Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 46 258 (5D, 7F) def2SVP 84 84 C1[X(C9H18BN2)] C1[X(C9H18BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 146.9207 0 2 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.0849,.8149,-1.4062;.7047,-.4662,-2.295;1.4244,-.5671,-3.268;.4345,-1.4189,-1.5898;.2441,1.1369,-.8926;1.3243,1.5734,-2.0449;2.1783,.5876,-.4809;1.8933,.2077,.8289;3.4948,.7076,-.9219;2.9469,-.0492,1.7042;.8556,.0944,1.1505;4.5394,.4543,-.0368;3.6996,.9854,-1.9586;4.2687,.0747,1.2781;2.7275,-.3494,2.7309;5.5717,.5506,-.3793;5.0893,-.1265,1.9695;-3.2214,-.4369,-3.8678;-2.5409,-1.3758,-4.7713;-3.1446,-2.25,-4.8979;-2.3866,-.9082,-5.7213;-1.596,-1.6525,-4.3524;-2.3919,.7642,-3.6939;-2.236,1.2307,-4.6442;-2.8881,1.4484,-3.0378;-1.4477,.4877,-3.2732;-3.4333,-1.0793,-2.5627;-3.9284,-.3958,-1.905;-4.0373,-1.9534,-2.6893;-2.4884,-1.3562,-2.1439; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_a_TMA.log chk=NH2Ph_BH2_a_TMA.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 14 11 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 3 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 7 7 8 8 9 9 10 10 12 12 14 18 18 18 19 19 19 23 23 23 27 27 27 2 5 6 7 3 4 26 8 9 10 11 12 13 14 15 14 16 17 19 23 27 20 21 22 24 25 26 28 29 30 1.6049 1.0365 1.0201 1.4503 1.2144 1.2157 2.5494 1.3932 1.3935 1.3936 1.0924 1.3924 1.0927 1.3943 1.092 1.395 1.092 1.0918 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 5 6 7 6 7 7 3 4 26 4 26 26 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 109.283 107.6048 114.0063 105.6428 110.1249 109.8163 111.6933 110.9125 96.5353 122.0943 102.9464 109.1578 119.2286 119.7903 120.9463 119.0839 119.9618 120.9412 119.4634 119.9491 120.5825 120.552 119.2949 120.1531 120.2023 119.5898 120.2074 119.75 120.1736 120.0763 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 26 26 23 23 22 22 -1 -2 173.6949 estimate D2E/DX2|estimate D2E/DX2 176.9314 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 5 5 5 6 6 6 7 7 7 2 2 5 5 6 6 1 1 1 3 3 3 4 4 4 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 23 23 23 27 27 27 19 19 19 27 27 27 19 19 19 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 4 26 3 4 26 3 4 26 8 9 8 9 8 9 18 24 25 18 24 25 18 24 25 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 153.0001 -67.1689 46.2459 38.7503 178.5813 -68.0039 -83.2996 56.5314 169.9462 -94.019 83.8552 29.2252 -152.9005 145.1565 -36.9693 -148.3091 93.4775 -29.7684 97.003 -21.2104 -144.4563 -33.1731 -151.3865 85.3676 178.0772 -0.6177 0.2282 -178.4667 -178.3575 0.8305 -0.5205 178.6675 0.1494 -179.8559 178.8311 -1.1742 0.4363 -179.8189 -178.7464 0.9984 -0.2298 179.8998 179.7756 -0.0948 -0.0662 179.8043 -179.8094 0.0611 180.0 -60.0 60.0 60.0 -180.0 -60.0 59.8889 179.8889 -60.1111 179.8889 -60.1111 59.8889 179.9857 -60.0143 59.9857 59.9857 179.9857 -60.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 270 A 258 A 426 270 634.8178004673 30 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 48 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00081 0.00128 0.00190 0.00211 0.00350 0.00669 0.00829 0.00949 0.01295 0.01733 0.01871 0.02159 0.02164 0.02169 0.02170 0.02176 0.02181 0.02184 0.02190 0.02741 0.03510 0.04419 0.04900 0.05462 0.06388 0.06969 0.07088 0.07429 0.07723 0.08590 0.09200 0.09395 0.09933 0.11612 0.12232 0.15090 0.15927 0.15959 0.15972 0.15998 0.16001 0.16004 0.16106 0.16182 0.16410 0.17106 0.18029 0.18306 0.21962 0.21986 0.22222 0.22344 0.23496 0.23621 0.23684 0.25164 0.27187 0.30922 0.34505 0.34584 0.34587 0.34600 0.34625 0.36152 0.36544 0.37079 0.37166 0.37221 0.37283 0.37351 0.37636 0.38093 0.38602 0.39157 0.40289 0.42466 0.42482 0.42797 0.44358 0.46148 0.46638 0.46828 0.46916 -2.73805821e-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 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 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 3.05508 1.93139 1.92860 2.74234 2.29338 2.29460 5.62026 2.63250 2.63236 2.63172 2.06397 2.63144 2.06454 2.63505 2.06310 2.63565 2.06315 2.06269 2.73276 2.72967 2.72479 2.08025 2.07983 2.10252 2.07990 2.08558 2.11024 2.08618 2.08041 2.10944 1.87975 1.88732 1.99363 1.85742 1.91699 1.92329 1.92537 1.92028 1.23765 2.15834 2.30336 1.70463 2.08438 2.08928 2.10874 2.08363 2.09390 2.10556 2.08356 2.09517 2.10435 2.09997 2.08568 2.09753 2.10006 2.08586 2.09726 2.09037 2.09649 2.09632 1.95693 1.95559 1.96380 1.92049 1.91988 1.97200 1.87988 1.88509 1.88375 1.92343 1.91911 1.97456 1.86859 1.87492 1.89973 1.92175 1.92738 1.97470 1.86693 1.90033 1.86893 3.15166 2.52824 2.88828 -0.95456 0.64040 0.88754 -2.95530 -1.36033 -1.26054 1.17980 2.77476 -1.56550 1.53414 0.54837 -2.63517 2.58922 -0.59433 -1.76666 2.24809 0.17531 2.91610 0.64767 -1.42512 0.16049 -2.10794 2.10246 3.10558 -0.02127 0.00642 -3.12043 -3.10611 0.01999 -0.00707 3.11903 -0.00255 3.14145 3.12420 -0.01499 0.00384 -3.14088 -3.12217 0.01630 -0.00059 -3.13971 3.13858 -0.00054 -0.00006 3.13906 -3.13850 0.00062 -3.06325 -0.99487 1.11146 0.99226 3.06064 -1.11622 0.99623 3.05209 -1.10305 -3.06365 -1.00780 1.12025 -3.07183 -1.01401 1.08050 0.98734 3.04517 -1.14351 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00027 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00011 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00014 -0.00010 -0.00019 -0.00019 -0.00030 -0.00017 -0.00016 -0.00028 -0.00016 -0.00016 -0.00028 -0.00028 -0.00029 -0.00025 -0.00027 -0.00027 -0.00029 -0.00043 -0.00058 -0.00046 -0.00032 -0.00048 -0.00035 -0.00037 -0.00052 -0.00040 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00007 0.00009 0.00007 0.00007 0.00009 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00002 -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 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00019 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 -0.00001 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3.04520 -1.14348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001681 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.743833e-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 1 1 1 1 2 2 2 7 7 8 8 9 9 10 10 12 12 14 18 18 18 19 19 19 23 23 23 27 27 27 2 5 6 7 3 4 26 8 9 10 11 12 13 14 15 14 16 17 19 23 27 20 21 22 24 25 26 28 29 30 1.6167 1.022 1.0206 1.4512 1.2136 1.2142 2.9741 1.3931 1.393 1.3926 1.0922 1.3925 1.0925 1.3944 1.0917 1.3947 1.0918 1.0915 1.4461 1.4445 1.4419 1.1008 1.1006 1.1126 1.1006 1.1036 1.1167 1.104 1.1009 1.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 5 6 7 6 7 7 3 4 26 4 26 26 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 107.7015 108.1356 114.2263 106.4222 109.8356 110.1966 110.3156 110.024 70.912 123.6635 131.973 97.6679 119.4264 119.7071 120.8221 119.3834 119.9715 120.6396 119.3794 120.0442 120.5703 120.3196 119.5008 120.1794 120.3247 119.5111 120.164 119.7696 120.1201 120.1101 112.1236 112.0469 112.5174 110.036 110.0012 112.987 107.7091 108.0078 107.9308 110.2044 109.9572 113.1337 107.0623 107.4252 108.8464 110.108 110.4307 113.142 106.9671 108.8807 107.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 26 23 22 -1 180.5771 -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 5 5 5 6 6 6 7 7 7 2 2 5 5 6 6 1 1 1 3 3 3 4 4 4 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 23 23 23 27 27 27 19 19 19 27 27 27 19 19 19 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 3 4 26 3 4 26 3 4 26 8 9 8 9 8 9 18 24 25 18 24 25 18 24 25 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 165.4863 -54.6922 36.6925 50.8525 -169.326 -77.9413 -72.2239 67.5976 158.9823 -89.6963 87.8999 31.4193 -150.9844 148.3512 -34.0525 -101.2222 128.8061 10.0443 167.0803 37.1086 -81.6532 9.1955 -120.7762 120.462 177.9368 -1.2184 0.368 -178.7872 -177.9669 1.1451 -0.4049 178.7071 -0.1461 179.9918 179.0033 -0.8587 0.2202 -179.9591 -178.887 0.9336 -0.0339 -179.8922 179.8272 -0.0311 -0.0034 179.8549 -179.8229 0.0354 -175.5111 -57.0016 63.6821 56.8522 175.3617 -63.9547 57.08 174.8718 -63.1999 -175.5343 -57.7426 64.1858 -176.003 -58.0984 61.9081 56.5706 174.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0172641445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.80263 0.80561 0.81419 0.82378 0.82681 0.83472 0.83938 0.84035 0.85770 0.86130 0.87917 0.89321 0.90674 0.93708 0.97454 0.98270 0.98479 0.99170 1.03472 1.04813 1.06259 1.11222 1.13337 1.15672 1.19739 1.19895 1.21011 1.26300 1.26958 1.30288 1.30508 1.30619 1.30869 1.33305 1.33934 1.34883 1.36117 1.37641 1.40365 1.44196 1.49799 1.53472 1.57535 1.57773 1.57886 1.58421 1.60453 1.64978 1.65654 1.65940 1.66359 1.72561 1.73901 1.74994 1.77913 1.78031 1.80654 1.80950 1.81517 1.81681 1.82601 1.84343 1.84510 1.87489 1.88374 1.90889 1.91109 1.91634 1.92530 1.92831 1.93345 1.94036 1.94865 1.96545 1.98886 1.99048 1.99890 2.02286 2.02584 2.04098 2.05053 2.06685 2.07632 2.10522 2.12604 2.14545 2.15168 2.15888 2.17315 2.17474 2.20040 2.20683 2.21634 2.25624 2.29121 2.29444 2.30979 2.35566 2.36970 2.37266 2.37905 2.38332 2.41074 2.44256 2.44418 2.45195 2.50843 2.56801 2.57576 2.57718 2.59258 2.59397 2.66836 2.67132 2.68706 2.70608 2.76446 2.79216 2.79327 2.81717 2.82200 2.82981 2.83932 2.87335 2.87531 2.90520 2.93747 2.97031 2.97556 3.02351 3.02753 3.03731 3.03894 3.07081 3.09235 3.19644 3.22874 3.23064 3.25380 3.29332 3.29454 3.29746 3.47412 3.72143 2-A. -5.1100 0.5280 3.1953 6.0499 -80.3364 -70.4007 -77.6129 0.6363 -1.1007 -2.0451 -4.2197 5.7160 -1.4963 0.6363 -1.1007 -2.0451 -123.5041 5.4770 16.1977 -10.1141 -3.1096 -34.8011 14.8726 1.0244 7.5157 -0.5674 -5530.4646 -510.5360 -296.3052 -24.2485 -24.3793 1.4378 -9.9276 -3.6311 -7.6486 -899.8771 -971.7490 -140.8105 -9.4958 7.4166 7.2570 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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.2197,.4611,-2.2447;1.616,-.7353,-3.2573;2.7402,-.5711,-3.684;1.2067,-1.7952,-2.829;.2082,.4254,-2.1022;1.4144,1.3485,-2.7097;1.8996,.4069,-.9638;1.3232,-.3023,.0876;3.1413,1.0204,-.8149;1.997,-.39,1.3032;.3581,-.7946,-.0507;3.8072,.9279,.4046;3.5912,1.5555,-1.6545;3.2385,.2237,1.4657;1.547,-.9452,2.1285;4.7802,1.4084,.5238;3.7646,.1515,2.4194;-2.7772,-.2372,-3.0446;-3.1286,-1.3254,-3.9298;-3.7888,-2.0364,-3.4098;-3.6751,-.9386,-4.8034;-2.2428,-1.8869,-4.301;-1.9953,.777,-3.713;-2.5415,1.1634,-4.587;-1.8256,1.6302,-3.034;-1.0077,.4019,-4.0749;-2.1531,-.7057,-1.8322;-1.9637,.1419,-1.1507;-2.82,-1.4022,-1.301;-1.1927,-1.2451,-2.0133; 0.000000 1.616678 0.000000 2.334282 1.213607 0.000000 2.330750 1.214248 2.140312 0.000000 1.022049 2.159407 3.147330 2.540904 0.000000 1.020574 2.163877 2.528153 3.152766 1.635829 0.000000 1.451183 2.577787 3.010377 2.967850 2.038889 2.042092 0.000000 2.456212 3.385431 4.037898 3.278479 2.562787 3.249329 1.393060 0.000000 2.459650 3.372551 3.305335 3.965666 3.257953 2.584615 1.392983 2.422716 0.000000 3.730441 4.589377 5.045505 4.435536 3.932104 4.411926 2.404963 1.392647 2.790157 0.000000 2.670744 3.445027 4.350327 3.072524 2.391585 3.574773 2.157249 1.092205 3.409496 2.163966 0.000000 3.732522 4.580016 4.483497 4.963184 4.414619 3.949821 2.404721 2.789964 1.392500 2.412655 3.882049 0.000000 2.677773 3.423219 3.060373 4.276994 3.594768 2.427981 2.158204 3.410277 1.092506 3.882532 4.306774 2.163353 0.000000 4.230781 5.085213 5.234502 5.162260 4.685469 4.693280 2.780103 2.417538 2.417750 1.394408 3.410769 1.394728 3.410805 0.000000 4.605396 5.390309 5.945470 5.041301 4.644324 5.356001 3.393360 2.151461 3.881892 1.091745 2.486952 3.404216 4.974237 2.160294 0.000000 4.608661 5.376314 5.078012 5.854432 5.363353 4.667787 3.393234 3.881726 2.151461 3.404085 4.973783 1.091770 2.486007 2.160439 4.309073 0.000000 5.322248 6.134135 6.230812 6.154478 5.759140 5.767495 3.871630 3.406417 3.406503 2.159482 4.312827 2.159663 4.312489 1.091526 2.490983 2.490896 0.000000 4.135467 4.426398 5.564281 4.283160 3.199949 4.493934 5.159149 5.160232 6.448382 6.459088 4.370857 7.523813 6.760375 7.532878 6.779453 8.517970 8.532357 0.000000 4.993847 4.828208 5.922151 4.497534 4.188044 5.410800 6.089406 6.083147 7.383578 7.384540 5.242766 8.483455 7.657216 8.488347 7.662179 9.479350 9.487344 1.446115 0.000000 5.716586 5.561262 6.696980 5.034957 4.872999 6.246615 6.656591 6.432025 8.006473 7.641882 5.479259 9.001924 8.393301 8.846573 7.767485 10.038316 9.788743 2.096157 1.100822 0.000000 5.697730 5.516044 6.522510 5.335165 4.923057 5.959555 6.901403 7.022018 8.136851 8.352458 6.234998 9.305373 8.302713 9.404796 8.678749 10.265431 10.426161 2.095551 1.100597 1.777695 0.000000 4.661528 4.159974 5.190517 3.751574 4.023523 5.135602 5.792898 5.872546 7.042267 7.184974 5.101292 8.164997 7.272544 8.231333 7.522494 9.135675 9.241609 2.141449 1.112604 1.790801 1.789745 0.000000 3.548504 3.941568 4.923702 4.201281 2.752084 3.599903 4.781801 5.159660 5.902838 6.516377 4.628320 7.116623 6.004443 7.383683 7.045385 8.016082 8.436496 1.444482 2.398156 3.350136 2.636933 2.739186 0.000000 4.486151 4.759970 5.631995 5.088518 3.778825 4.382578 5.781237 6.239829 6.822240 7.596386 5.728825 8.079362 6.809051 8.421786 8.139994 8.932368 9.480480 2.096687 2.640217 3.630487 2.397977 3.078228 1.100635 0.000000 3.356102 4.182087 5.110234 4.579376 2.540915 3.268329 4.433868 4.836704 5.474161 6.124104 4.421356 6.636628 5.590213 6.918864 6.682688 7.506243 7.948328 2.095902 3.352016 4.176056 3.626306 3.761617 1.103642 1.772638 0.000000 2.883444 2.974111 3.891783 3.359087 2.317438 2.937018 4.258086 4.822371 5.312659 6.211235 4.414930 6.597362 5.323473 6.982893 6.842768 7.460646 8.063085 2.144991 2.739152 3.757968 3.072864 2.610608 1.116693 1.787322 1.805895 0.000000 3.592618 4.029569 5.233642 3.669987 2.632109 4.209082 4.291402 3.991575 5.660818 5.210904 3.080196 6.572372 6.175887 6.388215 5.425388 7.621726 7.336844 1.441898 2.394933 2.633448 3.346432 2.738337 2.400181 3.351642 2.647304 2.751112 0.000000 3.381244 4.245174 5.390055 4.076878 2.388136 3.911269 3.876940 3.540449 5.190984 4.689591 2.734607 6.028276 5.754102 5.823742 4.925483 7.063219 6.749777 2.095778 3.351602 3.630303 4.175875 3.757461 2.640047 3.631152 2.404344 3.087495 1.103959 0.000000 4.547644 4.893804 6.106092 4.324738 3.626567 5.242169 5.065673 4.505992 6.453092 5.568669 3.468817 7.228928 7.069404 6.855947 5.571446 8.306178 7.720877 2.097452 2.647948 2.405733 3.634894 3.093241 3.353607 4.178231 3.631479 3.772762 1.100906 1.772020 0.000000 2.963794 3.113856 4.325849 2.593302 2.181966 3.742779 3.659603 3.410573 5.035084 4.680202 2.541577 5.963742 5.554995 5.822065 4.974928 7.010956 6.795098 2.142488 2.725335 3.052240 3.747116 2.597789 2.760842 3.774161 3.116088 2.645258 1.116265 1.806190 1.783254 0.000000 C9H18BN2(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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:-.2457,-1.1103,.0518;.1633,-1.6777,-1.4058;-.5321,-2.6283,-1.6982;.3948,-.7555,-2.161;.5016,-.4866,.3634;-.259,-1.8939,.7055;-1.5165,-.4102,.0831;-1.5479,.962,-.1549;-2.6928,-1.1241,.3002;-2.7723,1.6255,-.1674;-.6189,1.5046,-.3431;-3.9122,-.4519,.2866;-2.6551,-2.2035,.4647;-3.9562,.9224,.0532;-2.7992,2.7009,-.3536;-4.8354,-1.0092,.4572;-4.9142,1.4454,.0409;3.5524,.4742,.4587;4.4836,.337,-.6391;4.8211,1.3299,-.9737;5.3711,-.2256,-.3118;4.0471,-.1913,-1.5156;3.1595,-.8052,1.002;4.0471,-1.3682,1.3288;2.524,-.6574,1.8921;2.6102,-1.4433,.2685;2.4208,1.2966,.1091;1.7687,1.4387,.9885;2.7556,2.2964,-.2076;1.8132,.8744,-.7267; 1.9376255 0.3471281 0.3180149 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 1 0.7540 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 N B H H H H C C C C H C H C H H H N C H H H C H H H C H H H 14 11 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01499 0.20139 -0.00636 -0.00619 0.00603 0.00118 0.05659 0.00419 0.00411 -0.00282 -0.00037 -0.00260 -0.00027 0.00505 0.00023 0.00019 -0.00039 0.00833 0.00034 0.00018 0.00004 0.00054 0.03413 -0.00015 -0.00014 -0.00037 0.00036 0.00003 0.00020 0.00053 -4.84206 288.86155 -28.44734 -27.65079 26.96882 5.29524 63.61337 4.71262 4.61947 -3.16637 -1.64396 -2.92555 -1.21030 5.67224 1.00782 0.85981 -1.75630 2.69020 0.38162 0.82681 0.15871 2.41311 38.37137 -0.65584 -0.60916 -1.65549 0.40921 0.13612 0.88564 2.38122 -1.72777 103.07298 -10.15072 -9.86649 9.62314 1.88947 22.69883 1.68158 1.64834 -1.12984 -0.58660 -1.04391 -0.43186 2.02400 0.35961 0.30680 -0.62669 0.95993 0.13617 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0.015846173 0.035376775 0.010802716 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7539 0.7539 0.7538 0.7539 0.7539 0.7538 0.7538 0.7538 0.7537 0.7537 0.7538 0.7536 0.7537 0.7535 0.7537 0.7537 0.7535 0.7535 0.7535 0.7536 0.7535 0.7535 0.7535 0.7535 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7535 0.7535 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 open 1 1 1 -487.559202294288 -487.559204373562 -0.000002079274 -487.559204502042 -0.000000128480 -487.559204505651 -0.000000003609 -487.559204506361 -0.000000000710 -487.559204506442 -0.000000000081 -487.559204506459 -0.000000000017 -487.559204506463 -0.000000000004 -487.559204506 8 0.7534 4.818280925857e+02 -2.451323685375e+03 8.192733907445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572711170 LenY= 1572637829 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. 0.7534 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N B H H H H C C C C H C H C H H H N C H H H C H H H C H H H 14 11 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01386 0.19804 -0.00564 -0.00557 0.00345 0.00264 0.05718 0.00392 0.00382 -0.00271 -0.00033 -0.00264 -0.00030 0.00482 0.00022 0.00021 -0.00037 0.00308 -0.00008 0.00006 0.00002 0.00022 0.01140 0.00000 -0.00004 -0.00035 -0.00007 0.00011 0.00004 0.00016 -4.47906 284.05816 -25.22748 -24.89308 15.40860 11.79538 64.28676 4.40544 4.29100 -3.04195 -1.46197 -2.96592 -1.34172 5.42283 1.00191 0.93379 -1.65216 0.99550 -0.08956 0.26221 0.10239 0.97635 12.81539 0.01603 -0.17966 -1.56615 -0.07557 0.50798 0.17000 0.70336 -1.59824 101.35902 -9.00179 -8.88247 5.49817 4.20888 22.93911 1.57197 1.53114 -1.08545 -0.52167 -1.05831 -0.47876 1.93500 0.35751 0.33320 -0.58953 0.35522 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0.566 1.186 -0.625 0.202 0.423 -0.584 0.189 0.396 12 C 13 0.5184 0.2655 0.8129 -0.3901 0.9193 -0.0515 0.761 0.2905 -0.5801 -0.0031 -0.0011 0.0042 -1.665 -0.594 2.259 -0.594 -0.212 0.806 -0.555 -0.198 0.753 13 H 1 0.4705 0.8614 -0.1914 0.8776 -0.4793 2.0E-4 0.0916 0.1681 0.9815 -0.0144 -0.0104 0.0248 -1.932 -1.397 3.329 -0.69 -0.498 1.188 -0.645 -0.466 1.111 14 C 13 0.0549 -0.1801 0.9821 0.6654 0.7399 0.0985 0.7444 -0.6481 -0.1605 -0.0011 -6.0E-4 0.0017 -0.603 -0.32 0.923 -0.215 -0.114 0.329 -0.201 -0.107 0.308 15 H 1 0.351 0.3424 0.8715 0.2105 0.8781 -0.4297 0.9124 -0.3342 -0.2362 -0.0011 -6.0E-4 0.0018 -0.598 -0.338 0.936 -0.213 -0.121 0.334 -0.2 -0.113 0.312 16 H 1 0.4695 0.8619 -0.1917 0.1492 0.1366 0.9793 0.8702 -0.4884 -0.0644 -0.0023 -5.0E-4 0.0028 -1.248 -0.246 1.494 -0.445 -0.088 0.533 -0.416 -0.082 0.498 17 H 1 -0.1686 0.7072 -0.6867 0.8504 -0.2478 -0.4641 0.4983 0.6622 0.5596 -0.0073 -0.0064 0.0138 -0.283 -0.248 0.531 -0.101 -0.088 0.189 -0.094 -0.083 0.177 18 N 14 -0.4425 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0.0046 -1.779 -0.656 2.434 -0.635 -0.234 0.869 -0.593 -0.219 0.812 25 H 1 -0.4856 -0.47 0.7371 -0.5295 0.829 0.1798 0.6956 0.303 0.6514 -0.0117 -0.0105 0.0222 -6.235 -5.601 11.836 -2.225 -1.999 4.223 -2.08 -1.868 3.948 26 H 1 0.7623 -0.1228 -0.6354 0.4368 -0.6269 0.6451 0.4775 0.7694 0.4243 -0.0025 -0.0018 0.0043 -0.335 -0.243 0.578 -0.12 -0.087 0.206 -0.112 -0.081 0.193 27 C 13 -0.0292 -0.5441 0.8385 0.9577 -0.2556 -0.1325 0.2864 0.7991 0.5286 -0.002 -0.0014 0.0034 -1.08 -0.732 1.812 -0.385 -0.261 0.647 -0.36 -0.244 0.605 28 H 1 -0.5251 0.0908 0.8462 0.7301 -0.4629 0.5027 0.4374 0.8817 0.1768 -0.0013 -0.0011 0.0024 -0.686 -0.581 1.266 -0.245 -0.207 0.452 -0.229 -0.194 0.422 29 H 1 PT19253.600S 2025-06-19T11:04:36.000 -14.53532 -14.43330 -10.36678 -10.32592 -10.32563 -10.32406 -10.32380 -10.32372 -10.31918 -10.31849 -10.31185 -6.81152 -1.07566 -1.01880 -0.96532 -0.86351 -0.85134 -0.80151 -0.79590 -0.73196 -0.71878 -0.67988 -0.64681 -0.64289 -0.62232 -0.58951 -0.55904 -0.55829 -0.55723 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1.38769 1.41788 1.47365 1.52334 1.56441 1.56970 1.58009 1.58248 1.58423 1.61561 1.62412 1.62657 1.64836 1.72855 1.73247 1.73913 1.74591 1.75331 1.80979 1.81265 1.81657 1.82078 1.82778 1.84120 1.84749 1.85029 1.87450 1.87701 1.88044 1.88999 1.89614 1.90548 1.92346 1.93081 1.93374 1.93998 1.95703 1.97275 1.97716 2.00610 2.02670 2.03659 2.04518 2.05420 2.06584 2.07372 2.08880 2.09330 2.10775 2.11833 2.17271 2.19400 2.20698 2.21265 2.23114 2.25379 2.26972 2.28170 2.31768 2.32538 2.36047 2.37039 2.37124 2.37460 2.38569 2.40404 2.41602 2.45329 2.47065 2.50322 2.51703 2.51959 2.59307 2.59753 2.67447 2.68470 2.68702 2.70764 2.71677 2.71725 2.71920 2.75298 2.78895 2.79616 2.79940 2.81637 2.84363 2.91209 2.94115 2.94713 2.96391 2.96737 2.97365 2.97720 2.99768 3.03618 3.09939 3.20161 3.22164 3.22971 3.24940 3.26132 3.28177 3.30588 3.50839 3.72757 -14.53574 -14.43322 -10.36617 -10.32564 -10.32535 -10.32405 -10.32394 -10.32386 -10.31889 -10.31820 -10.31183 -6.80434 -1.07427 -1.01860 -0.96484 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1.13630 1.14949 1.17959 1.19544 1.22190 1.24464 1.26606 1.27035 1.27830 1.30257 1.30781 1.33027 1.33668 1.34636 1.36386 1.37783 1.38785 1.42573 1.48069 1.53421 1.56466 1.57014 1.58254 1.58384 1.59881 1.61578 1.62415 1.62737 1.65242 1.72877 1.73266 1.73953 1.74677 1.75420 1.81075 1.81309 1.81677 1.82208 1.82846 1.84193 1.84775 1.85083 1.87542 1.87810 1.88147 1.89750 1.90198 1.90611 1.92571 1.93181 1.93392 1.94603 1.95942 1.97364 1.97881 2.00776 2.02839 2.03792 2.04542 2.05436 2.06682 2.07459 2.08929 2.09360 2.11231 2.12330 2.17303 2.19524 2.20823 2.21302 2.23168 2.25672 2.26986 2.28191 2.31880 2.32687 2.36143 2.37074 2.37175 2.37500 2.38694 2.40507 2.41644 2.45340 2.47140 2.50350 2.51741 2.51972 2.59487 2.59895 2.67517 2.68629 2.69428 2.70917 2.71686 2.71731 2.71931 2.76163 2.78913 2.79630 2.79952 2.81654 2.84482 2.91266 2.94130 2.94748 2.96408 2.96754 2.97387 2.97772 2.99790 3.03708 3.10032 3.20179 3.22184 3.22992 3.24966 3.26141 3.28231 3.30624 3.50867 3.72802 2-A. -7.88494745e-01 7.22776107e-01 1.47190236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0042 1.8371 3.7412 4.6247 -69.4034 -76.5991 -86.1694 0.3318 -2.3383 -10.9662 7.9872 0.7916 -8.7788 0.3318 -2.3383 -10.9662 -33.7089 30.9043 24.8961 -12.5501 -1.5962 -4.2225 8.3474 10.1758 19.4852 -4.3443 -3609.1343 -700.7097 -344.2470 -43.9931 -69.8458 19.6497 -71.9625 7.9655 -40.6976 -722.6535 -755.8012 -191.3104 -53.3024 1.9027 3.1573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -487.5592045 0.753415 0. 0.750009 9.126E-9 2.017E-6 0.3007062,0.4803615,-0.7810676,6.7317433,5.7978027,-5.4096603 C01 [X(C9H18B1N2)] -0.168394 1.2041003 1.353666 0.000000315 0.000001906 0.000005148 -0.000003529 0.000000948 -0.000001208 0.000001988 -0.000003306 0.000001389 0.000003977 -0.000002527 -0.000000202 0.000001575 0.000003050 -0.000000413 0.000000935 -0.000000505 -0.000000396 -0.000003288 -0.000003665 -0.000000417 -0.000000521 0.000000546 0.000000187 0.000001760 0.000000655 0.000002872 0.000000599 -0.000000783 0.000000280 -0.000000633 0.000000756 -0.000000021 0.000000164 -0.000000372 -0.000001455 0.000000225 -0.000000620 0.000000864 -0.000003100 -0.000000033 0.000002026 -0.000002142 0.000000549 0.000000360 -0.000000476 -0.000000927 0.000001872 -0.000001348 -0.000000055 0.000001253 0.000001183 -0.000001838 0.000003618 0.000001508 0.000001317 -0.000003617 0.000000334 0.000001868 -0.000000652 0.000001453 0.000000750 -0.000000332 0.000000431 -0.000000437 -0.000001161 0.000000276 -0.000001145 0.000000711 0.000000874 -0.000001143 -0.000000214 0.000000580 -0.000000032 -0.000001505 0.000002976 -0.000000001 -0.000000742 -0.000006613 0.000007391 -0.000004644 0.000001217 -0.000000059 -0.000000560 0.000000191 0.000000639 -0.000002945 -0.000000911 -0.000002925 -0.000000096 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.2197,.4611,-2.2447;1.616,-.7353,-3.2573;2.7402,-.5711,-3.684;1.2067,-1.7952,-2.829;.2082,.4254,-2.1022;1.4144,1.3485,-2.7097;1.8996,.4069,-.9638;1.3232,-.3023,.0876;3.1413,1.0204,-.8149;1.997,-.39,1.3032;.3581,-.7946,-.0507;3.8072,.9279,.4045;3.5912,1.5555,-1.6545;3.2385,.2237,1.4657;1.547,-.9452,2.1285;4.7802,1.4084,.5238;3.7646,.1515,2.4194;-2.7772,-.2372,-3.0446;-3.1286,-1.3254,-3.9298;-3.7888,-2.0364,-3.4098;-3.6751,-.9386,-4.8034;-2.2428,-1.8869,-4.301;-1.9953,.777,-3.713;-2.5415,1.1634,-4.587;-1.8256,1.6302,-3.034;-1.0077,.4019,-4.0749;-2.1531,-.7057,-1.8322;-1.9637,.1419,-1.1507;-2.82,-1.4022,-1.301;-1.1927,-1.2451,-2.0133; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C9H18BN2)] 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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.2197,.4611,-2.2447;1.616,-.7353,-3.2573;2.7402,-.5711,-3.684;1.2067,-1.7952,-2.829;.2082,.4254,-2.1022;1.4144,1.3485,-2.7097;1.8996,.4069,-.9638;1.3232,-.3023,.0876;3.1413,1.0204,-.8149;1.997,-.39,1.3032;.3581,-.7946,-.0507;3.8072,.9279,.4046;3.5912,1.5555,-1.6545;3.2385,.2237,1.4657;1.547,-.9452,2.1285;4.7802,1.4084,.5238;3.7646,.1515,2.4194;-2.7772,-.2372,-3.0446;-3.1286,-1.3254,-3.9298;-3.7888,-2.0364,-3.4098;-3.6751,-.9386,-4.8034;-2.2428,-1.8869,-4.301;-1.9953,.777,-3.713;-2.5415,1.1634,-4.587;-1.8256,1.6302,-3.034;-1.0077,.4019,-4.0749;-2.1531,-.7057,-1.8322;-1.9637,.1419,-1.1507;-2.82,-1.4022,-1.301;-1.1927,-1.2451,-2.0133; 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 14 11 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 3 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_a_TMA.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 1 1 1 1 2 2 2 7 7 8 8 9 9 10 10 12 12 14 18 18 18 19 19 19 23 23 23 27 27 27 2 5 6 7 3 4 26 8 9 10 11 12 13 14 15 14 16 17 19 23 27 20 21 22 24 25 26 28 29 30 1.6167 1.022 1.0206 1.4512 1.2136 1.2142 2.9741 1.3931 1.393 1.3926 1.0922 1.3925 1.0925 1.3944 1.0917 1.3947 1.0918 1.0915 1.4461 1.4445 1.4419 1.1008 1.1006 1.1126 1.1006 1.1036 1.1167 1.104 1.1009 1.1163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 5 6 7 6 7 7 3 4 26 4 26 26 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 107.7015 108.1356 114.2263 106.4222 109.8356 110.1966 110.3156 110.024 70.912 123.6635 131.973 97.6679 119.4264 119.7071 120.8221 119.3834 119.9715 120.6396 119.3794 120.0442 120.5703 120.3196 119.5008 120.1794 120.3247 119.5111 120.164 119.7696 120.1201 120.1101 112.1236 112.0469 112.5174 110.036 110.0012 112.987 107.7091 108.0078 107.9308 110.2044 109.9572 113.1337 107.0623 107.4252 108.8464 110.108 110.4307 113.142 106.9671 108.8807 107.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 2 2 26 26 23 23 22 22 -1 -2 180.5771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 144.8576 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 5 5 5 6 6 6 7 7 7 2 2 5 5 6 6 1 1 1 3 3 3 4 4 4 1 1 9 9 1 1 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 23 23 23 27 27 27 19 19 19 27 27 27 19 19 19 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 3 4 26 3 4 26 3 4 26 8 9 8 9 8 9 18 24 25 18 24 25 18 24 25 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 165.4863 -54.6922 36.6925 50.8525 -169.326 -77.9413 -72.2239 67.5976 158.9823 -89.6963 87.8999 31.4193 -150.9844 148.3512 -34.0525 -101.2222 128.8061 10.0443 167.0803 37.1086 -81.6532 9.1955 -120.7762 120.462 177.9368 -1.2184 0.368 -178.7872 -177.9669 1.1451 -0.4049 178.7071 -0.1461 179.9918 179.0033 -0.8587 0.2202 -179.9591 -178.887 0.9336 -0.0339 -179.8922 179.8272 -0.0311 -0.0034 179.8549 -179.8229 0.0354 -175.5111 -57.0016 63.6821 56.8522 175.3617 -63.9547 57.08 174.8718 -63.1999 -175.5343 -57.7426 64.1858 -176.003 -58.0984 61.9081 56.5706 174.4753 -65.5183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00064 0.00092 0.00171 0.00217 0.00323 0.00478 0.00535 0.00776 0.00951 0.01698 0.01764 0.01794 0.01881 0.01968 0.02088 0.02364 0.02530 0.02741 0.03018 0.03047 0.03160 0.03777 0.04110 0.04532 0.05454 0.05632 0.05853 0.06104 0.06212 0.06346 0.06496 0.07277 0.08791 0.10542 0.11019 0.11288 0.11471 0.11715 0.12145 0.12226 0.12552 0.12711 0.13435 0.15626 0.15948 0.16280 0.16917 0.17108 0.18563 0.19126 0.19621 0.19683 0.20155 0.21864 0.23207 0.23421 0.24458 0.30216 0.30463 0.30633 0.31103 0.33400 0.33479 0.34142 0.34225 0.34285 0.34371 0.34735 0.36309 0.36546 0.36591 0.36679 0.36789 0.38762 0.39328 0.39859 0.43537 0.44462 0.44797 0.45288 0.49688 0.49872 0.53385 Angle between quadratic step and forces= 81.62 degrees. 1 2 0.00078150 0.00000053 0.00000014 0.00000001 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 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 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 3.05508 1.93139 1.92860 2.74234 2.29338 2.29460 5.62026 2.63250 2.63236 2.63172 2.06397 2.63144 2.06454 2.63505 2.06310 2.63565 2.06315 2.06269 2.73276 2.72967 2.72479 2.08025 2.07983 2.10252 2.07990 2.08558 2.11024 2.08618 2.08041 2.10944 1.87975 1.88732 1.99363 1.85742 1.91699 1.92329 1.92537 1.92028 1.23765 2.15834 2.30336 1.70463 2.08438 2.08928 2.10874 2.08363 2.09390 2.10556 2.08356 2.09517 2.10435 2.09997 2.08568 2.09753 2.10006 2.08586 2.09726 2.09037 2.09649 2.09632 1.95693 1.95559 1.96380 1.92049 1.91988 1.97200 1.87988 1.88509 1.88375 1.92343 1.91911 1.97456 1.86859 1.87492 1.89973 1.92175 1.92738 1.97470 1.86693 1.90033 1.86893 3.15166 2.52824 2.88828 -0.95456 0.64040 0.88754 -2.95530 -1.36033 -1.26054 1.17980 2.77476 -1.56550 1.53414 0.54837 -2.63517 2.58922 -0.59433 -1.76666 2.24809 0.17531 2.91610 0.64767 -1.42512 0.16049 -2.10794 2.10246 3.10558 -0.02127 0.00642 -3.12043 -3.10611 0.01999 -0.00707 3.11903 -0.00255 3.14145 3.12420 -0.01499 0.00384 -3.14088 -3.12217 0.01630 -0.00059 -3.13971 3.13858 -0.00054 -0.00006 3.13906 -3.13850 0.00062 -3.06325 -0.99487 1.11146 0.99226 3.06064 -1.11622 0.99623 3.05209 -1.10305 -3.06365 -1.00780 1.12025 -3.07183 -1.01401 1.08050 0.98734 3.04517 -1.14351 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 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-0.00030 -0.00045 -0.00105 -0.00022 -0.00037 -0.00097 0.00007 0.00007 0.00022 0.00022 0.00018 0.00018 -0.00086 -0.00093 -0.00080 -0.00075 -0.00081 -0.00068 -0.00056 -0.00063 -0.00050 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00006 -0.00004 -0.00001 -0.00005 -0.00003 -0.00001 3.05512 1.93139 1.92861 2.74233 2.29340 2.29459 5.61937 2.63250 2.63236 2.63172 2.06397 2.63144 2.06454 2.63505 2.06310 2.63566 2.06315 2.06269 2.73276 2.72966 2.72479 2.08025 2.07982 2.10252 2.07990 2.08559 2.11026 2.08618 2.08041 2.10943 1.87986 1.88725 1.99361 1.85738 1.91703 1.92328 1.92532 1.92032 1.23776 2.15824 2.30403 1.70407 2.08439 2.08927 2.10875 2.08363 2.09389 2.10557 2.08356 2.09517 2.10435 2.09998 2.08568 2.09753 2.10006 2.08587 2.09726 2.09038 2.09649 2.09631 1.95691 1.95560 1.96380 1.92048 1.91988 1.97201 1.87988 1.88509 1.88375 1.92342 1.91912 1.97457 1.86858 1.87490 1.89975 1.92175 1.92735 1.97471 1.86696 1.90028 1.86896 3.15186 2.52859 2.88795 -0.95504 0.63933 0.88724 -2.95575 -1.36138 -1.26076 1.17943 2.77380 -1.56543 1.53421 0.54859 -2.63496 2.58940 -0.59414 -1.76752 2.24716 0.17451 2.91535 0.64685 -1.42580 0.15993 -2.10857 2.10196 3.10558 -0.02127 0.00642 -3.12043 -3.10611 0.01999 -0.00706 3.11903 -0.00254 3.14144 3.12421 -0.01499 0.00383 -3.14088 -3.12218 0.01629 -0.00061 -3.13972 3.13858 -0.00054 -0.00005 3.13907 -3.13850 0.00061 -3.06324 -0.99487 1.11147 0.99226 3.06063 -1.11622 0.99622 3.05205 -1.10304 -3.06366 -1.00782 1.12027 -3.07189 -1.01404 1.08049 0.98729 3.04514 -1.14352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003089 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.571655e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 258 A 258 426 270 46 45 662.6832328489 30 30 30 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 -0.0202353101 0.000000 1.616678 0.000000 2.334282 1.213607 0.000000 2.330750 1.214248 2.140312 0.000000 1.022049 2.159407 3.147330 2.540904 0.000000 1.020574 2.163877 2.528153 3.152766 1.635829 0.000000 1.451183 2.577787 3.010377 2.967850 2.038889 2.042092 0.000000 2.456212 3.385431 4.037898 3.278479 2.562787 3.249329 1.393060 0.000000 2.459650 3.372551 3.305335 3.965666 3.257953 2.584615 1.392983 2.422716 0.000000 3.730441 4.589377 5.045505 4.435536 3.932104 4.411926 2.404963 1.392647 2.790157 0.000000 2.670744 3.445027 4.350327 3.072524 2.391585 3.574773 2.157249 1.092205 3.409496 2.163966 0.000000 3.732522 4.580016 4.483497 4.963184 4.414619 3.949821 2.404721 2.789964 1.392500 2.412655 3.882049 0.000000 2.677773 3.423219 3.060373 4.276994 3.594768 2.427981 2.158204 3.410277 1.092506 3.882532 4.306774 2.163353 0.000000 4.230781 5.085213 5.234502 5.162260 4.685469 4.693280 2.780103 2.417538 2.417750 1.394408 3.410769 1.394728 3.410805 0.000000 4.605396 5.390309 5.945470 5.041301 4.644324 5.356001 3.393360 2.151461 3.881892 1.091745 2.486952 3.404216 4.974237 2.160294 0.000000 4.608661 5.376314 5.078012 5.854432 5.363353 4.667787 3.393234 3.881726 2.151461 3.404085 4.973783 1.091770 2.486007 2.160439 4.309073 0.000000 5.322248 6.134135 6.230812 6.154478 5.759140 5.767495 3.871630 3.406417 3.406503 2.159482 4.312827 2.159663 4.312489 1.091526 2.490983 2.490896 0.000000 4.135467 4.426398 5.564281 4.283160 3.199949 4.493934 5.159149 5.160232 6.448382 6.459088 4.370857 7.523813 6.760375 7.532878 6.779453 8.517970 8.532357 0.000000 4.993847 4.828208 5.922151 4.497534 4.188044 5.410800 6.089406 6.083147 7.383578 7.384540 5.242766 8.483455 7.657216 8.488347 7.662179 9.479350 9.487344 1.446115 0.000000 5.716586 5.561262 6.696980 5.034957 4.872999 6.246615 6.656591 6.432025 8.006473 7.641882 5.479259 9.001924 8.393301 8.846573 7.767485 10.038316 9.788743 2.096157 1.100822 0.000000 5.697730 5.516044 6.522510 5.335165 4.923057 5.959555 6.901403 7.022018 8.136851 8.352458 6.234998 9.305373 8.302713 9.404796 8.678749 10.265431 10.426161 2.095551 1.100597 1.777695 0.000000 4.661528 4.159974 5.190517 3.751574 4.023523 5.135602 5.792898 5.872546 7.042267 7.184974 5.101292 8.164997 7.272544 8.231333 7.522494 9.135675 9.241609 2.141449 1.112604 1.790801 1.789745 0.000000 3.548504 3.941568 4.923702 4.201281 2.752084 3.599903 4.781801 5.159660 5.902838 6.516377 4.628320 7.116623 6.004443 7.383683 7.045385 8.016082 8.436496 1.444482 2.398156 3.350136 2.636933 2.739186 0.000000 4.486151 4.759970 5.631995 5.088518 3.778825 4.382578 5.781237 6.239829 6.822240 7.596386 5.728825 8.079362 6.809051 8.421786 8.139994 8.932368 9.480480 2.096687 2.640217 3.630487 2.397977 3.078228 1.100635 0.000000 3.356102 4.182087 5.110234 4.579376 2.540915 3.268329 4.433868 4.836704 5.474161 6.124104 4.421356 6.636628 5.590213 6.918864 6.682688 7.506243 7.948328 2.095902 3.352016 4.176056 3.626306 3.761617 1.103642 1.772638 0.000000 2.883444 2.974111 3.891783 3.359087 2.317438 2.937018 4.258086 4.822371 5.312659 6.211235 4.414930 6.597362 5.323473 6.982893 6.842768 7.460646 8.063085 2.144991 2.739152 3.757968 3.072864 2.610608 1.116693 1.787322 1.805895 0.000000 3.592618 4.029569 5.233642 3.669987 2.632109 4.209082 4.291402 3.991575 5.660818 5.210904 3.080196 6.572372 6.175887 6.388215 5.425388 7.621726 7.336844 1.441898 2.394933 2.633448 3.346432 2.738337 2.400181 3.351642 2.647304 2.751112 0.000000 3.381244 4.245174 5.390055 4.076878 2.388136 3.911269 3.876940 3.540449 5.190984 4.689591 2.734607 6.028276 5.754102 5.823742 4.925483 7.063219 6.749777 2.095778 3.351602 3.630303 4.175875 3.757461 2.640047 3.631152 2.404344 3.087495 1.103959 0.000000 4.547644 4.893804 6.106092 4.324738 3.626567 5.242169 5.065673 4.505992 6.453092 5.568669 3.468817 7.228928 7.069404 6.855947 5.571446 8.306178 7.720877 2.097452 2.647948 2.405733 3.634894 3.093241 3.353607 4.178231 3.631479 3.772762 1.100906 1.772020 0.000000 2.963794 3.113856 4.325849 2.593302 2.181966 3.742779 3.659603 3.410573 5.035084 4.680202 2.541577 5.963742 5.554995 5.822065 4.974928 7.010956 6.795098 2.142488 2.725335 3.052240 3.747116 2.597789 2.760842 3.774161 3.116088 2.645258 1.116265 1.806190 1.783254 0.000000 C9H18BN2(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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:-.2457,-1.1103,.0518;.1633,-1.6777,-1.4058;-.5321,-2.6283,-1.6982;.3948,-.7555,-2.161;.5016,-.4866,.3634;-.259,-1.8939,.7055;-1.5165,-.4102,.0831;-1.5479,.962,-.1549;-2.6928,-1.1241,.3002;-2.7723,1.6255,-.1674;-.6189,1.5046,-.3431;-3.9122,-.4519,.2866;-2.6551,-2.2035,.4647;-3.9562,.9224,.0532;-2.7992,2.7009,-.3536;-4.8354,-1.0092,.4572;-4.9142,1.4454,.0409;3.5524,.4742,.4587;4.4836,.337,-.6391;4.8211,1.3299,-.9737;5.3711,-.2256,-.3118;4.0471,-.1913,-1.5156;3.1595,-.8052,1.002;4.0471,-1.3682,1.3288;2.524,-.6574,1.8921;2.6102,-1.4433,.2685;2.4208,1.2966,.1091;1.7687,1.4387,.9885;2.7556,2.2964,-.2076;1.8132,.8744,-.7267; 1.9376255 0.3471281 0.3180149 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -487.559204506466 -487.559204506 1 0.7534 4.818280917531e+02 -2.451323684143e+03 8.192733903443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572711170 LenY= 1572637829 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. 0.7534 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.08D-14 1.08D-09 XBig12= 1.50D+02 4.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.08D-14 1.08D-09 XBig12= 1.52D+01 9.64D-01. 90 vectors produced by pass 2 Test12= 2.08D-14 1.08D-09 XBig12= 2.79D-01 9.96D-02. 90 vectors produced by pass 3 Test12= 2.08D-14 1.08D-09 XBig12= 3.82D-03 6.66D-03. 90 vectors produced by pass 4 Test12= 2.08D-14 1.08D-09 XBig12= 3.24D-05 7.42D-04. 90 vectors produced by pass 5 Test12= 2.08D-14 1.08D-09 XBig12= 3.07D-07 6.27D-05. 90 vectors produced by pass 6 Test12= 2.08D-14 1.08D-09 XBig12= 3.08D-09 5.21D-06. 41 vectors produced by pass 7 Test12= 2.08D-14 1.08D-09 XBig12= 2.47D-11 3.90D-07. 5 vectors produced by pass 8 Test12= 2.08D-14 1.08D-09 XBig12= 1.87D-13 3.07D-08. 3 vectors produced by pass 9 Test12= 2.08D-14 1.08D-09 XBig12= 1.77D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.86 Bohr**3. 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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) 0 2-A -487.5592045 0.753415 0. 0.750009 2.631E-9 2.018E-6 0.2625657 0.2776406 -487.2815639 -487.2806197 -487.3431373 0.300711,0.4803555,-0.7810666,6.7317462,5.7978124,-5.4096591 C01 [X(C9H18B1N2)] -0.1683929 1.2041006 1.3536669 -0.2418624 0.018514 0.0480967 -0.0707933 -0.3380566 -0.3726888 -0.1077392 -0.2007211 -0.6067459 -0.0709211 0.0273236 -0.509384 0.1741684 0.2795705 0.361282 -0.3527406 0.1213545 -0.190509 -0.3111482 -0.005788 0.1846238 -0.0947431 -0.1273271 -0.0275889 0.0166464 -0.0259446 -0.0307622 -0.1095542 -0.0342644 0.0926792 -0.0745425 -0.2445398 -0.0337606 0.1303074 0.1327426 -0.0865738 0.3451561 0.0356306 0.0859693 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AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.2197,.4611,-2.2447;1.616,-.7353,-3.2573;2.7402,-.5711,-3.684;1.2067,-1.7952,-2.829;.2082,.4254,-2.1022;1.4144,1.3485,-2.7097;1.8996,.4069,-.9638;1.3232,-.3023,.0876;3.1413,1.0204,-.8149;1.997,-.39,1.3032;.3581,-.7946,-.0507;3.8072,.9279,.4045;3.5912,1.5555,-1.6545;3.2385,.2237,1.4657;1.547,-.9452,2.1285;4.7802,1.4084,.5238;3.7646,.1515,2.4194;-2.7772,-.2372,-3.0446;-3.1286,-1.3254,-3.9298;-3.7888,-2.0364,-3.4098;-3.6751,-.9386,-4.8034;-2.2428,-1.8869,-4.301;-1.9953,.777,-3.713;-2.5415,1.1634,-4.587;-1.8256,1.6302,-3.034;-1.0077,.4019,-4.0749;-2.1531,-.7057,-1.8322;-1.9637,.1419,-1.1507;-2.82,-1.4022,-1.301;-1.1927,-1.2451,-2.0133; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C9H18BN2)] 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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:1.2197,.4611,-2.2447;1.616,-.7353,-3.2573;2.7402,-.5711,-3.684;1.2067,-1.7952,-2.829;.2082,.4254,-2.1022;1.4144,1.3485,-2.7097;1.8996,.4069,-.9638;1.3232,-.3023,.0876;3.1413,1.0204,-.8149;1.997,-.39,1.3032;.3581,-.7946,-.0507;3.8072,.9279,.4046;3.5912,1.5555,-1.6545;3.2385,.2237,1.4657;1.547,-.9452,2.1285;4.7802,1.4084,.5238;3.7646,.1515,2.4194;-2.7772,-.2372,-3.0446;-3.1286,-1.3254,-3.9298;-3.7888,-2.0364,-3.4098;-3.6751,-.9386,-4.8034;-2.2428,-1.8869,-4.301;-1.9953,.777,-3.713;-2.5415,1.1634,-4.587;-1.8256,1.6302,-3.034;-1.0077,.4019,-4.0749;-2.1531,-.7057,-1.8322;-1.9637,.1419,-1.1507;-2.82,-1.4022,-1.301;-1.1927,-1.2451,-2.0133; chk=NH2Ph_BH2_a_TMA.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 14 11 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 3 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 624 A 624 918 702 46 45 662.6832328489 30 30 30 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 -0.0202353101 0.000000 1.616678 0.000000 2.334282 1.213607 0.000000 2.330750 1.214248 2.140312 0.000000 1.022049 2.159407 3.147330 2.540904 0.000000 1.020574 2.163877 2.528153 3.152766 1.635829 0.000000 1.451183 2.577787 3.010377 2.967850 2.038889 2.042092 0.000000 2.456212 3.385431 4.037898 3.278479 2.562787 3.249329 1.393060 0.000000 2.459650 3.372551 3.305335 3.965666 3.257953 2.584615 1.392983 2.422716 0.000000 3.730441 4.589377 5.045505 4.435536 3.932104 4.411926 2.404963 1.392647 2.790157 0.000000 2.670744 3.445027 4.350327 3.072524 2.391585 3.574773 2.157249 1.092205 3.409496 2.163966 0.000000 3.732522 4.580016 4.483497 4.963184 4.414619 3.949821 2.404721 2.789964 1.392500 2.412655 3.882049 0.000000 2.677773 3.423219 3.060373 4.276994 3.594768 2.427981 2.158204 3.410277 1.092506 3.882532 4.306774 2.163353 0.000000 4.230781 5.085213 5.234502 5.162260 4.685469 4.693280 2.780103 2.417538 2.417750 1.394408 3.410769 1.394728 3.410805 0.000000 4.605396 5.390309 5.945470 5.041301 4.644324 5.356001 3.393360 2.151461 3.881892 1.091745 2.486952 3.404216 4.974237 2.160294 0.000000 4.608661 5.376314 5.078012 5.854432 5.363353 4.667787 3.393234 3.881726 2.151461 3.404085 4.973783 1.091770 2.486007 2.160439 4.309073 0.000000 5.322248 6.134135 6.230812 6.154478 5.759140 5.767495 3.871630 3.406417 3.406503 2.159482 4.312827 2.159663 4.312489 1.091526 2.490983 2.490896 0.000000 4.135467 4.426398 5.564281 4.283160 3.199949 4.493934 5.159149 5.160232 6.448382 6.459088 4.370857 7.523813 6.760375 7.532878 6.779453 8.517970 8.532357 0.000000 4.993847 4.828208 5.922151 4.497534 4.188044 5.410800 6.089406 6.083147 7.383578 7.384540 5.242766 8.483455 7.657216 8.488347 7.662179 9.479350 9.487344 1.446115 0.000000 5.716586 5.561262 6.696980 5.034957 4.872999 6.246615 6.656591 6.432025 8.006473 7.641882 5.479259 9.001924 8.393301 8.846573 7.767485 10.038316 9.788743 2.096157 1.100822 0.000000 5.697730 5.516044 6.522510 5.335165 4.923057 5.959555 6.901403 7.022018 8.136851 8.352458 6.234998 9.305373 8.302713 9.404796 8.678749 10.265431 10.426161 2.095551 1.100597 1.777695 0.000000 4.661528 4.159974 5.190517 3.751574 4.023523 5.135602 5.792898 5.872546 7.042267 7.184974 5.101292 8.164997 7.272544 8.231333 7.522494 9.135675 9.241609 2.141449 1.112604 1.790801 1.789745 0.000000 3.548504 3.941568 4.923702 4.201281 2.752084 3.599903 4.781801 5.159660 5.902838 6.516377 4.628320 7.116623 6.004443 7.383683 7.045385 8.016082 8.436496 1.444482 2.398156 3.350136 2.636933 2.739186 0.000000 4.486151 4.759970 5.631995 5.088518 3.778825 4.382578 5.781237 6.239829 6.822240 7.596386 5.728825 8.079362 6.809051 8.421786 8.139994 8.932368 9.480480 2.096687 2.640217 3.630487 2.397977 3.078228 1.100635 0.000000 3.356102 4.182087 5.110234 4.579376 2.540915 3.268329 4.433868 4.836704 5.474161 6.124104 4.421356 6.636628 5.590213 6.918864 6.682688 7.506243 7.948328 2.095902 3.352016 4.176056 3.626306 3.761617 1.103642 1.772638 0.000000 2.883444 2.974111 3.891783 3.359087 2.317438 2.937018 4.258086 4.822371 5.312659 6.211235 4.414930 6.597362 5.323473 6.982893 6.842768 7.460646 8.063085 2.144991 2.739152 3.757968 3.072864 2.610608 1.116693 1.787322 1.805895 0.000000 3.592618 4.029569 5.233642 3.669987 2.632109 4.209082 4.291402 3.991575 5.660818 5.210904 3.080196 6.572372 6.175887 6.388215 5.425388 7.621726 7.336844 1.441898 2.394933 2.633448 3.346432 2.738337 2.400181 3.351642 2.647304 2.751112 0.000000 3.381244 4.245174 5.390055 4.076878 2.388136 3.911269 3.876940 3.540449 5.190984 4.689591 2.734607 6.028276 5.754102 5.823742 4.925483 7.063219 6.749777 2.095778 3.351602 3.630303 4.175875 3.757461 2.640047 3.631152 2.404344 3.087495 1.103959 0.000000 4.547644 4.893804 6.106092 4.324738 3.626567 5.242169 5.065673 4.505992 6.453092 5.568669 3.468817 7.228928 7.069404 6.855947 5.571446 8.306178 7.720877 2.097452 2.647948 2.405733 3.634894 3.093241 3.353607 4.178231 3.631479 3.772762 1.100906 1.772020 0.000000 2.963794 3.113856 4.325849 2.593302 2.181966 3.742779 3.659603 3.410573 5.035084 4.680202 2.541577 5.963742 5.554995 5.822065 4.974928 7.010956 6.795098 2.142488 2.725335 3.052240 3.747116 2.597789 2.760842 3.774161 3.116088 2.645258 1.116265 1.806190 1.783254 0.000000 C9H18BN2(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 0 146.9207 AuxInfo=1/0/N:14,10,12,8,9,7,2,1;19,23,27,18/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;/rA:30nN4BHHHHC3C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s2;s2;s1;s1;s1;s7;s7;s8;s8;s9;s9;s10s12;s10;s12;s14;;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;/rC:-.2457,-1.1103,.0518;.1633,-1.6777,-1.4058;-.5321,-2.6283,-1.6982;.3948,-.7555,-2.161;.5016,-.4866,.3634;-.259,-1.8939,.7055;-1.5165,-.4102,.0831;-1.5479,.962,-.1549;-2.6928,-1.1241,.3002;-2.7723,1.6255,-.1674;-.6189,1.5046,-.3431;-3.9122,-.4519,.2866;-2.6551,-2.2035,.4647;-3.9562,.9224,.0532;-2.7992,2.7009,-.3536;-4.8354,-1.0092,.4572;-4.9142,1.4454,.0409;3.5524,.4742,.4587;4.4836,.337,-.6391;4.8211,1.3299,-.9737;5.3711,-.2256,-.3118;4.0471,-.1913,-1.5156;3.1595,-.8052,1.002;4.0471,-1.3682,1.3288;2.524,-.6574,1.8921;2.6102,-1.4433,.2685;2.4208,1.2966,.1091;1.7687,1.4387,.9885;2.7556,2.2964,-.2076;1.8132,.8744,-.7267; 1.9376255 0.3471281 0.3180149 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= 696 696 696 696 696 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -487.839200198359 -487.961797622952 -0.122597424592 -488.089187812061 -0.127390189110 -488.089391888566 -0.000204076505 -488.089433994643 -0.000042106077 -488.089439594184 -0.000005599541 -488.089440215329 -0.000000621146 -488.089440332284 -0.000000116955 -488.089440372824 -0.000000040540 -488.089440387595 -0.000000014771 -488.089440390998 -0.000000003403 -488.089440392503 -0.000000001505 -488.089440393315 -0.000000000812 -488.089440393672 -0.000000000357 -488.089440393731 -0.000000000059 -488.089440393746 -0.000000000014 -488.089440394 16 0.7535 4.851610080768e+02 -2.455731392180e+03 8.198179461710e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571863106 LenY= 1571369600 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. 0.7535 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 N B H H H H C C C C H C H C H H H N C H H H C H H H C H H H 14 11 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.00415 0.11485 -0.00530 -0.00532 0.00327 0.00250 0.04517 0.00092 0.00089 -0.00104 -0.00032 -0.00101 -0.00030 0.00190 0.00022 0.00021 -0.00035 0.00200 -0.00016 0.00006 0.00002 0.00024 0.00881 -0.00001 -0.00004 -0.00036 -0.00012 0.00012 0.00004 0.00015 -1.34229 164.73815 -23.69333 -23.78400 14.60359 11.19552 50.77960 1.03410 1.00028 -1.16850 -1.44255 -1.14087 -1.32857 2.13881 1.00349 0.92845 -1.56546 0.64539 -0.17686 0.27305 0.08471 1.05089 9.90040 -0.03457 -0.18436 -1.59287 -0.13222 0.54460 0.16722 0.68721 -0.47896 58.78267 -8.45437 -8.48672 5.21092 3.99484 18.11943 0.36899 0.35692 -0.41695 -0.51474 -0.40709 -0.47407 0.76318 0.35807 0.33129 -0.55860 0.23029 -0.06311 0.09743 0.03023 0.37498 3.53271 -0.01234 -0.06579 -0.56838 -0.04718 0.19433 0.05967 0.24521 -0.44774 54.95073 -7.90324 -7.93349 4.87123 3.73442 16.93825 0.34494 0.33366 -0.38977 -0.48118 -0.38055 -0.44316 0.71343 0.33473 0.30970 -0.52218 0.21528 -0.05899 0.09108 0.02825 0.35054 3.30242 -0.01153 -0.06150 -0.53132 -0.04410 0.18166 0.05578 0.22923 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 0.008818 0.300001 0.014550 0.002880 -0.008359 -0.003543 0.037092 -0.014005 -0.008459 0.006855 -0.001008 0.007294 0.001506 -0.010879 0.000657 0.001345 0.001496 -0.001696 0.000918 0.000733 0.001785 0.003212 -0.001910 0.002065 -0.000463 0.005289 -0.000812 -0.000980 -0.000479 -0.002088 0.003954 -0.121075 0.018133 0.005822 0.002116 -0.009766 -0.000952 -0.010368 -0.011537 0.005529 0.003401 0.004588 -0.000874 -0.012243 0.000423 -0.000440 -0.001085 0.002520 -0.000651 0.000166 -0.000778 -0.001014 -0.002529 -0.001746 -0.002455 -0.007923 0.001778 0.001489 0.001590 0.006289 -0.012772 -0.178926 -0.032683 -0.008702 0.006243 0.013308 -0.036140 0.024373 0.019996 -0.012384 -0.002393 -0.011883 -0.000631 0.023122 -0.001079 -0.000905 -0.000411 -0.000824 -0.000267 -0.000900 -0.001006 -0.002199 0.004439 -0.000319 0.002918 0.002634 -0.000966 -0.000509 -0.001111 -0.004201 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 -0.006848 -0.216647 0.013970 -0.000803 -0.001972 -0.000711 -0.027884 -0.002892 0.001071 -0.002482 -0.000272 -0.002153 0.000929 -0.001043 -0.001129 -0.000747 -0.002073 0.007196 0.002179 0.001435 0.000906 0.003203 0.011049 -0.000366 0.001017 0.006790 0.002261 0.001092 0.001341 0.004046 -0.001231 0.145556 0.018263 -0.002799 -0.000731 -0.009667 0.004338 -0.001575 0.001834 -0.003017 -0.000422 -0.003688 -0.003192 0.003553 -0.000288 -0.000657 -0.000004 0.005651 0.000586 -0.000006 0.000437 -0.000321 0.014693 0.003233 0.001742 0.015564 0.001531 0.000725 0.000341 0.000861 -0.001814 -0.063781 0.010056 -0.036981 0.013607 -0.000597 -0.007083 0.002566 0.011364 -0.001629 0.001949 -0.001782 -0.001303 0.006388 0.000308 0.000032 0.000424 0.008470 0.001420 -0.000058 0.000184 -0.000070 0.014800 0.000461 0.002309 0.007057 0.001880 0.002297 0.000516 0.001986 0.1001 0.1444 0.9844 0.5682 0.8039 -0.1757 0.8168 -0.5769 0.0015 -0.0132 -5.0E-4 0.0137 -0.508 -0.019 0.527 -0.181 -0.007 0.188 -0.169 -0.006 0.176 1 N 14 -0.1299 0.3186 0.939 0.4346 0.8695 -0.2349 0.8912 -0.3775 0.2514 -0.2207 -0.2121 0.4328 -37.788 -36.319 74.108 -13.484 -12.96 26.443 -12.605 -12.115 24.72 2 B 11 -0.2974 -0.0939 0.9501 -0.6733 0.7262 -0.139 0.6769 0.6811 0.2791 -0.0394 0.0033 0.0361 -21.018 1.736 19.281 -7.5 0.62 6.88 -7.011 0.579 6.432 3 H 1 0.0632 0.6333 0.7713 0.9974 -0.067 -0.0268 0.0348 0.771 -0.6359 -0.0393 0.003 0.0363 -20.967 1.605 19.362 -7.482 0.573 6.909 -6.994 0.535 6.458 4 H 1 0.5114 0.6729 -0.5345 0.8565 -0.3488 0.3804 -0.0696 0.6523 0.7548 -0.0102 -0.0079 0.0181 -5.437 -4.205 9.641 -1.94 -1.5 3.44 -1.813 -1.403 3.216 5 H 1 0.3405 0.9259 0.164 0.8443 -0.3778 0.38 -0.4138 -0.0091 0.9103 -0.0101 -0.0076 0.0177 -5.406 -4.042 9.448 -1.929 -1.442 3.371 -1.803 -1.348 3.152 6 H 1 0.0194 0.2043 0.9787 0.4765 0.8587 -0.1887 0.8789 -0.4701 0.0807 -0.0375 -0.0149 0.0524 -5.037 -1.995 7.032 -1.797 -0.712 2.509 -1.68 -0.666 2.346 7 C 13 0.8761 0.4822 0.0036 -0.48 0.8727 -0.0896 -0.0463 0.0768 0.996 -0.0156 -0.009 0.0246 -2.094 -1.213 3.307 -0.747 -0.433 1.18 -0.698 -0.405 1.103 8 C 13 -0.0682 0.9505 -0.303 0.9956 0.0453 -0.082 0.0642 0.3073 0.9494 -0.0152 -0.0086 0.0238 -2.045 -1.149 3.193 -0.73 -0.41 1.139 -0.682 -0.383 1.065 9 C 13 0.162 0.1076 0.9809 0.5541 0.8126 -0.1806 0.8165 -0.5728 -0.072 -0.0131 0.0042 0.0089 -1.753 0.563 1.189 -0.625 0.201 0.424 -0.585 0.188 0.397 10 C 13 0.159 -0.2798 0.9468 0.9843 0.1189 -0.1301 -0.0762 0.9527 0.2943 -0.003 -0.001 0.004 -1.622 -0.526 2.147 -0.579 -0.188 0.766 -0.541 -0.175 0.716 11 H 1 0.1916 0.1233 0.9737 0.3837 0.9037 -0.1899 0.9034 -0.41 -0.1258 -0.0128 0.004 0.0088 -1.722 0.543 1.179 -0.615 0.194 0.421 -0.574 0.181 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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)|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) GINC-NODO01 BPR 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-488.0894404 S2=0.753522 S2-1=0. S2A=0.750009 RMSD=7.531e-09 Dipole=-0.1745076,1.1428875,1.3077557 Quadrupole=0.4360983,0.3265655,-0.7626638,6.6808156,5.7892527,-5.3300804 PG=C01 [X(C9H18B1N2)] 0 1.2196631306 0.4610888848 -2.2447103034 0 1.615965091 -0.7352647896 -3.2572967419 0 2.7401534724 -0.5710872841 -3.6840137474 0 1.2067260255 -1.7952031985 -2.8289837063 0 0.2082260087 0.4253831442 -2.1022177873 0 1.4143825777 1.3484550003 -2.7097221235 0 1.8996139259 0.4068932352 -0.963826697 0 1.3232251601 -0.3023282415 0.0875517945 0 3.1413434748 1.0203598045 -0.8149408552 0 1.9970402765 -0.3899967526 1.3031804899 0 0.3580970285 -0.7946034238 -0.0506693632 0 3.80718361 0.9278603544 0.4045497794 0 3.5912218767 1.5555187705 -1.6544547221 0 3.2385208597 0.2237433986 1.4657327906 0 1.547025457 -0.9452216601 2.12848001 0 4.7802163361 1.4084262221 0.5238216563 0 3.7645998074 0.1514708607 2.4193823041 0 -2.7771720084 -0.2371543207 -3.0446180361 0 -3.1286233239 -1.3253539547 -3.9298031113 0 -3.7888050997 -2.0363600575 -3.4097643631 0 -3.6750775056 -0.9385528443 -4.8033509966 0 -2.2427597547 -1.8868859099 -4.3010390257 0 -1.995321955 0.7769763022 -3.7130320004 0 -2.5414597087 1.1634432348 -4.5869743948 0 -1.8255930415 1.6302473331 -3.033953781 0 -1.0076965879 0.4019475625 -4.0749063598 0 -2.1530647879 -0.7057135391 -1.8321772621 0 -1.9637433052 0.1419136134 -1.1506998365 0 -2.8199689603 -1.4022153561 -1.3010286193 0 -1.1926872498 -1.2450968888 -2.0132531908