Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 40 41 209 (5D, 7F) def2SVP 60 60 C1[X(C7H11BNO2)] C1[X(C7H11BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 140.89139999999998 0 2 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.5175,-1.2883,.0219;.8094,-1.7119,-.0579;1.84,-.773,-.1002;1.5437,.5901,-.0639;-.8136,.0742,.0588;-1.3298,-2.0286,.0557;1.0426,-2.7861,-.0862;2.8859,-1.1068,-.1625;2.3565,1.3301,-.0973;-1.8594,.4083,.1215;.2171,1.0135,.0155;-.1184,2.5569,.0563;1.0193,3.5938,.0085;-1.5831,3.0245,.1439;1.4086,3.937,1.341;2.1991,4.6574,1.3072;.5707,4.351,1.8619;1.7474,3.0594,1.8508;-2.0944,3.242,-1.1737;-1.5094,3.992,-1.6639;-2.0443,2.3299,-1.7309;-3.112,3.5671,-1.1123; /usr/local/CompChem/Gaussian/g16/g16 Output=59_rad.log chk=59_rad.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 12 12 12 12 12 1 1 1 1 1 14 11 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 3 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 11 12 12 13 14 15 15 15 19 19 19 2 5 6 3 7 4 8 9 11 10 11 12 13 14 15 19 16 17 18 20 21 22 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.0997 1.3948 1.0996 1.3951 1.58 1.54 1.54 1.43 1.43 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 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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 11 11 13 12 12 13 13 13 16 16 17 14 14 14 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 15 15 15 15 15 15 19 19 19 19 19 19 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 12 12 13 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 119.9985 119.9972 120.0043 120.0086 119.9808 120.0105 119.9942 120.0128 119.993 119.9811 119.994 120.0249 120.008 120.0 119.992 120.0047 119.9976 119.9976 120.0 120.0 120.0 109.5 109.5 109.4712 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 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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 11 14 11 13 12 12 12 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 14 14 14 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 19 19 19 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 12 5 12 4 12 4 12 13 14 13 14 15 15 19 19 16 17 18 20 21 22 0.0323 179.9532 -179.9729 -0.052 179.9892 0.0149 -0.0055 -179.9798 -0.0568 179.9619 -179.9777 0.041 -179.9964 0.0341 -0.0151 -179.9846 0.0131 -179.9869 -179.9563 0.0437 -0.0376 179.9624 179.9881 -0.0119 0.0 180.0 180.0 0.0 -92.3754 87.6246 -92.3754 87.6246 179.9997 -60.0003 59.9997 -59.9885 60.0116 -179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 220 A 209 A 352 220 579.1450824533 22 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 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00374 0.00850 0.01172 0.01285 0.01518 0.01673 0.01807 0.01987 0.02095 0.02154 0.02155 0.02156 0.02226 0.04313 0.09666 0.09943 0.10343 0.10734 0.14513 0.15736 0.16000 0.16000 0.16000 0.16007 0.16044 0.16193 0.16380 0.16770 0.17451 0.19063 0.21839 0.22002 0.23134 0.24992 0.25086 0.25132 0.25672 0.28880 0.33704 0.33719 0.33722 0.33726 0.34071 0.34256 0.36404 0.37228 0.37230 0.37239 0.37323 0.38944 0.41093 0.41965 0.43052 0.43420 0.46443 0.46467 0.47266 0.49560 0.62862 -1.27596783e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67722 2.57863 2.06344 2.67722 2.05882 2.57863 2.06344 2.05638 2.65377 2.05638 2.65378 2.73361 2.58155 2.58153 2.64630 2.64630 2.07745 2.08320 2.08386 2.08320 2.08386 2.07745 2.11667 2.10571 2.06080 2.03865 2.12227 2.12227 2.11667 2.10571 2.06080 2.14974 2.12386 2.00959 2.14974 2.12386 2.00959 2.04666 2.11826 2.11826 2.03808 2.03809 2.20702 2.20048 2.20048 1.88932 1.95325 1.95748 1.88273 1.88514 1.89332 1.95321 1.95747 1.88933 1.89330 1.88277 1.88516 -0.00000 3.14159 -3.14124 0.00035 -3.13872 0.00002 0.00252 3.14127 -0.00001 -3.14126 3.14158 0.00034 -3.13873 0.00001 0.00252 3.14127 0.00000 3.14159 3.13896 -0.00264 -0.00002 3.14158 3.13894 -0.00265 0.07973 -3.06184 -3.06186 0.07975 -2.74191 0.39966 -2.74185 0.39977 2.74284 -1.46779 0.66477 -1.46792 0.66458 2.74268 -0.00000 -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 -0.00001 -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 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 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 0.00002 -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 -0.00002 -0.00003 0.00006 0.00010 0.00009 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 -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 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00005 0.00006 0.00005 -0.00010 -0.00009 -0.00005 -0.00006 0.00044 0.00043 0.00048 0.00060 0.00065 0.00061 -0.00000 -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 -0.00003 -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 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00007 0.00010 0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00003 -0.00002 0.00003 -0.00005 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00008 0.00007 0.00009 0.00007 -0.00001 0.00001 -0.00016 -0.00018 -0.00006 -0.00008 -0.00005 -0.00004 0.00005 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00012 0.00020 0.00020 -0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00006 0.00002 -0.00003 0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00015 0.00012 0.00015 0.00012 -0.00011 -0.00008 -0.00021 -0.00024 0.00038 0.00035 0.00043 0.00056 0.00070 0.00062 2.67722 2.57863 2.06344 2.67722 2.05882 2.57863 2.06344 2.05638 2.65377 2.05638 2.65377 2.73363 2.58153 2.58154 2.64627 2.64627 2.07746 2.08320 2.08386 2.08320 2.08386 2.07745 2.11667 2.10571 2.06080 2.03865 2.12227 2.12227 2.11667 2.10571 2.06080 2.14973 2.12386 2.00959 2.14973 2.12386 2.00959 2.04665 2.11827 2.11827 2.03802 2.03802 2.20714 2.20069 2.20068 1.88931 1.95327 1.95750 1.88270 1.88510 1.89336 1.95328 1.95750 1.88931 1.89336 1.88270 1.88510 -0.00001 3.14158 -3.14126 0.00034 -3.13874 0.00003 0.00251 3.14128 -0.00001 -3.14125 3.14158 0.00034 -3.13873 0.00003 0.00252 3.14128 -0.00002 3.14158 3.13896 -0.00264 -0.00001 3.14158 3.13897 -0.00263 0.07988 -3.06172 -3.06171 0.07987 -2.74202 0.39958 -2.74206 0.39952 2.74322 -1.46744 0.66520 -1.46736 0.66528 2.74331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001500 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.029142e-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 1 1 1 2 2 3 3 4 4 5 5 11 12 12 13 14 15 15 15 19 19 19 2 5 6 3 7 4 8 9 11 10 11 12 13 14 15 19 16 17 18 20 21 22 1.4167 1.3646 1.0919 1.4167 1.0895 1.3646 1.0919 1.0882 1.4043 1.0882 1.4043 1.4466 1.3661 1.3661 1.4004 1.4004 1.0993 1.1024 1.1027 1.1024 1.1027 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 11 11 13 12 12 13 13 13 16 16 17 14 14 14 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 15 15 15 15 15 15 19 19 19 19 19 19 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 12 12 13 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 121.2764 120.6485 118.0751 116.8062 121.5969 121.5969 121.2765 120.6486 118.075 123.1709 121.688 115.1409 123.171 121.6881 115.1408 117.2649 121.3676 121.3676 116.7732 116.774 126.4528 126.0785 126.0783 108.2499 111.9129 112.1554 107.8728 108.0108 108.4795 111.9109 112.155 108.2507 108.4783 107.8745 108.0119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 11 14 11 13 12 12 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 14 14 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 19 19 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 12 5 12 4 12 4 12 13 14 13 14 15 15 19 19 16 17 18 20 21 -0.0002 179.9998 -179.9799 0.02 -179.8357 0.001 0.1446 179.9813 -0.0007 -179.9808 179.9993 0.0193 -179.836 0.0008 0.1446 179.9814 0.0 179.9998 179.8491 -0.1512 -0.0009 179.9993 179.8481 -0.1517 4.5683 -175.4306 -175.4319 4.5692 -157.0999 22.8989 -157.0963 22.9049 157.153 -84.0983 38.0883 -84.1056 38.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0118034784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.5175,-1.2883,.0219;.8094,-1.7119,-.0579;1.84,-.773,-.1002;1.5437,.5901,-.0639;-.8136,.0743,.0588;-1.3298,-2.0286,.0557;1.0426,-2.7861,-.0862;2.8859,-1.1068,-.1625;2.3565,1.3302,-.0973;-1.8594,.4083,.1215;.2171,1.0135,.0155;-.1184,2.5569,.0563;1.0193,3.5938,.0085;-1.5831,3.0245,.1439;1.4086,3.937,1.341;2.1991,4.6574,1.3072;.5707,4.351,1.8619;1.7474,3.0594,1.8508;-2.0944,3.242,-1.1737;-1.5094,3.992,-1.6639;-2.0443,2.3299,-1.7309;-3.112,3.567,-1.1123; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 1.394829 2.416183 2.790080 2.416236 0.000000 1.099610 2.165553 3.412986 3.889675 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.889760 4.320860 2.494768 0.000000 3.889745 3.413024 2.165678 1.099680 3.413344 4.989355 4.320917 2.494678 0.000000 2.165365 3.413128 3.889684 3.412999 1.099604 2.494641 4.320704 4.989364 4.320988 0.000000 2.416183 2.789946 2.416356 1.394825 1.395138 3.413102 3.889601 3.413209 2.165606 2.165471 0.000000 3.866026 4.369946 3.866315 2.577907 2.578172 4.742886 5.469601 4.743093 2.766515 2.766208 1.580000 0.000000 5.118220 5.310174 4.444570 3.049954 3.968475 6.093586 6.380639 5.060540 2.631198 4.294950 2.702073 1.540000 0.000000 4.444117 5.310135 5.118396 3.968182 3.050099 5.060206 6.380446 6.093729 4.295244 2.630829 2.702073 1.540000 2.667358 0.000000 5.723048 5.850247 4.944439 3.632293 4.637125 6.688765 6.882675 5.466542 3.124544 4.961703 3.423947 2.426256 1.430000 3.349030 0.000000 6.662016 6.660460 5.621311 4.341889 5.624910 7.663024 7.660603 5.988148 3.614957 5.994284 4.344480 3.368573 2.051796 4.280706 1.070000 0.000000 6.030900 6.364077 5.631804 4.335919 4.843398 6.897436 7.413303 6.264739 4.019128 4.947685 3.830610 2.637033 2.051796 3.057815 1.070000 1.747303 0.000000 5.232280 5.223774 4.301469 3.131285 4.322153 6.211241 6.198297 4.765210 2.675171 4.798687 3.145775 2.637028 2.051796 3.742575 1.070000 1.747303 1.747303 0.000000 4.943682 5.849616 5.722947 4.636841 3.632398 5.465908 6.882005 6.688663 4.962238 3.124613 3.423947 2.426256 3.349030 1.430000 4.367769 5.156708 4.188975 4.892869 0.000000 5.630921 6.363168 6.030649 4.842989 4.335952 6.263974 7.412471 6.897152 4.948178 4.019128 3.830470 2.636934 3.057731 2.051796 4.188938 4.798237 4.109417 4.881576 1.070000 0.000000 4.300545 5.222844 5.232065 4.321987 3.131352 4.764376 6.197376 6.211076 4.799422 2.675494 3.145855 2.637128 3.742719 2.051796 4.892979 5.714267 4.881711 5.266611 1.070000 1.747303 0.000000 5.620675 6.660003 6.661988 5.624667 4.342063 5.987652 7.660019 7.662995 5.994790 3.615141 4.344546 3.368573 4.280641 2.051796 5.156634 5.937148 4.798183 5.714099 1.070000 1.747303 1.747303 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.5086,1.1283,-.4316;3.2061,0,.0006;2.5088,-1.1285,.4315;1.1134,-1.1285,.4315;1.1137,1.1282,-.4322;3.0585,2.0177,-.7718;4.3057,.0001,.0002;3.0585,-2.0181,.7716;.5639,-2.0183,.7714;.5638,2.0174,-.7726;.4161,-.0002,-.0002;-1.1639,0,0;-1.934,-1.2454,.4768;-1.9338,1.2457,-.4766;-2.2213,-2.0868,-.6432;-2.7563,-2.952,-.3114;-2.8172,-1.5483,-1.3502;-1.3053,-2.3896,-1.1061;-2.2206,2.0871,.6435;-2.8162,1.5488,1.3508;-1.3044,2.3899,1.106;-2.7556,2.9524,.3119; 1.6818591 0.7574677 0.5627039 -19.25548 -19.25544 -14.50709 -10.34174 -10.34172 -10.33565 -10.33564 -10.30987 -10.30984 -10.29649 -6.96967 -1.09507 -1.07594 -1.05267 -0.89977 -0.85972 -0.77310 -0.76794 -0.73316 -0.72410 -0.65251 -0.59600 -0.58114 -0.55940 -0.55732 -0.55056 -0.53918 -0.53101 -0.52489 -0.51669 -0.51044 -0.50634 -0.45050 -0.44304 -0.41599 -0.40907 -0.39495 -0.36457 -0.35858 -0.34941 -0.20427 0.04886 0.06013 0.12093 0.15176 0.16455 0.18293 0.18397 0.19470 0.19847 0.20650 0.20942 0.22319 0.22424 0.23546 0.24184 0.25429 0.28532 0.30399 0.30543 0.33897 0.36234 0.37424 0.37991 0.40800 0.43489 0.44600 0.48075 0.49263 0.49963 0.52471 0.53739 0.54349 0.54899 0.55277 0.55925 0.56322 0.57082 0.57264 0.60913 0.62383 0.63748 0.64613 0.69571 0.70407 0.70896 0.71970 0.72799 0.73821 0.74582 0.75517 0.76671 0.76746 0.77349 0.77443 0.79187 0.80338 0.81012 0.81565 0.84382 0.85347 0.85602 0.86678 0.88157 0.91702 1.02106 1.03479 1.06513 1.07226 1.10609 1.14298 1.14811 1.21692 1.22259 1.24270 1.27175 1.27625 1.31139 1.31942 1.34424 1.36137 1.36639 1.37844 1.40053 1.41633 1.42095 1.44346 1.46892 1.49128 1.54938 1.55190 1.58244 1.61665 1.63441 1.64652 1.69486 1.70329 1.75065 1.75871 1.78352 1.81526 1.82465 1.83745 1.84150 1.84163 1.85580 1.86973 1.87312 1.88246 1.88657 1.92568 1.94653 1.97904 1.99366 2.00109 2.02152 2.03407 2.05069 2.05806 2.05877 2.06523 2.07372 2.09515 2.16026 2.20597 2.21530 2.28743 2.29564 2.30556 2.36736 2.37817 2.41119 2.44365 2.45751 2.48564 2.48937 2.49703 2.49847 2.51030 2.63031 2.66136 2.68805 2.78296 2.79104 2.79736 2.79834 2.80204 2.81998 2.82148 2.90199 2.90644 2.94152 2.95331 2.97987 3.00397 3.03215 3.06699 3.11898 3.12275 3.14495 3.14652 3.17530 3.17684 3.25649 3.27231 3.37633 3.49626 3.50177 3.69888 -19.25550 -19.25546 -14.50579 -10.33749 -10.33745 -10.33550 -10.33550 -10.31203 -10.31199 -10.29114 -6.96808 -1.09404 -1.07574 -1.04642 -0.89387 -0.85250 -0.77201 -0.76759 -0.72273 -0.71878 -0.64841 -0.59308 -0.57723 -0.55600 -0.55522 -0.54894 -0.53610 -0.52783 -0.52347 -0.51483 -0.50919 -0.49069 -0.44865 -0.43906 -0.41459 -0.40644 -0.37230 -0.36372 -0.34937 -0.33707 0.01307 0.05765 0.09118 0.12378 0.15243 0.16819 0.18622 0.18698 0.19765 0.20528 0.20979 0.21578 0.22461 0.22610 0.23745 0.24547 0.25516 0.28818 0.30972 0.31041 0.34156 0.36591 0.37673 0.38298 0.41265 0.43691 0.45408 0.48263 0.49473 0.50053 0.52727 0.54217 0.54472 0.55180 0.55500 0.56402 0.56897 0.57278 0.57744 0.61338 0.63197 0.63380 0.65442 0.70182 0.70756 0.70991 0.72272 0.73306 0.73930 0.74739 0.75711 0.76762 0.76825 0.77580 0.77597 0.79069 0.80453 0.81172 0.82121 0.84752 0.85548 0.85795 0.87077 0.88396 0.91968 1.02388 1.03851 1.07050 1.07425 1.10836 1.14724 1.15017 1.22699 1.22874 1.24350 1.27619 1.27730 1.31579 1.32374 1.35345 1.36823 1.37168 1.38599 1.40129 1.42211 1.42385 1.44790 1.47157 1.49202 1.55049 1.55401 1.58615 1.61723 1.63482 1.64673 1.69900 1.70712 1.75274 1.76038 1.78713 1.82099 1.82531 1.84216 1.84222 1.84400 1.86473 1.87157 1.87362 1.88592 1.89055 1.92629 1.94729 1.98222 2.00193 2.00437 2.02359 2.03723 2.05421 2.06026 2.06141 2.07099 2.07437 2.10506 2.16364 2.20675 2.21750 2.28961 2.29583 2.31627 2.36972 2.38597 2.41656 2.44403 2.45780 2.48705 2.49306 2.50468 2.50536 2.51239 2.63382 2.67132 2.69202 2.78399 2.79436 2.79796 2.80275 2.81361 2.82010 2.82168 2.90294 2.90693 2.94306 2.95441 2.98031 3.01128 3.03401 3.06956 3.11921 3.12334 3.14639 3.14709 3.17697 3.17829 3.25783 3.27327 3.37859 3.49689 3.50225 3.70158 2-A. 0.8246 0.0005 -0.0013 0.8246 -63.7428 -57.5489 -68.0917 0.0023 -0.0019 2.3153 -0.6150 5.5789 -4.9639 0.0023 -0.0019 2.3153 -0.3422 -0.0018 -0.0031 -10.4664 0.0001 -0.0102 -10.3303 0.0055 0.0016 -16.0116 -1662.3184 -731.4629 -173.1069 0.0427 -0.0292 -0.0092 -7.8518 -0.0108 1.6885 -368.4785 -334.8063 -161.0617 4.1521 -0.0048 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; 0.000000 1.416725 0.000000 2.413404 1.416723 0.000000 2.765807 2.424132 1.364553 0.000000 1.364552 2.424132 2.765806 2.398140 0.000000 1.091927 2.185544 3.417744 3.857345 2.111107 0.000000 2.193508 1.089482 2.193507 3.413802 3.413803 2.544205 0.000000 3.417745 2.185544 1.091927 2.111106 3.857344 4.346008 2.544205 0.000000 3.852157 3.430319 2.161259 1.088190 3.359750 4.942983 4.342019 2.474392 0.000000 2.161260 3.430320 3.852157 3.359749 1.088190 2.474396 4.342021 4.942983 4.213169 0.000000 2.418122 2.837794 2.418122 1.404317 1.404317 3.391580 3.927276 3.391579 2.110623 2.110623 0.000000 3.741986 4.284358 3.741986 2.485857 2.485857 4.596640 5.373840 4.596639 2.631513 2.631511 1.446564 0.000000 4.812714 5.049246 4.158596 2.794659 3.693412 5.767525 6.112135 4.764107 2.368397 3.981807 2.395645 1.366095 0.000000 4.158608 5.049254 4.812715 3.693411 2.794671 4.764124 6.112144 5.767524 3.981801 2.368412 2.395647 1.366087 2.439275 0.000000 6.109671 6.392810 5.477926 4.120002 4.924278 7.023943 7.454461 6.012797 3.558897 5.043993 3.704182 2.465839 1.400361 3.035078 0.000000 6.726419 6.801801 5.717959 4.416412 5.654640 7.707836 7.816912 6.067306 3.626867 5.920922 4.330854 3.306297 2.033166 4.072438 1.099338 0.000000 6.692785 7.076746 6.224477 4.864533 5.447448 7.553410 8.149393 6.794117 4.350851 5.430925 4.322517 2.979524 2.080502 3.255122 1.102382 1.779791 0.000000 6.263960 6.664047 5.864820 4.542370 5.044158 7.107784 7.725730 6.465640 4.116304 5.038053 3.970025 2.712044 2.083685 2.954564 1.102732 1.781635 1.789383 0.000000 5.477918 6.392800 6.109659 4.924267 4.119996 6.012793 7.454450 7.023930 5.043984 3.558893 3.704173 2.465830 3.035089 1.400361 3.100267 4.197319 2.871933 2.986010 0.000000 6.224471 7.076749 6.692798 5.447465 4.864526 6.794105 8.149396 7.553426 5.430952 4.350830 4.322525 2.979538 3.255171 2.080480 2.871991 3.914062 2.659540 2.447454 1.102384 0.000000 5.864811 6.664014 6.263905 5.044095 4.542362 6.465651 7.725698 7.107719 5.037974 4.116326 3.969980 2.711983 2.954488 2.083680 2.985886 4.012992 2.447285 3.220598 1.102732 1.789371 0.000000 5.717928 6.801766 6.726382 5.654607 4.416385 6.067281 7.816875 7.707797 5.920893 3.626847 4.330824 3.306275 4.072436 2.033175 4.197324 5.293794 3.913992 4.013151 1.099337 1.779812 1.781648 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.6214,1.204,-.0808;3.3636,0,0;2.6213,-1.204,.0808;1.2568,-1.1964,.0803;1.2568,1.1964,-.0803;3.1298,2.1681,-.1459;4.4531,0,0;3.1298,-2.1681,.1459;.6563,-2.1017,.1437;.6563,2.1017,-.1437;.5258,0,0;-.9207,0,0;-1.5361,-1.2065,.1784;-1.5361,1.2065,-.1784;-2.8384,-1.5347,-.2183;-2.902,-2.6274,-.3208;-3.5871,-1.2207,.5274;-3.1029,-1.0851,-1.1899;-2.8384,1.5347,.2183;-3.5871,1.2207,-.5274;-3.1029,1.085,1.1898;-2.902,2.6274,.321; 2.3388056 0.6928055 0.5415429 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= 220 219 220 220 220 MxSgAt= 22 MxSgA2= 22. 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= 219 219 219 219 219 MxSgAt= 22 MxSgA2= 22. 1 0.7913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.05148 0.08065 -0.05161 0.06271 0.06240 0.00203 -0.00676 0.00204 -0.00558 -0.00555 -0.00941 0.03210 0.00841 0.00842 0.01123 0.00027 0.00005 0.00002 0.01124 0.00005 0.00002 0.00027 -57.87680 90.66623 -58.02147 70.49446 70.14569 9.09018 -30.19659 9.11790 -24.92830 -24.82078 -3.03980 46.03807 -5.09936 -5.10234 12.62193 1.20130 0.21090 0.09973 12.63709 0.21018 0.10033 1.20250 -20.65188 32.35197 -20.70350 25.15417 25.02972 3.24360 -10.77489 3.25349 -8.89504 -8.85667 -1.08468 16.42753 -1.81958 -1.82064 4.50382 0.42865 0.07525 0.03559 4.50923 0.07500 0.03580 0.42908 -19.30562 30.24300 -19.35388 23.51442 23.39808 3.03216 -10.07250 3.04140 -8.31518 -8.27932 -1.01397 15.35665 -1.70096 -1.70196 4.21022 0.40071 0.07035 0.03327 4.21528 0.07011 0.03347 0.40111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.084613 -0.228275 0.084839 -0.196463 -0.195621 0.006970 0.033698 0.007002 -0.012832 -0.012761 -0.137553 -0.051395 -0.008434 -0.008450 -0.000247 0.000656 0.002180 0.000005 -0.000251 0.002177 -0.000003 0.000653 0.043725 -0.157351 0.043983 -0.118701 -0.118005 -0.001714 -0.029213 -0.001729 0.013843 0.013770 -0.069591 -0.048496 -0.021164 -0.021182 0.002777 0.000986 -0.001156 0.002507 0.002782 -0.001153 0.002515 0.000989 -0.128338 0.385626 -0.128823 0.315164 0.313627 -0.005256 -0.004485 -0.005273 -0.001010 -0.001010 0.207144 0.099892 0.029598 0.029632 -0.002530 -0.001642 -0.001025 -0.002512 -0.002531 -0.001024 -0.002512 -0.001642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.007301 -0.000031 0.007387 0.002520 -0.002597 -0.004403 0.000012 0.004419 0.020096 -0.020015 0.000007 0.000013 -0.010205 0.010201 0.005014 0.002362 0.002515 0.002840 -0.005018 -0.002518 -0.002837 -0.002362 0.002632 -0.000066 -0.002514 -0.003660 0.003388 0.001673 -0.000021 -0.001668 -0.007521 0.007491 0.000036 0.000067 -0.005406 0.005427 0.002174 0.000132 0.002568 0.001383 -0.002174 -0.002568 -0.001377 -0.000132 -0.077175 0.243573 -0.077272 0.193629 0.192917 -0.001599 0.011082 -0.001583 -0.006416 -0.006413 0.127436 0.058266 0.009566 0.009549 0.004380 0.000098 0.000962 0.002752 0.004380 0.000964 0.002751 0.000098 6.0E-4 0.3575 0.9339 0.4527 0.8326 -0.3191 0.8917 -0.4229 0.1613 -0.1579 0.0693 0.0886 -21.186 9.303 11.883 -7.56 3.32 4.24 -7.067 3.103 3.964 1 C 13 3.0E-4 0.9339 -0.3575 1.0 -2.0E-4 2.0E-4 -1.0E-4 0.3575 0.9339 -0.2506 -0.2283 0.4789 -33.628 -30.632 64.261 -11.999 -10.93 22.93 -11.217 -10.218 21.435 2 C 13 -0.0012 0.3568 0.9342 -0.4538 0.8323 -0.3185 0.8911 0.4243 -0.1609 -0.1583 0.0695 0.0888 -21.247 9.33 11.917 -7.582 3.329 4.252 -7.087 3.112 3.975 3 C 13 0.8582 -0.4784 0.1864 0.5134 0.8026 -0.3037 -0.0043 0.3563 0.9344 -0.1987 -0.1904 0.389 -26.659 -25.544 52.203 -9.512 -9.115 18.627 -8.892 -8.521 17.413 4 C 13 0.86 0.4755 -0.1851 -0.5102 0.8042 -0.3049 0.0038 0.3567 0.9342 -0.1978 -0.1895 0.3873 -26.541 -25.43 51.971 -9.47 -9.074 18.544 -8.853 -8.482 17.336 5 C 13 0.0023 0.3611 0.9325 0.418 0.8468 -0.3289 0.9084 -0.3906 0.149 -0.0059 -0.0033 0.0091 -3.132 -1.743 4.875 -1.118 -0.622 1.74 -1.045 -0.581 1.626 6 H 1 -3.0E-4 0.934 -0.3573 4.0E-4 0.3573 0.934 1.0 1.0E-4 -5.0E-4 -0.0335 -2.0E-4 0.0337 -17.849 -0.131 17.98 -6.369 -0.047 6.416 -5.954 -0.044 5.997 7 H 1 -0.0021 0.3584 0.9336 -0.417 0.8482 -0.3266 0.9089 0.39 -0.1477 -0.0059 -0.0033 0.0092 -3.136 -1.757 4.892 -1.119 -0.627 1.746 -1.046 -0.586 1.632 8 H 1 0.8834 -0.4386 0.165 -0.0012 0.35 0.9367 0.4687 0.8277 -0.3087 -0.0242 -0.0034 0.0276 -12.92 -1.813 14.734 -4.61 -0.647 5.257 -4.31 -0.605 4.915 9 H 1 0.8833 0.4389 -0.1646 5.0E-4 0.3503 0.9366 -0.4688 0.8274 -0.3092 -0.0241 -0.0034 0.0275 -12.86 -1.816 14.676 -4.589 -0.648 5.237 -4.29 -0.606 4.896 10 H 1 1.0 3.0E-4 -2.0E-4 -4.0E-4 0.9315 -0.3636 1.0E-4 0.3636 0.9315 -0.1376 -0.1193 0.2569 -5.305 -4.602 9.908 -1.893 -1.642 3.535 -1.77 -1.535 3.305 11 N 14 6.0E-4 0.9451 -0.3268 1.0 -7.0E-4 -2.0E-4 4.0E-4 0.3268 0.9451 -0.0686 -0.0514 0.12 -11.752 -8.8 20.552 -4.193 -3.14 7.333 -3.92 -2.935 6.855 12 B 11 0.4466 0.8884 -0.1067 0.8769 -0.4109 0.2493 -0.1776 0.2049 0.9625 -0.0274 -0.0052 0.0326 1.986 0.375 -2.361 0.709 0.134 -0.843 0.662 0.125 -0.788 13 O 17 -0.4466 0.8884 -0.1062 0.8769 0.4111 -0.2492 0.1778 0.2044 0.9626 -0.0275 -0.0052 0.0327 1.986 0.377 -2.363 0.709 0.135 -0.843 0.663 0.126 -0.788 14 O 17 0.2625 -0.5884 0.7648 0.8099 -0.2965 -0.5061 0.5246 0.7522 0.3987 -0.0052 -0.0034 0.0086 -0.692 -0.462 1.153 -0.247 -0.165 0.412 -0.231 -0.154 0.385 15 C 13 -0.2147 0.1562 0.9641 0.6994 -0.6645 0.2634 0.6818 0.7308 0.0334 -0.0017 -0.0015 0.0032 -0.883 -0.821 1.704 -0.315 -0.293 0.608 -0.295 -0.274 0.569 16 H 1 -0.5883 0.602 0.5399 -0.034 -0.6855 0.7273 0.8079 0.4095 0.4238 -0.0028 -0.0021 0.0048 -1.467 -1.095 2.562 -0.524 -0.391 0.914 -0.489 -0.365 0.855 17 H 1 -0.0493 -0.3842 0.9219 0.8667 -0.4752 -0.1517 0.4964 0.7915 0.3564 -0.0037 -0.0018 0.0055 -1.992 -0.957 2.949 -0.711 -0.342 1.052 -0.664 -0.319 0.984 18 H 1 -0.2633 -0.5885 0.7644 0.8097 0.296 0.5068 -0.5245 0.7524 0.3985 -0.0052 -0.0034 0.0086 -0.692 -0.463 1.154 -0.247 -0.165 0.412 -0.231 -0.154 0.385 19 C 13 0.5887 0.6022 0.5393 0.0341 -0.6851 0.7277 0.8076 -0.41 -0.4238 -0.0028 -0.0021 0.0048 -1.468 -1.095 2.563 -0.524 -0.391 0.914 -0.49 -0.365 0.855 20 H 1 0.048 -0.3844 0.9219 0.8674 0.4738 0.1524 -0.4953 0.7924 0.3561 -0.0037 -0.0018 0.0055 -1.991 -0.957 2.948 -0.71 -0.342 1.052 -0.664 -0.319 0.983 21 H 1 3.24407907e-01 1.82542421e-04 -5.01171294e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 1 1 1 1 1 7 5 8 8 6 1 1 1 6 1 1 1 -0.013720220 0.024902245 0.000797158 0.005688563 -0.026962910 -0.000635010 0.002243249 0.028766457 0.000567657 0.016692531 -0.029129702 -0.000949506 -0.002985141 -0.032957452 -0.000711572 0.002347409 0.006168305 -0.000042019 -0.001169272 0.005477101 0.000115870 -0.004739659 0.004632650 0.000339728 -0.011974166 0.001729519 -0.000123502 0.010117956 0.006510698 0.000338377 -0.019662371 0.089863789 0.002390808 -0.002611735 0.011984172 0.000316548 -0.057980687 -0.060592777 0.008577316 0.077790191 -0.030557792 -0.010986343 -0.011738022 -0.007762506 -0.029481729 0.015058373 0.013692903 -0.002578312 -0.015506479 0.010555556 0.014719522 0.009780412 -0.016865847 0.015211006 0.014222427 -0.003671653 0.029178757 0.009569561 0.016763230 -0.013998215 -0.002071332 -0.018612345 -0.016147915 -0.019351588 0.006066360 0.003101376 0.089863789 0.022429258 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7889 0.7864 0.7854 0.7824 0.7842 0.7848 0.7850 0.7849 0.7848 0.7839 0.7838 0.7838 0.7834 0.7831 0.7830 0.7829 0.7828 0.7829 0.7831 0.7831 0.7832 0.7833 0.7832 0.7832 0.7832 0.7832 0.7832 open 1 1 1 -502.959569804836 -502.959570166736 -0.000000361900 -502.959570191248 -0.000000024512 -502.959570191776 -0.000000000528 -502.959570191964 -0.000000000187 -502.959570191971 -0.000000000008 -502.959570192 6 0.7832 4.978402611958e+02 -2.353967314031e+03 7.616461128682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7832 (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 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.05051 0.09504 -0.05051 0.05279 0.05279 0.00173 -0.00789 0.00173 -0.00507 -0.00507 0.02436 0.00319 0.00400 0.00400 0.00044 0.00003 0.00027 0.00017 0.00045 0.00027 0.00017 0.00003 -56.78702 106.84088 -56.78712 59.35016 59.34977 7.73957 -35.26358 7.73959 -22.67972 -22.67956 7.87129 4.57071 -2.42607 -2.42626 0.50020 0.15065 1.20065 0.75720 0.50084 1.20061 0.75693 0.15083 -20.26302 38.12348 -20.26306 21.17761 21.17747 2.76167 -12.58292 2.76168 -8.09269 -8.09263 2.80867 1.63094 -0.86568 -0.86575 0.17849 0.05376 0.42842 0.27019 0.17871 0.42841 0.27009 0.05382 -18.94211 35.63828 -18.94215 19.79708 19.79695 2.58164 -11.76266 2.58165 -7.56514 -7.56509 2.62558 1.52462 -0.80925 -0.80931 0.16685 0.05025 0.40049 0.25257 0.16706 0.40048 0.25248 0.05031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.076012 -0.274363 0.076012 -0.181902 -0.181901 0.006540 0.039977 0.006540 -0.009131 -0.009131 -0.212009 -0.008993 -0.017490 -0.017489 0.003491 0.001274 0.002241 0.002298 0.003491 0.002241 0.002298 0.001274 0.061657 -0.289094 0.061657 -0.172976 -0.172974 -0.000010 -0.040039 -0.000011 0.012634 0.012634 -0.205024 -0.032945 -0.027520 -0.027519 -0.001104 0.000007 -0.001000 -0.001175 -0.001104 -0.001000 -0.001175 0.000007 -0.137668 0.563457 -0.137669 0.354878 0.354875 -0.006529 0.000062 -0.006529 -0.003503 -0.003503 0.417033 0.041938 0.045010 0.045008 -0.002387 -0.001281 -0.001241 -0.001123 -0.002387 -0.001241 -0.001123 -0.001281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008761 -0.000001 0.008761 0.002872 -0.002872 -0.003445 -0.000000 0.003445 0.022511 -0.022510 -0.000000 -0.000000 0.000455 -0.000455 0.002155 0.001750 0.000882 0.001025 -0.002155 -0.000882 -0.001025 -0.001750 0.000296 -0.000007 -0.000294 -0.001409 0.001404 0.000225 0.000000 -0.000225 -0.001267 0.001267 0.000000 -0.000000 -0.016112 0.016113 0.000346 0.000273 -0.000435 0.001272 -0.000346 0.000435 -0.001272 -0.000273 -0.013444 0.058107 -0.013442 0.034906 0.034910 -0.000447 0.002732 -0.000447 -0.000889 -0.000890 0.042800 0.006187 0.014420 0.014419 0.000135 0.000209 -0.000145 0.000296 0.000135 -0.000146 0.000296 0.000209 0.0014 0.0671 0.9977 0.4422 0.8949 -0.0607 0.8969 -0.4412 0.0284 -0.1386 0.0582 0.0803 -18.595 7.815 10.78 -6.635 2.789 3.846 -6.203 2.607 3.596 1 C 13 0.0 0.9977 -0.0677 1.0 -0.0 0.0 -0.0 0.0677 0.9977 -0.293 -0.2744 0.5674 -39.323 -36.817 76.14 -14.031 -13.137 27.168 -13.117 -12.281 25.397 2 C 13 -0.0014 0.067 0.9977 -0.4422 0.8949 -0.0607 0.8969 0.4412 -0.0284 -0.1386 0.0582 0.0803 -18.595 7.815 10.78 -6.635 2.789 3.846 -6.203 2.607 3.596 3 C 13 0.9344 -0.3553 0.0255 0.3562 0.9324 -0.0606 -0.0023 0.0657 0.9978 -0.183 -0.1741 0.3572 -24.561 -23.369 47.93 -8.764 -8.339 17.103 -8.193 -7.795 15.988 4 C 13 0.9344 0.3553 -0.0255 -0.3562 0.9324 -0.0606 0.0022 0.0657 0.9978 -0.183 -0.1741 0.3572 -24.561 -23.369 47.93 -8.764 -8.338 17.103 -8.193 -7.795 15.988 5 C 13 9.0E-4 0.0686 0.9976 0.3959 0.9161 -0.0633 0.9183 -0.395 0.0264 -0.0066 -0.0015 0.008 -3.5 -0.783 4.283 -1.249 -0.28 1.528 -1.167 -0.261 1.429 6 H 1 0.0 0.9977 -0.0677 -0.0 0.0677 0.9977 1.0 -0.0 0.0 -0.0402 2.0E-4 0.04 -21.462 0.132 21.33 -7.658 0.047 7.611 -7.159 0.044 7.115 7 H 1 -9.0E-4 0.0686 0.9976 -0.3959 0.9161 -0.0633 0.9183 0.395 -0.0263 -0.0066 -0.0015 0.008 -3.5 -0.783 4.283 -1.249 -0.28 1.528 -1.167 -0.261 1.429 8 H 1 0.8472 -0.5304 0.0304 -8.0E-4 0.056 0.9984 0.5313 0.8459 -0.047 -0.0233 -0.0036 0.0268 -12.416 -1.895 14.311 -4.43 -0.676 5.106 -4.141 -0.632 4.774 9 H 1 0.8472 0.5304 -0.0304 8.0E-4 0.056 0.9984 -0.5313 0.8459 -0.047 -0.0233 -0.0036 0.0268 -12.416 -1.895 14.311 -4.43 -0.676 5.106 -4.141 -0.632 4.774 10 H 1 1.0 0.0 -0.0 -0.0 0.9977 -0.0683 0.0 0.0683 0.9977 -0.212 -0.208 0.42 -8.177 -8.02 16.197 -2.918 -2.862 5.78 -2.727 -2.675 5.403 11 N 14 0.0 0.9966 -0.0818 1.0 -0.0 0.0 -0.0 0.0818 0.9966 -0.0335 -0.009 0.0424 -5.728 -1.54 7.267 -2.044 -0.549 2.593 -1.911 -0.514 2.424 12 B 11 -0.3063 0.9216 -0.2385 0.9254 0.347 0.1524 -0.2232 0.174 0.9591 -0.0314 -0.02 0.0514 2.272 1.445 -3.718 0.811 0.516 -1.327 0.758 0.482 -1.24 13 O 17 0.3063 0.9216 -0.2385 0.9254 -0.3471 -0.1525 0.2233 0.174 0.9591 -0.0314 -0.02 0.0514 2.272 1.445 -3.717 0.811 0.516 -1.326 0.758 0.482 -1.24 14 O 17 -0.0526 -0.0163 0.9985 -0.3676 0.93 -0.0042 0.9285 0.3673 0.0549 -0.0024 -0.002 0.0044 -0.323 -0.263 0.586 -0.115 -0.094 0.209 -0.108 -0.088 0.195 15 C 13 0.0144 -0.175 0.9845 -0.579 0.8012 0.1509 0.8152 0.5722 0.0898 -0.0013 -0.0012 0.0025 -0.701 -0.65 1.351 -0.25 -0.232 0.482 -0.234 -0.217 0.451 16 H 1 0.0186 0.3806 0.9245 -0.2733 0.8914 -0.3615 0.9617 0.2459 -0.1207 -0.0013 -0.0012 0.0025 -0.699 -0.646 1.345 -0.249 -0.231 0.48 -0.233 -0.216 0.449 17 H 1 -0.3735 0.3288 0.8674 -0.1155 0.9113 -0.3952 0.9204 0.2478 0.3024 -0.0016 -0.0014 0.003 -0.831 -0.765 1.596 -0.297 -0.273 0.57 -0.277 -0.255 0.532 18 H 1 0.0526 -0.0164 0.9985 0.3676 0.93 -0.0041 0.9285 -0.3673 -0.055 -0.0024 -0.002 0.0044 -0.323 -0.263 0.586 -0.115 -0.094 0.209 -0.108 -0.088 0.195 19 C 13 -0.0186 0.3806 0.9245 0.2733 0.8914 -0.3615 0.9617 -0.2459 0.1207 -0.0013 -0.0012 0.0025 -0.699 -0.646 1.345 -0.249 -0.231 0.48 -0.233 -0.216 0.449 20 H 1 0.3735 0.3289 0.8674 0.1155 0.9113 -0.3953 0.9204 -0.2478 -0.3024 -0.0016 -0.0014 0.003 -0.831 -0.765 1.596 -0.297 -0.273 0.57 -0.277 -0.255 0.532 21 H 1 PT6985.400S 2024-07-22T21:34:56.000 -19.26792 -19.26787 -14.46278 -10.35996 -10.35993 -10.31544 -10.31544 -10.28663 -10.28660 -10.27745 -6.91185 -1.14456 -1.11426 -1.03371 -0.88173 -0.84277 -0.80394 -0.79003 -0.72150 -0.70034 -0.64926 -0.61815 -0.60251 -0.56980 -0.56036 -0.54693 -0.54438 -0.53965 -0.52702 -0.50493 -0.50130 -0.49741 -0.43914 -0.43215 -0.42878 -0.42254 -0.38476 -0.38203 -0.36881 -0.34289 -0.18743 0.07873 0.12218 0.12504 0.15804 0.17647 0.18335 0.18632 0.19333 0.19980 0.21581 0.21921 0.22028 0.23570 0.25131 0.25463 0.26590 0.26772 0.32228 0.34090 0.37241 0.38552 0.38625 0.40160 0.41696 0.45454 0.48666 0.49267 0.50504 0.51610 0.51866 0.53721 0.55116 0.56271 0.56667 0.57932 0.58599 0.58961 0.60822 0.62526 0.66457 0.66646 0.66894 0.69789 0.70212 0.71552 0.72698 0.74120 0.74467 0.74780 0.74803 0.76255 0.76765 0.77063 0.78100 0.79570 0.81390 0.82477 0.83901 0.83990 0.85320 0.87990 0.90809 0.95345 0.98258 1.02547 1.06196 1.08148 1.08414 1.09271 1.11469 1.15381 1.16626 1.19803 1.21588 1.28731 1.29299 1.33599 1.34779 1.36322 1.37129 1.38174 1.38757 1.42322 1.44899 1.47871 1.48834 1.49749 1.50082 1.58511 1.59557 1.61278 1.62190 1.62946 1.63764 1.72648 1.76199 1.79824 1.80920 1.82280 1.83130 1.84657 1.84813 1.85761 1.86727 1.87589 1.89402 1.89525 1.90655 1.92703 1.93689 1.94981 1.96537 1.96632 2.01433 2.01543 2.04109 2.04149 2.05775 2.07874 2.08631 2.11337 2.13023 2.19938 2.22905 2.26432 2.29868 2.30466 2.30495 2.39278 2.39734 2.41974 2.43752 2.44004 2.44757 2.45379 2.49804 2.51230 2.53196 2.69335 2.72877 2.73518 2.74345 2.74934 2.80271 2.81153 2.81167 2.83217 2.83493 2.86146 2.90568 2.91915 2.93094 2.98816 2.99592 3.05050 3.05186 3.10570 3.13376 3.14147 3.20127 3.23649 3.26683 3.36123 3.43045 3.47155 3.65810 3.67681 3.76446 -19.26764 -19.26759 -14.45992 -10.35996 -10.35993 -10.31159 -10.31158 -10.28860 -10.28857 -10.27117 -6.91140 -1.14362 -1.11357 -1.02522 -0.87442 -0.83571 -0.80284 -0.78980 -0.70575 -0.69851 -0.64676 -0.61656 -0.60161 -0.56783 -0.55690 -0.54272 -0.54108 -0.53846 -0.52643 -0.50225 -0.49920 -0.47800 -0.43819 -0.42833 -0.42388 -0.41894 -0.38330 -0.37967 -0.33998 -0.32112 0.03668 0.08702 0.12222 0.13697 0.15918 0.17678 0.18378 0.18689 0.19918 0.20671 0.21735 0.22295 0.23020 0.24497 0.25246 0.25600 0.26721 0.26790 0.32746 0.34627 0.37518 0.38738 0.38843 0.40445 0.42145 0.45654 0.49038 0.49443 0.50768 0.51703 0.52035 0.53810 0.55513 0.56323 0.57632 0.58055 0.59198 0.59424 0.61092 0.63233 0.66730 0.66821 0.68626 0.69935 0.70470 0.71590 0.72709 0.74124 0.74502 0.75119 0.75317 0.76526 0.77113 0.77308 0.78244 0.79825 0.81303 0.82632 0.84183 0.84451 0.85643 0.88179 0.91041 0.95565 0.99215 1.02856 1.06362 1.08609 1.08656 1.09398 1.11659 1.15518 1.17081 1.20274 1.21875 1.29109 1.29521 1.33937 1.34927 1.37404 1.37888 1.38608 1.39005 1.42472 1.45572 1.47946 1.49172 1.49980 1.50151 1.58527 1.59743 1.61379 1.62341 1.63207 1.63812 1.73027 1.76324 1.79881 1.81219 1.82386 1.83712 1.84978 1.85431 1.86116 1.86626 1.87813 1.89388 1.90262 1.91540 1.92747 1.93798 1.95201 1.96679 1.96722 2.01717 2.01835 2.04551 2.04583 2.06134 2.08245 2.08873 2.12368 2.13942 2.20300 2.23167 2.26325 2.30435 2.30473 2.31545 2.39323 2.39781 2.42170 2.44628 2.44741 2.44914 2.45507 2.50799 2.51497 2.54192 2.70336 2.73082 2.73532 2.74825 2.75327 2.80819 2.81413 2.82306 2.83543 2.83557 2.86232 2.90698 2.92141 2.93118 2.99416 2.99775 3.05327 3.05605 3.10698 3.13638 3.14317 3.20406 3.23816 3.26885 3.36288 3.43218 3.47195 3.65968 3.67814 3.76695 2-A. -1.42007622e+00 1.60847352e-05 2.67232684e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6095 0.0000 0.0001 3.6095 -54.3594 -60.5107 -67.8425 0.0000 -0.0001 1.3919 6.5448 0.3935 -6.9383 0.0000 -0.0001 1.3919 -49.5434 0.0003 -0.0003 -8.3919 -0.0002 0.0003 -16.6665 -0.0000 0.0003 -4.7116 -1895.6058 -586.4584 -89.8398 0.0016 0.0002 -0.0004 1.1784 0.0005 0.4188 -394.9919 -375.8413 -128.6932 3.7113 -0.0009 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -502.9595702 0.783195 0. 0.750676 7.262E-9 3.29E-6 0.0031092,4.6057494,-4.6088586,-1.110533,1.8338756,0.6580972 C01 [X(C7H11B1N1O2)] -0.3025097 1.386967 0.0377733 -0.000000337 0.000000479 -0.000000564 -0.000000700 0.000000152 -0.000000123 0.000000898 0.000001288 0.000000813 0.000000357 0.000000115 0.000000746 -0.000000567 0.000000727 -0.000000796 0.000000480 -0.000000496 -0.000000202 -0.000000015 -0.000000078 0.000000103 -0.000000327 -0.000000840 -0.000000027 0.000000094 -0.000000112 0.000000391 0.000000206 -0.000000359 -0.000000466 -0.000000923 0.000001625 -0.000000078 0.000004703 0.000000927 0.000002232 0.000000818 0.000005977 0.000002998 -0.000008750 0.000003128 -0.000006107 0.000001338 -0.000009882 -0.000002913 0.000000754 0.000001132 0.000000785 0.000007302 0.000002483 0.000001751 0.000002743 0.000000679 0.000000583 0.000008759 -0.000006875 0.000006268 -0.000010973 -0.000000182 -0.000003209 -0.000004729 -0.000001085 -0.000001964 -0.000001129 0.000001198 -0.000000220 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 60 C1[X(C7H11BNO2)] 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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; 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 12 12 12 12 12 1 1 1 1 1 14 11 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 3 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5.6000000 5.6000000 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: "59_rad.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 1 1 1 2 2 3 3 4 4 5 5 11 12 12 13 14 15 15 15 19 19 19 2 5 6 3 7 4 8 9 11 10 11 12 13 14 15 19 16 17 18 20 21 22 1.4167 1.3646 1.0919 1.4167 1.0895 1.3646 1.0919 1.0882 1.4043 1.0882 1.4043 1.4466 1.3661 1.3661 1.4004 1.4004 1.0993 1.1024 1.1027 1.1024 1.1027 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 11 11 13 12 12 13 13 13 16 16 17 14 14 14 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 15 15 15 15 15 15 19 19 19 19 19 19 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 12 12 13 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 121.2764 120.6485 118.0751 116.8062 121.5969 121.5969 121.2765 120.6486 118.075 123.1709 121.688 115.1409 123.171 121.6881 115.1408 117.2649 121.3676 121.3676 116.7732 116.774 126.4528 126.0785 126.0783 108.2499 111.9129 112.1554 107.8728 108.0108 108.4795 111.9109 112.155 108.2507 108.4783 107.8745 108.0119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 11 14 11 13 12 12 12 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 14 14 14 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 19 19 19 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 12 5 12 4 12 4 12 13 14 13 14 15 15 19 19 16 17 18 20 21 22 -0.0002 179.9998 -179.9799 0.02 -179.8357 0.001 0.1446 179.9813 -0.0007 -179.9808 179.9993 0.0193 -179.836 0.0008 0.1446 179.9814 0.0 179.9998 179.8491 -0.1512 -0.0009 179.9993 179.8481 -0.1517 4.5683 -175.4306 -175.4319 4.5692 -157.0999 22.8989 -157.0963 22.9049 157.153 -84.0983 38.0883 -84.1056 38.0778 157.1442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00333 0.00571 0.00652 0.00929 0.01100 0.01281 0.01381 0.01675 0.01853 0.02186 0.02405 0.02716 0.02770 0.04072 0.08612 0.08631 0.08859 0.08960 0.09611 0.10523 0.11259 0.11751 0.12232 0.12606 0.13141 0.13490 0.16133 0.17502 0.17948 0.19001 0.19128 0.19174 0.19539 0.19598 0.21281 0.26456 0.30005 0.30811 0.33457 0.33531 0.33604 0.33756 0.34495 0.34541 0.35827 0.36423 0.36783 0.37206 0.37743 0.37881 0.37967 0.40879 0.42853 0.43266 0.43481 0.46757 0.47242 0.56113 0.58955 Angle between quadratic step and forces= 79.17 degrees. 1 2 0.00034463 0.00000009 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67722 2.57863 2.06344 2.67722 2.05882 2.57863 2.06344 2.05638 2.65377 2.05638 2.65378 2.73361 2.58155 2.58153 2.64630 2.64630 2.07745 2.08320 2.08386 2.08320 2.08386 2.07745 2.11667 2.10571 2.06080 2.03865 2.12227 2.12227 2.11667 2.10571 2.06080 2.14974 2.12386 2.00959 2.14974 2.12386 2.00959 2.04666 2.11826 2.11826 2.03808 2.03809 2.20702 2.20048 2.20048 1.88932 1.95325 1.95748 1.88273 1.88514 1.89332 1.95321 1.95747 1.88933 1.89330 1.88277 1.88516 -0.00000 3.14159 -3.14124 0.00035 -3.13872 0.00002 0.00252 3.14127 -0.00001 -3.14126 3.14158 0.00034 -3.13873 0.00001 0.00252 3.14127 0.00000 3.14159 3.13896 -0.00264 -0.00002 3.14158 3.13894 -0.00265 0.07973 -3.06184 -3.06186 0.07975 -2.74191 0.39966 -2.74185 0.39977 2.74284 -1.46779 0.66477 -1.46792 0.66458 2.74268 -0.00000 -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 -0.00001 -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 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00012 0.00020 0.00020 -0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00006 0.00003 -0.00002 0.00004 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00013 0.00011 0.00013 0.00012 -0.00021 -0.00019 -0.00026 -0.00029 0.00031 0.00028 0.00035 0.00041 0.00054 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00012 0.00020 0.00020 -0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00006 0.00003 -0.00002 0.00004 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00013 0.00011 0.00013 0.00012 -0.00021 -0.00019 -0.00026 -0.00029 0.00031 0.00028 0.00035 0.00041 0.00054 0.00047 2.67722 2.57863 2.06344 2.67722 2.05882 2.57863 2.06344 2.05638 2.65378 2.05638 2.65378 2.73362 2.58154 2.58154 2.64626 2.64626 2.07745 2.08320 2.08386 2.08320 2.08386 2.07745 2.11667 2.10571 2.06081 2.03865 2.12227 2.12227 2.11667 2.10571 2.06081 2.14973 2.12386 2.00959 2.14973 2.12386 2.00959 2.04665 2.11827 2.11827 2.03802 2.03802 2.20714 2.20068 2.20068 1.88931 1.95327 1.95751 1.88270 1.88511 1.89335 1.95327 1.95751 1.88931 1.89335 1.88270 1.88511 -0.00001 3.14158 -3.14125 0.00034 -3.13872 0.00003 0.00252 3.14127 -0.00001 -3.14125 3.14158 0.00034 -3.13872 0.00003 0.00252 3.14127 -0.00001 3.14158 3.13895 -0.00264 -0.00001 3.14158 3.13895 -0.00264 0.07986 -3.06173 -3.06173 0.07986 -2.74212 0.39948 -2.74211 0.39948 2.74315 -1.46751 0.66511 -1.46751 0.66512 2.74315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001250 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.163449e-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 1 1 1 2 2 3 3 4 4 5 5 11 12 12 13 14 15 15 15 19 19 19 2 5 6 3 7 4 8 9 11 10 11 12 13 14 15 19 16 17 18 20 21 22 1.4167 1.3646 1.0919 1.4167 1.0895 1.3646 1.0919 1.0882 1.4043 1.0882 1.4043 1.4466 1.3661 1.3661 1.4004 1.4004 1.0993 1.1024 1.1027 1.1024 1.1027 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 11 11 13 12 12 13 13 13 16 16 17 14 14 14 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 15 15 15 15 15 15 19 19 19 19 19 19 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 12 12 13 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 121.2764 120.6485 118.0751 116.8062 121.5969 121.5969 121.2765 120.6486 118.075 123.1709 121.688 115.1409 123.171 121.6881 115.1408 117.2649 121.3676 121.3676 116.7732 116.774 126.4528 126.0785 126.0783 108.2499 111.9129 112.1554 107.8728 108.0108 108.4795 111.9109 112.155 108.2507 108.4783 107.8745 108.0119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 11 14 11 13 12 12 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 14 14 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 15 15 15 19 19 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 12 5 12 4 12 4 12 13 14 13 14 15 15 19 19 16 17 18 20 21 -0.0002 179.9998 -179.9799 0.02 -179.8357 0.001 0.1446 179.9813 -0.0007 -179.9808 179.9993 0.0193 -179.836 0.0008 0.1446 179.9814 0.0 179.9998 179.8491 -0.1512 -0.0009 179.9993 179.8481 -0.1517 4.5683 -175.4306 -175.4319 4.5692 -157.0999 22.8989 -157.0963 22.9049 157.153 -84.0983 38.0883 -84.1056 38.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 220 A 209 A 209 352 220 41 40 591.5331982362 22 22 22 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 -0.0118284614 0.000000 1.416725 0.000000 2.413404 1.416723 0.000000 2.765807 2.424132 1.364553 0.000000 1.364552 2.424132 2.765806 2.398140 0.000000 1.091927 2.185544 3.417744 3.857345 2.111107 0.000000 2.193508 1.089482 2.193507 3.413802 3.413803 2.544205 0.000000 3.417745 2.185544 1.091927 2.111106 3.857344 4.346008 2.544205 0.000000 3.852157 3.430319 2.161259 1.088190 3.359750 4.942983 4.342019 2.474392 0.000000 2.161260 3.430320 3.852157 3.359749 1.088190 2.474396 4.342021 4.942983 4.213169 0.000000 2.418122 2.837794 2.418122 1.404317 1.404317 3.391580 3.927276 3.391579 2.110623 2.110623 0.000000 3.741986 4.284358 3.741986 2.485857 2.485857 4.596640 5.373840 4.596639 2.631513 2.631511 1.446564 0.000000 4.812714 5.049246 4.158596 2.794659 3.693412 5.767525 6.112135 4.764107 2.368397 3.981807 2.395645 1.366095 0.000000 4.158608 5.049254 4.812715 3.693411 2.794671 4.764124 6.112144 5.767524 3.981801 2.368412 2.395647 1.366087 2.439275 0.000000 6.109671 6.392810 5.477926 4.120002 4.924278 7.023943 7.454461 6.012797 3.558897 5.043993 3.704182 2.465839 1.400361 3.035078 0.000000 6.726419 6.801801 5.717959 4.416412 5.654640 7.707836 7.816912 6.067306 3.626867 5.920922 4.330854 3.306297 2.033166 4.072438 1.099338 0.000000 6.692785 7.076746 6.224477 4.864533 5.447448 7.553410 8.149393 6.794117 4.350851 5.430925 4.322517 2.979524 2.080502 3.255122 1.102382 1.779791 0.000000 6.263960 6.664047 5.864820 4.542370 5.044158 7.107784 7.725730 6.465640 4.116304 5.038053 3.970025 2.712044 2.083685 2.954564 1.102732 1.781635 1.789383 0.000000 5.477918 6.392800 6.109659 4.924267 4.119996 6.012793 7.454450 7.023930 5.043984 3.558893 3.704173 2.465830 3.035089 1.400361 3.100267 4.197319 2.871933 2.986010 0.000000 6.224471 7.076749 6.692798 5.447465 4.864526 6.794105 8.149396 7.553426 5.430952 4.350830 4.322525 2.979538 3.255171 2.080480 2.871991 3.914062 2.659540 2.447454 1.102384 0.000000 5.864811 6.664014 6.263905 5.044095 4.542362 6.465651 7.725698 7.107719 5.037974 4.116326 3.969980 2.711983 2.954488 2.083680 2.985886 4.012992 2.447285 3.220598 1.102732 1.789371 0.000000 5.717928 6.801766 6.726382 5.654607 4.416385 6.067281 7.816875 7.707797 5.920893 3.626847 4.330824 3.306275 4.072436 2.033175 4.197324 5.293794 3.913992 4.013151 1.099337 1.779812 1.781648 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.6214,1.204,-.0808;3.3636,0,0;2.6213,-1.204,.0808;1.2568,-1.1964,.0803;1.2568,1.1964,-.0803;3.1298,2.1681,-.1459;4.4531,0,0;3.1298,-2.1681,.1459;.6563,-2.1017,.1437;.6563,2.1017,-.1437;.5258,0,0;-.9207,0,0;-1.5361,-1.2065,.1784;-1.5361,1.2065,-.1784;-2.8384,-1.5347,-.2183;-2.902,-2.6274,-.3208;-3.5871,-1.2207,.5274;-3.1029,-1.0851,-1.1899;-2.8384,1.5347,.2183;-3.5871,1.2207,-.5274;-3.1029,1.085,1.1898;-2.902,2.6274,.321; 2.3388056 0.6928055 0.5415429 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= 219 219 219 219 219 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -502.959570191973 -502.959570192 1 0.7832 4.978402620910e+02 -2.353967314206e+03 7.616461121484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761578 LenY= 1572712737 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. 0.7832 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6627 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=980443086. 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= 21945 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.98D-14 1.45D-09 XBig12= 1.26D+02 4.87D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.98D-14 1.45D-09 XBig12= 1.51D+01 9.75D-01. 66 vectors produced by pass 2 Test12= 1.98D-14 1.45D-09 XBig12= 5.55D-01 2.07D-01. 66 vectors produced by pass 3 Test12= 1.98D-14 1.45D-09 XBig12= 8.64D-03 1.56D-02. 66 vectors produced by pass 4 Test12= 1.98D-14 1.45D-09 XBig12= 6.70D-05 1.08D-03. 66 vectors produced by pass 5 Test12= 1.98D-14 1.45D-09 XBig12= 7.33D-07 8.99D-05. 65 vectors produced by pass 6 Test12= 1.98D-14 1.45D-09 XBig12= 8.23D-09 8.96D-06. 36 vectors produced by pass 7 Test12= 1.98D-14 1.45D-09 XBig12= 7.04D-11 8.80D-07. 5 vectors produced by pass 8 Test12= 1.98D-14 1.45D-09 XBig12= 5.02D-13 7.10D-08. 3 vectors produced by pass 9 Test12= 1.98D-14 1.45D-09 XBig12= 4.65D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 505 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.857 0.000 100.225 0.000 -1.405 55.716 134.932 0.000 105.788 0.000 -2.599 66.408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.05051 0.09504 -0.05051 0.05279 0.05279 0.00173 -0.00789 0.00173 -0.00507 -0.00507 0.02436 0.00319 0.00400 0.00400 0.00044 0.00003 0.00027 0.00017 0.00045 0.00027 0.00017 0.00003 -56.78695 106.84085 -56.78707 59.35007 59.34965 7.73955 -35.26357 7.73957 -22.67969 -22.67953 7.87134 4.57067 -2.42608 -2.42626 0.50020 0.15065 1.20066 0.75721 0.50084 1.20061 0.75694 0.15083 -20.26300 38.12347 -20.26304 21.17758 21.17743 2.76166 -12.58292 2.76167 -8.09268 -8.09262 2.80869 1.63093 -0.86569 -0.86575 0.17848 0.05376 0.42842 0.27019 0.17871 0.42841 0.27009 0.05382 -18.94209 35.63827 -18.94213 19.79705 19.79691 2.58164 -11.76266 2.58164 -7.56513 -7.56508 2.62560 1.52461 -0.80925 -0.80931 0.16685 0.05025 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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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; chk=59_rad.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 12 12 12 12 12 1 1 1 1 1 14 11 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 3 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5.6000000 5.6000000 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: "59_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 41 40 591.5331982362 22 22 22 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 -0.0118284614 0.000000 1.416725 0.000000 2.413404 1.416723 0.000000 2.765807 2.424132 1.364553 0.000000 1.364552 2.424132 2.765806 2.398140 0.000000 1.091927 2.185544 3.417744 3.857345 2.111107 0.000000 2.193508 1.089482 2.193507 3.413802 3.413803 2.544205 0.000000 3.417745 2.185544 1.091927 2.111106 3.857344 4.346008 2.544205 0.000000 3.852157 3.430319 2.161259 1.088190 3.359750 4.942983 4.342019 2.474392 0.000000 2.161260 3.430320 3.852157 3.359749 1.088190 2.474396 4.342021 4.942983 4.213169 0.000000 2.418122 2.837794 2.418122 1.404317 1.404317 3.391580 3.927276 3.391579 2.110623 2.110623 0.000000 3.741986 4.284358 3.741986 2.485857 2.485857 4.596640 5.373840 4.596639 2.631513 2.631511 1.446564 0.000000 4.812714 5.049246 4.158596 2.794659 3.693412 5.767525 6.112135 4.764107 2.368397 3.981807 2.395645 1.366095 0.000000 4.158608 5.049254 4.812715 3.693411 2.794671 4.764124 6.112144 5.767524 3.981801 2.368412 2.395647 1.366087 2.439275 0.000000 6.109671 6.392810 5.477926 4.120002 4.924278 7.023943 7.454461 6.012797 3.558897 5.043993 3.704182 2.465839 1.400361 3.035078 0.000000 6.726419 6.801801 5.717959 4.416412 5.654640 7.707836 7.816912 6.067306 3.626867 5.920922 4.330854 3.306297 2.033166 4.072438 1.099338 0.000000 6.692785 7.076746 6.224477 4.864533 5.447448 7.553410 8.149393 6.794117 4.350851 5.430925 4.322517 2.979524 2.080502 3.255122 1.102382 1.779791 0.000000 6.263960 6.664047 5.864820 4.542370 5.044158 7.107784 7.725730 6.465640 4.116304 5.038053 3.970025 2.712044 2.083685 2.954564 1.102732 1.781635 1.789383 0.000000 5.477918 6.392800 6.109659 4.924267 4.119996 6.012793 7.454450 7.023930 5.043984 3.558893 3.704173 2.465830 3.035089 1.400361 3.100267 4.197319 2.871933 2.986010 0.000000 6.224471 7.076749 6.692798 5.447465 4.864526 6.794105 8.149396 7.553426 5.430952 4.350830 4.322525 2.979538 3.255171 2.080480 2.871991 3.914062 2.659540 2.447454 1.102384 0.000000 5.864811 6.664014 6.263905 5.044095 4.542362 6.465651 7.725698 7.107719 5.037974 4.116326 3.969980 2.711983 2.954488 2.083680 2.985886 4.012992 2.447285 3.220598 1.102732 1.789371 0.000000 5.717928 6.801766 6.726382 5.654607 4.416385 6.067281 7.816875 7.707797 5.920893 3.626847 4.330824 3.306275 4.072436 2.033175 4.197324 5.293794 3.913992 4.013151 1.099337 1.779812 1.781648 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.6214,1.204,-.0808;3.3636,0,0;2.6213,-1.204,.0808;1.2568,-1.1964,.0803;1.2568,1.1964,-.0803;3.1298,2.1681,-.1459;4.4531,0,0;3.1298,-2.1681,.1459;.6563,-2.1017,.1437;.6563,2.1017,-.1437;.5258,0,0;-.9207,0,0;-1.5361,-1.2065,.1784;-1.5361,1.2065,-.1784;-2.8384,-1.5347,-.2183;-2.902,-2.6274,-.3208;-3.5871,-1.2207,.5274;-3.1029,-1.0851,-1.1899;-2.8384,1.5347,.2183;-3.5871,1.2207,-.5274;-3.1029,1.085,1.1898;-2.902,2.6274,.321; 2.3388056 0.6928055 0.5415429 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -503.257654198625 -503.319974037517 -0.062319838892 -503.512365522101 -0.192391484583 -503.513091524475 -0.000726002374 -503.513118336895 -0.000026812419 -503.513121604149 -0.000003267254 -503.513121964044 -0.000000359895 -503.513122062162 -0.000000098118 -503.513122101777 -0.000000039615 -503.513122124950 -0.000000023173 -503.513122134836 -0.000000009886 -503.513122136235 -0.000000001399 -503.513122136421 -0.000000000186 -503.513122136444 -0.000000000023 -503.513122136 14 0.7820 5.008881727618e+02 -2.357958950851e+03 7.620362861782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.02835 0.03376 -0.02835 0.01544 0.01544 0.00163 -0.00781 0.00163 -0.00503 -0.00503 0.00319 -0.00211 0.00166 0.00167 0.00041 0.00004 0.00024 0.00016 0.00041 0.00024 0.00016 0.00004 -31.86977 37.94902 -31.86988 17.35485 17.35465 7.29415 -34.90414 7.29419 -22.46817 -22.46797 1.03000 -3.02810 -1.00931 -1.00949 0.45641 0.17002 1.07823 0.69572 0.45692 1.07817 0.69547 0.17020 -11.37193 13.54116 -11.37196 6.19264 6.19257 2.60273 -12.45466 2.60275 -8.01720 -8.01713 0.36753 -1.08050 -0.36015 -0.36021 0.16286 0.06067 0.38474 0.24825 0.16304 0.38472 0.24816 0.06073 -10.63061 12.65843 -10.63065 5.78896 5.78889 2.43307 -11.64277 2.43308 -7.49458 -7.49451 0.34357 -1.01007 -0.33667 -0.33673 0.15224 0.05671 0.35966 0.23207 0.15241 0.35964 0.23198 0.05677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.075513 -0.286066 0.075513 -0.186313 -0.186311 0.006692 0.037961 0.006692 -0.009455 -0.009455 -0.225281 -0.010038 -0.017453 -0.017451 0.003505 0.001274 0.002224 0.002272 0.003505 0.002224 0.002272 0.001274 0.062242 -0.298952 0.062242 -0.177199 -0.177197 0.000066 -0.040705 0.000066 0.011234 0.011234 -0.217405 -0.033847 -0.027675 -0.027674 -0.001079 -0.000013 -0.000983 -0.001143 -0.001079 -0.000983 -0.001143 -0.000013 -0.137755 0.585018 -0.137756 0.363512 0.363508 -0.006758 0.002744 -0.006758 -0.001779 -0.001779 0.442685 0.043885 0.045127 0.045126 -0.002426 -0.001261 -0.001241 -0.001129 -0.002426 -0.001241 -0.001129 -0.001261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008729 -0.000001 0.008729 0.002524 -0.002524 -0.003282 -0.000000 0.003282 0.022224 -0.022224 0.000000 -0.000000 0.000088 -0.000088 0.002119 0.001710 0.000856 0.001007 -0.002120 -0.000856 -0.001007 -0.001710 0.000248 -0.000007 -0.000247 -0.001416 0.001412 0.000216 0.000000 -0.000215 -0.001214 0.001214 0.000000 -0.000000 -0.016637 0.016638 0.000328 0.000288 -0.000438 0.001251 -0.000328 0.000438 -0.001251 -0.000288 -0.013462 0.060313 -0.013461 0.035889 0.035893 -0.000470 0.002970 -0.000470 -0.000656 -0.000657 0.045430 0.006313 0.015113 0.015112 0.000147 0.000196 -0.000158 0.000307 0.000147 -0.000158 0.000307 0.000197 0.0016 0.0669 0.9978 0.4592 0.8863 -0.0602 0.8883 -0.4583 0.0293 -0.1387 0.0586 0.08 -18.606 7.868 10.738 -6.639 2.808 3.832 -6.206 2.624 3.582 1 C 13 0.0 0.9977 -0.0678 1.0 -0.0 0.0 -0.0 0.0678 0.9977 -0.303 -0.2861 0.5891 -40.666 -38.387 79.053 -14.511 -13.698 28.208 -13.565 -12.805 26.369 2 C 13 -0.0016 0.0669 0.9978 -0.4592 0.8863 -0.0602 0.8883 0.4583 -0.0293 -0.1387 0.0586 0.08 -18.607 7.868 10.739 -6.639 2.808 3.832 -6.206 2.625 3.582 3 C 13 0.9462 -0.3227 0.0235 0.3235 0.9442 -0.0617 -0.0023 0.0659 0.9978 -0.1872 -0.1787 0.3659 -25.122 -23.977 49.098 -8.964 -8.556 17.52 -8.38 -7.998 16.377 4 C 13 0.9462 0.3227 -0.0235 -0.3235 0.9442 -0.0617 0.0022 0.0659 0.9978 -0.1872 -0.1787 0.3659 -25.121 -23.977 49.098 -8.964 -8.555 17.519 -8.38 -7.998 16.377 5 C 13 8.0E-4 0.0688 0.9976 0.3822 0.9219 -0.0639 0.9241 -0.3813 0.0256 -0.0068 -0.0013 0.0081 -3.623 -0.673 4.296 -1.293 -0.24 1.533 -1.208 -0.225 1.433 6 H 1 0.0 0.9977 -0.0679 -0.0 0.0679 0.9977 1.0 -0.0 0.0 -0.0409 0.0029 0.038 -21.826 1.572 20.254 -7.788 0.561 7.227 -7.28 0.524 6.756 7 H 1 -8.0E-4 0.0688 0.9976 -0.3822 0.9219 -0.0639 0.9241 0.3813 -0.0255 -0.0068 -0.0013 0.0081 -3.623 -0.673 4.296 -1.293 -0.24 1.533 -1.209 -0.225 1.433 8 H 1 0.8432 -0.5367 0.0307 -0.0021 0.0538 0.9985 0.5376 0.8421 -0.0442 -0.0236 -0.0018 0.0255 -12.616 -0.966 13.582 -4.502 -0.345 4.847 -4.208 -0.322 4.531 9 H 1 0.8432 0.5367 -0.0307 0.0021 0.0538 0.9985 -0.5376 0.8421 -0.0443 -0.0236 -0.0018 0.0255 -12.616 -0.966 13.582 -4.502 -0.345 4.846 -4.208 -0.322 4.531 10 H 1 1.0 0.0 -0.0 -0.0 0.9977 -0.0683 0.0 0.0683 0.9977 -0.2253 -0.2205 0.4458 -8.689 -8.505 17.193 -3.1 -3.035 6.135 -2.898 -2.837 5.735 11 N 14 0.0 0.9968 -0.0804 1.0 -0.0 0.0 -0.0 0.0804 0.9968 -0.0344 -0.01 0.0444 -5.882 -1.719 7.601 -2.099 -0.613 2.712 -1.962 -0.573 2.535 12 B 11 -0.2917 0.9246 -0.245 0.9287 0.3351 0.1588 -0.229 0.1812 0.9564 -0.0317 -0.0203 0.052 2.294 1.466 -3.761 0.819 0.523 -1.342 0.765 0.489 -1.254 13 O 17 0.2917 0.9246 -0.245 0.9287 -0.3351 -0.1589 0.229 0.1812 0.9564 -0.0317 -0.0203 0.052 2.294 1.466 -3.761 0.819 0.523 -1.342 0.765 0.489 -1.254 14 O 17 -0.0375 -0.0493 0.9981 -0.3661 0.93 0.0322 0.9298 0.3642 0.0529 -0.0024 -0.0019 0.0044 -0.328 -0.256 0.584 -0.117 -0.091 0.208 -0.109 -0.085 0.195 15 C 13 -0.0889 -0.034 0.9955 -0.5672 0.8233 -0.0226 0.8188 0.5666 0.0925 -0.0013 -0.0012 0.0025 -0.69 -0.638 1.329 -0.246 -0.228 0.474 -0.23 -0.213 0.443 16 H 1 0.0231 0.3781 0.9255 -0.2709 0.8934 -0.3583 0.9623 0.2425 -0.1231 -0.0013 -0.0012 0.0025 -0.703 -0.629 1.332 -0.251 -0.224 0.475 -0.234 -0.21 0.444 17 H 1 -0.3458 0.1621 0.9242 -0.1814 0.9548 -0.2353 0.9206 0.249 0.3008 -0.0015 -0.0014 0.003 -0.823 -0.752 1.575 -0.294 -0.268 0.562 -0.275 -0.251 0.526 18 H 1 0.0374 -0.0494 0.9981 0.3661 0.93 0.0323 0.9298 -0.3642 -0.0529 -0.0024 -0.0019 0.0044 -0.328 -0.256 0.584 -0.117 -0.091 0.208 -0.109 -0.085 0.195 19 C 13 -0.0231 0.3781 0.9255 0.2709 0.8934 -0.3583 0.9623 -0.2425 0.1231 -0.0013 -0.0012 0.0025 -0.703 -0.629 1.332 -0.251 -0.224 0.475 -0.234 -0.21 0.444 20 H 1 0.3458 0.1622 0.9242 0.1813 0.9548 -0.2354 0.9206 -0.249 -0.3008 -0.0015 -0.0014 0.003 -0.823 -0.752 1.576 -0.294 -0.268 0.562 -0.275 -0.251 0.526 21 H 1 PT2009.600S 2024-07-22T21:39:43.000 -19.26431 -19.26430 -14.45786 -10.34465 -10.34465 -10.30611 -10.30610 -10.27691 -10.27690 -10.26835 -6.90029 -1.15906 -1.12950 -1.04466 -0.89149 -0.85258 -0.81116 -0.79708 -0.73022 -0.70697 -0.65251 -0.62024 -0.60281 -0.57150 -0.56388 -0.54948 -0.54793 -0.54090 -0.52799 -0.50584 -0.50317 -0.49978 -0.44330 -0.43380 -0.43097 -0.42432 -0.38814 -0.38561 -0.37158 -0.34558 -0.19165 0.07016 0.09466 0.11114 0.12917 0.14350 0.14902 0.16376 0.17248 0.17492 0.17833 0.18518 0.18563 0.19000 0.21204 0.22015 0.22980 0.23126 0.24260 0.25395 0.27382 0.27522 0.28708 0.29798 0.30107 0.30694 0.31573 0.32739 0.32871 0.33470 0.34220 0.35500 0.35603 0.37404 0.38416 0.39094 0.41653 0.42121 0.42544 0.42990 0.44406 0.45009 0.46787 0.46952 0.48421 0.48698 0.48904 0.49506 0.49963 0.50562 0.50614 0.51406 0.52689 0.52706 0.53013 0.53146 0.53565 0.54562 0.56555 0.57121 0.58409 0.59328 0.59803 0.60425 0.61677 0.64297 0.64687 0.66293 0.66960 0.67967 0.68612 0.70894 0.72407 0.72604 0.74620 0.74956 0.77061 0.77630 0.79945 0.80263 0.80494 0.81077 0.83467 0.84059 0.85629 0.85851 0.87540 0.88601 0.89979 0.89982 0.90517 0.92389 0.94071 0.95358 0.96463 0.98478 0.99687 1.00251 1.02061 1.03540 1.04407 1.04609 1.05302 1.06366 1.07108 1.07979 1.08227 1.10460 1.12166 1.12798 1.14047 1.14484 1.17633 1.17812 1.18707 1.19470 1.20263 1.20345 1.22544 1.24396 1.25069 1.26166 1.27318 1.28947 1.29886 1.30888 1.32210 1.32736 1.34618 1.35448 1.37248 1.38814 1.38963 1.39628 1.40271 1.41288 1.43577 1.44900 1.45397 1.46576 1.47789 1.48738 1.49680 1.50590 1.50748 1.52721 1.52906 1.55197 1.55686 1.56009 1.56307 1.57945 1.60457 1.61527 1.61586 1.62053 1.63203 1.66137 1.69700 1.73111 1.73327 1.74936 1.75232 1.76574 1.78539 1.80425 1.82215 1.83233 1.84154 1.86742 1.88136 1.88717 1.89606 1.91544 1.91960 1.93426 1.96548 1.98310 2.02438 2.03161 2.05637 2.06121 2.06620 2.10061 2.13631 2.15534 2.18122 2.20019 2.21315 2.21415 2.25254 2.27989 2.29824 2.31819 2.34758 2.35216 2.39031 2.41472 2.42500 2.44653 2.45778 2.47909 2.48427 2.50484 2.53379 2.54356 2.56266 2.59893 2.60107 2.61112 2.61366 2.64267 2.65580 2.66914 2.69853 2.70842 2.73227 2.75110 2.75982 2.76876 2.79948 2.81092 2.83572 2.83572 2.85547 2.86297 2.88125 2.89445 2.90520 2.91088 2.91437 2.91738 2.93770 2.95719 2.95753 2.96045 2.97415 2.99082 3.01626 3.02580 3.03830 3.05934 3.06717 3.08428 3.09810 3.10101 3.10836 3.11435 3.11892 3.13811 3.13986 3.14702 3.15450 3.15765 3.16873 3.19662 3.20325 3.20755 3.22232 3.24890 3.25017 3.27079 3.27798 3.29302 3.29670 3.29796 3.31528 3.32552 3.33999 3.36750 3.37045 3.37465 3.39296 3.39572 3.41916 3.42627 3.43155 3.43618 3.46474 3.48439 3.50733 3.51124 3.51826 3.52919 3.54597 3.56108 3.56573 3.57440 3.58531 3.60490 3.60960 3.62832 3.62923 3.65485 3.69438 3.69594 3.71237 3.72306 3.74765 3.75345 3.75492 3.76976 3.77067 3.80983 3.82446 3.83242 3.84357 3.86061 3.87396 3.88640 3.91857 3.91921 3.92778 3.93500 3.93693 3.94291 3.95692 3.96081 3.99149 4.00332 4.00779 4.00922 4.03129 4.05422 4.07156 4.08428 4.10416 4.11570 4.13740 4.14269 4.16370 4.17571 4.19594 4.22868 4.23313 4.24478 4.25809 4.25880 4.29126 4.31444 4.32342 4.34191 4.34840 4.36640 4.36660 4.38585 4.39565 4.41994 4.44008 4.46853 4.47672 4.52119 4.52515 4.54157 4.57175 4.59549 4.60148 4.61513 4.66262 4.66406 4.68290 4.68560 4.71815 4.72649 4.72777 4.78262 4.81837 4.82552 4.87385 4.87964 4.89031 4.93872 4.95846 4.98814 5.02306 5.02656 5.03493 5.03853 5.05737 5.07753 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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)|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) GINC-NODO01 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-503.5131221 S2=0.781963 S2-1=0. S2A=0.750636 RMSD=5.923e-09 Dipole=-0.2805895,1.2864535,0.0350351 Quadrupole=0.2861225,4.3469809,-4.6331033,-0.9851942,1.7923099,0.6418824 PG=C01 [X(C7H11B1N1O2)] 0 -0.4427174497 -1.586195682 -0.1861333762 0 0.8875284616 -2.0592599414 -0.068806655 0 1.9015337249 -1.0823799963 0.0880509031 0 1.6034507739 0.248744844 0.1235043856 0 -0.7259749996 -0.2518855081 -0.148927707 0 -1.2730457602 -2.2845741989 -0.3091275785 0 1.1196090541 -3.1233407764 -0.0978169864 0 2.9484997762 -1.3772792882 0.1839780745 0 2.3573223544 1.0248004222 0.2400049145 0 -1.7356722524 0.14501078 -0.2334448499 0 0.2830253209 0.7123715762 0.0067453575 0 -0.02511989 2.1252095622 0.0452543252 0 1.0349674039 2.9848986187 0.1032731978 0 -1.3473669423 2.4675842024 0.0200231681 0 1.00574467 4.2987205166 0.5870388464 0 2.0260259319 4.5782455779 0.8860971419 0 0.6711028076 5.0132563782 -0.1828305897 0 0.3514548492 4.4028330749 1.4685624125 0 -1.8729641831 3.6976073881 -0.3944660004 0 -1.8573466468 4.4454845037 0.4152780074 0 -1.3312739651 4.110236529 -1.2618341167 0 -2.9203203193 3.5423575872 -0.6902449347 Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H11BNO2)] UPBE1PBE def2TZVPP SP #p PBE1PBE/def2TZVPP EmpiricalDispersion=GD3BJ 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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; chk=59_rad.chk Mem=12000MB NProc=12 #p PBE1PBE/def2TZVPP EmpiricalDispersion=GD3BJ guess=read geom=allchec 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=-13,116=-2,124=41/1,2,3 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 12 12 12 12 12 1 1 1 1 1 14 11 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 3 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5.6000000 5.6000000 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: "59_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 41 40 591.5331982362 22 22 22 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0184508870 0.000000 1.416725 0.000000 2.413404 1.416723 0.000000 2.765807 2.424132 1.364553 0.000000 1.364552 2.424132 2.765806 2.398140 0.000000 1.091927 2.185544 3.417744 3.857345 2.111107 0.000000 2.193508 1.089482 2.193507 3.413802 3.413803 2.544205 0.000000 3.417745 2.185544 1.091927 2.111106 3.857344 4.346008 2.544205 0.000000 3.852157 3.430319 2.161259 1.088190 3.359750 4.942983 4.342019 2.474392 0.000000 2.161260 3.430320 3.852157 3.359749 1.088190 2.474396 4.342021 4.942983 4.213169 0.000000 2.418122 2.837794 2.418122 1.404317 1.404317 3.391580 3.927276 3.391579 2.110623 2.110623 0.000000 3.741986 4.284358 3.741986 2.485857 2.485857 4.596640 5.373840 4.596639 2.631513 2.631511 1.446564 0.000000 4.812714 5.049246 4.158596 2.794659 3.693412 5.767525 6.112135 4.764107 2.368397 3.981807 2.395645 1.366095 0.000000 4.158608 5.049254 4.812715 3.693411 2.794671 4.764124 6.112144 5.767524 3.981801 2.368412 2.395647 1.366087 2.439275 0.000000 6.109671 6.392810 5.477926 4.120002 4.924278 7.023943 7.454461 6.012797 3.558897 5.043993 3.704182 2.465839 1.400361 3.035078 0.000000 6.726419 6.801801 5.717959 4.416412 5.654640 7.707836 7.816912 6.067306 3.626867 5.920922 4.330854 3.306297 2.033166 4.072438 1.099338 0.000000 6.692785 7.076746 6.224477 4.864533 5.447448 7.553410 8.149393 6.794117 4.350851 5.430925 4.322517 2.979524 2.080502 3.255122 1.102382 1.779791 0.000000 6.263960 6.664047 5.864820 4.542370 5.044158 7.107784 7.725730 6.465640 4.116304 5.038053 3.970025 2.712044 2.083685 2.954564 1.102732 1.781635 1.789383 0.000000 5.477918 6.392800 6.109659 4.924267 4.119996 6.012793 7.454450 7.023930 5.043984 3.558893 3.704173 2.465830 3.035089 1.400361 3.100267 4.197319 2.871933 2.986010 0.000000 6.224471 7.076749 6.692798 5.447465 4.864526 6.794105 8.149396 7.553426 5.430952 4.350830 4.322525 2.979538 3.255171 2.080480 2.871991 3.914062 2.659540 2.447454 1.102384 0.000000 5.864811 6.664014 6.263905 5.044095 4.542362 6.465651 7.725698 7.107719 5.037974 4.116326 3.969980 2.711983 2.954488 2.083680 2.985886 4.012992 2.447285 3.220598 1.102732 1.789371 0.000000 5.717928 6.801766 6.726382 5.654607 4.416385 6.067281 7.816875 7.707797 5.920893 3.626847 4.330824 3.306275 4.072436 2.033175 4.197324 5.293794 3.913992 4.013151 1.099337 1.779812 1.781648 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.6214,1.204,-.0808;3.3636,0,0;2.6213,-1.204,.0808;1.2568,-1.1964,.0803;1.2568,1.1964,-.0803;3.1298,2.1681,-.1459;4.4531,0,0;3.1298,-2.1681,.1459;.6563,-2.1017,.1437;.6563,2.1017,-.1437;.5258,0,0;-.9207,0,0;-1.5361,-1.2065,.1784;-1.5361,1.2065,-.1784;-2.8384,-1.5347,-.2183;-2.902,-2.6274,-.3208;-3.5871,-1.2207,.5274;-3.1029,-1.0851,-1.1899;-2.8384,1.5347,.2183;-3.5871,1.2207,-.5274;-3.1029,1.085,1.1898;-2.902,2.6274,.321; 2.3388056 0.6928055 0.5415429 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -503.104695028919 -503.105969401384 -0.001274372464 -503.106164646740 -0.000195245356 -503.106319279581 -0.000154632841 -503.106324245463 -0.000004965882 -503.106326218027 -0.000001972564 -503.106326341068 -0.000000123041 -503.106326371928 -0.000000030861 -503.106326378806 -0.000000006878 -503.106326379951 -0.000000001145 -503.106326380056 -0.000000000105 -503.106326380 11 0.7808 5.005380797788e+02 -2.357401893609e+03 7.622427401008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.02921 0.03798 -0.02921 0.01894 0.01894 0.00174 -0.00816 0.00174 -0.00523 -0.00523 0.00379 -0.00258 0.00235 0.00235 0.00067 0.00005 0.00030 0.00019 0.00068 0.00030 0.00019 0.00005 -32.84088 42.69813 -32.84101 21.29527 21.29506 7.77193 -36.48828 7.77198 -23.39073 -23.39050 1.22615 -3.69872 -1.42633 -1.42649 0.75843 0.20738 1.33477 0.86035 0.75911 1.33468 0.86005 0.20759 -11.71844 15.23575 -11.71849 7.59868 7.59861 2.77322 -13.01993 2.77323 -8.34640 -8.34631 0.43752 -1.31980 -0.50895 -0.50901 0.27063 0.07400 0.47628 0.30700 0.27087 0.47625 0.30689 0.07407 -10.95454 14.24256 -10.95458 7.10334 7.10327 2.59244 -12.17118 2.59245 -7.80231 -7.80223 0.40900 -1.23376 -0.47577 -0.47583 0.25299 0.06918 0.44523 0.28698 0.25321 0.44520 0.28688 0.06925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.074882 -0.282798 0.074883 -0.186527 -0.186525 0.006750 0.035155 0.006750 -0.009678 -0.009678 -0.218628 -0.013128 -0.019805 -0.019803 0.003913 0.001276 0.002276 0.002332 0.003913 0.002276 0.002332 0.001276 0.062500 -0.293098 0.062501 -0.176953 -0.176951 0.000073 -0.039700 0.000073 0.010377 0.010377 -0.208534 -0.036615 -0.030364 -0.030363 -0.001215 0.000024 -0.001001 -0.001167 -0.001215 -0.001001 -0.001167 0.000024 -0.137382 0.575896 -0.137383 0.363479 0.363476 -0.006824 0.004545 -0.006824 -0.000699 -0.000699 0.427162 0.049743 0.050168 0.050166 -0.002698 -0.001299 -0.001275 -0.001165 -0.002699 -0.001275 -0.001165 -0.001299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008914 -0.000001 0.008914 0.001267 -0.001267 -0.003197 -0.000000 0.003197 0.021304 -0.021303 0.000000 -0.000000 -0.000226 0.000227 0.002350 0.001777 0.000894 0.001044 -0.002351 -0.000894 -0.001044 -0.001777 0.000179 -0.000007 -0.000178 -0.001602 0.001598 0.000208 0.000000 -0.000208 -0.001105 0.001105 0.000000 -0.000000 -0.019918 0.019920 0.000140 0.000296 -0.000460 0.001314 -0.000140 0.000460 -0.001314 -0.000296 -0.013444 0.059439 -0.013443 0.035902 0.035905 -0.000477 0.003035 -0.000477 -0.000487 -0.000487 0.043912 0.006878 0.016971 0.016970 0.000157 0.000203 -0.000160 0.000315 0.000158 -0.000160 0.000315 0.000203 0.002 0.0669 0.9978 0.4786 0.876 -0.0597 0.878 -0.4777 0.0303 -0.1383 0.0585 0.0797 -18.556 7.856 10.7 -6.621 2.803 3.818 -6.19 2.621 3.569 1 C 13 0.0 0.9977 -0.0679 1.0 -0.0 0.0 -0.0 0.0679 0.9977 -0.2971 -0.2828 0.5799 -39.874 -37.949 77.823 -14.228 -13.541 27.769 -13.301 -12.658 25.959 2 C 13 -0.002 0.0669 0.9978 -0.4786 0.876 -0.0597 0.878 0.4777 -0.0303 -0.1383 0.0585 0.0797 -18.556 7.856 10.7 -6.621 2.803 3.818 -6.19 2.621 3.569 3 C 13 0.9835 -0.1802 0.0146 0.1807 0.9814 -0.0644 -0.0027 0.066 0.9978 -0.1868 -0.1791 0.3659 -25.064 -24.03 49.095 -8.944 -8.575 17.518 -8.361 -8.016 16.376 4 C 13 0.9835 0.1802 -0.0146 -0.1807 0.9814 -0.0644 0.0027 0.066 0.9978 -0.1868 -0.1791 0.3659 -25.064 -24.03 49.094 -8.944 -8.575 17.518 -8.361 -8.016 16.376 5 C 13 0.001 0.0692 0.9976 0.3743 0.9251 -0.0646 0.9273 -0.3734 0.025 -0.0069 -0.0012 0.008 -3.658 -0.633 4.292 -1.305 -0.226 1.531 -1.22 -0.211 1.431 6 H 1 0.0 0.9977 -0.0681 -0.0 0.0681 0.9977 1.0 -0.0 0.0 -0.0399 0.0048 0.0352 -21.292 2.535 18.757 -7.598 0.905 6.693 -7.102 0.846 6.257 7 H 1 -0.001 0.0692 0.9976 -0.3743 0.9251 -0.0646 0.9273 0.3734 -0.0249 -0.0069 -0.0012 0.008 -3.658 -0.633 4.292 -1.305 -0.226 1.531 -1.22 -0.211 1.432 8 H 1 0.8443 -0.535 0.0299 -0.0034 0.0504 0.9987 0.5358 0.8433 -0.0407 -0.0232 -7.0E-4 0.0239 -12.387 -0.384 12.771 -4.42 -0.137 4.557 -4.132 -0.128 4.26 9 H 1 0.8443 0.535 -0.0299 0.0034 0.0504 0.9987 -0.5358 0.8433 -0.0407 -0.0232 -7.0E-4 0.0239 -12.387 -0.384 12.771 -4.42 -0.137 4.557 -4.132 -0.128 4.26 10 H 1 1.0 0.0 -0.0 -0.0 0.9976 -0.0686 0.0 0.0686 0.9976 -0.2186 -0.2116 0.4302 -8.432 -8.159 16.591 -3.009 -2.911 5.92 -2.813 -2.722 5.534 11 N 14 0.0 0.9969 -0.0789 1.0 -0.0 0.0 -0.0 0.0789 0.9969 -0.0372 -0.0131 0.0503 -6.362 -2.248 8.61 -2.27 -0.802 3.072 -2.122 -0.75 2.872 12 B 11 -0.3215 0.9115 -0.2566 0.9152 0.3686 0.1627 -0.2429 0.1826 0.9527 -0.0351 -0.0234 0.0585 2.537 1.696 -4.233 0.905 0.605 -1.51 0.846 0.566 -1.412 13 O 17 0.3215 0.9115 -0.2566 0.9152 -0.3686 -0.1627 0.2429 0.1826 0.9527 -0.0351 -0.0234 0.0585 2.537 1.696 -4.233 0.905 0.605 -1.51 0.846 0.566 -1.412 14 O 17 0.0353 -0.1584 0.9867 -0.3619 0.9183 0.1604 0.9316 0.3627 0.0249 -0.0027 -0.0021 0.0048 -0.365 -0.284 0.648 -0.13 -0.101 0.231 -0.122 -0.095 0.216 15 C 13 -0.1049 -0.0117 0.9944 -0.5731 0.8179 -0.0508 0.8127 0.5752 0.0925 -0.0013 -0.0012 0.0026 -0.711 -0.658 1.37 -0.254 -0.235 0.489 -0.237 -0.22 0.457 16 H 1 0.0355 0.3393 0.94 -0.2741 0.9078 -0.3173 0.961 0.2464 -0.1253 -0.0014 -0.0012 0.0026 -0.72 -0.648 1.369 -0.257 -0.231 0.488 -0.24 -0.216 0.457 17 H 1 -0.3542 0.1833 0.917 -0.1734 0.9507 -0.257 0.919 0.25 0.3049 -0.0016 -0.0014 0.0031 -0.859 -0.77 1.628 -0.306 -0.275 0.581 -0.286 -0.257 0.543 18 H 1 -0.0353 -0.1585 0.9867 0.3619 0.9183 0.1604 0.9315 -0.3628 -0.0249 -0.0027 -0.0021 0.0048 -0.365 -0.284 0.648 -0.13 -0.101 0.231 -0.122 -0.095 0.216 19 C 13 -0.0355 0.3393 0.94 0.2741 0.9078 -0.3174 0.961 -0.2464 0.1253 -0.0014 -0.0012 0.0026 -0.72 -0.648 1.369 -0.257 -0.231 0.488 -0.24 -0.216 0.457 20 H 1 0.3542 0.1834 0.917 0.1733 0.9507 -0.2571 0.919 -0.25 -0.3049 -0.0016 -0.0014 0.0031 -0.859 -0.77 1.629 -0.306 -0.275 0.581 -0.286 -0.257 0.543 21 H 1 PT1256.500S 2024-07-22T21:41:33.000 -19.22022 -19.22022 -14.41083 -10.28057 -10.28057 -10.24572 -10.24571 -10.21599 -10.21597 -10.20974 -6.82782 -1.08494 -1.05568 -0.97127 -0.81645 -0.77732 -0.73391 -0.72017 -0.65534 -0.63265 -0.57795 -0.54518 -0.52967 -0.49605 -0.48988 -0.47669 -0.47597 -0.46679 -0.45461 -0.43441 -0.43080 -0.42689 -0.37070 -0.36333 -0.35876 -0.35401 -0.31675 -0.31379 -0.30266 -0.27812 -0.13180 0.00334 0.02877 0.04501 0.06128 0.07610 0.08053 0.09574 0.10299 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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)|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) GINC-NODO01 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-503.1063264 S2=0.780786 S2-1=0. S2A=0.750584 RMSD=9.932e-09 Dipole=-0.2664425,1.221595,0.0332684 Quadrupole=0.3248914,4.3173777,-4.6422691,-0.9686022,1.7614507,0.6344956 PG=C01 [X(C7H11B1N1O2)] 0 -0.4427174497 -1.586195682 -0.1861333762 0 0.8875284616 -2.0592599414 -0.068806655 0 1.9015337249 -1.0823799963 0.0880509031 0 1.6034507739 0.248744844 0.1235043856 0 -0.7259749996 -0.2518855081 -0.148927707 0 -1.2730457602 -2.2845741989 -0.3091275785 0 1.1196090541 -3.1233407764 -0.0978169864 0 2.9484997762 -1.3772792882 0.1839780745 0 2.3573223544 1.0248004222 0.2400049145 0 -1.7356722524 0.14501078 -0.2334448499 0 0.2830253209 0.7123715762 0.0067453575 0 -0.02511989 2.1252095622 0.0452543252 0 1.0349674039 2.9848986187 0.1032731978 0 -1.3473669423 2.4675842024 0.0200231681 0 1.00574467 4.2987205166 0.5870388464 0 2.0260259319 4.5782455779 0.8860971419 0 0.6711028076 5.0132563782 -0.1828305897 0 0.3514548492 4.4028330749 1.4685624125 0 -1.8729641831 3.6976073881 -0.3944660004 0 -1.8573466468 4.4454845037 0.4152780074 0 -1.3312739651 4.110236529 -1.2618341167 0 -2.9203203193 3.5423575872 -0.6902449347 Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H11BNO2)] UM062X def2TZVPP SP #p M062X/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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:-.4427,-1.5862,-.1861;.8875,-2.0593,-.0688;1.9015,-1.0824,.0881;1.6035,.2487,.1235;-.726,-.2519,-.1489;-1.273,-2.2846,-.3091;1.1196,-3.1233,-.0978;2.9485,-1.3773,.184;2.3573,1.0248,.24;-1.7357,.145,-.2334;.283,.7124,.0067;-.0251,2.1252,.0453;1.035,2.9849,.1033;-1.3474,2.4676,.02;1.0057,4.2987,.587;2.026,4.5782,.8861;.6711,5.0133,-.1828;.3515,4.4028,1.4686;-1.873,3.6976,-.3945;-1.8573,4.4455,.4153;-1.3313,4.1102,-1.2618;-2.9203,3.5424,-.6902; chk=59_rad.chk Mem=12000MB NProc=12 #p M062X/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=-55,116=-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 12 12 12 12 12 1 1 1 1 1 14 11 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 3 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5.6000000 5.6000000 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: "59_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 41 40 591.5331982362 22 22 22 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.416725 0.000000 2.413404 1.416723 0.000000 2.765807 2.424132 1.364553 0.000000 1.364552 2.424132 2.765806 2.398140 0.000000 1.091927 2.185544 3.417744 3.857345 2.111107 0.000000 2.193508 1.089482 2.193507 3.413802 3.413803 2.544205 0.000000 3.417745 2.185544 1.091927 2.111106 3.857344 4.346008 2.544205 0.000000 3.852157 3.430319 2.161259 1.088190 3.359750 4.942983 4.342019 2.474392 0.000000 2.161260 3.430320 3.852157 3.359749 1.088190 2.474396 4.342021 4.942983 4.213169 0.000000 2.418122 2.837794 2.418122 1.404317 1.404317 3.391580 3.927276 3.391579 2.110623 2.110623 0.000000 3.741986 4.284358 3.741986 2.485857 2.485857 4.596640 5.373840 4.596639 2.631513 2.631511 1.446564 0.000000 4.812714 5.049246 4.158596 2.794659 3.693412 5.767525 6.112135 4.764107 2.368397 3.981807 2.395645 1.366095 0.000000 4.158608 5.049254 4.812715 3.693411 2.794671 4.764124 6.112144 5.767524 3.981801 2.368412 2.395647 1.366087 2.439275 0.000000 6.109671 6.392810 5.477926 4.120002 4.924278 7.023943 7.454461 6.012797 3.558897 5.043993 3.704182 2.465839 1.400361 3.035078 0.000000 6.726419 6.801801 5.717959 4.416412 5.654640 7.707836 7.816912 6.067306 3.626867 5.920922 4.330854 3.306297 2.033166 4.072438 1.099338 0.000000 6.692785 7.076746 6.224477 4.864533 5.447448 7.553410 8.149393 6.794117 4.350851 5.430925 4.322517 2.979524 2.080502 3.255122 1.102382 1.779791 0.000000 6.263960 6.664047 5.864820 4.542370 5.044158 7.107784 7.725730 6.465640 4.116304 5.038053 3.970025 2.712044 2.083685 2.954564 1.102732 1.781635 1.789383 0.000000 5.477918 6.392800 6.109659 4.924267 4.119996 6.012793 7.454450 7.023930 5.043984 3.558893 3.704173 2.465830 3.035089 1.400361 3.100267 4.197319 2.871933 2.986010 0.000000 6.224471 7.076749 6.692798 5.447465 4.864526 6.794105 8.149396 7.553426 5.430952 4.350830 4.322525 2.979538 3.255171 2.080480 2.871991 3.914062 2.659540 2.447454 1.102384 0.000000 5.864811 6.664014 6.263905 5.044095 4.542362 6.465651 7.725698 7.107719 5.037974 4.116326 3.969980 2.711983 2.954488 2.083680 2.985886 4.012992 2.447285 3.220598 1.102732 1.789371 0.000000 5.717928 6.801766 6.726382 5.654607 4.416385 6.067281 7.816875 7.707797 5.920893 3.626847 4.330824 3.306275 4.072436 2.033175 4.197324 5.293794 3.913992 4.013151 1.099337 1.779812 1.781648 0.000000 C7H11BNO2(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 0 140.89139999999998 AuxInfo=1/0/N:15,19,2,1,3,5,4,12,11,13,14/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3/rA:22nC3C3C3C3C3HHHHHNBOOCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;s11;s12;s12;s13;s15;s15;s15;s14;s19;s19;s19;/rC:2.6214,1.204,-.0808;3.3636,0,0;2.6213,-1.204,.0808;1.2568,-1.1964,.0803;1.2568,1.1964,-.0803;3.1298,2.1681,-.1459;4.4531,0,0;3.1298,-2.1681,.1459;.6563,-2.1017,.1437;.6563,2.1017,-.1437;.5258,0,0;-.9207,0,0;-1.5361,-1.2065,.1784;-1.5361,1.2065,-.1784;-2.8384,-1.5347,-.2183;-2.902,-2.6274,-.3208;-3.5871,-1.2207,.5274;-3.1029,-1.0851,-1.1899;-2.8384,1.5347,.2183;-3.5871,1.2207,-.5274;-3.1029,1.085,1.1898;-2.902,2.6274,.321; 2.3388056 0.6928055 0.5415429 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -503.467163096796 -503.473177268994 -0.006014172197 -503.473340964525 -0.000163695531 -503.473450795003 -0.000109830478 -503.473462425601 -0.000011630598 -503.473468254323 -0.000005828722 -503.473470639241 -0.000002384918 -503.473471433592 -0.000000794351 -503.473471491545 -0.000000057953 -503.473471496591 -0.000000005046 -503.473471497190 -0.000000000599 -503.473471497261 -0.000000000071 -503.473471497 12 0.7684 5.008327388880e+02 -2.357316080140e+03 7.614766715184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572222424 LenY= 1571907142 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. 0.7684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C H H H H H N B O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 11 17 17 13 1 1 1 13 1 1 1 -0.03235 0.06251 -0.03235 0.03260 0.03260 0.00092 -0.00816 0.00092 -0.00466 -0.00466 0.01033 0.00734 0.00138 0.00138 0.00049 0.00003 0.00025 0.00017 0.00050 0.00025 0.00017 0.00003 -36.36846 70.27828 -36.36864 36.65254 36.65215 4.09216 -36.45826 4.09220 -20.83950 -20.83929 3.33610 10.52300 -0.83737 -0.83754 0.55601 0.13154 1.10458 0.74785 0.55660 1.10451 0.74758 0.13172 -12.97717 25.07704 -12.97724 13.07854 13.07840 1.46019 -13.00921 1.46020 -7.43605 -7.43598 1.19040 3.75487 -0.29879 -0.29885 0.19840 0.04694 0.39414 0.26685 0.19861 0.39412 0.26675 0.04700 -12.13121 23.44231 -12.13127 12.22597 12.22584 1.36500 -12.16117 1.36501 -6.95131 -6.95124 1.11280 3.51010 -0.27932 -0.27937 0.18546 0.04388 0.36845 0.24945 0.18566 0.36842 0.24936 0.04394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.050412 -0.254385 0.050412 -0.152991 -0.152990 0.004788 0.038262 0.004788 -0.006770 -0.006770 -0.221599 -0.010690 -0.017429 -0.017428 0.003321 0.001232 0.002210 0.002244 0.003321 0.002210 0.002244 0.001232 0.037902 -0.268409 0.037902 -0.149273 -0.149271 0.001320 -0.037337 0.001320 0.010848 0.010848 -0.226671 -0.036028 -0.030093 -0.030092 -0.001051 0.000018 -0.000984 -0.001152 -0.001051 -0.000984 -0.001152 0.000018 -0.088314 0.522795 -0.088315 0.302264 0.302261 -0.006108 -0.000924 -0.006108 -0.004079 -0.004079 0.448270 0.046717 0.047522 0.047520 -0.002270 -0.001250 -0.001226 -0.001092 -0.002270 -0.001226 -0.001092 -0.001250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.006179 -0.000000 0.006179 0.002232 -0.002233 -0.001426 -0.000000 0.001426 0.020364 -0.020363 0.000000 -0.000000 -0.001095 0.001096 0.002105 0.001709 0.000858 0.001014 -0.002105 -0.000858 -0.001014 -0.001709 0.000131 -0.000006 -0.000130 -0.001239 0.001236 0.000091 0.000000 -0.000091 -0.001124 0.001124 0.000000 -0.000000 -0.016866 0.016868 0.000329 0.000279 -0.000455 0.001272 -0.000329 0.000455 -0.001272 -0.000279 -0.008493 0.054061 -0.008492 0.029782 0.029785 -0.000512 0.002491 -0.000512 -0.000830 -0.000830 0.046355 0.007086 0.016243 0.016242 0.000073 0.000197 -0.000147 0.000291 0.000074 -0.000147 0.000291 0.000198 0.002 0.0669 0.9978 0.3904 0.9185 -0.0624 0.9206 -0.3897 0.0243 -0.0889 0.0359 0.053 -11.927 4.811 7.116 -4.256 1.717 2.539 -3.979 1.605 2.374 1 C 13 0.0 0.9977 -0.0679 1.0 -0.0 0.0 -0.0 0.0679 0.9977 -0.2721 -0.2544 0.5265 -36.511 -34.136 70.647 -13.028 -12.181 25.209 -12.179 -11.387 23.565 2 C 13 -0.002 0.0669 0.9978 -0.3904 0.9185 -0.0624 0.9206 0.3897 -0.0243 -0.0889 0.0359 0.053 -11.927 4.811 7.116 -4.256 1.717 2.539 -3.979 1.605 2.374 3 C 13 0.8237 -0.5656 0.0391 0.567 0.8221 -0.0526 -0.0024 0.0655 0.9978 -0.1546 -0.1496 0.3042 -20.744 -20.08 40.824 -7.402 -7.165 14.567 -6.919 -6.698 13.617 4 C 13 0.8238 0.5656 -0.0391 -0.5669 0.8221 -0.0526 0.0024 0.0655 0.9978 -0.1546 -0.1496 0.3042 -20.743 -20.08 40.823 -7.402 -7.165 14.567 -6.919 -6.698 13.617 5 C 13 6.0E-4 0.0686 0.9976 0.3402 0.9381 -0.0647 0.9403 -0.3394 0.0227 -0.0061 8.0E-4 0.0053 -3.277 0.447 2.831 -1.169 0.159 1.01 -1.093 0.149 0.944 6 H 1 0.0 0.9977 -0.0679 -0.0 0.0679 0.9977 1.0 -0.0 0.0 -0.0375 -8.0E-4 0.0383 -20.012 -0.403 20.415 -7.141 -0.144 7.284 -6.675 -0.134 6.81 7 H 1 -7.0E-4 0.0686 0.9976 -0.3402 0.9381 -0.0647 0.9404 0.3394 -0.0227 -0.0061 8.0E-4 0.0053 -3.277 0.447 2.831 -1.169 0.159 1.01 -1.093 0.149 0.944 8 H 1 0.8359 -0.5481 0.0301 2.0E-4 0.0551 0.9985 0.5489 0.8346 -0.0462 -0.0202 -0.0041 0.0243 -10.758 -2.201 12.958 -3.839 -0.785 4.624 -3.588 -0.734 4.322 9 H 1 0.8359 0.5481 -0.0301 -2.0E-4 0.0551 0.9985 -0.5489 0.8346 -0.0462 -0.0202 -0.0041 0.0243 -10.758 -2.201 12.958 -3.839 -0.785 4.624 -3.588 -0.734 4.322 10 H 1 0.0 0.9977 -0.0682 1.0 -0.0 -0.0 0.0 0.0682 0.9977 -0.2298 -0.2216 0.4514 -8.864 -8.547 17.411 -3.163 -3.05 6.213 -2.957 -2.851 5.808 11 N 14 0.0 0.9964 -0.0847 1.0 -0.0 0.0 -0.0 0.0847 0.9964 -0.0366 -0.0107 0.0473 -6.272 -1.83 8.102 -2.238 -0.653 2.891 -2.092 -0.61 2.702 12 B 11 -0.1703 0.9589 -0.227 0.959 0.2142 0.1854 -0.2265 0.1861 0.9561 -0.0337 -0.0209 0.0547 2.442 1.515 -3.957 0.871 0.541 -1.412 0.814 0.505 -1.32 13 O 17 0.1703 0.9589 -0.227 0.959 -0.2143 -0.1855 0.2265 0.1861 0.9561 -0.0337 -0.0209 0.0547 2.442 1.515 -3.956 0.871 0.541 -1.412 0.814 0.505 -1.32 14 O 17 -0.0985 0.1082 0.9892 -0.3635 0.9215 -0.137 0.9264 0.373 0.0514 -0.0023 -0.0019 0.0042 -0.308 -0.254 0.562 -0.11 -0.091 0.2 -0.103 -0.085 0.187 15 C 13 -0.0727 -0.0557 0.9958 -0.577 0.8167 0.0035 0.8135 0.5744 0.0915 -0.0013 -0.0012 0.0025 -0.684 -0.634 1.318 -0.244 -0.226 0.47 -0.228 -0.212 0.44 16 H 1 0.0431 0.3247 0.9448 -0.2711 0.914 -0.3018 0.9616 0.2432 -0.1275 -0.0013 -0.0012 0.0025 -0.692 -0.635 1.327 -0.247 -0.227 0.473 -0.231 -0.212 0.443 17 H 1 -0.3826 0.361 0.8505 -0.1011 0.8986 -0.4269 0.9184 0.2493 0.3074 -0.0015 -0.0014 0.0029 -0.822 -0.749 1.571 -0.293 -0.267 0.561 -0.274 -0.25 0.524 18 H 1 0.0985 0.1082 0.9892 0.3635 0.9215 -0.137 0.9264 -0.3731 -0.0514 -0.0023 -0.0019 0.0042 -0.308 -0.254 0.562 -0.11 -0.091 0.2 -0.103 -0.085 0.187 19 C 13 -0.0431 0.3247 0.9448 0.2712 0.914 -0.3018 0.9616 -0.2432 0.1275 -0.0013 -0.0012 0.0025 -0.692 -0.635 1.327 -0.247 -0.227 0.473 -0.231 -0.212 0.443 20 H 1 0.3826 0.3611 0.8504 0.101 0.8986 -0.427 0.9184 -0.2493 -0.3074 -0.0015 -0.0014 0.0029 -0.822 -0.749 1.571 -0.293 -0.267 0.561 -0.274 -0.25 0.524 21 H 1 PT1683.100S 2024-07-22T21:43:59.000 -19.63919 -19.63918 -14.77087 -10.59950 -10.59950 -10.56098 -10.56097 -10.53153 -10.53151 -10.52075 -7.09937 -1.18224 -1.15146 -1.05369 -0.89127 -0.85030 -0.80858 -0.79427 -0.72019 -0.69753 -0.64095 -0.61140 -0.58939 -0.56165 -0.54963 -0.53433 -0.53059 -0.52823 -0.51515 -0.48860 -0.48550 -0.48363 -0.43043 -0.41559 -0.41251 -0.40354 -0.37603 -0.37365 -0.35134 -0.32220 -0.16164 0.03496 0.04873 0.06936 0.08481 0.09541 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1.33710 1.34261 1.34728 1.35252 1.36374 1.39014 1.39889 1.40472 1.41844 1.43267 1.43761 1.44854 1.45765 1.45991 1.47437 1.48139 1.50560 1.50565 1.51273 1.51538 1.52964 1.55855 1.56603 1.56658 1.57108 1.57661 1.61041 1.64544 1.67628 1.67697 1.69435 1.69487 1.71029 1.73417 1.75212 1.76697 1.77944 1.78868 1.81610 1.82770 1.82994 1.84288 1.85464 1.86434 1.86725 1.90880 1.92668 1.95953 1.97047 1.99864 2.00083 2.00393 2.04077 2.07006 2.10085 2.12247 2.13031 2.15403 2.15831 2.20054 2.22508 2.23752 2.25947 2.28741 2.29572 2.33098 2.35106 2.36599 2.39027 2.40197 2.42198 2.42394 2.44731 2.46622 2.48353 2.49754 2.53694 2.53879 2.54429 2.54840 2.57679 2.59383 2.59585 2.62424 2.64813 2.67213 2.68288 2.68603 2.69640 2.73411 2.74504 2.75933 2.76107 2.78159 2.79777 2.81367 2.81975 2.83205 2.83249 2.84703 2.85790 2.86496 2.88109 2.88749 2.89992 2.90742 2.92548 2.94213 2.95719 2.96181 2.98597 2.98931 3.00552 3.02285 3.03163 3.03365 3.03696 3.04741 3.06361 3.06550 3.06998 3.08671 3.08904 3.09903 3.11902 3.11960 3.12034 3.13911 3.16659 3.17083 3.18602 3.20599 3.20816 3.21005 3.21795 3.23929 3.24187 3.26127 3.26489 3.27664 3.28649 3.30042 3.31264 3.32503 3.32728 3.34158 3.35043 3.36099 3.38922 3.40815 3.41425 3.42558 3.43095 3.44628 3.46400 3.47355 3.47925 3.49095 3.51475 3.51643 3.53824 3.54106 3.56357 3.59795 3.59924 3.61610 3.62102 3.63275 3.64853 3.65709 3.66242 3.67202 3.70165 3.70413 3.71983 3.72519 3.74680 3.75209 3.76948 3.80102 3.80141 3.81178 3.81708 3.81780 3.83211 3.84529 3.85063 3.87336 3.89773 3.90033 3.90878 3.91955 3.92795 3.95632 3.96565 3.99037 3.99145 4.01460 4.02265 4.03584 4.04219 4.05824 4.09535 4.10633 4.11703 4.13312 4.13568 4.15735 4.18041 4.18648 4.20365 4.21243 4.23007 4.23663 4.25178 4.25913 4.28875 4.30878 4.33352 4.33660 4.38251 4.39217 4.42023 4.44573 4.46371 4.47208 4.48049 4.50571 4.53150 4.55333 4.55598 4.56895 4.57472 4.60280 4.64075 4.68622 4.69046 4.72749 4.74046 4.78164 4.82485 4.82809 4.86293 4.88047 4.89008 4.90193 4.91614 4.93430 4.95126 4.95661 4.96930 4.97654 4.98429 4.99322 4.99717 5.00095 5.02975 5.04238 5.09449 5.10629 5.12743 5.13295 5.14417 5.17979 5.18997 5.21854 5.22327 5.24159 5.26280 5.30755 5.32226 5.32765 5.33414 5.35218 5.37945 5.38181 5.40756 5.45670 5.45793 5.47781 5.49077 5.51103 5.52088 5.57315 5.61799 5.63575 5.63758 5.69041 5.79352 5.82801 5.88826 5.93102 5.96834 5.99636 6.01875 6.05385 6.12430 6.13236 6.26570 6.29492 6.30251 6.49907 6.61280 6.68545 6.75032 6.77557 6.87618 6.96304 7.01838 7.20618 7.21494 7.35755 7.54157 16.50428 23.02349 23.15627 23.19710 23.48268 23.61559 23.64798 23.80659 33.08927 44.13478 44.26618 -19.63896 -19.63895 -14.76869 -10.59950 -10.59950 -10.55912 -10.55910 -10.53244 -10.53243 -10.51745 -7.09936 -1.18117 -1.15076 -1.04479 -0.88387 -0.84423 -0.80753 -0.79398 -0.70686 -0.69429 -0.63769 -0.60914 -0.58854 -0.55889 -0.54496 -0.53177 -0.52726 -0.52524 -0.51376 -0.48488 -0.48232 -0.46577 -0.42966 -0.41050 -0.40782 -0.40025 -0.37473 -0.37127 -0.32261 -0.30126 -0.00985 0.03965 0.04739 0.07429 0.08392 0.09506 0.10264 0.11762 0.12640 0.12910 0.13688 0.13972 0.14255 0.15575 0.16760 0.17446 0.18446 0.18731 0.20417 0.21335 0.22413 0.22562 0.24647 0.25082 0.25380 0.26044 0.27463 0.27741 0.28097 0.28729 0.29787 0.31367 0.31427 0.33584 0.33631 0.35117 0.36857 0.37414 0.38249 0.38264 0.40508 0.40840 0.42070 0.42522 0.43852 0.43857 0.44637 0.45014 0.45918 0.46142 0.46732 0.47664 0.48044 0.48224 0.48503 0.48896 0.49143 0.50442 0.52253 0.52816 0.54520 0.54602 0.55338 0.56153 0.57629 0.60243 0.60335 0.61881 0.62622 0.63658 0.64240 0.65969 0.67311 0.67715 0.70539 0.71752 0.72947 0.73603 0.75590 0.75754 0.76767 0.77359 0.78176 0.79716 0.81386 0.81540 0.82769 0.83589 0.85357 0.85579 0.86133 0.87797 0.89633 0.90626 0.91719 0.94039 0.95124 0.95952 0.97756 0.99118 0.99800 1.00345 1.00752 1.02172 1.02924 1.03354 1.03794 1.06331 1.07469 1.08390 1.09107 1.09367 1.12729 1.12862 1.14166 1.14794 1.15176 1.15780 1.17273 1.19881 1.20054 1.21398 1.22626 1.24067 1.24800 1.25959 1.27472 1.27923 1.29684 1.30855 1.32888 1.33747 1.34330 1.35168 1.35287 1.36478 1.39594 1.40163 1.40687 1.41908 1.43298 1.44079 1.45101 1.45965 1.46173 1.47575 1.48293 1.50597 1.50943 1.51658 1.53120 1.53148 1.56159 1.56642 1.57046 1.57537 1.57746 1.61418 1.67477 1.67813 1.67964 1.69611 1.69703 1.71612 1.74012 1.75641 1.76841 1.78440 1.79107 1.81846 1.82889 1.83125 1.84488 1.85363 1.86699 1.86749 1.91014 1.93044 1.96092 1.97523 2.00291 2.00395 2.00765 2.04482 2.07315 2.10400 2.12525 2.13125 2.15678 2.16242 2.20133 2.22927 2.24093 2.26227 2.29541 2.30162 2.33585 2.35714 2.37100 2.39559 2.40584 2.42686 2.42898 2.45268 2.47639 2.49000 2.49952 2.54098 2.54915 2.54938 2.55432 2.57955 2.59638 2.59727 2.62471 2.65512 2.67529 2.69185 2.70440 2.70615 2.74456 2.74776 2.76019 2.76310 2.78802 2.80290 2.81429 2.82177 2.83370 2.83460 2.84800 2.86776 2.87595 2.88486 2.88845 2.90063 2.91730 2.92740 2.94869 2.96660 2.96837 2.98682 2.99240 3.01363 3.03174 3.03569 3.03929 3.04689 3.05068 3.07037 3.07300 3.07958 3.09105 3.09573 3.10914 3.12336 3.12629 3.12831 3.14646 3.17607 3.17780 3.19680 3.21029 3.21187 3.22390 3.22425 3.24495 3.25139 3.26729 3.26942 3.28478 3.29002 3.30171 3.31469 3.32758 3.33669 3.34186 3.35391 3.37171 3.39606 3.41672 3.42448 3.43006 3.43825 3.45337 3.46711 3.47564 3.49073 3.49386 3.52050 3.52071 3.54405 3.54630 3.56438 3.60113 3.60248 3.61833 3.62553 3.63440 3.65044 3.65764 3.66547 3.67589 3.70840 3.71098 3.72859 3.73584 3.75241 3.75493 3.77335 3.80356 3.80887 3.81640 3.82074 3.82213 3.83333 3.84597 3.85456 3.87569 3.90165 3.90467 3.91127 3.92655 3.93361 3.96163 3.96766 3.99184 3.99438 4.01674 4.02515 4.03613 4.04345 4.06628 4.09607 4.10717 4.12251 4.14046 4.14176 4.15766 4.18208 4.18815 4.20697 4.21968 4.24231 4.24758 4.25385 4.26306 4.29166 4.31223 4.34272 4.35259 4.38660 4.40284 4.42617 4.44671 4.46531 4.47597 4.48359 4.51120 4.53345 4.55638 4.56512 4.57666 4.58849 4.61115 4.64801 4.70040 4.70091 4.73908 4.74939 4.78210 4.82784 4.85298 4.86533 4.89152 4.89485 4.90344 4.91673 4.94388 4.95536 4.95738 4.97289 4.98853 4.99379 4.99729 5.00022 5.00490 5.03106 5.04927 5.10003 5.11127 5.13574 5.13804 5.14726 5.19119 5.20251 5.21902 5.22530 5.24983 5.26359 5.31220 5.33618 5.33994 5.34918 5.35957 5.38177 5.38388 5.41371 5.45933 5.46442 5.47886 5.49164 5.51116 5.52321 5.57452 5.63021 5.64389 5.65147 5.69217 5.79552 5.82922 5.88867 5.93977 5.96868 6.00391 6.02030 6.06060 6.13179 6.13305 6.26598 6.29726 6.30287 6.50008 6.61949 6.68632 6.75119 6.77635 6.87651 6.96384 7.01893 7.20614 7.21514 7.35812 7.54166 16.50705 23.02517 23.15653 23.20513 23.48754 23.61562 23.64798 23.81234 33.08835 44.13475 44.26615 2-A. -3.3673 0.0000 0.0001 3.3673 -55.9561 -61.2374 -69.2381 -0.0000 -0.0001 1.2778 6.1878 0.9065 -7.0942 -0.0000 -0.0001 1.2778 -44.4353 0.0003 -0.0003 -7.4533 -0.0002 0.0004 -17.6040 -0.0000 0.0003 -4.6588 -1941.4206 -598.5272 -97.8010 0.0014 0.0001 -0.0006 0.5596 0.0005 0.4980 -403.7868 -387.0287 -134.5622 2.6197 -0.0010 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-503.4734715 S2=0.768385 S2-1=0. S2A=0.750222 RMSD=9.339e-09 Dipole=-0.282215,1.2939065,0.0352377 Quadrupole=0.3685299,4.3703059,-4.7388359,-0.9732081,1.8431423,0.6564241 PG=C01 [X(C7H11B1N1O2)] 0 -0.4427174497 -1.586195682 -0.1861333762 0 0.8875284616 -2.0592599414 -0.068806655 0 1.9015337249 -1.0823799963 0.0880509031 0 1.6034507739 0.248744844 0.1235043856 0 -0.7259749996 -0.2518855081 -0.148927707 0 -1.2730457602 -2.2845741989 -0.3091275785 0 1.1196090541 -3.1233407764 -0.0978169864 0 2.9484997762 -1.3772792882 0.1839780745 0 2.3573223544 1.0248004222 0.2400049145 0 -1.7356722524 0.14501078 -0.2334448499 0 0.2830253209 0.7123715762 0.0067453575 0 -0.02511989 2.1252095622 0.0452543252 0 1.0349674039 2.9848986187 0.1032731978 0 -1.3473669423 2.4675842024 0.0200231681 0 1.00574467 4.2987205166 0.5870388464 0 2.0260259319 4.5782455779 0.8860971419 0 0.6711028076 5.0132563782 -0.1828305897 0 0.3514548492 4.4028330749 1.4685624125 0 -1.8729641831 3.6976073881 -0.3944660004 0 -1.8573466468 4.4454845037 0.4152780074 0 -1.3312739651 4.110236529 -1.2618341167 0 -2.9203203193 3.5423575872 -0.6902449347