Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 40 40 214 (5D, 7F) def2SVP 63 63 C1[X(C7H12BN3)] C1[X(C7H12BN3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 136.906 0 1 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.4/rA:23nCCHHHHNHNHB4NC3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:-3.1109,.7148,-.2861;-3.111,-.7148,.2859;-3.8321,1.3599,.2415;-3.4036,.697,-1.3533;-3.404,-.6969,1.353;-3.8321,-1.3598,-.2419;-1.7327,1.1528,-.1186;-1.4616,2.0132,-.5737;-1.7328,-1.1528,.1189;-1.4621,-2.0135,.5735;-.8994,-.0001,.0001;.5505,0,0;1.2814,1.1835,.1757;1.2815,-1.1835,-.1757;2.646,1.1943,.1775;.6902,2.0824,.349;2.646,-1.1943,-.1775;.6902,-2.0824,-.349;3.3888,0,0;3.1539,2.1489,.3293;3.154,-2.1488,-.3293;4.4781,0,0;-.8595,.1208,1.1733; /usr/local/CompChem/Gaussian/g16/g16 Output=75_H.log chk=75_H.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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 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 (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 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 1.5398 1.1021 1.1067 1.4557 1.1067 1.1021 1.4557 1.0104 1.4275 1.0104 1.4274 1.4499 1.18 1.4021 1.4021 1.3646 1.0898 1.3646 1.0898 1.4176 1.0919 1.4176 1.0919 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4424 110.0717 103.6901 107.3328 112.8524 111.4815 110.0725 111.4426 103.6907 107.3321 111.4808 112.8522 117.2843 108.6186 124.6518 117.2856 108.6208 124.6754 108.5591 125.7164 91.1336 125.7245 91.1318 88.0661 121.4204 121.4218 117.1578 121.8814 115.6795 122.397 121.882 115.6804 122.3956 121.139 118.1854 120.673 121.1386 118.1855 120.6733 116.8012 121.5992 121.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 214 A 359 225 588.9306890526 23 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 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00094 0.00165 0.00303 0.00322 0.00481 0.00596 0.01363 0.01860 0.02027 0.02116 0.02209 0.02260 0.02325 0.02384 0.02536 0.02650 0.03303 0.04087 0.04708 0.05018 0.05700 0.06116 0.06949 0.08320 0.08553 0.08692 0.10609 0.12583 0.13894 0.15349 0.15969 0.16005 0.16066 0.16486 0.16836 0.19915 0.21692 0.22062 0.22342 0.22515 0.27068 0.32818 0.33101 0.33218 0.33538 0.33590 0.34599 0.34613 0.34877 0.34900 0.35715 0.37349 0.37817 0.41021 0.41537 0.44765 0.45844 0.45942 0.48427 0.49080 0.53210 0.54967 -3.80050538e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.91392 2.08299 2.08771 2.75498 2.09114 2.08175 2.75775 1.90560 2.67082 1.90679 2.69017 8.41948 2.27854 2.51604 2.52103 2.63567 2.07035 2.63710 2.07288 2.63253 2.06275 2.63157 2.06265 2.06461 1.94566 1.90852 1.81056 1.88370 1.96356 1.95165 1.93543 1.92868 1.80859 1.88481 1.94085 1.96575 2.08124 1.92645 2.21975 2.07290 1.91901 2.20738 1.88034 1.30172 2.20487 1.01051 2.19795 2.30639 2.85651 1.08520 2.06075 2.15370 2.03213 2.09736 2.14700 2.02696 2.10922 2.06537 2.10011 2.11770 2.07021 2.09615 2.11682 2.06934 2.10633 2.10751 -0.40089 1.68858 -2.48474 -2.48237 -0.39290 1.71696 1.71630 -2.47742 -0.36755 3.11597 0.30180 -1.06207 2.40694 1.06119 -1.75299 3.06093 0.32013 0.98080 -1.76001 -1.13760 2.40478 -0.11182 0.72884 3.02210 -2.89349 -2.05283 0.24043 -0.14342 -1.15547 3.00580 -2.84574 2.42540 0.30349 1.00107 2.66319 -3.13370 -1.47158 -1.18757 0.47455 1.50997 -1.63152 0.00025 -3.14124 -2.81889 0.32223 -0.00030 3.14082 -0.00045 -3.14142 3.14104 0.00006 0.00053 3.14073 -3.14057 -0.00037 0.00066 -3.14044 -3.14156 0.00052 -0.00070 3.14040 -3.14088 0.00022 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00017 -0.00000 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 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00006 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00000 0.00003 -0.00003 0.00005 0.00000 -0.00010 -0.00010 -0.00001 -0.00000 0.00009 0.00009 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00008 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 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 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00005 -0.00005 0.00005 -0.00004 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00003 0.00007 0.00005 0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00009 0.00005 -0.00008 0.00006 -0.00006 0.00008 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 0.00010 0.00011 0.00011 0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00008 0.00003 0.00005 0.00000 0.00006 0.00001 -0.00011 -0.00010 -0.00001 -0.00001 0.00011 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.91392 2.08298 2.08771 2.75498 2.09114 2.08175 2.75775 1.90560 2.67083 1.90679 2.69017 8.41939 2.27853 2.51605 2.52103 2.63566 2.07035 2.63710 2.07288 2.63253 2.06275 2.63157 2.06265 2.06461 1.94567 1.90850 1.81056 1.88371 1.96356 1.95165 1.93544 1.92867 1.80859 1.88480 1.94085 1.96575 2.08122 1.92644 2.21974 2.07291 1.91901 2.20737 1.88034 1.30177 2.20485 1.01049 2.19797 2.30637 2.85642 1.08519 2.06074 2.15370 2.03212 2.09736 2.14701 2.02695 2.10923 2.06537 2.10012 2.11769 2.07021 2.09616 2.11682 2.06934 2.10633 2.10752 -0.40091 1.68856 -2.48477 -2.48240 -0.39294 1.71692 1.71628 -2.47744 -0.36758 3.11589 0.30185 -1.06215 2.40700 1.06113 -1.75291 3.06094 0.32012 0.98079 -1.76003 -1.13761 2.40476 -0.11188 0.72879 3.02205 -2.89339 -2.05272 0.24053 -0.14339 -1.15548 3.00583 -2.84572 2.42537 0.30350 1.00114 2.66322 -3.13365 -1.47158 -1.18751 0.47456 1.50986 -1.63163 0.00024 -3.14124 -2.81878 0.32232 -0.00029 3.14081 -0.00044 -3.14142 3.14104 0.00006 0.00052 3.14072 -3.14055 -0.00035 0.00065 -3.14045 -3.14156 0.00053 -0.00069 3.14041 -3.14088 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000247 0.000063 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.692176e-10 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 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 1.542 1.1023 1.1048 1.4579 1.1066 1.1016 1.4593 1.0084 1.4133 1.009 1.4236 4.4554 1.2057 1.3314 1.3341 1.3947 1.0956 1.3955 1.0969 1.3931 1.0916 1.3926 1.0915 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4782 109.3504 103.7374 107.9279 112.5037 111.8212 110.8921 110.5052 103.6248 107.9914 111.2024 112.6292 119.2462 110.3775 127.1823 118.7685 109.9509 126.4736 107.7354 74.5831 126.3296 57.8979 125.9334 132.1464 163.6659 62.1772 118.0722 123.3977 116.4325 120.1698 123.014 116.1363 120.8497 118.3371 120.3277 121.3353 118.6145 120.1007 121.2848 118.5645 120.6838 120.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 -22.9692 96.7486 -142.3651 -142.2293 -22.5116 98.3747 98.3368 -141.9455 -21.0592 178.5322 17.2918 -60.8522 137.9074 60.8017 -100.4387 175.3786 18.3418 56.1955 -100.8413 -65.1798 137.7835 -6.407 41.7595 173.1535 -165.785 -117.6185 13.7755 -8.2174 -66.2037 172.2198 -163.0486 138.9651 17.3886 57.3571 152.5897 -179.5481 -84.3155 -68.043 27.1896 86.5147 -93.4794 0.0145 -179.9796 -161.5107 18.4622 -0.0169 179.956 -0.0256 -179.9902 179.9684 0.0037 0.0303 179.9505 -179.9413 -0.0212 0.0376 -179.9342 -179.998 0.0301 -0.04 179.9319 -179.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0142539065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 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2.066801 1.095581 3.262683 2.163669 0.000000 5.155430 4.929320 6.142015 4.475033 5.970879 4.401989 5.436565 5.889395 4.609246 4.839866 5.063740 2.399126 2.720953 1.395494 2.394800 3.816174 0.000000 3.267016 2.863694 4.320691 2.916117 3.913465 2.589553 3.512217 4.174005 2.448247 2.812699 3.033739 2.066938 3.261282 1.096921 3.823327 4.129585 2.172679 0.000000 6.036230 5.940772 6.919607 5.189693 6.967667 5.281987 6.473267 6.840793 5.840436 6.122144 6.291641 2.791205 2.393833 2.397501 1.393075 3.393745 1.392567 3.402042 0.000000 6.735660 6.849158 7.375701 5.726592 7.792540 6.057325 7.471951 7.751608 7.164347 7.579712 7.638484 3.375481 2.162010 3.817613 1.091562 2.496518 3.397757 4.913363 2.171118 0.000000 5.686506 5.355433 6.737928 5.148779 6.372337 4.955160 5.739739 6.198032 4.743238 4.824777 5.130187 3.373951 3.811519 2.160235 3.397465 4.906261 1.091507 2.505397 2.170086 4.322831 0.000000 7.085418 6.971135 7.988777 6.248074 7.998206 6.324312 7.436669 7.768611 6.766239 6.979183 7.179897 3.883747 3.394479 3.397748 2.165099 4.312354 2.165357 4.321520 1.092542 2.518271 2.518023 0.000000 3.520250 3.521496 4.346280 4.067419 4.060161 4.351953 2.338913 2.750411 2.344145 2.749159 1.205749 5.339852 6.594635 4.675612 7.273875 7.256889 5.498955 3.681010 6.789305 8.334156 5.341968 7.564207 0.000000 C7H12BN3 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 0 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:2.2938,-1.1831,.2933;2.2405,-.5017,-1.089;2.8643,-2.1255,.2569;1.2668,-1.4198,.6245;3.0819,-.8348,-1.7259;1.3014,-.7531,-1.6071;2.922,-.1831,1.1481;3.0526,-.3842,2.1276;2.346,.9197,-.7759;2.4052,1.5812,-1.5356;2.8679,1.0904,.5375;-1.1216,-.7491,-.2043;-2.3152,-1.318,-.0482;-1.0492,.582,-.1547;-3.4887,-.5945,.1634;-2.3436,-2.4123,-.0934;-2.1631,1.3969,.052;-.0509,1.0169,-.2864;-3.4085,.7953,.2148;-4.4415,-1.113,.2853;-2.0491,2.4819,.0849;-4.3036,1.3997,.3797;3.1958,2.1371,1.0381; 2.4512127 0.5034182 0.4649241 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 -6.22666045e-01 2.16146148e-03 -1.26946948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 1 1 1 1 7 1 7 1 5 7 6 6 6 1 6 1 6 1 1 1 1 0.005195255 0.001345604 -0.003064178 0.009543852 -0.002264684 -0.001018737 -0.000598381 0.000415436 0.000549461 -0.002767040 -0.000998778 -0.001167359 -0.000556343 0.001127276 0.002112599 -0.001542471 -0.000241351 0.000101564 -0.030561782 0.040779256 -0.032577854 -0.002431604 -0.000252620 -0.004959608 -0.034615394 -0.048650969 -0.045280001 -0.001362972 0.003505497 0.003138898 0.003466516 0.001519924 0.048294733 0.050527290 -0.001525325 -0.022990388 -0.017999910 -0.018558061 -0.008346242 -0.027496044 0.021283415 0.000319564 0.015810405 -0.011460602 0.000902655 -0.001265007 -0.001115057 -0.001466049 0.026155499 0.015607145 0.006722778 -0.001490182 0.001633581 -0.001474244 -0.018056091 -0.005621366 -0.000729869 0.000111726 -0.000279334 -0.000399028 0.000463001 0.000358916 -0.000013981 0.000089321 -0.000048092 -0.000183666 0.029380354 0.003440187 0.061528953 0.061528953 0.018355411 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -462.651777281203 -462.651777833184 -0.000000551982 -462.651777880428 -0.000000047243 -462.651777882648 -0.000000002220 -462.651777882929 -0.000000000281 -462.651777882969 -0.000000000041 -462.651777882975 -0.000000000006 -462.651777883 7 4.575771801138e+02 -2.179558931432e+03 7.060415006992e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572756976 LenY= 1572705910 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT14489S Mon Sep 9 18:03:05 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H H N H N H B N C C C H C H C H H H H 0.094197 0.086485 0.016095 0.013944 0.011876 0.016934 -0.237076 0.111938 -0.235512 0.122791 -0.043236 -0.090171 0.069733 0.055661 -0.038255 0.048046 -0.031532 0.040123 -0.016187 0.036069 0.035647 0.030106 -0.097676 -0.00000 -14.44194 -14.41343 -14.41080 -10.33710 -10.33152 -10.32424 -10.31331 -10.31158 -10.31109 -10.30810 -6.83137 -1.03986 -1.00257 -0.91883 -0.89962 -0.85513 -0.78552 -0.72124 -0.71727 -0.67011 -0.63820 -0.62072 -0.57269 -0.55628 -0.55161 -0.54682 -0.51477 -0.50427 -0.49418 -0.48981 -0.46207 -0.45221 -0.44475 -0.43200 -0.41166 -0.37216 -0.36693 -0.34404 -0.33398 -0.28287 0.03990 0.05195 0.13720 0.13916 0.15507 0.17729 0.18450 0.19299 0.20038 0.21306 0.21863 0.22292 0.22839 0.23236 0.26306 0.27087 0.27262 0.30143 0.31023 0.31972 0.34558 0.35216 0.37443 0.37967 0.38753 0.39847 0.42417 0.45011 0.47408 0.48232 0.49255 0.54633 0.54767 0.55237 0.55489 0.56567 0.58743 0.60351 0.61000 0.61496 0.62547 0.63800 0.65493 0.67240 0.68908 0.69619 0.70565 0.71172 0.71906 0.72619 0.73828 0.75809 0.76688 0.77237 0.78021 0.79061 0.79320 0.80396 0.81567 0.83290 0.84651 0.85347 0.87732 0.89025 0.89314 0.93063 0.94952 0.97408 1.01803 1.02444 1.05439 1.06380 1.08006 1.09221 1.09989 1.11371 1.17190 1.20448 1.23629 1.24812 1.26930 1.28287 1.30010 1.32236 1.33866 1.34383 1.35528 1.40360 1.42639 1.42798 1.43864 1.45065 1.53868 1.57285 1.60610 1.64603 1.69070 1.70796 1.73655 1.74638 1.78848 1.79561 1.81377 1.82916 1.83543 1.84712 1.85102 1.85962 1.86775 1.87652 1.87953 1.90537 1.92163 1.92628 1.93505 1.95183 1.96949 1.99186 2.00575 2.02277 2.03830 2.04745 2.05260 2.06930 2.07191 2.09831 2.11564 2.12105 2.20206 2.21109 2.21810 2.27335 2.29068 2.29710 2.33154 2.33647 2.37711 2.42233 2.42695 2.47295 2.48954 2.52400 2.53287 2.54878 2.58621 2.59029 2.61352 2.67863 2.71235 2.71937 2.75030 2.78251 2.79332 2.79590 2.80523 2.82344 2.85638 2.90851 2.91986 2.97620 2.99807 3.03029 3.04515 3.07291 3.08662 3.11362 3.17939 3.21434 3.22452 3.25431 3.36963 3.42495 3.66609 3.75059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H H N H N H B N C C C H C H C H H H H 0.073302 0.074755 0.020699 0.039169 0.023802 0.036537 -0.242988 0.127961 -0.266332 0.128055 0.055231 -0.158239 0.032841 0.032696 -0.061167 0.036204 -0.049410 0.030635 0.025183 0.032929 0.031855 0.036048 -0.059766 -0.00000 -8.25318072e-01 1.30329324e-02 -5.89572860e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0977 0.0331 -0.1499 2.1034 -60.2063 -62.1771 -64.0723 -2.7415 -2.2415 -2.7508 1.9456 -0.0252 -1.9204 -2.7415 -2.2415 -2.7508 -54.9220 -4.7164 1.7639 -9.9672 -10.2993 1.6735 19.3179 -1.3254 -4.0714 -8.1988 -2516.7372 -469.6687 -216.4615 -37.7307 -39.4242 -17.3208 -15.0741 14.9685 -19.3246 -483.8989 -461.4728 -122.0719 -18.6386 -14.9972 -2.9604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -462.6517779 5.593E-9 1.629E-6 2.5516812,1.3373655,-3.8890467,-0.5380221,1.075203,0.1495653 C01 [X(C7H12B1N3)] 0.7861565 0.0207959 -0.2575291 0.000000450 0.000003685 -0.000000483 0.000001118 -0.000002033 0.000001519 -0.000000570 -0.000000807 0.000000816 0.000000525 -0.000002181 0.000000306 0.000000439 -0.000000496 -0.000001002 0.000000577 0.000000398 -0.000000760 -0.000004054 -0.000002392 0.000001841 0.000000726 0.000000488 -0.000000708 -0.000000837 0.000002640 -0.000002992 0.000000165 -0.000000110 0.000000702 0.000002227 -0.000003694 -0.000001689 -0.000006417 0.000000566 0.000000426 0.000004808 -0.000000252 0.000000895 0.000001222 0.000000674 -0.000001589 -0.000000974 0.000000941 0.000000544 -0.000000342 0.000000427 0.000000554 0.000002495 0.000000109 0.000000487 -0.000000649 -0.000000192 -0.000000335 -0.000001749 0.000000290 0.000000833 0.000000568 0.000000293 0.000000907 0.000000428 0.000000209 -0.000000129 0.000000110 0.000000426 0.000000116 -0.000000264 0.000001014 -0.000000258 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:-2.5035,.9382,.1802;-2.5198,-.444,-.5031;-3.2715,1.6064,-.2425;-1.5176,1.4118,.0246;-3.5062,-.6454,-.9627;-1.7583,-.4907,-1.2978;-2.7421,.6325,1.5855;-2.7557,1.384,2.2578;-2.2478,-1.3713,.5904;-2.2766,-2.3627,.4049;-2.499,-.7364,1.8395;.7954,.5704,-.8604;1.8376,1.2093,-1.3879;1.0364,-.4463,-.031;3.1632,.8698,-1.1177;1.609,2.0398,-2.0649;2.3246,-.8652,.3042;.1551,-.9494,.3856;3.4102,-.1923,-.2508;3.9801,1.4285,-1.5782;2.467,-1.703,.9891;4.4338,-.4902,-.0116;-2.4955,-1.273,2.9193; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 63 C1[X(C7H12BN3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:-2.5035,.9382,.1802;-2.5198,-.444,-.5031;-3.2715,1.6064,-.2425;-1.5176,1.4118,.0246;-3.5062,-.6454,-.9627;-1.7583,-.4907,-1.2978;-2.7421,.6325,1.5855;-2.7557,1.384,2.2578;-2.2478,-1.3713,.5904;-2.2766,-2.3627,.4049;-2.499,-.7364,1.8395;.7954,.5704,-.8604;1.8376,1.2093,-1.3879;1.0364,-.4463,-.031;3.1632,.8698,-1.1177;1.609,2.0398,-2.0649;2.3246,-.8652,.3042;.1551,-.9494,.3856;3.4102,-.1923,-.2508;3.9801,1.4285,-1.5782;2.467,-1.703,.9891;4.4338,-.4902,-.0116;-2.4955,-1.273,2.9193; 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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75_H.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 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 1.542 1.1023 1.1048 1.4579 1.1066 1.1016 1.4593 1.0084 1.4133 1.009 1.4236 4.4554 1.2057 1.3314 1.3341 1.3947 1.0956 1.3955 1.0969 1.3931 1.0916 1.3926 1.0915 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4782 109.3504 103.7374 107.9279 112.5037 111.8212 110.8921 110.5052 103.6248 107.9914 111.2024 112.6292 119.2462 110.3775 127.1823 118.7685 109.9509 126.4736 107.7354 74.5831 126.3296 57.8979 125.9334 132.1464 163.6659 62.1772 118.0722 123.3977 116.4325 120.1698 123.014 116.1363 120.8497 118.3371 120.3277 121.3353 118.6145 120.1007 121.2848 118.5645 120.6838 120.7517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 -22.9692 96.7486 -142.3651 -142.2293 -22.5116 98.3747 98.3368 -141.9455 -21.0592 178.5322 17.2918 -60.8522 137.9074 60.8017 -100.4387 175.3786 18.3418 56.1955 -100.8413 -65.1798 137.7835 -6.407 41.7595 173.1535 -165.785 -117.6185 13.7755 -8.2174 -66.2037 172.2198 -163.0486 138.9651 17.3886 57.3571 152.5897 -179.5481 -84.3155 -68.043 27.1896 86.5147 -93.4794 0.0145 -179.9796 -161.5107 18.4622 -0.0169 179.956 -0.0256 -179.9902 179.9684 0.0037 0.0303 179.9505 -179.9413 -0.0212 0.0376 -179.9342 -179.998 0.0301 -0.04 179.9319 -179.9592 0.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00072 0.00145 0.00269 0.00318 0.00373 0.00567 0.01309 0.01620 0.01817 0.01840 0.02328 0.02558 0.02619 0.02774 0.02880 0.03107 0.03159 0.03426 0.04534 0.04563 0.05012 0.05270 0.05576 0.07018 0.07504 0.08393 0.08598 0.09578 0.10722 0.10944 0.11283 0.12003 0.13194 0.13951 0.16354 0.17193 0.19678 0.21689 0.24206 0.24323 0.25342 0.28431 0.28646 0.31996 0.32857 0.33224 0.33861 0.35252 0.35555 0.35755 0.36393 0.36509 0.36647 0.36703 0.41197 0.43652 0.44939 0.49052 0.49276 0.49283 0.53905 0.57939 Angle between quadratic step and forces= 69.90 degrees. 1 2 0.00006297 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.91392 2.08299 2.08771 2.75498 2.09114 2.08175 2.75775 1.90560 2.67082 1.90679 2.69017 8.41948 2.27854 2.51604 2.52103 2.63567 2.07035 2.63710 2.07288 2.63253 2.06275 2.63157 2.06265 2.06461 1.94566 1.90852 1.81056 1.88370 1.96356 1.95165 1.93543 1.92868 1.80859 1.88481 1.94085 1.96575 2.08124 1.92645 2.21975 2.07290 1.91901 2.20738 1.88034 1.30172 2.20487 1.01051 2.19795 2.30639 2.85651 1.08520 2.06075 2.15370 2.03213 2.09736 2.14700 2.02696 2.10922 2.06537 2.10011 2.11770 2.07021 2.09615 2.11682 2.06934 2.10633 2.10751 -0.40089 1.68858 -2.48474 -2.48237 -0.39290 1.71696 1.71630 -2.47742 -0.36755 3.11597 0.30180 -1.06207 2.40694 1.06119 -1.75299 3.06093 0.32013 0.98080 -1.76001 -1.13760 2.40478 -0.11182 0.72884 3.02210 -2.89349 -2.05283 0.24043 -0.14342 -1.15547 3.00580 -2.84574 2.42540 0.30349 1.00107 2.66319 -3.13370 -1.47158 -1.18757 0.47455 1.50997 -1.63152 0.00025 -3.14124 -2.81889 0.32223 -0.00030 3.14082 -0.00045 -3.14142 3.14104 0.00006 0.00053 3.14073 -3.14057 -0.00037 0.00066 -3.14044 -3.14156 0.00052 -0.00070 3.14040 -3.14088 0.00022 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00002 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00011 0.00007 -0.00010 0.00008 -0.00008 0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00007 -0.00008 -0.00007 0.00013 0.00012 0.00014 0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00009 0.00003 0.00007 0.00001 0.00008 0.00002 -0.00011 -0.00011 -0.00000 -0.00000 0.00011 0.00010 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00002 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00011 0.00007 -0.00010 0.00008 -0.00008 0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00007 -0.00008 -0.00007 0.00013 0.00012 0.00014 0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00009 0.00003 0.00007 0.00001 0.00008 0.00002 -0.00011 -0.00011 -0.00000 -0.00000 0.00011 0.00010 0.00001 -0.00001 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 2.91392 2.08298 2.08771 2.75498 2.09114 2.08175 2.75775 1.90560 2.67083 1.90679 2.69017 8.41947 2.27853 2.51605 2.52103 2.63566 2.07035 2.63711 2.07288 2.63253 2.06275 2.63156 2.06265 2.06461 1.94567 1.90850 1.81056 1.88371 1.96356 1.95165 1.93544 1.92867 1.80859 1.88480 1.94085 1.96575 2.08121 1.92644 2.21973 2.07292 1.91901 2.20737 1.88034 1.30178 2.20485 1.01047 2.19797 2.30637 2.85641 1.08519 2.06074 2.15370 2.03212 2.09736 2.14701 2.02696 2.10922 2.06537 2.10012 2.11769 2.07021 2.09616 2.11682 2.06934 2.10633 2.10752 -0.40093 1.68854 -2.48479 -2.48243 -0.39296 1.71690 1.71626 -2.47746 -0.36760 3.11587 0.30187 -1.06217 2.40702 1.06111 -1.75289 3.06095 0.32013 0.98080 -1.76001 -1.13760 2.40477 -0.11189 0.72876 3.02203 -2.89336 -2.05271 0.24056 -0.14338 -1.15548 3.00584 -2.84571 2.42537 0.30351 1.00116 2.66323 -3.13364 -1.47157 -1.18750 0.47456 1.50985 -1.63164 0.00025 -3.14124 -2.81878 0.32232 -0.00029 3.14081 -0.00044 -3.14142 3.14104 0.00006 0.00053 3.14073 -3.14055 -0.00036 0.00066 -3.14045 -3.14156 0.00052 -0.00070 3.14041 -3.14088 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000278 0.000063 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.371886e-10 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 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 1.542 1.1023 1.1048 1.4579 1.1066 1.1016 1.4593 1.0084 1.4133 1.009 1.4236 4.4554 1.2057 1.3314 1.3341 1.3947 1.0956 1.3955 1.0969 1.3931 1.0916 1.3926 1.0915 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 111.4782 109.3504 103.7374 107.9279 112.5037 111.8212 110.8921 110.5052 103.6248 107.9914 111.2024 112.6292 119.2462 110.3775 127.1823 118.7685 109.9509 126.4736 107.7354 74.5831 126.3296 57.8979 125.9334 132.1464 163.6659 62.1772 118.0722 123.3977 116.4325 120.1698 123.014 116.1363 120.8497 118.3371 120.3277 121.3353 118.6145 120.1007 121.2848 118.5645 120.6838 120.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 -22.9692 96.7486 -142.3651 -142.2293 -22.5116 98.3747 98.3368 -141.9455 -21.0592 178.5322 17.2918 -60.8522 137.9074 60.8017 -100.4387 175.3786 18.3418 56.1955 -100.8413 -65.1798 137.7835 -6.407 41.7595 173.1535 -165.785 -117.6185 13.7755 -8.2174 -66.2037 172.2198 -163.0486 138.9651 17.3886 57.3571 152.5897 -179.5481 -84.3155 -68.043 27.1896 86.5147 -93.4794 0.0145 -179.9796 -161.5107 18.4622 -0.0169 179.956 -0.0256 -179.9902 179.9684 0.0037 0.0303 179.9505 -179.9413 -0.0212 0.0376 -179.9342 -179.998 0.0301 -0.04 179.9319 -179.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 214 A 214 359 225 40 40 553.3012527474 23 23 23 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 -0.0127800110 0.000000 1.541978 0.000000 1.102269 2.199399 0.000000 1.104769 2.174195 1.784715 0.000000 2.195269 1.106582 2.375858 3.026746 0.000000 2.186620 1.101614 2.793061 2.329400 1.786373 0.000000 1.457870 2.360246 2.137870 2.131493 2.951281 3.246963 0.000000 2.139799 3.319619 2.562564 2.553589 3.879793 4.141397 1.008398 0.000000 2.359562 1.459340 3.257110 2.932451 2.126566 2.140175 2.291265 3.260365 0.000000 3.316347 2.136628 4.142873 3.868869 2.516172 2.583114 3.252987 4.207223 1.009029 0.000000 2.357506 2.360929 3.228086 2.978639 2.979047 3.232930 1.413338 2.176476 1.423579 2.180022 0.000000 3.478616 3.485300 4.242013 2.615579 4.471216 2.799743 4.301173 4.795345 3.890478 4.431842 4.455396 0.000000 4.623618 4.743820 5.250989 3.646072 5.672472 3.978570 5.490680 5.866863 5.221461 5.735878 5.745305 1.331433 0.000000 3.806855 3.587432 4.776629 3.158903 4.641369 3.068775 4.248929 4.792500 3.468057 3.852081 4.010221 1.334070 2.285648 0.000000 5.813822 5.865200 6.535566 4.848561 6.841053 5.109276 6.498906 6.833114 6.100712 6.508365 6.586784 2.400491 1.394735 2.726984 0.000000 4.813114 5.065100 5.227586 3.812551 5.881298 4.281380 5.851259 6.177819 5.793123 6.370191 6.310863 2.066801 1.095581 3.262683 2.163669 0.000000 5.155430 4.929320 6.142015 4.475033 5.970879 4.401989 5.436565 5.889395 4.609246 4.839866 5.063740 2.399126 2.720953 1.395494 2.394800 3.816174 0.000000 3.267016 2.863694 4.320691 2.916117 3.913465 2.589553 3.512217 4.174005 2.448247 2.812699 3.033739 2.066938 3.261282 1.096921 3.823327 4.129585 2.172679 0.000000 6.036230 5.940772 6.919607 5.189693 6.967667 5.281987 6.473267 6.840793 5.840436 6.122144 6.291641 2.791205 2.393833 2.397501 1.393075 3.393745 1.392567 3.402042 0.000000 6.735660 6.849158 7.375701 5.726592 7.792540 6.057325 7.471951 7.751608 7.164347 7.579712 7.638484 3.375481 2.162010 3.817613 1.091562 2.496518 3.397757 4.913363 2.171118 0.000000 5.686506 5.355433 6.737928 5.148779 6.372337 4.955160 5.739739 6.198032 4.743238 4.824777 5.130187 3.373951 3.811519 2.160235 3.397465 4.906261 1.091507 2.505397 2.170086 4.322831 0.000000 7.085418 6.971135 7.988777 6.248074 7.998206 6.324312 7.436669 7.768611 6.766239 6.979183 7.179897 3.883747 3.394479 3.397748 2.165099 4.312354 2.165357 4.321520 1.092542 2.518271 2.518023 0.000000 3.520250 3.521496 4.346280 4.067419 4.060161 4.351953 2.338913 2.750411 2.344145 2.749159 1.205749 5.339852 6.594635 4.675612 7.273875 7.256889 5.498955 3.681010 6.789305 8.334156 5.341968 7.564207 0.000000 C7H12BN3 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 0 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:2.2938,-1.1831,.2933;2.2405,-.5017,-1.089;2.8643,-2.1255,.2569;1.2668,-1.4198,.6245;3.0819,-.8348,-1.7259;1.3014,-.7531,-1.6071;2.922,-.1831,1.1481;3.0526,-.3842,2.1276;2.346,.9197,-.7759;2.4052,1.5812,-1.5356;2.8679,1.0904,.5375;-1.1216,-.7491,-.2043;-2.3152,-1.318,-.0482;-1.0492,.582,-.1547;-3.4887,-.5945,.1634;-2.3436,-2.4123,-.0934;-2.1631,1.3969,.052;-.0509,1.0169,-.2864;-3.4085,.7953,.2148;-4.4415,-1.113,.2853;-2.0491,2.4819,.0849;-4.3036,1.3997,.3797;3.1958,2.1371,1.0381; 2.4512127 0.5034182 0.4649241 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -462.651777882975 -462.651777883 1 4.575771795530e+02 -2.179558933177e+03 7.060415030047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572756976 LenY= 1572705910 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. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 6932 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=546877154. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.67D-15 1.39D-09 XBig12= 5.41D+01 3.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.67D-15 1.39D-09 XBig12= 5.97D+00 4.47D-01. 69 vectors produced by pass 2 Test12= 9.67D-15 1.39D-09 XBig12= 8.38D-02 4.83D-02. 69 vectors produced by pass 3 Test12= 9.67D-15 1.39D-09 XBig12= 1.07D-03 5.00D-03. 69 vectors produced by pass 4 Test12= 9.67D-15 1.39D-09 XBig12= 8.78D-06 3.21D-04. 69 vectors produced by pass 5 Test12= 9.67D-15 1.39D-09 XBig12= 4.54D-08 1.96D-05. 59 vectors produced by pass 6 Test12= 9.67D-15 1.39D-09 XBig12= 2.09D-10 1.44D-06. 9 vectors produced by pass 7 Test12= 9.67D-15 1.39D-09 XBig12= 7.65D-13 8.29D-08. 3 vectors produced by pass 8 Test12= 9.67D-15 1.39D-09 XBig12= 3.03D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 485 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.216 3.429 112.160 -2.570 2.042 72.302 120.758 2.614 129.357 -3.779 1.002 82.820 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT907.400S Mon Sep 9 18:04:25 2024 -14.44194 -14.41343 -14.41080 -10.33710 -10.33152 -10.32424 -10.31331 -10.31158 -10.31109 -10.30810 -6.83137 -1.03986 -1.00257 -0.91883 -0.89962 -0.85513 -0.78552 -0.72124 -0.71727 -0.67011 -0.63820 -0.62072 -0.57269 -0.55628 -0.55161 -0.54682 -0.51477 -0.50427 -0.49418 -0.48981 -0.46207 -0.45221 -0.44475 -0.43200 -0.41166 -0.37216 -0.36693 -0.34404 -0.33398 -0.28287 0.03990 0.05195 0.13720 0.13916 0.15507 0.17729 0.18450 0.19299 0.20038 0.21306 0.21863 0.22292 0.22839 0.23236 0.26306 0.27087 0.27262 0.30143 0.31023 0.31972 0.34558 0.35216 0.37443 0.37967 0.38753 0.39847 0.42417 0.45011 0.47408 0.48232 0.49255 0.54633 0.54767 0.55237 0.55489 0.56567 0.58743 0.60351 0.61000 0.61496 0.62547 0.63800 0.65493 0.67240 0.68908 0.69619 0.70565 0.71172 0.71906 0.72619 0.73828 0.75809 0.76688 0.77237 0.78021 0.79061 0.79320 0.80396 0.81567 0.83290 0.84651 0.85347 0.87732 0.89025 0.89314 0.93063 0.94952 0.97408 1.01803 1.02444 1.05439 1.06380 1.08006 1.09221 1.09989 1.11371 1.17190 1.20448 1.23629 1.24812 1.26930 1.28287 1.30010 1.32236 1.33866 1.34383 1.35528 1.40360 1.42639 1.42798 1.43864 1.45065 1.53868 1.57285 1.60610 1.64603 1.69070 1.70796 1.73655 1.74638 1.78848 1.79561 1.81377 1.82916 1.83543 1.84712 1.85102 1.85962 1.86775 1.87652 1.87953 1.90537 1.92163 1.92628 1.93505 1.95183 1.96949 1.99186 2.00575 2.02277 2.03830 2.04745 2.05260 2.06930 2.07191 2.09831 2.11564 2.12105 2.20206 2.21109 2.21810 2.27335 2.29068 2.29710 2.33154 2.33647 2.37711 2.42233 2.42695 2.47295 2.48954 2.52400 2.53287 2.54878 2.58621 2.59029 2.61352 2.67863 2.71235 2.71937 2.75030 2.78251 2.79331 2.79590 2.80523 2.82344 2.85638 2.90851 2.91986 2.97620 2.99807 3.03029 3.04515 3.07291 3.08662 3.11362 3.17939 3.21434 3.22452 3.25432 3.36963 3.42495 3.66609 3.75059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H H N H N H B N C C C H C H C H H H H 0.073302 0.074755 0.020699 0.039169 0.023802 0.036537 -0.242988 0.127961 -0.266332 0.128055 0.055231 -0.158239 0.032842 0.032696 -0.061166 0.036204 -0.049410 0.030635 0.025183 0.032929 0.031855 0.036048 -0.059766 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 7 9 11 12 13 14 15 17 19 C C N N B N C C C C C 0.133170 0.135093 -0.115027 -0.138277 -0.004535 -0.158239 0.069045 0.063331 -0.028237 -0.017555 0.061231 0.00000 -8.25318281e-01 1.30313536e-02 -5.89577306e-02 1.17216181e+02 3.42920614e+00 1.12160278e+02 -2.57034052e+00 2.04197398e+00 7.23020219e+01 -8.3148 -0.0011 0.0002 0.0004 3.1755 13.4398 24.5630 33.5434 51.3475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9096 33.4623 51.2861 68.0988 93.1806 99.2641 201.4098 343.7126 397.7961 427.6895 477.7197 523.6955 618.0825 673.6817 682.2547 734.3328 776.9151 778.0975 869.7024 891.1829 916.6039 932.1931 952.0560 990.1944 1025.5430 1034.9304 1039.1287 1058.7461 1064.8057 1070.8613 1091.9416 1101.4036 1130.9265 1140.6733 1164.7325 1235.4816 1244.8410 1257.1594 1289.5461 1329.6592 1331.5771 1346.9733 1388.6312 1462.8813 1476.7796 1493.1215 1518.3187 1527.9684 1533.0048 1676.6663 1680.4549 2635.8531 3012.5725 3039.3181 3092.9536 3102.2114 3170.6151 3180.2756 3208.4357 3225.9892 3232.2675 3710.8500 3720.1826 4.2537 3.5084 4.4419 4.7732 3.5560 4.0728 1.9613 2.1550 2.5949 3.6702 1.1868 1.1656 7.1134 6.2991 3.0830 1.3906 5.8969 2.2012 1.3696 1.3668 1.2514 1.3999 2.4575 1.3566 7.1403 3.1937 1.3768 4.9155 1.3742 1.6234 1.6452 1.5137 1.5214 1.6279 1.1188 1.1427 1.2184 1.2771 1.6080 6.8838 1.7822 1.7093 1.2219 1.9592 1.8719 2.1606 1.2240 1.1591 2.1127 6.5928 5.6337 1.1101 1.0690 1.0613 1.1045 1.1039 1.0945 1.0920 1.0899 1.0955 1.1012 1.0787 1.0795 0.0012 0.0023 0.0069 0.0130 0.0182 0.0236 0.0469 0.1500 0.2419 0.3955 0.1596 0.1883 1.6011 1.6844 0.8455 0.4418 2.0971 0.7852 0.6104 0.6396 0.6195 0.7167 1.3124 0.7837 4.4246 2.0154 0.8759 3.2464 0.9180 1.0969 1.1558 1.0819 1.1465 1.2480 0.8942 1.0277 1.1124 1.1892 1.5755 7.1707 1.8618 1.8272 1.3882 2.4703 2.4052 2.8381 1.6625 1.5944 2.9253 10.9198 9.3734 4.5441 5.7161 5.7762 6.2251 6.2591 6.4825 6.5070 6.6105 6.7173 6.7784 8.7515 8.8025 1.9293 0.8750 1.5502 0.6150 3.9426 0.1218 0.7232 122.5552 0.4079 2.1760 1.0744 142.2157 6.7707 1.1981 3.6645 47.4321 0.8489 8.0724 16.0055 36.7784 0.0056 2.8660 1.0143 0.0083 12.5612 7.0730 0.1099 5.0353 0.5570 6.0572 0.4416 8.0898 1.0994 5.1893 2.5805 12.5435 11.7150 9.6198 67.7030 0.1703 18.7465 91.5524 3.2552 67.4630 45.6977 26.1153 31.2102 21.9984 7.0894 14.7438 29.6904 180.9383 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0.000000505 -0.000000663 -0.000000210 -0.000000328 -0.000001727 0.000000326 0.000000798 0.000000550 0.000000270 0.000000917 0.000000434 0.000000165 -0.000000102 0.000000126 0.000000406 0.000000114 -0.000000265 0.000001005 -0.000000245 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:-2.5035,.9382,.1802;-2.5198,-.444,-.5031;-3.2715,1.6064,-.2425;-1.5176,1.4118,.0246;-3.5062,-.6454,-.9627;-1.7583,-.4907,-1.2978;-2.7421,.6325,1.5855;-2.7557,1.384,2.2578;-2.2478,-1.3713,.5904;-2.2766,-2.3627,.4049;-2.499,-.7364,1.8395;.7954,.5704,-.8604;1.8376,1.2093,-1.3879;1.0364,-.4463,-.031;3.1632,.8698,-1.1177;1.609,2.0398,-2.0649;2.3246,-.8652,.3042;.1551,-.9494,.3856;3.4102,-.1923,-.2508;3.9801,1.4285,-1.5782;2.467,-1.703,.9891;4.4338,-.4902,-.0116;-2.4955,-1.273,2.9193; Gaussian 16 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 63 C1[X(C7H12BN3)] RwB97XD 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 0 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:-2.5035,.9382,.1802;-2.5198,-.444,-.5031;-3.2715,1.6064,-.2425;-1.5176,1.4118,.0246;-3.5062,-.6454,-.9627;-1.7583,-.4907,-1.2978;-2.7421,.6325,1.5855;-2.7557,1.384,2.2578;-2.2478,-1.3713,.5904;-2.2766,-2.3627,.4049;-2.499,-.7364,1.8395;.7954,.5704,-.8604;1.8376,1.2093,-1.3879;1.0364,-.4463,-.031;3.1632,.8698,-1.1177;1.609,2.0398,-2.0649;2.3246,-.8652,.3042;.1551,-.9494,.3856;3.4102,-.1923,-.2508;3.9801,1.4285,-1.5782;2.467,-1.703,.9891;4.4338,-.4902,-.0116;-2.4955,-1.273,2.9193; chk=75_H.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 12 12 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 509 A 509 765 576 40 40 553.3012527474 23 23 23 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 -0.0127800110 0.000000 1.541978 0.000000 1.102269 2.199399 0.000000 1.104769 2.174195 1.784715 0.000000 2.195269 1.106582 2.375858 3.026746 0.000000 2.186620 1.101614 2.793061 2.329400 1.786373 0.000000 1.457870 2.360246 2.137870 2.131493 2.951281 3.246963 0.000000 2.139799 3.319619 2.562564 2.553589 3.879793 4.141397 1.008398 0.000000 2.359562 1.459340 3.257110 2.932451 2.126566 2.140175 2.291265 3.260365 0.000000 3.316347 2.136628 4.142873 3.868869 2.516172 2.583114 3.252987 4.207223 1.009029 0.000000 2.357506 2.360929 3.228086 2.978639 2.979047 3.232930 1.413338 2.176476 1.423579 2.180022 0.000000 3.478616 3.485300 4.242013 2.615579 4.471216 2.799743 4.301173 4.795345 3.890478 4.431842 4.455396 0.000000 4.623618 4.743820 5.250989 3.646072 5.672472 3.978570 5.490680 5.866863 5.221461 5.735878 5.745305 1.331433 0.000000 3.806855 3.587432 4.776629 3.158903 4.641369 3.068775 4.248929 4.792500 3.468057 3.852081 4.010221 1.334070 2.285648 0.000000 5.813822 5.865200 6.535566 4.848561 6.841053 5.109276 6.498906 6.833114 6.100712 6.508365 6.586784 2.400491 1.394735 2.726984 0.000000 4.813114 5.065100 5.227586 3.812551 5.881298 4.281380 5.851259 6.177819 5.793123 6.370191 6.310863 2.066801 1.095581 3.262683 2.163669 0.000000 5.155430 4.929320 6.142015 4.475033 5.970879 4.401989 5.436565 5.889395 4.609246 4.839866 5.063740 2.399126 2.720953 1.395494 2.394800 3.816174 0.000000 3.267016 2.863694 4.320691 2.916117 3.913465 2.589553 3.512217 4.174005 2.448247 2.812699 3.033739 2.066938 3.261282 1.096921 3.823327 4.129585 2.172679 0.000000 6.036230 5.940772 6.919607 5.189693 6.967667 5.281987 6.473267 6.840793 5.840436 6.122144 6.291641 2.791205 2.393833 2.397501 1.393075 3.393745 1.392567 3.402042 0.000000 6.735660 6.849158 7.375701 5.726592 7.792540 6.057325 7.471951 7.751608 7.164347 7.579712 7.638484 3.375481 2.162010 3.817613 1.091562 2.496518 3.397757 4.913363 2.171118 0.000000 5.686506 5.355433 6.737928 5.148779 6.372337 4.955160 5.739739 6.198032 4.743238 4.824777 5.130187 3.373951 3.811519 2.160235 3.397465 4.906261 1.091507 2.505397 2.170086 4.322831 0.000000 7.085418 6.971135 7.988777 6.248074 7.998206 6.324312 7.436669 7.768611 6.766239 6.979183 7.179897 3.883747 3.394479 3.397748 2.165099 4.312354 2.165357 4.321520 1.092542 2.518271 2.518023 0.000000 3.520250 3.521496 4.346280 4.067419 4.060161 4.351953 2.338913 2.750411 2.344145 2.749159 1.205749 5.339852 6.594635 4.675612 7.273875 7.256889 5.498955 3.681010 6.789305 8.334156 5.341968 7.564207 0.000000 C7H12BN3 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 0 136.906 AuxInfo=1/0/N:19,15,17,13,14,12;1,2,11,7,9/E:(2,3)(4,5);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:23nCCHHHHNHNHBN2C3C3C3HC3HC3HHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;/rC:2.2938,-1.1831,.2933;2.2405,-.5017,-1.089;2.8643,-2.1255,.2569;1.2668,-1.4198,.6245;3.0819,-.8348,-1.7259;1.3014,-.7531,-1.6071;2.922,-.1831,1.1481;3.0526,-.3842,2.1276;2.346,.9197,-.7759;2.4052,1.5812,-1.5356;2.8679,1.0904,.5375;-1.1216,-.7491,-.2043;-2.3152,-1.318,-.0482;-1.0492,.582,-.1547;-3.4887,-.5945,.1634;-2.3436,-2.4123,-.0934;-2.1631,1.3969,.052;-.0509,1.0169,-.2864;-3.4085,.7953,.2148;-4.4415,-1.113,.2853;-2.0491,2.4819,.0849;-4.3036,1.3997,.3797;3.1958,2.1371,1.0381; 2.4512127 0.5034182 0.4649241 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= 574 574 574 574 574 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -462.916251092381 -462.974071144061 -0.057820051679 -463.153299225062 -0.179228081001 -463.153795896034 -0.000496670972 -463.153831692019 -0.000035795985 -463.153836203536 -0.000004511517 -463.153836566070 -0.000000362534 -463.153836627114 -0.000000061044 -463.153836635967 -0.000000008853 -463.153836636469 -0.000000000502 -463.153836636543 -0.000000000074 -463.153836637 11 4.605803362097e+02 -2.183500576029e+03 7.064779304464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572187970 LenY= 1571855618 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. PT1325.200S Mon Sep 9 18:06:20 2024 -14.43305 -14.40548 -14.40355 -10.32460 -10.31939 -10.31167 -10.30072 -10.30061 -10.29925 -10.29778 -6.82139 -1.04684 -1.01363 -0.93166 -0.90659 -0.86209 -0.79528 -0.72584 -0.72267 -0.67806 -0.64179 -0.62174 -0.57086 -0.55973 -0.55565 -0.55012 -0.51420 -0.50651 -0.49391 -0.48989 -0.46409 -0.45379 -0.44525 -0.43315 -0.41541 -0.37181 -0.37103 -0.34331 -0.33771 -0.28792 0.03468 0.04781 0.11084 0.11356 0.12952 0.13397 0.14935 0.15873 0.16500 0.17270 0.17524 0.17992 0.18628 0.19481 0.21134 0.21455 0.22616 0.23141 0.23903 0.24807 0.25956 0.26787 0.27484 0.28141 0.28740 0.29265 0.30311 0.31017 0.31288 0.31877 0.31891 0.33202 0.35145 0.36559 0.37021 0.38613 0.40488 0.40559 0.41813 0.42745 0.43375 0.43907 0.45098 0.45342 0.47132 0.47901 0.48487 0.48638 0.49544 0.49738 0.50158 0.50650 0.51378 0.51950 0.52033 0.53352 0.53674 0.54013 0.54480 0.55235 0.56058 0.57530 0.57929 0.58454 0.59046 0.59319 0.60693 0.62373 0.63574 0.63943 0.65536 0.66235 0.67320 0.69230 0.70882 0.71434 0.73076 0.73827 0.74174 0.74924 0.75145 0.76229 0.76649 0.77351 0.79777 0.82249 0.84166 0.84195 0.85424 0.86614 0.88064 0.88744 0.89851 0.91102 0.91586 0.92845 0.93173 0.94617 0.95706 0.99202 1.00489 1.02810 1.03007 1.04145 1.05243 1.05545 1.06011 1.06829 1.07602 1.09262 1.09622 1.10316 1.11067 1.11217 1.13314 1.16904 1.17066 1.18024 1.18493 1.19743 1.20768 1.21575 1.22892 1.24257 1.25176 1.26330 1.27857 1.28007 1.29400 1.31482 1.32146 1.33411 1.33736 1.34087 1.35073 1.35313 1.36977 1.37878 1.38561 1.38768 1.40383 1.41860 1.43180 1.43224 1.44747 1.46302 1.47569 1.49237 1.50064 1.51639 1.52295 1.52931 1.53642 1.55223 1.57219 1.57887 1.58364 1.59583 1.60801 1.61771 1.62782 1.63485 1.64885 1.65919 1.66766 1.68015 1.69427 1.70538 1.72918 1.74692 1.77137 1.77510 1.78223 1.80136 1.81111 1.83129 1.84526 1.85287 1.85842 1.88324 1.90306 1.90528 1.92170 1.95183 1.98222 2.00239 2.01188 2.02061 2.02471 2.05566 2.06624 2.10553 2.11180 2.11443 2.16477 2.18508 2.19705 2.19965 2.21688 2.25814 2.27062 2.29000 2.31325 2.35333 2.37895 2.40117 2.42561 2.43822 2.45776 2.47044 2.47726 2.49097 2.51087 2.53307 2.55179 2.55447 2.56826 2.58502 2.59891 2.61784 2.62261 2.63205 2.65624 2.68222 2.68548 2.73744 2.74029 2.74614 2.77359 2.78552 2.79723 2.79944 2.81307 2.81964 2.83591 2.83887 2.87058 2.87965 2.89089 2.89936 2.91222 2.93005 2.95847 2.97572 2.98837 2.99866 3.00370 3.01882 3.03631 3.04751 3.05189 3.07584 3.08917 3.10489 3.10830 3.10981 3.12002 3.13273 3.15661 3.17759 3.18100 3.19242 3.19521 3.20874 3.21744 3.22064 3.23302 3.23916 3.26089 3.26666 3.27591 3.28970 3.29383 3.31760 3.33880 3.34343 3.36775 3.37686 3.38241 3.40595 3.40818 3.41140 3.43792 3.43973 3.45302 3.46005 3.47736 3.48981 3.49505 3.49627 3.50279 3.50973 3.52140 3.54870 3.57834 3.59415 3.60601 3.61524 3.63853 3.64614 3.65417 3.67197 3.68181 3.69119 3.70874 3.71041 3.73054 3.73767 3.73891 3.74192 3.75625 3.78428 3.78839 3.79344 3.80058 3.81112 3.87718 3.87871 3.88976 3.90138 3.90338 3.91250 3.91406 3.91618 3.93265 3.94429 3.95769 3.96163 3.97607 3.98217 4.00255 4.01748 4.03474 4.04383 4.06108 4.07276 4.08614 4.10210 4.11055 4.11898 4.13484 4.15178 4.16178 4.17800 4.19547 4.22228 4.22958 4.24058 4.25429 4.26294 4.27177 4.28195 4.29484 4.30133 4.31481 4.31870 4.33464 4.34601 4.36720 4.37529 4.39393 4.40943 4.42951 4.43815 4.44530 4.45179 4.46012 4.47344 4.50678 4.51590 4.52720 4.54559 4.56109 4.56416 4.57263 4.61563 4.67417 4.68031 4.68480 4.69772 4.70353 4.71274 4.72525 4.74278 4.79520 4.80888 4.81511 4.81825 4.82556 4.83613 4.85258 4.90075 4.91424 4.92631 4.94470 4.96075 4.96492 4.98599 4.99442 5.00832 5.01828 5.03803 5.05702 5.06867 5.10091 5.11563 5.12317 5.12967 5.13718 5.16106 5.19391 5.22187 5.24637 5.25622 5.26623 5.26652 5.27231 5.30332 5.30668 5.32767 5.36140 5.37346 5.40168 5.41012 5.42045 5.44326 5.46208 5.49992 5.51289 5.52513 5.53203 5.53647 5.55630 5.57084 5.58281 5.62133 5.70169 5.72317 5.72463 5.74543 5.76603 5.81281 5.84065 5.85278 5.86923 5.90592 5.93279 6.02064 6.08826 6.16201 6.21786 6.24489 6.25162 6.32128 6.41721 6.68376 6.81253 6.87132 16.20978 22.94974 23.22405 23.26660 23.36760 23.46173 23.49953 23.79934 32.69291 32.85435 32.96025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H H N H N H B N C C C H C H C H H H H -0.050621 -0.041723 0.074927 0.096573 0.079365 0.089018 -0.260332 0.111721 -0.305303 0.110758 0.086280 -0.328563 -0.011357 0.096460 -0.100968 0.109252 -0.143953 0.118589 -0.107585 0.119243 0.119665 0.125704 0.012850 -0.00000 -2.1069 0.0650 -0.1437 2.1128 -60.8037 -62.2815 -64.8332 -2.5867 -2.3296 -2.6562 1.8358 0.3580 -2.1937 -2.5867 -2.3296 -2.6562 -59.4646 -4.8976 1.6856 -10.8146 -9.9887 1.7899 19.3278 -1.3290 -4.0834 -7.9782 -2540.7449 -474.7422 -223.4539 -37.8080 -43.7167 -17.8247 -15.2016 14.9798 -19.7188 -486.1210 -468.5236 -125.1545 -17.1334 -15.4314 -3.1088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CECILIA 2024-09-09T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-463.1538366 RMSD=9.564e-09 Dipole=0.7928424,0.0127593,-0.2493566 Quadrupole=2.4609613,1.3870153,-3.8479767,-0.4902283,1.1158132,-0.1277781 PG=C01 [X(C7H12B1N3)] 0 -2.5035027412 0.9381878334 0.1801710037 0 -2.5198395533 -0.4440229475 -0.5031473374 0 -3.2714821079 1.6064499855 -0.2424746766 0 -1.5176225212 1.4118347995 0.0245614837 0 -3.5061524247 -0.6454320556 -0.9626524763 0 -1.7583436721 -0.4906551135 -1.2978189132 0 -2.7420641784 0.6324706769 1.5855217175 0 -2.7556992846 1.3839800545 2.2577670795 0 -2.2477765328 -1.3713319014 0.59035784 0 -2.2765926582 -2.362748009 0.4048744085 0 -2.499015221 -0.7364493263 1.8395094804 0 0.7953757735 0.5703729855 -0.8604449735 0 1.8376448622 1.2092785542 -1.3878817493 0 1.0363805513 -0.4462964314 -0.0309614604 0 3.1631831758 0.8698002675 -1.1177185305 0 1.6089724301 2.0397710678 -2.0648513455 0 2.3246457567 -0.8651586002 0.3041952898 0 0.1551271674 -0.9493676166 0.3856296569 0 3.4102320308 -0.1923255153 -0.2508195917 0 3.980074723 1.4284897778 -1.5782199413 0 2.4670170492 -1.7029958057 0.9891379103 0 4.4337888734 -0.4902247673 -0.0115781416 0 -2.495457208 -1.2729735327 2.9193055271