00068 -0.00064 -0.00067 -0.00083 -0.00080 -0.00082 -0.00156 -0.00153 -0.00155 0.00022 0.00033 -0.00005 0.00106 0.00225 0.00004 0.00015 -0.00004 -0.00015 0.00008 -0.00004 -0.00031 -0.00031 -0.00031 -0.00021 -0.00021 -0.00021 -0.00074 -0.00083 -0.00074 -0.00085 -0.00094 -0.00085 0.00037 -0.00062 0.00028 -0.00071 0.00029 -0.00070 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00455 -0.00000 0.00198 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00881 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00010 0.00029 -0.00006 -0.00002 -0.00004 0.00000 0.00001 0.00035 -0.00001 -0.00064 0.00061 0.00001 0.00001 0.00073 -0.00001 -0.00043 -0.00005 -0.00004 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-0.00085 0.00037 -0.00062 0.00028 -0.00071 0.00029 -0.00070 3.01870 2.55384 2.55424 2.56385 2.05178 2.61439 2.05119 2.60466 2.31640 2.32911 2.33863 2.74243 8.30279 2.73739 6.99706 2.07384 2.07142 2.07637 2.07286 2.07353 2.07272 6.13240 2.06655 2.06688 2.60955 2.72059 2.72665 2.08087 2.09523 2.07765 2.08176 2.07519 2.09099 2.25328 2.19369 1.83573 2.28390 1.86199 2.13730 2.28986 1.86005 2.13260 1.92595 1.87797 1.85260 1.95659 1.94362 1.90304 1.93065 2.16944 0.95408 2.18303 1.53879 2.12558 1.93635 2.15274 2.22733 2.19410 1.54376 1.03908 1.90310 1.89730 1.92532 1.91584 1.89003 1.93209 1.89668 1.92561 1.92424 1.91290 1.91310 1.89134 2.21125 2.05407 2.02289 2.02391 1.33678 2.07542 2.08701 2.01566 1.92082 1.95906 1.92120 1.88395 1.88639 1.89052 1.92348 1.92323 1.96415 1.88774 1.88228 1.88067 0.86883 1.03127 1.82302 -0.07921 -2.21890 2.02888 3.10082 0.96113 -1.07427 -3.10660 0.02384 -1.84958 0.00265 3.13309 1.25967 3.10693 -0.03382 1.27478 -0.00376 3.13868 -1.83591 -0.03950 -3.14137 3.10018 -0.00170 -0.00059 -3.13093 -0.88944 3.13928 0.00895 2.25043 0.00347 -3.13899 2.27326 -3.10281 0.03792 -0.83303 -0.05302 2.04363 -2.07150 3.12007 -1.06545 1.02300 -0.03427 2.06339 -2.13135 -2.00483 0.09284 2.18128 0.61179 -3.00913 2.65448 -0.96644 -1.34159 1.32068 0.78256 2.87076 -1.29091 -2.35807 -0.26986 1.85165 -1.26697 0.82124 2.94275 1.71680 -0.29916 -2.63611 -0.24736 -0.66827 2.33339 -1.44423 -3.06561 0.57356 -0.54892 3.09025 2.74595 -1.43864 0.66855 -0.87348 1.22511 -2.95089 -2.61020 -0.52820 1.57128 1.01261 3.09461 -1.08910 1.95001 2.32219 -2.22956 -1.85738 -0.19905 0.17313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.004644 0.001036 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.525645e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 275 A 263 A 263 433 275 47 46 744.9175163535 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0243002007 0.000000 2.248809 0.000000 2.249136 1.356730 0.000000 3.274224 1.085756 2.224166 0.000000 3.272153 2.226853 1.085442 2.782153 0.000000 1.597426 3.810786 3.792891 4.783159 4.750125 0.000000 2.327285 4.223873 4.558475 5.034931 5.598121 1.225779 0.000000 1.351428 1.383479 2.198284 2.169151 3.268239 2.664842 2.879224 0.000000 1.351642 2.192560 1.378325 3.262166 2.161475 2.626375 3.599414 2.147073 0.000000 2.465285 3.598605 2.515765 4.637721 2.814226 3.081253 4.267553 3.546942 1.448568 0.000000 2.681633 4.204845 3.284883 5.264155 3.676243 2.818055 4.026418 3.903678 2.083272 1.097431 0.000000 3.328625 3.910136 2.621973 4.839690 2.479355 4.129677 5.298232 4.200590 2.078094 1.096143 1.794302 0.000000 2.883101 4.151318 3.145820 5.178634 3.438108 3.244983 4.401068 4.003489 2.100147 1.098762 1.780028 1.805640 0.000000 2.478468 2.515520 3.603156 2.813372 4.641900 3.177160 2.781817 1.451235 3.554287 4.892620 5.109445 5.619196 5.270307 0.000000 3.349619 2.599449 3.899544 2.443018 4.826043 4.246538 3.871403 2.080523 4.205679 5.624339 5.949136 6.221537 6.038112 1.096908 0.000000 2.814597 3.216401 4.188034 3.550646 5.223114 3.154016 2.588393 2.101551 3.975692 5.206420 5.199854 5.956352 5.690920 1.097268 1.792969 0.000000 2.798021 3.236708 4.202918 3.582259 5.254331 3.137733 2.521122 2.100235 3.972819 5.197567 5.428058 6.037262 5.359827 1.096835 1.792751 1.779174 0.000000 2.293865 4.449608 4.213918 5.456664 5.060544 1.232504 2.039312 3.455042 2.952396 3.004237 2.845545 4.098792 2.744075 4.067404 5.101083 4.235746 3.801703 0.000000 2.276344 4.379742 4.187436 5.367894 5.032733 1.237559 2.034516 3.378902 2.971331 3.102672 2.433800 4.044415 3.499060 3.955300 4.989553 3.666203 4.134157 2.011400 0.000000 4.567738 4.363201 3.444966 4.943313 3.092250 5.540118 6.490512 4.937386 3.608597 3.518518 3.579836 2.878609 4.552230 6.175449 6.525791 6.222148 6.990951 6.068060 5.083103 0.000000 4.650917 4.937153 3.915407 5.669911 3.663167 5.355717 6.395164 5.293260 3.701640 3.219260 3.044845 2.599553 4.206236 6.550103 7.053428 6.538267 7.269880 5.763794 4.747030 1.093580 0.000000 5.448268 4.912084 3.975368 5.336944 3.353317 6.531967 7.483763 5.698083 4.390450 4.292211 4.503536 3.471897 5.243950 6.951014 7.181740 7.077217 7.787491 7.007899 6.144575 1.093747 1.871822 0.000000 4.359529 4.049261 3.536241 4.517121 3.494101 5.316398 6.070098 4.499885 3.753076 4.070106 3.997874 3.748150 5.162800 5.520966 5.806494 5.402623 6.449978 6.094246 4.824666 1.380915 2.102927 2.103687 0.000000 4.912440 3.943335 3.762238 4.054697 3.656154 6.082126 6.672698 4.646800 4.401220 5.041461 5.162032 4.714436 6.089020 5.504378 5.513026 5.452584 6.530730 6.942284 5.783888 2.429374 3.399195 2.640552 1.439671 0.000000 5.430572 4.548623 4.601457 4.568317 4.646845 6.466254 6.907518 5.073342 5.147366 5.855202 5.843829 5.641300 6.916687 5.688762 5.646150 5.458939 6.759577 7.445840 6.095728 3.318681 4.162058 3.587499 2.091029 1.101148 0.000000 4.369011 3.018036 3.058343 2.987051 3.045270 5.702655 6.221363 3.876533 3.923796 4.818412 5.111903 4.594438 5.786165 4.713284 4.607264 4.820045 5.735702 6.553226 5.629621 2.927889 3.912424 3.168835 2.123808 1.108750 1.787201 0.000000 5.788920 4.655592 4.334513 4.670469 3.959799 7.019722 7.677356 5.534094 5.102702 5.609513 5.815639 5.088796 6.629673 6.457121 6.394901 6.487514 7.468900 7.795588 6.728381 2.596678 3.634962 2.332475 2.090018 1.099445 1.781246 1.790077 0.000000 3.666158 3.955154 3.658111 4.577372 4.010726 4.309665 4.957341 3.942260 3.459564 3.853154 3.501661 3.912114 4.919951 4.787230 5.258532 4.456782 5.667651 5.224297 3.672726 2.440466 2.660499 3.408989 1.442882 2.437674 2.641992 2.827733 3.368607 0.000000 4.439797 4.665692 4.594429 5.146510 4.984313 4.933237 5.381636 4.560088 4.445391 4.910954 4.478766 5.010318 5.957055 5.136318 5.536308 4.609728 6.062963 5.957889 4.226826 3.305486 3.547960 4.152923 2.096114 2.702647 2.435739 3.220753 3.645604 1.101625 0.000000 3.773784 4.562453 4.054820 5.338680 4.392834 4.102425 4.886139 4.391239 3.517475 3.519189 2.906107 3.621880 4.543800 5.300594 5.933946 4.951465 6.046116 4.878626 3.240467 2.575523 2.317193 3.632475 2.093255 3.374558 3.648189 3.810547 4.170674 1.098133 1.781469 0.000000 2.700339 3.040681 2.967867 3.722489 3.575574 3.474883 4.038991 2.863486 2.740544 3.474898 3.261589 3.762259 4.466787 3.688511 4.204255 3.416409 4.565174 4.471663 3.080479 2.997508 3.285029 3.959558 2.128376 2.771834 3.031674 2.715594 3.801014 1.106499 1.784678 1.780777 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:-1.6713,.4145,.1699;-.8905,-1.112,-1.2852;-.2453,.0557,-1.5321;-.8044,-2.085,-1.7592;.5387,.3034,-2.2406;-2.4371,1.149,1.364;-3.2545,.3922,1.8755;-1.7614,-.8708,-.2377;-.74,.9759,-.6329;-.3364,2.3637,-.5349;-.1851,2.6188,.5216;.6014,2.4969,-1.0865;-1.121,3.0184,-.9388;-2.6427,-1.8578,.3584;-2.5258,-2.8051,-.1823;-2.3909,-2.0043,1.4163;-3.6854,-1.5237,.2944;-2.9678,2.1602,.9004;-1.5656,1.4862,2.1754;2.8496,.894,-.2726;2.7492,1.8591,.2318;3.6284,.7973,-1.0345;2.6281,-.2218,.5103;2.8356,-1.5263,-.0625;3.0191,-2.2637,.7344;1.9612,-1.8701,-.6512;3.7138,-1.5128,-.7238;1.6632,-.1602,1.5812;1.9588,-.8364,2.3992;1.608,.86,1.9836;.6466,-.449,1.2532; 1.2096177 0.6126628 0.5365021 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -504.803900250506 -504.803900251 1 0.7538 4.988518643314e+02 -2.656264254995e+03 9.077152742602e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572705568 LenY= 1572629502 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. 0.7538 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9344 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.10D-14 1.04D-09 XBig12= 1.15D+02 2.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.10D-14 1.04D-09 XBig12= 1.05D+01 4.37D-01. 93 vectors produced by pass 2 Test12= 2.10D-14 1.04D-09 XBig12= 2.81D-01 1.34D-01. 93 vectors produced by pass 3 Test12= 2.10D-14 1.04D-09 XBig12= 3.49D-03 6.53D-03. 93 vectors produced by pass 4 Test12= 2.10D-14 1.04D-09 XBig12= 2.96D-05 5.62D-04. 93 vectors produced by pass 5 Test12= 2.10D-14 1.04D-09 XBig12= 2.41D-07 5.19D-05. 92 vectors produced by pass 6 Test12= 2.10D-14 1.04D-09 XBig12= 1.88D-09 4.16D-06. 34 vectors produced by pass 7 Test12= 2.10D-14 1.04D-09 XBig12= 1.33D-11 3.05D-07. 3 vectors produced by pass 8 Test12= 2.10D-14 1.04D-09 XBig12= 1.11D-13 3.06D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.04D-09 XBig12= 1.20D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 690 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.576 3.307 133.922 -16.227 2.601 112.751 122.293 6.117 144.831 -15.557 2.653 125.999 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 C C C H H B H N N C H H H C H H H H H C H H N C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 0.00090 0.00078 0.00654 -0.00005 0.00033 0.00016 0.00001 0.00032 0.00137 0.00627 -0.00006 0.00002 0.00019 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00008 0.19342 -0.00493 -0.00507 0.08815 -0.00754 0.00120 0.00618 0.00152 -0.00692 0.00179 0.00081 0.00617 1.01247 0.87165 7.35174 -0.23851 1.48389 0.22832 0.02681 0.10385 0.44267 7.04613 -0.27897 0.07342 0.83024 0.02246 -0.00191 0.05502 -0.01591 0.03250 0.35903 217.43592 -22.04200 -22.65132 28.48194 -8.47150 5.35803 27.60828 6.80001 -7.77975 7.98858 3.63032 27.57817 0.36127 0.31103 2.62328 -0.08510 0.52949 0.08147 0.00957 0.03706 0.15796 2.51423 -0.09954 0.02620 0.29625 0.00801 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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 19.5898 37.7445 55.0955 67.4370 78.6719 84.0349 91.6988 106.0960 131.0868 170.4958 188.3493 214.8078 250.3790 274.9461 294.3684 296.2164 318.6342 381.2263 428.1221 459.8857 477.4695 575.4750 636.1917 637.3115 683.7912 716.8508 728.5617 755.2798 861.2102 868.7933 879.6258 892.1170 1052.7373 1065.9696 1074.4455 1087.3292 1099.8291 1111.8616 1115.0078 1138.0846 1139.3153 1147.1543 1149.3465 1159.8549 1162.3352 1174.1550 1227.1318 1261.5781 1367.5255 1400.0868 1411.7973 1434.1800 1435.0571 1445.9079 1452.3829 1457.8409 1458.5248 1461.7408 1463.0717 1466.0059 1475.8128 1483.0546 1487.5102 1495.5134 1546.4706 1554.6304 1557.6337 1647.7971 2380.5145 2431.1127 2492.1885 2992.6806 3022.9527 3076.0782 3082.8723 3097.2998 3105.7635 3137.8925 3153.1415 3168.7889 3179.0366 3192.5129 3198.1267 3205.1600 3260.4847 3298.2188 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0.99999 -0.00241 0.01585 0.00245 0.99987 asymmetric 1 0.05805 0.02940 0.02575 1.20962 0.61266 0.53650 706543.3 28.19 54.31 79.27 97.03 113.19 120.91 131.93 152.65 188.60 245.31 270.99 309.06 360.24 395.59 423.53 426.19 458.44 548.50 615.97 661.67 686.97 827.98 915.34 916.95 983.82 1031.39 1048.24 1086.68 1239.09 1250.00 1265.59 1283.56 1514.65 1533.69 1545.89 1564.42 1582.41 1599.72 1604.25 1637.45 1639.22 1650.50 1653.65 1668.77 1672.34 1689.35 1765.57 1815.13 1967.56 2014.41 2031.26 2063.47 2064.73 2080.34 2089.66 2097.51 2098.49 2103.12 2105.03 2109.26 2123.37 2133.78 2140.20 2151.71 2225.03 2236.77 2241.09 2370.81 3425.03 3497.83 3585.70 4305.80 4349.35 4425.79 4435.57 4456.32 4468.50 4514.73 4536.67 4559.18 4573.92 4593.31 4601.39 4611.51 4691.11 4745.40 4776.38 0.269108 0.285618 0.286562 0.222912 -504.534792 -504.518283 -504.517338 -504.580988 179.228 57.250 133.962 0.000 0.000 1.377 0.889 2.981 41.267 0.889 2.981 31.070 177.450 51.288 60.247 1 0.593 1.986 6.675 2 0.594 1.982 5.374 3 0.596 1.976 4.626 4 0.598 1.970 4.227 5 0.600 1.964 3.924 6 0.601 1.960 3.794 7 0.602 1.955 3.623 8 0.605 1.944 3.339 9 0.612 1.922 2.930 10 0.626 1.879 2.430 11 0.633 1.856 2.244 12 0.645 1.818 2.002 13 0.663 1.762 1.728 14 0.677 1.720 1.565 15 0.689 1.684 1.449 16 0.690 1.681 1.438 17 0.705 1.638 1.317 18 0.751 1.510 1.034 19 0.790 1.409 0.865 20 0.818 1.339 0.766 21 0.834 1.300 0.717 22 0.932 1.084 0.494 0.177249e+22 21.248583 48.926670 0.751173e+07 6.875740 15.831976 0.200000e+01 0.301030 0.693147 0.857168e+08 7.933066 18.266559 0.137641e+07 6.138747 14.134988 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2878 -3.9675 -3.8703 6.4443 -87.8117 -70.3425 -80.8051 9.8688 8.0359 -4.9569 -8.1586 9.3106 -1.1520 9.8688 8.0359 -4.9569 43.7569 -19.1555 -24.2058 10.2423 -46.6215 -31.4766 28.3749 -14.5653 -14.1867 12.9512 -2151.7834 -839.9918 -580.6039 97.8316 67.1342 64.0052 -27.7120 61.0490 -33.3387 -485.3833 -475.7387 -237.9380 -41.7978 36.1479 28.4380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -504.8039003 0.753787 0. 0.750009 3.336E-9 2.882E-6 0.2691081 0.2856177 -504.5182826 -504.5173384 -504.5809879 -7.1528345,9.6181613,-2.4653268,1.6350015,-8.1328524,-1.4635266 C01 [X(C8H19B1N3)] -1.425317 0.6402146 -1.9967061 0.3191872 0.0645776 0.1925492 0.0693578 0.4032257 -0.0798489 0.2258865 -0.1207409 0.5262333 -0.0048273 0.189584 0.0726316 0.1224559 -0.0132971 0.0167528 0.1617796 0.2287012 -0.0413575 -0.0954336 -0.079414 0.0983106 -0.0222684 0.009256 -0.0956101 0.0050922 -0.2713133 0.0505382 0.1427222 -0.0144716 -0.0487041 -0.0147791 0.0649601 0.0485922 -0.0575002 0.024846 0.088395 0.1399422 -0.0393668 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0.000001291 0.000000583 -0.000000569 0.000000802 0.000000240 -0.000001866 0.000000577 -0.000001875 -0.000006232 -0.000004245 -0.000000230 -0.000000673 -0.000002707 0.000000226 0.000001211 -0.000002210 0.000000999 0.000000725 -0.000002512 0.000001024 0.000003346 0.000001267 0.000006178 0.000000926 0.000008265 -0.000004452 -0.000005304 0.000003245 0.000001983 0.000004709 0.000000071 0.000000781 -0.000000643 0.000002009 0.000001357 -0.000000395 -0.000000805 -0.000001597 -0.000001746 0.000001194 -0.000000567 -0.000000083 0.000000277 -0.000000489 -0.000000809 0.000000447 -0.000000430 -0.000001226 0.000001061 0.000002044 -0.000002279 -0.000003270 0.000000908 0.000001528 0.000000262 -0.000001786 0.000002993 0.000005507 -0.000000383 0.000002206 0.000000352 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:1.6327,.0108,.2962;.7114,.7417,-1.6206;.3019,-.5379,-1.4319;.4931,1.4472,-2.4165;-.3695,-1.1662,-2.0087;2.4207,-.0907,1.682;3.0509,.9398,1.8906;1.5275,1.0595,-.5497;.8791,-.9661,-.2558;.7186,-2.2784,.3363;.533,-2.1656,1.412;-.136,-2.7755,-.1372;1.6345,-2.8708,.2046;2.1735,2.3429,-.3454;1.9345,2.9954,-1.1942;1.8189,2.8044,.5848;3.2604,2.2139,-.2747;3.1546,-1.0791,1.622;1.5617,-.278,2.553;-2.6863,-1.4499,.0196;-2.4577,-2.1347,.8409;-3.4087,-1.7809,-.732;-2.7249,-.1085,.3455;-3.1128,.8421,-.6638;-3.4837,1.7647,-.1908;-2.2693,1.1149,-1.3297;-3.9212,.4269,-1.2825;-1.8498,.4,1.3738;-2.3217,1.2526,1.8877;-1.648,-.3802,2.1198;-.8773,.7422,.972; Gaussian 16 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H19BN3)] 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 0 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:1.6327,.0108,.2962;.7114,.7417,-1.6206;.3019,-.5379,-1.4319;.4931,1.4472,-2.4165;-.3695,-1.1662,-2.0087;2.4207,-.0907,1.682;3.0509,.9398,1.8906;1.5275,1.0595,-.5497;.8791,-.9661,-.2558;.7186,-2.2784,.3363;.533,-2.1656,1.412;-.1359,-2.7755,-.1372;1.6345,-2.8708,.2046;2.1735,2.3429,-.3454;1.9345,2.9954,-1.1942;1.8189,2.8044,.5848;3.2604,2.2139,-.2747;3.1546,-1.0791,1.622;1.5617,-.278,2.553;-2.6863,-1.4499,.0196;-2.4577,-2.1347,.8409;-3.4087,-1.7809,-.732;-2.7249,-.1085,.3455;-3.1128,.8421,-.6638;-3.4837,1.7647,-.1908;-2.2693,1.1149,-1.3297;-3.9212,.4269,-1.2825;-1.8498,.4,1.3738;-2.3217,1.2526,1.8877;-1.648,-.3802,2.1198;-.8773,.7422,.972; chk=60_p_TMA_neutro.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 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 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: "60_p_TMA_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 638 A 638 935 717 47 46 744.9175163535 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0243002007 0.000000 2.248809 0.000000 2.249136 1.356730 0.000000 3.274224 1.085756 2.224166 0.000000 3.272153 2.226853 1.085442 2.782153 0.000000 1.597426 3.810786 3.792891 4.783159 4.750125 0.000000 2.327285 4.223873 4.558475 5.034931 5.598121 1.225779 0.000000 1.351428 1.383479 2.198284 2.169151 3.268239 2.664842 2.879224 0.000000 1.351642 2.192560 1.378325 3.262166 2.161475 2.626375 3.599414 2.147073 0.000000 2.465285 3.598605 2.515765 4.637721 2.814226 3.081253 4.267553 3.546942 1.448568 0.000000 2.681633 4.204845 3.284883 5.264155 3.676243 2.818055 4.026418 3.903678 2.083272 1.097431 0.000000 3.328625 3.910136 2.621973 4.839690 2.479355 4.129677 5.298232 4.200590 2.078094 1.096143 1.794302 0.000000 2.883101 4.151318 3.145820 5.178634 3.438108 3.244983 4.401068 4.003489 2.100147 1.098762 1.780028 1.805640 0.000000 2.478468 2.515520 3.603156 2.813372 4.641900 3.177160 2.781817 1.451235 3.554287 4.892620 5.109445 5.619196 5.270307 0.000000 3.349619 2.599449 3.899544 2.443018 4.826043 4.246538 3.871403 2.080523 4.205679 5.624339 5.949136 6.221537 6.038112 1.096908 0.000000 2.814597 3.216401 4.188034 3.550646 5.223114 3.154016 2.588393 2.101551 3.975692 5.206420 5.199854 5.956352 5.690920 1.097268 1.792969 0.000000 2.798021 3.236708 4.202918 3.582259 5.254331 3.137733 2.521122 2.100235 3.972819 5.197567 5.428058 6.037262 5.359827 1.096835 1.792751 1.779174 0.000000 2.293865 4.449608 4.213918 5.456664 5.060544 1.232504 2.039312 3.455042 2.952396 3.004237 2.845545 4.098792 2.744075 4.067404 5.101083 4.235746 3.801703 0.000000 2.276344 4.379742 4.187436 5.367894 5.032733 1.237559 2.034516 3.378902 2.971331 3.102672 2.433800 4.044415 3.499060 3.955300 4.989553 3.666203 4.134157 2.011400 0.000000 4.567738 4.363201 3.444966 4.943313 3.092250 5.540118 6.490512 4.937386 3.608597 3.518518 3.579836 2.878609 4.552230 6.175449 6.525791 6.222148 6.990951 6.068060 5.083103 0.000000 4.650917 4.937153 3.915407 5.669911 3.663167 5.355717 6.395164 5.293260 3.701640 3.219260 3.044845 2.599553 4.206236 6.550103 7.053428 6.538267 7.269880 5.763794 4.747030 1.093580 0.000000 5.448268 4.912084 3.975368 5.336944 3.353317 6.531967 7.483763 5.698083 4.390450 4.292211 4.503536 3.471897 5.243950 6.951014 7.181740 7.077217 7.787491 7.007899 6.144575 1.093747 1.871822 0.000000 4.359529 4.049261 3.536241 4.517121 3.494101 5.316398 6.070098 4.499885 3.753076 4.070106 3.997874 3.748150 5.162800 5.520966 5.806494 5.402623 6.449978 6.094246 4.824666 1.380915 2.102927 2.103687 0.000000 4.912440 3.943335 3.762238 4.054697 3.656154 6.082126 6.672698 4.646800 4.401220 5.041461 5.162032 4.714436 6.089020 5.504378 5.513026 5.452584 6.530730 6.942284 5.783888 2.429374 3.399195 2.640552 1.439671 0.000000 5.430572 4.548623 4.601457 4.568317 4.646845 6.466254 6.907518 5.073342 5.147366 5.855202 5.843829 5.641300 6.916687 5.688762 5.646150 5.458939 6.759577 7.445840 6.095728 3.318681 4.162058 3.587499 2.091029 1.101148 0.000000 4.369011 3.018036 3.058343 2.987051 3.045270 5.702655 6.221363 3.876533 3.923796 4.818412 5.111903 4.594438 5.786165 4.713284 4.607264 4.820045 5.735702 6.553226 5.629621 2.927889 3.912424 3.168835 2.123808 1.108750 1.787201 0.000000 5.788920 4.655592 4.334513 4.670469 3.959799 7.019722 7.677356 5.534094 5.102702 5.609513 5.815639 5.088796 6.629673 6.457121 6.394901 6.487514 7.468900 7.795588 6.728381 2.596678 3.634962 2.332475 2.090018 1.099445 1.781246 1.790077 0.000000 3.666158 3.955154 3.658111 4.577372 4.010726 4.309665 4.957341 3.942260 3.459564 3.853154 3.501661 3.912114 4.919951 4.787230 5.258532 4.456782 5.667651 5.224297 3.672726 2.440466 2.660499 3.408989 1.442882 2.437674 2.641992 2.827733 3.368607 0.000000 4.439797 4.665692 4.594429 5.146510 4.984313 4.933237 5.381636 4.560088 4.445391 4.910954 4.478766 5.010318 5.957055 5.136318 5.536308 4.609728 6.062963 5.957889 4.226826 3.305486 3.547960 4.152923 2.096114 2.702647 2.435739 3.220753 3.645604 1.101625 0.000000 3.773784 4.562453 4.054820 5.338680 4.392834 4.102425 4.886139 4.391239 3.517475 3.519189 2.906107 3.621880 4.543800 5.300594 5.933946 4.951465 6.046116 4.878626 3.240467 2.575523 2.317193 3.632475 2.093255 3.374558 3.648189 3.810547 4.170674 1.098133 1.781469 0.000000 2.700339 3.040681 2.967867 3.722489 3.575574 3.474883 4.038991 2.863486 2.740544 3.474898 3.261589 3.762259 4.466787 3.688511 4.204255 3.416409 4.565174 4.471663 3.080479 2.997508 3.285029 3.959558 2.128376 2.771834 3.031674 2.715594 3.801014 1.106499 1.784678 1.780777 0.000000 C8H19BN3(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 0 148.9167 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;20,24,28,23/E:(1,2)(3,4)(7,8);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nC3C3C3HHB4HNNCHHHCHHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s24;s24;s24;s23;s28;s28;s28;/rC:-1.6713,.4145,.1699;-.8905,-1.112,-1.2852;-.2453,.0557,-1.5321;-.8044,-2.085,-1.7592;.5387,.3034,-2.2406;-2.4371,1.149,1.364;-3.2545,.3922,1.8755;-1.7614,-.8708,-.2377;-.74,.9759,-.6329;-.3364,2.3637,-.5349;-.1851,2.6188,.5216;.6014,2.4969,-1.0865;-1.121,3.0184,-.9388;-2.6427,-1.8578,.3584;-2.5258,-2.8051,-.1823;-2.3909,-2.0043,1.4163;-3.6854,-1.5237,.2944;-2.9678,2.1602,.9004;-1.5656,1.4862,2.1754;2.8496,.894,-.2726;2.7492,1.8591,.2318;3.6284,.7973,-1.0345;2.6281,-.2218,.5103;2.8356,-1.5263,-.0625;3.0191,-2.2637,.7344;1.9612,-1.8701,-.6512;3.7138,-1.5128,-.7238;1.6632,-.1602,1.5812;1.9588,-.8364,2.3992;1.608,.86,1.9836;.6466,-.449,1.2532; 1.2096177 0.6126628 0.5365021 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.086675069784 -505.216395348799 -0.129720279015 -505.351157044386 -0.134761695586 -505.351386187334 -0.000229142948 -505.351444024888 -0.000057837554 -505.351451483814 -0.000007458927 -505.351452162895 -0.000000679081 -505.351452314045 -0.000000151150 -505.351452367221 -0.000000053176 -505.351452380223 -0.000000013002 -505.351452382455 -0.000000002231 -505.351452382778 -0.000000000323 -505.351452382852 -0.000000000074 -505.351452382857 -0.000000000005 -505.351452383 14 0.7547 5.023365293454e+02 -2.660794912864e+03 9.082137149829e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571820192 LenY= 1571305386 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. 0.7547 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 C C C H H B H N N C H H H C H H H H H C H H N C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 0.00082 0.00021 0.00576 -0.00006 0.00034 0.00014 0.00001 0.00033 0.00072 0.00502 -0.00008 -0.00000 0.00019 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00010 0.09665 -0.00448 -0.00458 0.04125 -0.00455 0.00124 0.00657 0.00143 -0.00424 0.00191 0.00071 0.00670 0.91905 0.23698 6.47720 -0.26012 1.52173 0.20518 0.02986 0.10589 0.23179 5.64659 -0.35089 -0.00040 0.84779 0.00437 0.00148 0.05668 -0.01839 0.04680 0.43588 108.64906 -20.01259 -20.46389 13.32690 -5.11266 5.54011 29.36792 6.37742 -4.76451 8.53799 3.19026 29.94248 0.32794 0.08456 2.31122 -0.09282 0.54299 0.07322 0.01065 0.03778 0.08271 2.01485 -0.12521 -0.00014 0.30251 0.00156 0.00053 0.02023 -0.00656 0.01670 0.15553 38.76868 -7.14099 -7.30202 4.75537 -1.82432 1.97685 10.47920 2.27562 -1.70010 3.04657 1.13837 10.68422 0.30656 0.07905 2.16056 -0.08677 0.50759 0.06844 0.00996 0.03532 0.07732 1.88350 -0.11704 -0.00013 0.28279 0.00146 0.00049 0.01891 -0.00613 0.01561 0.14539 36.24142 -6.67548 -6.82602 4.44537 -1.70540 1.84798 9.79608 2.12728 -1.58927 2.84797 1.06416 9.98774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.003006 0.002643 0.009429 0.000650 0.004338 0.001573 0.000996 0.001861 0.007854 0.010126 0.002253 0.006684 0.001943 0.001014 0.000676 0.000912 0.000847 0.001146 0.001280 0.405482 -0.012596 0.027728 0.356577 -0.012422 -0.005198 -0.005887 -0.003408 -0.000834 -0.003726 -0.002025 0.004732 -0.001595 -0.001416 -0.005014 0.000272 -0.005330 -0.000919 -0.000598 -0.000787 -0.005580 -0.005049 -0.000691 0.000006 -0.000204 -0.000415 -0.000057 -0.000346 -0.000362 -0.000554 -0.000989 -0.414512 0.030106 -0.052524 -0.388841 0.017898 0.011378 0.009468 0.006770 -0.007947 -0.004159 -0.005558 -0.003675 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5.623 -1.266 -0.74 2.006 -1.184 -0.692 1.876 5 H 1 0.1269 0.9907 0.0483 0.2865 -0.0832 0.9545 0.9496 -0.1073 -0.2944 -0.001 -9.0E-4 0.0018 -0.163 -0.153 0.315 -0.058 -0.054 0.113 -0.054 -0.051 0.105 6 B 11 0.2443 0.6569 0.7133 -0.2336 0.7538 -0.6142 0.9412 0.0165 -0.3376 -6.0E-4 -6.0E-4 0.0012 -0.33 -0.312 0.642 -0.118 -0.111 0.229 -0.11 -0.104 0.214 7 H 1 -0.4001 0.7842 -0.4743 -0.0804 0.4855 0.8705 0.9129 0.3864 -0.1312 -0.0015 -0.001 0.0025 -0.058 -0.04 0.098 -0.021 -0.014 0.035 -0.019 -0.013 0.033 8 N 14 0.0077 0.9209 0.3896 -0.405 -0.3534 0.8433 0.9143 -0.1643 0.3703 -0.0063 -0.0038 0.0101 -0.245 -0.147 0.391 -0.087 -0.052 0.14 -0.082 -0.049 0.13 9 N 14 0.3006 0.5704 0.7644 -0.0401 0.8083 -0.5874 0.9529 -0.1459 -0.2659 -0.0076 -0.0044 0.0119 -1.014 -0.584 1.598 -0.362 -0.208 0.57 -0.338 -0.195 0.533 10 C 13 0.5636 0.826 0.0065 0.2624 -0.1866 0.9467 0.7832 -0.5319 -0.3219 -0.0032 -0.0024 0.0056 -1.716 -1.276 2.992 -0.612 -0.455 1.068 -0.572 -0.426 0.998 11 H 1 0.3454 0.6245 0.7005 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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)|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) GINC-NODO02 BPR 2024-09-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-505.3514524 S2=0.754664 S2-1=0. S2A=0.750013 RMSD=6.818e-09 Dipole=-1.3967958,0.6457147,-1.9506725 Quadrupole=-7.0535944,9.4395654,-2.385971,1.535356,-7.9349233,-1.4637938 PG=C01 [X(C8H19B1N3)] 0 1.6326996023 0.0108322451 0.2962032996 0 0.7113918887 0.7416634323 -1.6206216593 0 0.3018844427 -0.5379488963 -1.4319118056 0 0.4931112443 1.4472443388 -2.416470357 0 -0.3695255405 -1.1661787037 -2.0087309334 0 2.4206996613 -0.0907160009 1.6820288039 0 3.0508699701 0.9397776623 1.8906021864 0 1.5275338404 1.0595260316 -0.5496928168 0 0.8790718616 -0.966064704 -0.2557520174 0 0.7185561207 -2.2783522322 0.3362668906 0 0.5329926686 -2.1655850488 1.4120014574 0 -0.1359502274 -2.7755255968 -0.1371948846 0 1.6344866021 -2.8708117351 0.2045807952 0 2.1734625952 2.3429327392 -0.3454256581 0 1.9345479084 2.9953723709 -1.1942187487 0 1.818867437 2.8043984212 0.5847939904 0 3.2603870506 2.213914325 -0.2747465898 0 3.1545550151 -1.0791099624 1.6220234237 0 1.5617269144 -0.2779612283 2.5530380785 0 -2.6863335069 -1.4498686034 0.0195524314 0 -2.4576571891 -2.1346983484 0.8409125186 0 -3.4087281883 -1.7809378932 -0.7319943453 0 -2.724916437 -0.1085189023 0.3454639437 0 -3.1127744573 0.8420892946 -0.6637754256 0 -3.4837258411 1.7647156353 -0.1908235904 0 -2.2693101424 1.1149193828 -1.3297027196 0 -3.9212277369 0.4269384456 -1.2825103488 0 -1.8498272272 0.400021703 1.3738194101 0 -2.3216654271 1.2526023553 1.8876804716 0 -1.6480188831 -0.3801745011 2.1197844057 0 -0.8773130191 0.7422339741 0.9720137937