Gaussian 16 GINC-BERON03 GRUFOR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 46 46 253 (5D, 7F) def2SVP 81 81 C1[X(C7H17BN4)] C1[X(C7H17BN4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 150.91269999999997 0 1 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.4383,0,.0002;.0703,0,.0001;.9339,1.0847,0;2.2535,.678,-.0002;2.2535,-.678,-.0001;.9339,-1.0847,0;.6082,2.0395,0;3.0837,1.3773,-.0003;3.0838,-1.3773,-.0002;.6083,-2.0395,0;-2.1878,-1.3909,.0001;-2.1877,1.3909,.0001;-3.0301,-1.4937,1.2004;-3.9378,-.9482,1.0469;-3.2593,-2.5218,1.3884;-2.5065,-1.0858,2.0396;-3.0303,-1.4934,-1.2001;-3.3674,-2.5026,-1.3141;-3.8751,-.8445,-1.0993;-2.4619,-1.2079,-2.0604;-3.0301,1.4937,1.2004;-3.1716,2.5246,1.4496;-3.9798,1.0393,1.0096;-2.552,.992,2.0156;-3.0303,1.4934,-1.2001;-3.9682,1.0111,-1.0197;-3.1982,2.5246,-1.431;-2.5378,1.0192,-2.0232;-1.4525,0,-1.1798; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_H.log chk=85_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 12 14 12 12 14 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 11 12 29 3 6 4 7 5 8 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.5086 1.58 1.58 1.18 1.3865 1.3865 1.3809 1.0088 1.3559 1.0855 1.3809 1.0855 1.0088 1.47 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 11 11 12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 13 1 1 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 12 12 12 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 11 12 29 12 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.3181 118.3172 90.6858 123.3647 89.6692 89.6694 128.5252 128.5262 102.9486 111.3938 122.6397 125.9665 107.132 122.7604 130.1076 107.1318 130.1078 122.7603 111.3938 122.6399 125.9663 109.4712 109.4712 109.4713 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 12 12 29 29 2 2 12 12 29 29 2 2 11 11 29 29 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 6 3 6 3 6 13 17 13 17 13 17 21 25 21 25 21 25 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 179.9937 -0.0059 0.0059 -179.9937 89.9999 -89.9997 119.9999 -120.0001 -60.013 59.9871 -149.3992 -29.3992 -119.9995 120.0005 60.0134 -59.9866 149.3996 29.3996 -179.999 0.0012 0.0007 -179.9991 179.9997 -0.0009 0.0 179.9995 -0.0011 179.9995 179.9987 -0.0007 0.001 -179.9997 -179.9996 -0.0004 -0.0007 179.9999 -180.0 0.0006 79.797 -160.203 -40.203 -40.203 79.7971 -160.203 167.7165 -72.2835 47.7165 -72.2835 47.7165 167.7165 154.1229 -85.8771 34.1229 -85.8772 34.1229 154.1229 84.045 -155.955 -35.955 -35.955 84.045 -155.955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 265 A 253 A 419 265 745.4183956097 29 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 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00325 0.00419 0.00724 0.00770 0.01003 0.01042 0.01638 0.01666 0.01882 0.01977 0.02104 0.02232 0.02441 0.04511 0.05037 0.05510 0.05726 0.06852 0.06943 0.06960 0.07042 0.07085 0.07220 0.07253 0.07284 0.07372 0.08851 0.15175 0.15606 0.15820 0.15908 0.15971 0.16000 0.16000 0.16001 0.16005 0.16020 0.16050 0.16110 0.16122 0.16216 0.16650 0.16893 0.17805 0.19323 0.20647 0.21186 0.21898 0.22033 0.22505 0.23653 0.24916 0.26474 0.29116 0.31983 0.35338 0.35339 0.35675 0.36088 0.36335 0.36925 0.37122 0.37145 0.37192 0.37230 0.37231 0.37231 0.37256 0.37263 0.37390 0.37476 0.37673 0.39219 0.41798 0.44477 0.46007 0.46172 0.48289 0.49206 0.53505 -7.70058181e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.06561 2.90224 2.90230 2.34111 2.52707 2.52710 2.60964 1.92116 2.57140 2.05082 2.60964 2.05082 1.92114 2.72333 2.72298 2.72335 2.72296 2.10269 2.09448 2.08500 2.09365 2.10510 2.07834 2.09448 2.10270 2.08500 2.10511 2.09364 2.07835 1.85324 1.85313 1.79798 2.16588 1.88021 1.88015 2.22048 2.22056 1.83805 1.94169 2.07963 2.26186 1.85166 2.14988 2.28164 1.85167 2.28163 2.14989 1.94168 2.07971 2.26179 2.08016 2.03789 1.94174 2.07998 2.03789 1.94171 1.99000 1.94411 1.93740 1.85353 1.86109 1.87103 1.94391 1.98133 1.92266 1.85617 1.88275 1.87253 1.94410 1.99000 1.93740 1.85354 1.87106 1.86106 1.98137 1.94387 1.92268 1.85615 1.87251 1.88276 -2.79390 0.45932 -0.45892 2.79430 1.51513 -1.51483 1.23539 -2.63394 -0.91389 1.49996 -3.13116 -0.71730 -1.23596 2.63367 0.91337 -1.50018 3.13066 0.71711 -3.04214 0.09697 0.00736 -3.13671 3.04215 -0.09706 -0.00734 3.13663 -0.00466 3.13979 3.13974 0.00100 0.00002 -3.13840 3.13846 0.00004 0.00462 -3.13966 -3.13984 -0.00094 1.39639 -2.78944 -0.70584 -1.05425 1.04311 3.12671 2.81072 -1.37796 0.72229 -1.00360 1.09090 -3.09203 2.78988 -1.39595 0.70625 -1.04293 1.05442 -3.12657 1.37728 -2.81142 -0.72299 -1.09124 1.00324 3.09167 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 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 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00007 -0.00012 -0.00002 0.00009 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00012 -0.00008 -0.00014 -0.00010 -0.00009 -0.00005 0.00020 -0.00008 0.00019 -0.00009 0.00018 -0.00010 0.00019 0.00011 0.00016 0.00008 0.00015 0.00007 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00006 -0.00024 -0.00024 -0.00025 0.00006 0.00007 0.00005 0.00057 0.00057 0.00058 0.00029 0.00029 0.00030 -0.00008 -0.00007 -0.00005 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00014 -0.00014 -0.00014 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00006 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 -0.00000 0.00008 0.00003 0.00003 -0.00002 -0.00010 0.00003 -0.00013 0.00000 -0.00008 0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00005 0.00005 0.00004 0.00003 0.00004 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00016 -0.00015 -0.00015 0.00001 0.00000 -0.00000 0.00012 0.00012 0.00011 -0.00004 0.00007 0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00006 -0.00013 -0.00004 0.00008 -0.00010 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00013 -0.00011 -0.00014 -0.00012 -0.00009 -0.00007 0.00024 -0.00009 0.00027 -0.00005 0.00021 -0.00012 0.00009 0.00015 0.00003 0.00008 0.00007 0.00012 -0.00000 0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00000 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00024 -0.00022 -0.00025 0.00010 0.00012 0.00010 0.00061 0.00059 0.00062 0.00030 0.00029 0.00031 -0.00010 -0.00009 -0.00005 -0.00019 -0.00017 -0.00014 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 3.06556 2.90231 2.90231 2.34116 2.52708 2.52709 2.60964 1.92116 2.57140 2.05082 2.60964 2.05082 1.92115 2.72334 2.72302 2.72334 2.72301 2.10269 2.09449 2.08500 2.09365 2.10511 2.07835 2.09449 2.10269 2.08500 2.10511 2.09365 2.07835 1.85317 1.85314 1.79799 2.16590 1.88019 1.88019 2.22048 2.22054 1.83806 1.94168 2.07963 2.26188 1.85167 2.14987 2.28165 1.85167 2.28165 2.14987 1.94167 2.07968 2.26183 2.08010 2.03776 1.94170 2.08006 2.03779 1.94169 1.99001 1.94409 1.93738 1.85355 1.86110 1.87103 1.94387 1.98135 1.92269 1.85617 1.88275 1.87252 1.94409 1.99001 1.93739 1.85355 1.87104 1.86109 1.98136 1.94386 1.92270 1.85616 1.87251 1.88275 -2.79403 0.45921 -0.45906 2.79418 1.51504 -1.51491 1.23563 -2.63403 -0.91362 1.49991 -3.13095 -0.71742 -1.23586 2.63382 0.91340 -1.50010 3.13073 0.71723 -3.04214 0.09702 0.00734 -3.13669 3.04215 -0.09707 -0.00733 3.13663 -0.00464 3.13979 3.13971 0.00096 0.00001 -3.13845 3.13847 0.00001 0.00462 -3.13966 -3.13981 -0.00090 1.39615 -2.78966 -0.70609 -1.05414 1.04323 3.12680 2.81133 -1.37737 0.72291 -1.00330 1.09119 -3.09172 2.78978 -1.39604 0.70620 -1.04313 1.05425 -3.12671 1.37725 -2.81145 -0.72302 -1.09127 1.00322 3.09164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000893 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.611361e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 11 12 29 3 6 4 7 5 8 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.6222 1.5358 1.5358 1.2389 1.3373 1.3373 1.381 1.0166 1.3607 1.0852 1.381 1.0852 1.0166 1.4411 1.4409 1.4411 1.4409 1.1127 1.1084 1.1033 1.1079 1.114 1.0998 1.1083 1.1127 1.1033 1.114 1.1079 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 11 11 12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 13 1 1 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 12 12 12 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 11 12 29 12 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 106.1827 106.1765 103.0167 124.0957 107.7279 107.7247 127.2243 127.2288 105.3124 111.2509 119.1542 129.5948 106.0921 123.1791 130.7285 106.0927 130.7275 123.1795 111.2501 119.1588 129.5909 119.1844 116.7622 111.2535 119.1739 116.7626 111.2516 114.0189 111.389 111.0049 106.1996 106.6324 107.2022 111.3776 113.5219 110.1605 106.3506 107.8738 107.2878 111.3887 114.0186 111.0051 106.1998 107.2039 106.6311 113.5243 111.3753 110.1617 106.3498 107.2869 107.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 12 12 29 29 2 2 12 12 29 29 2 2 11 11 29 29 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 25 25 25 1 1 1 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 3 6 3 6 3 6 13 17 13 17 13 17 21 25 21 25 21 25 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -160.0786 26.3172 -26.294 160.1018 86.8108 -86.7934 70.7826 -150.9136 -52.3622 85.9416 -179.402 -41.0983 -70.8152 150.8984 52.3323 -85.9541 179.3735 41.0871 -174.302 5.5561 0.4215 -179.7203 174.3024 -5.5613 -0.4208 179.7154 -0.2668 179.8968 179.894 0.0576 0.0011 -179.8171 179.8204 0.0022 0.265 -179.8894 -179.8997 -0.054 80.0074 -159.8229 -40.4417 -60.4039 59.7659 179.147 161.0424 -78.9515 41.384 -57.502 62.5042 -177.1604 159.8484 -79.9821 40.4651 -59.7558 60.4137 -179.139 78.9124 -161.0825 -41.4243 -62.5236 57.4815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0227627473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 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0.3339 4.7526 -62.0359 -71.7368 -76.9608 0.0528 0.1156 0.0282 8.2086 -1.4923 -6.7163 0.0528 0.1156 0.0282 62.0839 0.0579 0.9056 29.8711 -0.1420 -0.3047 -3.5243 -0.3111 -0.1519 -0.0356 -1841.4508 -742.7539 -398.0672 0.2532 1.3562 1.1735 -0.1034 1.1873 0.2654 -409.1428 -438.5901 -200.8520 0.1301 0.7929 0.2475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.5995,-.0025,-.7151;-.0886,-.0062,-.1245;.6907,1.0548,.1105;1.9598,.6684,.4942;1.9544,-.6923,.4997;.6823,-1.0715,.119;.3058,1.9881,-.0086;2.7494,1.3744,.7307;2.7384,-1.4025,.7419;.29,-2.0027,.0074;-2.2145,-1.355,-.3261;-2.2032,1.3582,-.3373;-2.5382,-1.6086,1.0551;-3.4978,-1.153,1.3864;-2.6258,-2.6949,1.2569;-1.7541,-1.2146,1.7239;-3.2256,-1.8849,-1.2054;-3.3646,-2.9733,-1.0515;-4.227,-1.4178,-1.0639;-2.9363,-1.7266,-2.2546;-2.5254,1.6254,1.0417;-2.6043,2.7139,1.2348;-3.4886,1.1801,1.3763;-1.7446,1.2305,1.7139;-3.2098,1.8893,-1.2211;-4.2149,1.4313,-1.0766;-3.3401,2.9799,-1.0756;-2.9214,1.7207,-2.269;-1.42,-.0083,-1.9408; 0.000000 1.622249 0.000000 2.654178 1.337269 0.000000 3.818576 2.243667 1.380963 0.000000 3.818600 2.243667 2.190969 1.360724 0.000000 2.654241 1.337283 2.126296 2.190976 1.380962 0.000000 2.844627 2.036279 1.016632 2.174903 3.187581 3.085342 0.000000 4.785367 3.269863 2.173743 1.085248 2.226294 3.260325 2.625802 0.000000 4.785415 3.269869 3.260316 2.226286 1.085248 2.173747 4.239944 2.776905 0.000000 2.844808 2.036332 3.085354 3.187568 2.174860 1.016623 3.990904 4.239927 2.625747 0.000000 1.535800 2.525690 3.799707 4.710837 4.301229 2.944414 4.198691 5.762534 5.066912 2.608235 0.000000 1.535833 2.525615 2.944094 4.300963 4.710728 3.799739 2.607681 5.066563 5.762462 4.198913 2.713294 0.000000 2.567881 3.155860 4.290890 5.072651 4.618637 3.396525 4.707026 6.079674 5.289908 3.041661 1.441126 3.294382 0.000000 3.056619 3.901298 4.903634 5.822285 5.543005 4.368741 5.126369 6.770901 6.274351 4.119560 2.149495 3.309541 1.112694 0.000000 3.491505 3.946410 5.135483 5.737708 5.055877 3.856606 5.667984 6.762277 5.541627 3.246831 2.114316 4.375812 1.108350 1.776133 0.000000 2.727896 2.765918 3.705413 4.341772 3.940099 2.920963 4.183544 5.288732 4.602371 2.783092 2.105728 3.327114 1.103335 1.777141 1.780199 0.000000 2.535343 3.812934 5.070584 6.024683 5.582283 4.205584 5.376182 7.076196 6.292341 3.720717 1.440940 3.509539 2.378792 2.706858 2.660579 3.345928 0.000000 3.471866 4.516016 5.832707 6.633265 5.991686 4.622062 6.258937 7.710975 6.552047 3.926654 2.113674 4.540991 2.642526 3.045394 2.439674 3.659122 1.107913 0.000000 3.004697 4.472261 5.628202 6.712425 6.417203 5.061600 5.767146 7.725764 7.195643 4.678930 2.144407 3.511407 2.716356 2.570198 3.095321 3.732076 1.113972 1.778562 0.000000 2.670154 3.950525 5.146380 6.104475 5.707462 4.376910 5.418017 7.131367 6.425457 3.949912 2.092432 3.705353 3.335650 3.728401 3.655778 4.181883 1.099811 1.784663 1.782886 0.000000 2.567782 3.155939 3.396476 4.618690 5.072822 4.291111 3.041414 5.289914 6.079883 4.707343 3.293999 1.441137 3.234014 2.963725 4.326782 3.020881 4.226369 5.121861 4.073147 4.719166 0.000000 3.491509 3.946606 3.856716 5.056060 5.737975 5.135784 3.246786 5.541764 6.762569 5.668350 4.375473 2.114320 4.326740 3.971670 5.408889 4.049124 5.243100 6.176519 4.998877 5.657260 1.108349 0.000000 3.056300 3.901253 4.368637 5.543049 5.822432 4.903774 4.119281 6.274386 6.771109 5.126596 3.308843 2.149507 2.963631 2.333104 3.971670 2.977253 4.016051 4.812481 3.639940 4.683728 1.112702 1.776139 0.000000 2.727860 2.766116 2.921058 3.940323 4.342107 3.705771 2.783003 4.602555 5.289097 4.183944 3.326764 2.105741 3.020640 2.976907 4.048946 2.445149 4.519025 5.286155 4.570816 5.090560 1.103337 1.780219 1.777134 0.000000 2.535368 3.812802 4.205180 5.581889 6.024473 5.070547 3.720069 6.291824 7.076024 5.376383 3.509643 1.440930 4.227011 4.017172 5.243739 4.519568 3.774356 4.868046 3.463655 3.770678 2.378766 2.660464 2.706903 3.345911 0.000000 3.004443 4.472054 5.061228 6.416881 6.712244 5.628120 4.678355 7.195245 7.725635 5.767265 3.511216 2.144433 4.073860 3.641294 4.999608 4.571556 3.463080 4.486003 2.849221 3.604849 2.716512 3.095417 2.570449 3.732233 1.113979 0.000000 3.471962 4.515986 4.621789 5.991386 6.633123 5.832731 3.926174 6.551617 7.710851 6.259157 4.540972 2.113635 5.122221 4.813198 6.176900 5.286453 4.867917 5.953273 4.486278 4.868702 2.642295 2.439320 3.045195 3.658903 1.107909 1.778555 0.000000 2.670441 3.950383 4.376342 5.706851 6.104135 5.146329 3.949050 6.424648 7.131071 5.418308 3.705988 2.092443 4.720187 4.685257 5.658298 5.091284 3.771511 4.869492 3.606523 3.447360 3.335643 3.655603 3.728521 4.181890 1.099817 1.782886 1.784669 0.000000 1.238862 2.252067 3.129412 4.220272 4.220244 3.129351 3.270691 5.141347 5.141317 3.270675 2.247701 2.247683 3.575878 4.086283 4.347083 3.872576 2.706059 3.655579 3.261081 2.313070 3.575795 4.347150 4.085913 3.872597 2.705958 3.260473 3.655779 2.313233 0.000000 C7H17BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-.5479,0,-.5817;1.0456,0,-.2779;1.8514,1.0631,-.1846;3.1706,.6804,-.0417;3.1706,-.6803,-.042;1.8515,-1.0632,-.185;1.4481,1.9954,-.2266;3.9879,1.3885,.0496;3.988,-1.3884,.0491;1.4484,-1.9955,-.2273;-1.0768,-1.3566,-.0932;-1.0766,1.3567,-.0931;-1.1412,-1.6173,1.3227;-2.0253,-1.167,1.8264;-1.1867,-2.7047,1.5318;-.249,-1.2229,1.8384;-2.2302,-1.887,-.7749;-2.3351,-2.9765,-.6035;-3.1902,-1.4245,-.4502;-2.1386,-1.7231,-1.8586;-1.1415,1.6168,1.3229;-1.1872,2.7041,1.5325;-2.0257,1.1661,1.8261;-.2495,1.2223,1.8387;-2.2297,1.8874,-.7749;-3.1899,1.4247,-.4509;-2.3348,2.9768,-.6027;-2.1376,1.7243,-1.8587;-.596,.0001,-1.8196; 1.2796184 0.7051868 0.5448911 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= 265 265 265 265 265 MxSgAt= 29 MxSgA2= 29. 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= 265 265 265 265 265 MxSgAt= 29 MxSgA2= 29. 1 1.86518472e+00 -6.38755955e-03 1.31354533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 5 6 7 6 6 7 1 1 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 -0.049895807 -0.000579138 -0.052996197 0.062657754 -0.000074385 0.031136419 -0.016589605 -0.026536193 -0.000870235 0.001556297 -0.002245462 -0.001831628 0.001573913 0.002244891 -0.001832329 -0.016537773 0.026514110 -0.000897292 -0.006259266 0.001740019 0.001220411 -0.000424228 0.000274267 -0.000546666 -0.000422011 -0.000273025 -0.000550553 -0.006290213 -0.001756281 0.001222805 0.006056601 0.029014032 0.022057979 0.003578629 -0.033813380 0.020689567 0.023757342 -0.013204211 -0.030616986 -0.023226947 0.009139821 0.003617820 -0.009532600 -0.022675375 0.008369526 0.007837878 0.003983915 0.017997965 0.020138218 -0.012395338 0.033291177 -0.010590418 -0.022382128 -0.004327708 -0.022086425 0.008693032 -0.004470309 0.007522078 0.001488534 -0.016838019 0.025622465 0.014132949 -0.027740426 -0.008276809 0.022787949 0.010027302 -0.023655890 -0.007820317 0.003005344 0.006754470 -0.004582668 0.017969346 0.021748646 0.015169740 0.030050441 -0.023885204 -0.006773253 -0.002768224 -0.008245266 0.023201957 -0.007316219 0.005231756 -0.002674066 -0.016616139 0.031882413 -0.000599998 -0.030437171 0.062657754 0.018662869 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -520.328373250767 -520.328373565784 -0.000000315017 -520.328373584047 -0.000000018263 -520.328373585533 -0.000000001486 -520.328373585838 -0.000000000305 -520.328373585840 -0.000000000001 -520.328373585848 -0.000000000009 -520.328373586 7 5.143850728715e+02 -2.702673531915e+03 9.197545020973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572716672 LenY= 1572646006 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT9776.300S 2024-09-23T18:46:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B C N C C N H H H H N N C H H H C H H H C H H H C H H H H -0.302312 0.430181 -0.177034 0.038328 0.038267 -0.176837 0.172569 0.057172 0.057153 0.172663 -0.405906 -0.413418 0.160677 -0.018798 0.001360 0.007487 0.162923 -0.003276 -0.019250 0.013669 0.161423 0.003114 -0.014169 0.003862 0.170193 -0.014871 -0.000113 0.006486 -0.111545 -0.00000 -14.52598 -14.52596 -14.37286 -14.37283 -10.36611 -10.36549 -10.36509 -10.29007 -10.29004 -10.28023 -10.28022 -6.79505 -1.16348 -1.02236 -0.95483 -0.93629 -0.88539 -0.76748 -0.76347 -0.75374 -0.74038 -0.70182 -0.66325 -0.66030 -0.60065 -0.57601 -0.57390 -0.56299 -0.55317 -0.51660 -0.51568 -0.50818 -0.48854 -0.48585 -0.47766 -0.44460 -0.42916 -0.42521 -0.41605 -0.40603 -0.39247 -0.38366 -0.36949 -0.32423 -0.27136 -0.23376 0.07605 0.07769 0.11966 0.14642 0.15564 0.17366 0.17647 0.18517 0.20422 0.20498 0.21459 0.22570 0.22635 0.23921 0.24306 0.25423 0.26436 0.27817 0.27919 0.29221 0.29230 0.29300 0.30799 0.32593 0.33820 0.36658 0.37900 0.39126 0.40540 0.40936 0.43658 0.43826 0.45213 0.50257 0.51516 0.52220 0.53542 0.53585 0.54210 0.55693 0.56798 0.59888 0.61951 0.62158 0.63255 0.64131 0.66001 0.66982 0.68193 0.70687 0.71567 0.72943 0.73229 0.73962 0.74235 0.75079 0.75343 0.76122 0.77552 0.78641 0.79105 0.79279 0.79550 0.80250 0.80743 0.81431 0.82001 0.82161 0.82769 0.84350 0.85790 0.86350 0.89143 0.90107 0.91587 0.92557 0.94150 0.97823 0.99862 1.04387 1.04998 1.06958 1.07518 1.08862 1.10456 1.13594 1.15270 1.19594 1.20583 1.22927 1.26395 1.26514 1.28303 1.28809 1.32748 1.33913 1.33994 1.36607 1.37564 1.37601 1.40381 1.42728 1.45739 1.51353 1.54165 1.54963 1.55366 1.61990 1.64606 1.64907 1.65291 1.65772 1.66271 1.67271 1.67583 1.71147 1.72995 1.75611 1.77529 1.79474 1.79946 1.83619 1.83662 1.86247 1.86988 1.88050 1.90186 1.90223 1.91858 1.92882 1.93716 1.94266 1.95513 1.95576 1.96631 1.96801 1.97570 1.98232 2.00068 2.00245 2.00657 2.02879 2.04699 2.07153 2.08872 2.08968 2.10942 2.11419 2.14104 2.14691 2.19707 2.20746 2.21924 2.23883 2.30809 2.32174 2.33670 2.34089 2.34866 2.38121 2.40109 2.41870 2.42273 2.44158 2.45837 2.47882 2.49345 2.49947 2.54056 2.56636 2.56773 2.57018 2.66321 2.66358 2.71208 2.73953 2.74919 2.74928 2.77958 2.79009 2.80114 2.81376 2.82048 2.83685 2.83984 2.90039 2.91581 2.94441 2.96166 2.98302 3.00553 3.02009 3.02533 3.02780 3.13243 3.15137 3.16596 3.16841 3.17647 3.21423 3.23096 3.24714 3.30411 3.30484 3.46001 3.60396 3.71139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B C N C C N H H H H N N C H H H C H H H C H H H C H H H H -0.009861 0.206385 -0.111870 0.041670 0.041665 -0.111886 0.173631 0.064031 0.064031 0.173644 -0.404129 -0.404168 0.094173 -0.001383 0.005020 -0.000136 0.106965 -0.002472 -0.007414 0.027025 0.094196 0.005025 -0.001378 -0.000142 0.106967 -0.007415 -0.002476 0.027017 -0.166717 -0.00000 2.37797550e+00 -1.05751237e-04 4.24986920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0442 -0.0003 1.0802 6.1400 -63.5724 -70.3735 -79.9934 -0.0014 -0.2415 0.0020 7.7407 0.9396 -8.6803 -0.0014 -0.2415 0.0020 67.5306 -0.0014 3.2304 28.6609 -0.0014 0.8707 -0.5005 0.0006 0.0400 0.0051 -1628.1999 -917.7684 -403.5093 -0.0078 7.7044 -0.0099 0.0173 2.7910 0.0006 -411.4012 -387.5985 -229.6204 0.0171 -3.2954 -0.0026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -520.3283736 4.301E-9 7.501E-6 5.4097989,0.6984728,-6.1082717,-0.0119817,2.0314495,-0.0355197 C01 [X(C7H17B1N4)] 2.2598449 -0.0057419 0.8534924 -0.000004652 0.000007320 -0.000009080 -0.000007914 -0.000009353 -0.000000085 0.000007613 0.000006832 -0.000003488 -0.000004303 -0.000004280 0.000000248 0.000001917 0.000005081 0.000000768 0.000003274 -0.000000454 0.000002397 -0.000005146 0.000000404 -0.000000557 -0.000000640 0.000000888 -0.000000317 -0.000001083 -0.000001736 -0.000002230 -0.000005218 -0.000000957 -0.000001640 0.000021019 -0.000013408 0.000021713 0.000023774 0.000010906 0.000038886 -0.000004968 0.000003097 -0.000006232 -0.000001743 0.000001318 0.000000318 0.000001218 -0.000005428 -0.000000192 0.000001782 0.000000074 -0.000001134 -0.000004914 0.000006703 -0.000003948 -0.000000206 -0.000001473 0.000002721 -0.000003672 0.000000814 -0.000001515 -0.000001176 -0.000002590 -0.000003009 -0.000012266 -0.000006232 -0.000004059 0.000003795 0.000003701 0.000000715 0.000001253 0.000001299 -0.000002565 0.000002573 0.000001740 -0.000002232 -0.000012412 -0.000005978 -0.000013838 0.000000276 -0.000000555 0.000000764 0.000000904 0.000002088 -0.000000778 -0.000001926 0.000001795 -0.000000524 0.000002841 -0.000001615 -0.000011107 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.5995,-.0025,-.7151;-.0886,-.0062,-.1245;.6907,1.0548,.1105;1.9598,.6684,.4942;1.9544,-.6923,.4997;.6823,-1.0715,.119;.3058,1.9881,-.0086;2.7494,1.3744,.7307;2.7384,-1.4025,.7419;.29,-2.0027,.0074;-2.2145,-1.355,-.3261;-2.2032,1.3582,-.3373;-2.5382,-1.6086,1.0551;-3.4978,-1.153,1.3864;-2.6258,-2.6949,1.2569;-1.7541,-1.2146,1.7239;-3.2256,-1.8849,-1.2054;-3.3646,-2.9733,-1.0515;-4.227,-1.4178,-1.0639;-2.9363,-1.7266,-2.2546;-2.5254,1.6254,1.0417;-2.6043,2.7139,1.2348;-3.4886,1.1801,1.3763;-1.7446,1.2305,1.7139;-3.2098,1.8893,-1.2211;-4.2149,1.4313,-1.0766;-3.3401,2.9799,-1.0756;-2.9214,1.7207,-2.269;-1.42,-.0083,-1.9408; Gaussian 16 GINC-BERON03 GRUFOR coments ES64L-G16RevC.02 81 C1[X(C7H17BN4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.5995,-.0025,-.7151;-.0886,-.0062,-.1245;.6907,1.0548,.1105;1.9598,.6684,.4942;1.9544,-.6923,.4997;.6823,-1.0715,.119;.3058,1.9881,-.0086;2.7494,1.3744,.7307;2.7384,-1.4025,.7419;.29,-2.0027,.0074;-2.2145,-1.355,-.3261;-2.2032,1.3582,-.3373;-2.5382,-1.6086,1.0551;-3.4978,-1.153,1.3864;-2.6258,-2.6949,1.2569;-1.7541,-1.2146,1.7239;-3.2256,-1.8849,-1.2054;-3.3646,-2.9733,-1.0515;-4.227,-1.4178,-1.0639;-2.9363,-1.7266,-2.2546;-2.5254,1.6254,1.0417;-2.6043,2.7139,1.2348;-3.4886,1.1801,1.3763;-1.7446,1.2305,1.7139;-3.2098,1.8893,-1.2211;-4.2149,1.4313,-1.0766;-3.3401,2.9799,-1.0756;-2.9214,1.7207,-2.269;-1.42,-.0083,-1.9408; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 12 14 12 12 14 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 11 12 29 3 6 4 7 5 8 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.6222 1.5358 1.5358 1.2389 1.3373 1.3373 1.381 1.0166 1.3607 1.0852 1.381 1.0852 1.0166 1.4411 1.4409 1.4411 1.4409 1.1127 1.1084 1.1033 1.1079 1.114 1.0998 1.1083 1.1127 1.1033 1.114 1.1079 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 11 11 12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 13 1 1 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 12 12 12 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 11 12 29 12 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 106.1827 106.1765 103.0167 124.0957 107.7279 107.7247 127.2243 127.2288 105.3124 111.2509 119.1542 129.5948 106.0921 123.1791 130.7285 106.0927 130.7275 123.1795 111.2501 119.1588 129.5909 119.1844 116.7622 111.2535 119.1739 116.7626 111.2516 114.0189 111.389 111.0049 106.1996 106.6324 107.2022 111.3776 113.5219 110.1605 106.3506 107.8738 107.2878 111.3887 114.0186 111.0051 106.1998 107.2039 106.6311 113.5243 111.3753 110.1617 106.3498 107.2869 107.8742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 12 12 29 29 2 2 12 12 29 29 2 2 11 11 29 29 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 6 3 6 3 6 13 17 13 17 13 17 21 25 21 25 21 25 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 -160.0786 26.3172 -26.294 160.1018 86.8108 -86.7934 70.7826 -150.9136 -52.3622 85.9416 -179.402 -41.0983 -70.8152 150.8984 52.3323 -85.9541 179.3735 41.0871 -174.302 5.5561 0.4215 -179.7203 174.3024 -5.5613 -0.4208 179.7154 -0.2668 179.8968 179.894 0.0576 0.0011 -179.8171 179.8204 0.0022 0.265 -179.8894 -179.8997 -0.054 80.0074 -159.8229 -40.4417 -60.4039 59.7659 179.147 161.0424 -78.9515 41.384 -57.502 62.5042 -177.1604 159.8484 -79.9821 40.4651 -59.7558 60.4137 -179.139 78.9124 -161.0825 -41.4243 -62.5236 57.4815 177.1397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00308 0.00404 0.00513 0.00652 0.00792 0.00799 0.00868 0.01016 0.01117 0.01250 0.01586 0.01832 0.02113 0.04314 0.04689 0.04808 0.04933 0.05740 0.06121 0.06131 0.06176 0.06182 0.06202 0.06273 0.06328 0.06393 0.06876 0.09218 0.10498 0.10561 0.12199 0.12314 0.12464 0.12813 0.13112 0.13187 0.14657 0.15144 0.16067 0.16180 0.16644 0.16654 0.16956 0.16974 0.17981 0.18015 0.18606 0.19985 0.20005 0.20578 0.24001 0.24619 0.26895 0.27704 0.30461 0.30606 0.30685 0.30790 0.31946 0.31981 0.32137 0.32188 0.32995 0.33583 0.34564 0.34581 0.35029 0.36516 0.38391 0.38511 0.38863 0.39484 0.39724 0.40377 0.43001 0.45866 0.46771 0.47494 0.49187 0.60561 Angle between quadratic step and forces= 73.37 degrees. 1 2 0.00030969 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.06561 2.90224 2.90230 2.34111 2.52707 2.52710 2.60964 1.92116 2.57140 2.05082 2.60964 2.05082 1.92114 2.72333 2.72298 2.72335 2.72296 2.10269 2.09448 2.08500 2.09365 2.10510 2.07834 2.09448 2.10270 2.08500 2.10511 2.09364 2.07835 1.85324 1.85313 1.79798 2.16588 1.88021 1.88015 2.22048 2.22056 1.83805 1.94169 2.07963 2.26186 1.85166 2.14988 2.28164 1.85167 2.28163 2.14989 1.94168 2.07971 2.26179 2.08016 2.03789 1.94174 2.07998 2.03789 1.94171 1.99000 1.94411 1.93740 1.85353 1.86109 1.87103 1.94391 1.98133 1.92266 1.85617 1.88275 1.87253 1.94410 1.99000 1.93740 1.85354 1.87106 1.86106 1.98137 1.94387 1.92268 1.85615 1.87251 1.88276 -2.79390 0.45932 -0.45892 2.79430 1.51513 -1.51483 1.23539 -2.63394 -0.91389 1.49996 -3.13116 -0.71730 -1.23596 2.63367 0.91337 -1.50018 3.13066 0.71711 -3.04214 0.09697 0.00736 -3.13671 3.04215 -0.09706 -0.00734 3.13663 -0.00466 3.13979 3.13974 0.00100 0.00002 -3.13840 3.13846 0.00004 0.00462 -3.13966 -3.13984 -0.00094 1.39639 -2.78944 -0.70584 -1.05425 1.04311 3.12671 2.81072 -1.37796 0.72229 -1.00360 1.09090 -3.09203 2.78988 -1.39595 0.70625 -1.04293 1.05442 -3.12657 1.37728 -2.81142 -0.72299 -1.09124 1.00324 3.09167 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 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 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00009 0.00003 0.00004 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00005 -0.00002 0.00007 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00010 0.00001 0.00003 0.00004 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00009 0.00010 -0.00008 -0.00014 -0.00006 0.00011 -0.00015 -0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00019 -0.00022 -0.00019 -0.00023 -0.00014 -0.00018 0.00042 0.00000 0.00048 0.00005 0.00040 -0.00002 0.00018 0.00028 0.00008 0.00018 0.00013 0.00023 -0.00005 0.00005 -0.00002 0.00008 0.00004 0.00005 0.00001 0.00001 0.00003 0.00001 -0.00008 -0.00010 -0.00002 -0.00005 -0.00000 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00033 -0.00030 -0.00033 0.00011 0.00013 0.00010 0.00069 0.00067 0.00070 0.00030 0.00027 0.00031 -0.00016 -0.00013 -0.00010 -0.00031 -0.00028 -0.00024 0.00003 0.00003 0.00001 0.00006 0.00006 0.00005 -0.00006 0.00009 0.00003 0.00004 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00005 -0.00002 0.00007 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00010 0.00001 0.00003 0.00004 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00009 0.00010 -0.00008 -0.00014 -0.00006 0.00011 -0.00015 -0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00019 -0.00022 -0.00019 -0.00023 -0.00014 -0.00018 0.00042 0.00000 0.00048 0.00005 0.00040 -0.00002 0.00018 0.00028 0.00008 0.00018 0.00013 0.00023 -0.00005 0.00005 -0.00002 0.00008 0.00004 0.00005 0.00001 0.00001 0.00003 0.00001 -0.00008 -0.00010 -0.00002 -0.00005 -0.00000 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00033 -0.00030 -0.00033 0.00011 0.00013 0.00010 0.00069 0.00067 0.00070 0.00030 0.00027 0.00031 -0.00016 -0.00013 -0.00010 -0.00031 -0.00028 -0.00024 0.00003 0.00003 0.00001 0.00006 0.00006 0.00005 3.06554 2.90233 2.90233 2.34115 2.52708 2.52708 2.60964 1.92116 2.57140 2.05082 2.60964 2.05082 1.92116 2.72334 2.72303 2.72334 2.72303 2.10269 2.09449 2.08500 2.09365 2.10511 2.07835 2.09449 2.10269 2.08500 2.10511 2.09365 2.07835 1.85314 1.85314 1.79801 2.16592 1.88019 1.88019 2.22052 2.22051 1.83807 1.94167 2.07962 2.26188 1.85167 2.14987 2.28164 1.85167 2.28164 2.14987 1.94167 2.07962 2.26189 2.08008 2.03774 1.94168 2.08009 2.03775 1.94168 1.99001 1.94409 1.93738 1.85356 1.86110 1.87103 1.94386 1.98135 1.92270 1.85617 1.88275 1.87252 1.94409 1.99001 1.93738 1.85356 1.87103 1.86110 1.98135 1.94386 1.92270 1.85617 1.87252 1.88275 -2.79408 0.45910 -0.45911 2.79407 1.51500 -1.51501 1.23581 -2.63394 -0.91342 1.50002 -3.13076 -0.71732 -1.23578 2.63396 0.91345 -1.50000 3.13079 0.71734 -3.04219 0.09702 0.00734 -3.13664 3.04219 -0.09702 -0.00734 3.13664 -0.00463 3.13980 3.13966 0.00091 0.00000 -3.13845 3.13845 -0.00000 0.00463 -3.13966 -3.13980 -0.00091 1.39607 -2.78974 -0.70617 -1.05414 1.04324 3.12681 2.81141 -1.37730 0.72299 -1.00330 1.09118 -3.09172 2.78972 -1.39609 0.70615 -1.04324 1.05414 -3.12681 1.37731 -2.81139 -0.72298 -1.09118 1.00330 3.09172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001159 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205210e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 21 25 25 25 2 11 12 29 3 6 4 7 5 8 6 9 10 13 17 21 25 14 15 16 18 19 20 22 23 24 26 27 28 1.6222 1.5358 1.5358 1.2389 1.3373 1.3373 1.381 1.0166 1.3607 1.0852 1.381 1.0852 1.0166 1.4411 1.4409 1.4411 1.4409 1.1127 1.1084 1.1033 1.1079 1.114 1.0998 1.1083 1.1127 1.1033 1.114 1.1079 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 11 11 12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 13 1 1 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 12 12 12 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 11 12 29 12 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 13 17 17 21 25 25 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 106.1827 106.1765 103.0167 124.0957 107.7279 107.7247 127.2243 127.2288 105.3124 111.2509 119.1542 129.5948 106.0921 123.1791 130.7285 106.0927 130.7275 123.1795 111.2501 119.1588 129.5909 119.1844 116.7622 111.2535 119.1739 116.7626 111.2516 114.0189 111.389 111.0049 106.1996 106.6324 107.2022 111.3776 113.5219 110.1605 106.3506 107.8738 107.2878 111.3887 114.0186 111.0051 106.1998 107.2039 106.6311 113.5243 111.3753 110.1617 106.3498 107.2869 107.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 12 12 29 29 2 2 12 12 29 29 2 2 11 11 29 29 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 25 25 25 1 1 1 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 3 6 3 6 3 6 13 17 13 17 13 17 21 25 21 25 21 25 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 -160.0786 26.3172 -26.294 160.1018 86.8108 -86.7934 70.7826 -150.9136 -52.3622 85.9416 -179.402 -41.0983 -70.8152 150.8984 52.3323 -85.9541 179.3735 41.0871 -174.302 5.5561 0.4215 -179.7203 174.3024 -5.5613 -0.4208 179.7154 -0.2668 179.8968 179.894 0.0576 0.0011 -179.8171 179.8204 0.0022 0.265 -179.8894 -179.8997 -0.054 80.0074 -159.8229 -40.4417 -60.4039 59.7659 179.147 161.0424 -78.9515 41.384 -57.502 62.5042 -177.1604 159.8484 -79.9821 40.4651 -59.7558 60.4137 -179.139 78.9124 -161.0825 -41.4243 -62.5236 57.4815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 265 A 253 A 253 419 265 46 46 748.2284057886 29 29 29 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 -0.0228224286 0.000000 1.622249 0.000000 2.654178 1.337269 0.000000 3.818576 2.243667 1.380963 0.000000 3.818600 2.243667 2.190969 1.360724 0.000000 2.654241 1.337283 2.126296 2.190976 1.380962 0.000000 2.844627 2.036279 1.016632 2.174903 3.187581 3.085342 0.000000 4.785367 3.269863 2.173743 1.085248 2.226294 3.260325 2.625802 0.000000 4.785415 3.269869 3.260316 2.226286 1.085248 2.173747 4.239944 2.776905 0.000000 2.844808 2.036332 3.085354 3.187568 2.174860 1.016623 3.990904 4.239927 2.625747 0.000000 1.535800 2.525690 3.799707 4.710837 4.301229 2.944414 4.198691 5.762534 5.066912 2.608235 0.000000 1.535833 2.525615 2.944094 4.300963 4.710728 3.799739 2.607681 5.066563 5.762462 4.198913 2.713294 0.000000 2.567881 3.155860 4.290890 5.072651 4.618637 3.396525 4.707026 6.079674 5.289908 3.041661 1.441126 3.294382 0.000000 3.056619 3.901298 4.903634 5.822285 5.543005 4.368741 5.126369 6.770901 6.274351 4.119560 2.149495 3.309541 1.112694 0.000000 3.491505 3.946410 5.135483 5.737708 5.055877 3.856606 5.667984 6.762277 5.541627 3.246831 2.114316 4.375812 1.108350 1.776133 0.000000 2.727896 2.765918 3.705413 4.341772 3.940099 2.920963 4.183544 5.288732 4.602371 2.783092 2.105728 3.327114 1.103335 1.777141 1.780199 0.000000 2.535343 3.812934 5.070584 6.024683 5.582283 4.205584 5.376182 7.076196 6.292341 3.720717 1.440940 3.509539 2.378792 2.706858 2.660579 3.345928 0.000000 3.471866 4.516016 5.832707 6.633265 5.991686 4.622062 6.258937 7.710975 6.552047 3.926654 2.113674 4.540991 2.642526 3.045394 2.439674 3.659122 1.107913 0.000000 3.004697 4.472261 5.628202 6.712425 6.417203 5.061600 5.767146 7.725764 7.195643 4.678930 2.144407 3.511407 2.716356 2.570198 3.095321 3.732076 1.113972 1.778562 0.000000 2.670154 3.950525 5.146380 6.104475 5.707462 4.376910 5.418017 7.131367 6.425457 3.949912 2.092432 3.705353 3.335650 3.728401 3.655778 4.181883 1.099811 1.784663 1.782886 0.000000 2.567782 3.155939 3.396476 4.618690 5.072822 4.291111 3.041414 5.289914 6.079883 4.707343 3.293999 1.441137 3.234014 2.963725 4.326782 3.020881 4.226369 5.121861 4.073147 4.719166 0.000000 3.491509 3.946606 3.856716 5.056060 5.737975 5.135784 3.246786 5.541764 6.762569 5.668350 4.375473 2.114320 4.326740 3.971670 5.408889 4.049124 5.243100 6.176519 4.998877 5.657260 1.108349 0.000000 3.056300 3.901253 4.368637 5.543049 5.822432 4.903774 4.119281 6.274386 6.771109 5.126596 3.308843 2.149507 2.963631 2.333104 3.971670 2.977253 4.016051 4.812481 3.639940 4.683728 1.112702 1.776139 0.000000 2.727860 2.766116 2.921058 3.940323 4.342107 3.705771 2.783003 4.602555 5.289097 4.183944 3.326764 2.105741 3.020640 2.976907 4.048946 2.445149 4.519025 5.286155 4.570816 5.090560 1.103337 1.780219 1.777134 0.000000 2.535368 3.812802 4.205180 5.581889 6.024473 5.070547 3.720069 6.291824 7.076024 5.376383 3.509643 1.440930 4.227011 4.017172 5.243739 4.519568 3.774356 4.868046 3.463655 3.770678 2.378766 2.660464 2.706903 3.345911 0.000000 3.004443 4.472054 5.061228 6.416881 6.712244 5.628120 4.678355 7.195245 7.725635 5.767265 3.511216 2.144433 4.073860 3.641294 4.999608 4.571556 3.463080 4.486003 2.849221 3.604849 2.716512 3.095417 2.570449 3.732233 1.113979 0.000000 3.471962 4.515986 4.621789 5.991386 6.633123 5.832731 3.926174 6.551617 7.710851 6.259157 4.540972 2.113635 5.122221 4.813198 6.176900 5.286453 4.867917 5.953273 4.486278 4.868702 2.642295 2.439320 3.045195 3.658903 1.107909 1.778555 0.000000 2.670441 3.950383 4.376342 5.706851 6.104135 5.146329 3.949050 6.424648 7.131071 5.418308 3.705988 2.092443 4.720187 4.685257 5.658298 5.091284 3.771511 4.869492 3.606523 3.447360 3.335643 3.655603 3.728521 4.181890 1.099817 1.782886 1.784669 0.000000 1.238862 2.252067 3.129412 4.220272 4.220244 3.129351 3.270691 5.141347 5.141317 3.270675 2.247701 2.247683 3.575878 4.086283 4.347083 3.872576 2.706059 3.655579 3.261081 2.313070 3.575795 4.347150 4.085913 3.872597 2.705958 3.260473 3.655779 2.313233 0.000000 C7H17BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-.5479,0,-.5817;1.0456,0,-.2779;1.8514,1.0631,-.1846;3.1706,.6804,-.0417;3.1706,-.6803,-.042;1.8515,-1.0632,-.185;1.4481,1.9954,-.2266;3.9879,1.3885,.0496;3.988,-1.3884,.0491;1.4484,-1.9955,-.2273;-1.0768,-1.3566,-.0932;-1.0766,1.3567,-.0931;-1.1412,-1.6173,1.3227;-2.0253,-1.167,1.8264;-1.1867,-2.7047,1.5318;-.249,-1.2229,1.8384;-2.2302,-1.887,-.7749;-2.3351,-2.9765,-.6035;-3.1902,-1.4245,-.4502;-2.1386,-1.7231,-1.8586;-1.1415,1.6168,1.3229;-1.1872,2.7041,1.5325;-2.0257,1.1661,1.8261;-.2495,1.2223,1.8387;-2.2297,1.8874,-.7749;-3.1899,1.4247,-.4509;-2.3348,2.9768,-.6027;-2.1376,1.7243,-1.8587;-.596,.0001,-1.8196; 1.2796184 0.7051868 0.5448911 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= 265 265 265 265 265 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -520.328373585854 -520.328373586 1 5.143850727712e+02 -2.702673532323e+03 9.197545026060e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572716672 LenY= 1572646006 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8713 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1053792201. 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= 32131 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 5.11D+01 3.12D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 5.98D+00 6.14D-01. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 9.05D-02 5.22D-02. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 6.99D-04 3.92D-03. 87 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 4.38D-06 3.14D-04. 87 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 2.02D-08 2.14D-05. 68 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 9.57D-11 1.30D-06. 17 vectors produced by pass 7 Test12= 1.06D-14 1.11D-09 XBig12= 4.04D-13 8.16D-08. 3 vectors produced by pass 8 Test12= 1.06D-14 1.11D-09 XBig12= 1.85D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 610 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.418 -0.000 117.226 4.444 0.002 93.575 131.824 -0.000 129.520 4.619 0.004 105.587 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT2701.200S 2024-09-23T18:49:52.000 -14.52598 -14.52596 -14.37286 -14.37283 -10.36611 -10.36549 -10.36509 -10.29007 -10.29004 -10.28023 -10.28022 -6.79505 -1.16348 -1.02236 -0.95483 -0.93629 -0.88539 -0.76748 -0.76347 -0.75374 -0.74038 -0.70182 -0.66325 -0.66030 -0.60065 -0.57601 -0.57390 -0.56299 -0.55317 -0.51660 -0.51568 -0.50818 -0.48854 -0.48585 -0.47766 -0.44460 -0.42916 -0.42521 -0.41605 -0.40603 -0.39247 -0.38366 -0.36949 -0.32423 -0.27136 -0.23376 0.07605 0.07769 0.11966 0.14642 0.15564 0.17366 0.17647 0.18517 0.20422 0.20498 0.21459 0.22570 0.22635 0.23921 0.24306 0.25423 0.26436 0.27817 0.27919 0.29221 0.29230 0.29300 0.30799 0.32593 0.33820 0.36658 0.37900 0.39126 0.40540 0.40936 0.43658 0.43826 0.45213 0.50257 0.51516 0.52220 0.53542 0.53585 0.54210 0.55693 0.56798 0.59888 0.61951 0.62158 0.63255 0.64131 0.66001 0.66982 0.68193 0.70687 0.71567 0.72943 0.73229 0.73962 0.74235 0.75079 0.75343 0.76122 0.77552 0.78641 0.79105 0.79279 0.79550 0.80250 0.80743 0.81431 0.82001 0.82161 0.82769 0.84350 0.85790 0.86350 0.89143 0.90107 0.91587 0.92557 0.94150 0.97823 0.99862 1.04387 1.04998 1.06958 1.07518 1.08862 1.10456 1.13594 1.15270 1.19594 1.20583 1.22927 1.26395 1.26514 1.28303 1.28809 1.32748 1.33913 1.33994 1.36607 1.37564 1.37601 1.40381 1.42728 1.45739 1.51353 1.54165 1.54963 1.55366 1.61990 1.64606 1.64907 1.65291 1.65772 1.66271 1.67271 1.67583 1.71147 1.72995 1.75611 1.77529 1.79474 1.79946 1.83619 1.83662 1.86247 1.86988 1.88050 1.90186 1.90223 1.91858 1.92882 1.93716 1.94266 1.95513 1.95576 1.96631 1.96801 1.97570 1.98232 2.00068 2.00245 2.00657 2.02879 2.04699 2.07153 2.08872 2.08968 2.10942 2.11419 2.14104 2.14691 2.19707 2.20746 2.21924 2.23883 2.30809 2.32174 2.33670 2.34089 2.34866 2.38121 2.40109 2.41870 2.42273 2.44158 2.45837 2.47882 2.49345 2.49947 2.54056 2.56636 2.56773 2.57018 2.66321 2.66358 2.71208 2.73953 2.74919 2.74928 2.77958 2.79009 2.80114 2.81376 2.82048 2.83685 2.83984 2.90039 2.91581 2.94441 2.96166 2.98302 3.00553 3.02009 3.02533 3.02780 3.13243 3.15137 3.16596 3.16841 3.17647 3.21423 3.23096 3.24714 3.30411 3.30484 3.46001 3.60396 3.71139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B C N C C N H H H H N N C H H H C H H H C H H H C H H H H -0.009861 0.206385 -0.111871 0.041670 0.041665 -0.111886 0.173631 0.064031 0.064031 0.173644 -0.404129 -0.404168 0.094172 -0.001383 0.005020 -0.000136 0.106965 -0.002472 -0.007414 0.027025 0.094196 0.005025 -0.001378 -0.000142 0.106967 -0.007415 -0.002476 0.027017 -0.166717 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 25 B C N C C N N N C C C C -0.176578 0.206385 0.061760 0.105701 0.105696 0.061758 -0.404129 -0.404168 0.097674 0.124105 0.097702 0.124093 -0.00000 2.37797552e+00 -1.06245774e-04 4.24987058e-01 1.35417984e+02 -1.77348800e-04 1.17225531e+02 4.44402381e+00 1.68633357e-03 9.35753028e+01 -2.3716 -1.2053 -0.0006 -0.0006 0.0005 10.4275 25.3745 81.2032 89.0948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3046 81.1962 89.0947 106.1608 113.7529 167.1814 187.1770 247.9107 251.8620 273.5750 279.5088 291.0665 309.8123 343.9468 352.5480 395.0679 462.8500 555.0583 635.7223 653.2143 736.5770 769.2162 777.0085 788.9872 823.7238 861.2652 881.3895 940.2721 972.1714 1040.3187 1045.0923 1063.0458 1064.4793 1088.1477 1092.3579 1115.8990 1123.2366 1125.4333 1130.9621 1155.6774 1180.2078 1183.9982 1267.0259 1278.8597 1287.6342 1288.3959 1314.8639 1322.6139 1430.3599 1436.0875 1437.0641 1453.2901 1456.1499 1460.8541 1465.8668 1469.9521 1480.3382 1485.5892 1497.3210 1506.3792 1520.5289 1522.3370 1573.5797 1648.4786 2380.4761 2925.3880 2931.4945 2935.8833 2949.5313 3002.9980 3009.1590 3013.0101 3015.4636 3090.8127 3095.6787 3132.0016 3132.7147 3304.2094 3324.0320 3635.3408 3639.9152 2.8408 3.7573 2.9841 3.1170 3.3069 1.7089 2.1635 1.3272 1.1986 3.6627 2.7611 1.3313 3.0569 1.0420 2.9682 2.7433 2.4927 3.2080 3.5624 3.5979 1.2209 1.1641 2.8030 1.2493 4.0412 3.1472 1.3451 6.1183 2.1523 1.9473 2.0498 1.3318 1.4896 1.3104 1.3522 1.4439 1.4149 1.2403 1.3366 1.7459 1.4527 1.4668 3.8808 3.2492 1.4724 4.5179 2.6558 2.7487 1.1716 1.1776 3.0996 1.0752 1.1115 1.1034 1.0757 1.1132 1.1125 1.0518 1.0586 1.0813 1.0533 5.6120 6.2498 3.9391 1.0840 1.0543 1.0529 1.0521 1.0489 1.0858 1.0894 1.0886 1.0906 1.0978 1.0971 1.0963 1.0963 1.0930 1.1123 1.0811 1.0846 0.0011 0.0146 0.0140 0.0207 0.0252 0.0281 0.0447 0.0481 0.0448 0.1615 0.1271 0.0665 0.1729 0.0726 0.2174 0.2523 0.3146 0.5823 0.8483 0.9045 0.3903 0.4058 0.9971 0.4582 1.6155 1.3755 0.6157 3.1870 1.1985 1.2417 1.3191 0.8867 0.9945 0.9142 0.9506 1.0593 1.0518 0.9256 1.0073 1.3739 1.1922 1.2115 3.6706 3.1309 1.4384 4.4186 2.7052 2.8330 1.4123 1.4308 3.7715 1.3380 1.3886 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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) 0 1-A -520.3283736 1.712E-9 7.504E-6 0.2549341 0.2683807 -520.0599929 -520.0590487 -520.1135552 5.409798,0.6984741,-6.1082721,-0.0119829,2.0314492,-0.035519 C01 [X(C7H17B1N4)] 2.2598449 -0.0057424 0.8534926 1.0479089 0.0006062 -0.1047262 -0.0003515 1.278626 -0.003334 -0.3355134 -0.0023725 0.3771952 0.2941535 0.0005081 0.1332957 0.0004601 0.2975919 -0.0009246 0.1303827 -0.0009066 0.1969735 -0.4511436 0.1198675 -0.0523953 -0.0605141 -0.4687159 -0.0536962 -0.0639302 0.0257398 -0.1913908 0.0996573 -0.2140642 0.0523359 -0.0654029 0.0940527 -0.0057512 0.0641471 -0.0635602 -0.0840952 0.1018294 0.2144394 0.050658 0.0658975 0.0923832 0.0039322 0.0641215 0.0616451 -0.0846361 -0.4515081 -0.1203664 -0.0509815 0.0599735 -0.4679855 0.0563367 -0.0645576 -0.0230467 -0.1916616 0.3646613 -0.0135206 -0.0101228 -0.0378293 0.3213275 -0.0103199 -0.0011535 -0.0103361 0.2419092 0.0666058 -0.0147551 -0.0301994 -0.0225209 0.0833898 -0.0062701 -0.0329174 -0.0058437 0.1660298 0.0668997 0.0146512 -0.0302641 0.0223953 0.083193 0.0071745 -0.0330523 0.0067717 0.1659219 0.3648688 0.0130306 -0.0102041 0.0374037 0.3210755 0.0097499 -0.0014587 0.0097224 0.2417662 -0.9660474 -0.2144412 -0.0340938 -0.1743587 -0.9858949 0.0105928 0.0468157 0.0945951 -0.7679745 -0.9628985 0.2138138 -0.0359612 0.1745434 -0.9899552 -0.0083155 0.0446146 -0.0930355 -0.7670856 0.3036407 -0.0695108 -0.1274943 -0.057422 0.3202484 -0.0955256 -0.2244913 -0.1531678 0.5245658 -0.1962655 0.0658072 0.1548051 0.1081944 -0.0148533 -0.0442308 0.0533444 0.0146287 -0.0782092 0.0335721 -0.0139745 0.0462068 -0.0491795 -0.2600035 0.120795 0.0262089 0.0389021 -0.0099089 -0.0681977 -0.0563502 -0.1191282 -0.056775 0.0275637 -0.0714441 -0.0872406 -0.0483807 -0.0649101 0.5553112 0.122202 0.179198 0.0852248 0.4130957 0.1406946 0.2583587 0.2052031 0.2856353 -0.0155582 -0.0447311 -0.0478665 -0.1009696 -0.2765662 -0.0297078 0.0032225 0.0606118 0.0392827 -0.2895854 0.0173276 -0.0741672 0.1186008 -0.0358238 -0.0289716 0.0345481 -0.0482673 -0.0069011 0.0334117 -0.002225 0.0569684 0.0093613 0.0750905 0.0495438 0.0082459 -0.0092853 -0.1359835 0.304772 0.0685776 -0.1273213 0.0557255 0.3211972 0.0981425 -0.2237503 0.1565377 0.5223659 0.0340476 0.0120166 0.0451553 0.0470653 -0.2617154 -0.1191051 0.0255347 -0.0370701 -0.0085958 -0.1976891 -0.0630947 0.155615 -0.1063105 -0.0132794 0.0424311 0.0540491 -0.0156069 -0.0783587 -0.0672435 0.05615 -0.1190079 0.0568128 0.0275065 0.0716837 -0.0872849 0.0483613 -0.0659444 0.5535401 -0.121822 0.179158 -0.084294 0.411913 -0.1431384 0.2574497 -0.2082543 0.2886401 -0.2906643 -0.015892 -0.0739416 -0.1163115 -0.0341433 0.0297096 0.0356978 0.0481908 -0.0075386 -0.0143752 0.0422786 -0.0479647 0.0988551 -0.277873 0.0325645 0.0019625 -0.0581835 0.0394832 0.0332842 0.0030078 0.0566019 -0.0089416 0.0748157 -0.0516263 0.0084506 0.0076015 -0.1356885 -0.2869877 0.0004635 -0.0141579 0.0006678 -0.156261 -0.0009895 0.038196 -0.0011939 -0.4108862 132.4124385|-0.0134683|117.2250405|11.6819748|-0.1323996|96.5813386 -0.000004644 0.000007263 -0.000009075 -0.000007913 -0.000009436 -0.000000082 0.000007633 0.000006837 -0.000003484 -0.000004262 -0.000004282 0.000000258 0.000001878 0.000005087 0.000000758 0.000003245 -0.000000429 0.000002388 -0.000005158 0.000000433 -0.000000561 -0.000000645 0.000000886 -0.000000321 -0.000001079 -0.000001738 -0.000002227 -0.000005205 -0.000000928 -0.000001636 0.000021010 -0.000013399 0.000021705 0.000023781 0.000010927 0.000038923 -0.000004953 0.000003090 -0.000006249 -0.000001752 0.000001322 0.000000322 0.000001216 -0.000005425 -0.000000190 0.000001782 0.000000074 -0.000001132 -0.000004900 0.000006707 -0.000003937 -0.000000205 -0.000001466 0.000002721 -0.000003673 0.000000812 -0.000001518 -0.000001179 -0.000002591 -0.000003007 -0.000012270 -0.000006228 -0.000004041 0.000003798 0.000003688 0.000000709 0.000001264 0.000001302 -0.000002573 0.000002567 0.000001745 -0.000002242 -0.000012433 -0.000005966 -0.000013850 0.000000271 -0.000000559 0.000000767 0.000000905 0.000002094 -0.000000777 -0.000001921 0.000001792 -0.000000538 0.000002842 -0.000001612 -0.000011112 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.5995,-.0025,-.7151;-.0886,-.0062,-.1245;.6907,1.0548,.1105;1.9598,.6684,.4942;1.9544,-.6923,.4997;.6823,-1.0715,.119;.3058,1.9881,-.0086;2.7494,1.3744,.7307;2.7384,-1.4025,.7419;.29,-2.0027,.0074;-2.2145,-1.355,-.3261;-2.2032,1.3582,-.3373;-2.5382,-1.6086,1.0551;-3.4978,-1.153,1.3864;-2.6258,-2.6949,1.2569;-1.7541,-1.2146,1.7239;-3.2256,-1.8849,-1.2054;-3.3646,-2.9733,-1.0515;-4.227,-1.4178,-1.0639;-2.9363,-1.7266,-2.2546;-2.5254,1.6254,1.0417;-2.6043,2.7139,1.2348;-3.4886,1.1801,1.3763;-1.7446,1.2305,1.7139;-3.2098,1.8893,-1.2211;-4.2149,1.4313,-1.0766;-3.3401,2.9799,-1.0756;-2.9214,1.7207,-2.269;-1.42,-.0083,-1.9408; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C7H17BN4)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-1.5995,-.0025,-.7151;-.0886,-.0062,-.1245;.6907,1.0548,.1105;1.9598,.6684,.4942;1.9544,-.6923,.4997;.6823,-1.0715,.119;.3058,1.9881,-.0086;2.7494,1.3744,.7307;2.7384,-1.4025,.7419;.29,-2.0027,.0074;-2.2145,-1.355,-.3261;-2.2032,1.3582,-.3373;-2.5382,-1.6086,1.0551;-3.4978,-1.153,1.3864;-2.6258,-2.6949,1.2569;-1.7541,-1.2146,1.7239;-3.2256,-1.8849,-1.2054;-3.3646,-2.9733,-1.0515;-4.227,-1.4178,-1.0639;-2.9363,-1.7266,-2.2546;-2.5254,1.6254,1.0417;-2.6043,2.7139,1.2348;-3.4886,1.1801,1.3763;-1.7446,1.2305,1.7139;-3.2098,1.8893,-1.2211;-4.2149,1.4313,-1.0766;-3.3401,2.9799,-1.0756;-2.9214,1.7207,-2.269;-1.42,-.0083,-1.9408; chk=85_H.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 12 14 12 12 14 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 687 A 610 A 610 901 687 46 46 748.2284057886 29 29 29 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 -0.0228224286 0.000000 1.622249 0.000000 2.654178 1.337269 0.000000 3.818576 2.243667 1.380963 0.000000 3.818600 2.243667 2.190969 1.360724 0.000000 2.654241 1.337283 2.126296 2.190976 1.380962 0.000000 2.844627 2.036279 1.016632 2.174903 3.187581 3.085342 0.000000 4.785367 3.269863 2.173743 1.085248 2.226294 3.260325 2.625802 0.000000 4.785415 3.269869 3.260316 2.226286 1.085248 2.173747 4.239944 2.776905 0.000000 2.844808 2.036332 3.085354 3.187568 2.174860 1.016623 3.990904 4.239927 2.625747 0.000000 1.535800 2.525690 3.799707 4.710837 4.301229 2.944414 4.198691 5.762534 5.066912 2.608235 0.000000 1.535833 2.525615 2.944094 4.300963 4.710728 3.799739 2.607681 5.066563 5.762462 4.198913 2.713294 0.000000 2.567881 3.155860 4.290890 5.072651 4.618637 3.396525 4.707026 6.079674 5.289908 3.041661 1.441126 3.294382 0.000000 3.056619 3.901298 4.903634 5.822285 5.543005 4.368741 5.126369 6.770901 6.274351 4.119560 2.149495 3.309541 1.112694 0.000000 3.491505 3.946410 5.135483 5.737708 5.055877 3.856606 5.667984 6.762277 5.541627 3.246831 2.114316 4.375812 1.108350 1.776133 0.000000 2.727896 2.765918 3.705413 4.341772 3.940099 2.920963 4.183544 5.288732 4.602371 2.783092 2.105728 3.327114 1.103335 1.777141 1.780199 0.000000 2.535343 3.812934 5.070584 6.024683 5.582283 4.205584 5.376182 7.076196 6.292341 3.720717 1.440940 3.509539 2.378792 2.706858 2.660579 3.345928 0.000000 3.471866 4.516016 5.832707 6.633265 5.991686 4.622062 6.258937 7.710975 6.552047 3.926654 2.113674 4.540991 2.642526 3.045394 2.439674 3.659122 1.107913 0.000000 3.004697 4.472261 5.628202 6.712425 6.417203 5.061600 5.767146 7.725764 7.195643 4.678930 2.144407 3.511407 2.716356 2.570198 3.095321 3.732076 1.113972 1.778562 0.000000 2.670154 3.950525 5.146380 6.104475 5.707462 4.376910 5.418017 7.131367 6.425457 3.949912 2.092432 3.705353 3.335650 3.728401 3.655778 4.181883 1.099811 1.784663 1.782886 0.000000 2.567782 3.155939 3.396476 4.618690 5.072822 4.291111 3.041414 5.289914 6.079883 4.707343 3.293999 1.441137 3.234014 2.963725 4.326782 3.020881 4.226369 5.121861 4.073147 4.719166 0.000000 3.491509 3.946606 3.856716 5.056060 5.737975 5.135784 3.246786 5.541764 6.762569 5.668350 4.375473 2.114320 4.326740 3.971670 5.408889 4.049124 5.243100 6.176519 4.998877 5.657260 1.108349 0.000000 3.056300 3.901253 4.368637 5.543049 5.822432 4.903774 4.119281 6.274386 6.771109 5.126596 3.308843 2.149507 2.963631 2.333104 3.971670 2.977253 4.016051 4.812481 3.639940 4.683728 1.112702 1.776139 0.000000 2.727860 2.766116 2.921058 3.940323 4.342107 3.705771 2.783003 4.602555 5.289097 4.183944 3.326764 2.105741 3.020640 2.976907 4.048946 2.445149 4.519025 5.286155 4.570816 5.090560 1.103337 1.780219 1.777134 0.000000 2.535368 3.812802 4.205180 5.581889 6.024473 5.070547 3.720069 6.291824 7.076024 5.376383 3.509643 1.440930 4.227011 4.017172 5.243739 4.519568 3.774356 4.868046 3.463655 3.770678 2.378766 2.660464 2.706903 3.345911 0.000000 3.004443 4.472054 5.061228 6.416881 6.712244 5.628120 4.678355 7.195245 7.725635 5.767265 3.511216 2.144433 4.073860 3.641294 4.999608 4.571556 3.463080 4.486003 2.849221 3.604849 2.716512 3.095417 2.570449 3.732233 1.113979 0.000000 3.471962 4.515986 4.621789 5.991386 6.633123 5.832731 3.926174 6.551617 7.710851 6.259157 4.540972 2.113635 5.122221 4.813198 6.176900 5.286453 4.867917 5.953273 4.486278 4.868702 2.642295 2.439320 3.045195 3.658903 1.107909 1.778555 0.000000 2.670441 3.950383 4.376342 5.706851 6.104135 5.146329 3.949050 6.424648 7.131071 5.418308 3.705988 2.092443 4.720187 4.685257 5.658298 5.091284 3.771511 4.869492 3.606523 3.447360 3.335643 3.655603 3.728521 4.181890 1.099817 1.782886 1.784669 0.000000 1.238862 2.252067 3.129412 4.220272 4.220244 3.129351 3.270691 5.141347 5.141317 3.270675 2.247701 2.247683 3.575878 4.086283 4.347083 3.872576 2.706059 3.655579 3.261081 2.313070 3.575795 4.347150 4.085913 3.872597 2.705958 3.260473 3.655779 2.313233 0.000000 C7H17BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.91269999999997 AuxInfo=1/0/N:13,17,21,25,4,5,2,1,3,6,11,12/E:(1,2,3,4)(5,6)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.4/rA:29nB4C3NC3C3NHHHHNNCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s1;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s21;s12;s25;s25;s25;s1;/rC:-.5479,0,-.5817;1.0456,0,-.2779;1.8514,1.0631,-.1846;3.1706,.6804,-.0417;3.1706,-.6803,-.042;1.8515,-1.0632,-.185;1.4481,1.9954,-.2266;3.9879,1.3885,.0496;3.988,-1.3884,.0491;1.4484,-1.9955,-.2273;-1.0768,-1.3566,-.0932;-1.0766,1.3567,-.0931;-1.1412,-1.6173,1.3227;-2.0253,-1.167,1.8264;-1.1867,-2.7047,1.5318;-.249,-1.2229,1.8384;-2.2302,-1.887,-.7749;-2.3351,-2.9765,-.6035;-3.1902,-1.4245,-.4502;-2.1386,-1.7231,-1.8586;-1.1415,1.6168,1.3229;-1.1872,2.7041,1.5325;-2.0257,1.1661,1.8261;-.2495,1.2223,1.8387;-2.2297,1.8874,-.7749;-3.1899,1.4247,-.4509;-2.3348,2.9768,-.6027;-2.1376,1.7243,-1.8587;-.596,.0001,-1.8196; 1.2796184 0.7051868 0.5448911 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= 684 683 683 684 684 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -520.619025091918 -520.753195914538 -0.134170822620 -520.892437923958 -0.139242009420 -520.892669562709 -0.000231638751 -520.892712252676 -0.000042689967 -520.892716337283 -0.000004084607 -520.892716702982 -0.000000365699 -520.892716738396 -0.000000035414 -520.892716743962 -0.000000005566 -520.892716744954 -0.000000000992 -520.892716745021 -0.000000000066 -520.892716745030 -0.000000000009 -520.892716745 12 5.179208777601e+02 -2.707202644931e+03 9.201834670660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571905120 LenY= 1571432464 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. PT4861.600S 2024-09-23T18:56:47.000 -14.51452 -14.51450 -14.36870 -14.36869 -10.35529 -10.35384 -10.35309 -10.27668 -10.27668 -10.26732 -10.26731 -6.78727 -1.16974 -1.03172 -0.96711 -0.94866 -0.89182 -0.77258 -0.77036 -0.76274 -0.74330 -0.70909 -0.67002 -0.66774 -0.59875 -0.58023 -0.57410 -0.56295 -0.55159 -0.51995 -0.51837 -0.51089 -0.49084 -0.48879 -0.48099 -0.44741 -0.42950 -0.42661 -0.41832 -0.40792 -0.39568 -0.38743 -0.37195 -0.32784 -0.27784 -0.23937 0.06812 0.07064 0.09499 0.12052 0.12303 0.14287 0.14681 0.14820 0.15654 0.17444 0.17979 0.18779 0.18787 0.19091 0.20692 0.21292 0.22185 0.22202 0.22694 0.23351 0.24212 0.24466 0.26459 0.26470 0.26933 0.27805 0.28162 0.28389 0.28991 0.30897 0.31466 0.32433 0.33238 0.33404 0.33807 0.34786 0.35828 0.36627 0.38398 0.39701 0.40129 0.40535 0.41822 0.42451 0.42503 0.44233 0.44258 0.45169 0.45642 0.46156 0.46664 0.47733 0.48624 0.49754 0.50071 0.51202 0.51290 0.51673 0.52330 0.52722 0.53073 0.53597 0.53701 0.54088 0.55038 0.55284 0.55874 0.56494 0.56580 0.57026 0.57486 0.58870 0.59409 0.60170 0.60207 0.60506 0.61108 0.62051 0.63913 0.65427 0.66332 0.67283 0.67676 0.67959 0.69608 0.69942 0.72390 0.73214 0.74032 0.74036 0.75392 0.75679 0.77159 0.78691 0.79109 0.81325 0.81766 0.83310 0.84008 0.85112 0.85247 0.86264 0.89135 0.89272 0.90868 0.91695 0.94192 0.94996 0.95729 0.96415 0.97272 0.97491 0.99118 1.00040 1.01248 1.02739 1.03194 1.04610 1.04939 1.05194 1.05548 1.06544 1.07491 1.08139 1.08557 1.09982 1.11567 1.11881 1.13263 1.13308 1.13344 1.15174 1.15878 1.16498 1.17398 1.19154 1.19494 1.22010 1.23377 1.23929 1.24920 1.25420 1.26005 1.27915 1.28083 1.28608 1.28730 1.30787 1.31493 1.32544 1.33053 1.34011 1.34754 1.35430 1.36624 1.36860 1.37205 1.37454 1.39579 1.39605 1.40268 1.41721 1.42532 1.42689 1.43372 1.43445 1.45998 1.46130 1.48017 1.49712 1.51010 1.51427 1.52073 1.53087 1.54563 1.56533 1.56931 1.57743 1.58172 1.58186 1.59676 1.60237 1.61221 1.61330 1.62928 1.63094 1.64808 1.65589 1.66340 1.67137 1.67430 1.70169 1.72584 1.72854 1.73181 1.74099 1.75595 1.76828 1.78991 1.80156 1.81013 1.81419 1.84162 1.84217 1.84782 1.85911 1.87486 1.89636 1.90769 1.90965 1.91821 1.91938 1.93152 1.96973 1.98987 2.00393 2.01624 2.03564 2.09192 2.09799 2.10219 2.10664 2.14599 2.15122 2.16380 2.19766 2.21001 2.22121 2.24578 2.27252 2.28096 2.28467 2.31467 2.32706 2.33498 2.33838 2.35015 2.37660 2.39463 2.40198 2.42861 2.44344 2.46259 2.47798 2.49274 2.51350 2.52756 2.59125 2.60384 2.60801 2.61697 2.61999 2.64233 2.65442 2.66308 2.68667 2.69588 2.69754 2.73493 2.74378 2.75039 2.76142 2.76252 2.79154 2.80960 2.81771 2.83512 2.83867 2.84718 2.85193 2.88044 2.88227 2.90645 2.90955 2.91933 2.93119 2.93567 2.93883 2.94698 2.96987 2.98954 2.99176 2.99489 3.02073 3.02161 3.02590 3.03013 3.03916 3.04568 3.05634 3.07820 3.08141 3.08941 3.09596 3.09833 3.10218 3.11032 3.12135 3.12944 3.13970 3.14080 3.16070 3.16723 3.17546 3.18312 3.19297 3.20171 3.20894 3.21815 3.22083 3.22889 3.23176 3.23864 3.27090 3.28208 3.29210 3.30210 3.30270 3.31356 3.33560 3.33564 3.36667 3.37026 3.38978 3.39549 3.41434 3.42877 3.44206 3.44633 3.46373 3.46669 3.47388 3.47395 3.49442 3.50378 3.50709 3.53328 3.54081 3.54345 3.54878 3.55952 3.56170 3.57561 3.58275 3.58301 3.59383 3.60732 3.61878 3.63445 3.64047 3.64587 3.64827 3.65375 3.66905 3.67965 3.68975 3.70868 3.71730 3.73458 3.73931 3.74227 3.75286 3.76967 3.78500 3.78917 3.78975 3.80050 3.80801 3.82788 3.83590 3.84751 3.86040 3.87848 3.88021 3.88441 3.89396 3.90196 3.91764 3.91792 3.93908 3.93983 3.96285 3.97224 3.97410 3.98875 3.99063 4.00988 4.01783 4.03394 4.04069 4.04557 4.06029 4.06932 4.09994 4.10592 4.10940 4.12325 4.13670 4.16035 4.17498 4.18488 4.18860 4.20318 4.20611 4.22657 4.23347 4.25694 4.26293 4.26918 4.27796 4.28875 4.28951 4.29260 4.30582 4.31201 4.32068 4.33549 4.33607 4.34022 4.34884 4.35696 4.36967 4.37315 4.37377 4.39258 4.40163 4.40596 4.41426 4.42105 4.42312 4.44376 4.46729 4.47737 4.48581 4.50941 4.50992 4.51760 4.54173 4.56008 4.57448 4.57833 4.63387 4.64464 4.68076 4.69017 4.71912 4.72356 4.75298 4.75603 4.76433 4.77066 4.78278 4.79475 4.79579 4.80650 4.81375 4.82370 4.83901 4.84594 4.87750 4.88233 4.89450 4.91453 4.92024 4.93650 4.97949 5.00474 5.00778 5.03522 5.04514 5.05294 5.05811 5.07783 5.09782 5.11221 5.11997 5.12274 5.12669 5.14505 5.15409 5.16969 5.17973 5.18372 5.18506 5.18979 5.20285 5.20502 5.25678 5.27334 5.29585 5.29815 5.31376 5.32279 5.33247 5.34003 5.34865 5.35873 5.35986 5.39209 5.41375 5.42137 5.42211 5.44140 5.46756 5.46963 5.48555 5.49771 5.51265 5.53242 5.53284 5.55736 5.56546 5.56950 5.57580 5.59770 5.61825 5.63549 5.64509 5.64715 5.66421 5.66784 5.68017 5.70552 5.71931 5.72919 5.74327 5.75848 5.76131 5.76614 5.77516 5.78970 5.81125 5.81733 5.82337 5.83695 5.89526 5.89856 5.93046 5.93317 5.96177 6.01667 6.02353 6.07351 6.11110 6.16272 6.22726 6.28091 6.35416 6.53970 6.74030 6.90870 7.05018 16.05749 23.01828 23.53283 23.63379 23.72653 23.73602 23.75987 23.77925 32.88970 33.04923 33.07347 33.12724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B C N C C N H H H H N N C H H H C H H H C H H H C H H H H 0.037390 0.126219 -0.096055 -0.072624 -0.072617 -0.096071 0.176983 0.157324 0.157324 0.176978 -0.310218 -0.310253 -0.194068 0.076850 0.086831 0.065193 -0.168613 0.071014 0.065283 0.083074 -0.194051 0.086831 0.076846 0.065192 -0.168597 0.065281 0.071005 0.083068 -0.045520 -0.00000 6.0276 -0.0003 1.0037 6.1106 -64.4875 -71.1252 -80.7909 -0.0013 -0.2304 0.0021 7.6470 1.0093 -8.6564 -0.0013 -0.2304 0.0021 70.5304 -0.0017 2.5510 30.3333 -0.0014 1.3949 -0.0328 0.0008 0.0602 0.0051 -1648.8490 -929.5855 -415.0770 -0.0078 6.2299 -0.0103 0.0208 3.4491 0.0004 -418.3902 -395.0445 -235.8214 0.0181 -3.5654 -0.0026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON03 GRUFOR 2024-09-23T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-520.8927167 RMSD=4.941e-09 Dipole=2.2589196,-0.005871,0.8227031 Quadrupole=5.34015,0.7503247,-6.0904747,-0.0115082,2.0233684,-0.0355094 PG=C01 [X(C7H17B1N4)] 0 -1.5995426666 -0.0025229842 -0.715055675 0 -0.0886196263 -0.0062439691 -0.1244717127 0 0.6907226184 1.0547510846 0.1104840584 0 1.9598109484 0.668448313 0.4942087985 0 1.9543931613 -0.692254321 0.4996535586 0 0.6822688278 -1.0715107035 0.118969446 0 0.3057767744 1.9881145637 -0.0086385051 0 2.7494315162 1.3743593033 0.7307491307 0 2.738378147 -1.4025012436 0.7418946927 0 0.2899562169 -2.0027261372 0.0073821091 0 -2.2144718504 -1.3550236807 -0.3261014984 0 -2.2032486242 1.3582236311 -0.3373130544 0 -2.5382264599 -1.6085765887 1.0551078248 0 -3.4977953286 -1.1529718157 1.3863776212 0 -2.6257758614 -2.6948765825 1.2569193837 0 -1.7540849628 -1.2146017203 1.7238783617 0 -3.2255908001 -1.8849452084 -1.2053787749 0 -3.3645541129 -2.9732811711 -1.0514794488 0 -4.2269637861 -1.4178463022 -1.0639437109 0 -2.9363460565 -1.7266164177 -2.254594805 0 -2.5253647845 1.6253838146 1.0417240702 0 -2.6043184471 2.7139245825 1.2348091409 0 -3.4886333551 1.1800926611 1.3762902345 0 -1.7445909109 1.2305085175 1.7138977394 0 -3.2097685549 1.8893449155 -1.2211161123 0 -4.214893331 1.4313207142 -1.0765935274 0 -3.3401466843 2.9798930854 -1.0756233845 0 -2.9213632696 1.7206810384 -2.2689582594 0 -1.4200269169 -0.0082973489 -1.9408290917