Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 47 48 273 (5D, 7F) def2SVP 93 93 C1[X(C8H21BN3)] C1[X(C8H21BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.9167 0 2 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-2.969,1.4533,.5586;-3.7308,.1297,.6767;-1.7368,-.2358,-.4689;-3.5726,2.2589,.1133;-2.5962,1.8116,1.535;-4.6614,.1241,.082;-3.9941,-.1246,1.7148;-1.8562,1.0912,-.3047;-2.7803,-.8285,.129;-.8649,2.0669,-.6788;-.1823,1.6177,-1.4085;-1.3542,2.9438,-1.13;-.2823,2.3992,.1976;-3.1017,-2.2329,.1145;-4.029,-2.414,-.4548;-2.2781,-2.7782,-.3579;-3.2443,-2.6029,1.1423;-.5102,-.9313,-1.2302;-.4258,-.3971,-2.3367;-.6611,-2.1416,-1.3291;4.3691,-.1674,.5737;3.0468,-.4153,1.1662;3.0246,-1.3974,1.5905;2.8574,.3082,1.9313;4.6292,-1.1615,-.4775;5.5909,-.9798,-.9101;4.6089,-2.1433,-.0527;3.8773,-1.0849,-1.2348;4.3996,1.1817,-.0093;4.21,1.9053,.7558;5.3621,1.3623,-.4403;3.6489,1.2595,-.7678;2.2959,-.3374,.4079; /NFS_R1/Quicomp/gaussian/g16/g16 Output=imidazolidine_a_TMA.log chk=imidazolidine_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 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 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 2 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 22 22 22 25 25 25 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 33 22 25 29 23 24 33 26 27 28 30 31 32 1.5317 1.1007 1.1048 1.4542 1.1045 1.1007 1.4566 1.3424 1.3408 1.6024 1.4404 1.4408 1.0955 1.101 1.1036 1.1031 1.0949 1.1016 1.2316 1.2237 3.303 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 25 21 21 21 23 23 24 21 21 21 26 26 27 21 21 21 30 30 31 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 33 20 33 33 25 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 22 113.0132 112.325 102.1898 107.7724 111.2042 110.3144 112.4522 113.0434 102.4122 107.7606 110.1209 111.0223 108.2484 123.7271 128.0084 112.7601 120.8056 125.2111 112.63 119.9682 126.8663 108.9109 109.8824 111.1682 109.2989 108.8721 108.6802 110.652 108.7897 110.2972 109.1455 108.5133 109.4227 106.9195 111.9168 109.6744 111.3942 108.0214 108.8269 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 159.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 19 20 25 25 25 29 29 29 22 22 22 29 29 29 22 22 22 25 25 25 21 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 33 33 33 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 33 19 20 33 11 12 13 11 12 13 15 16 17 15 16 17 22 22 22 23 24 33 23 24 33 26 27 28 26 27 28 30 31 32 30 31 32 18 18 18 13.9723 -108.3349 132.1413 136.1751 13.868 -105.6558 -105.6174 132.0754 12.5516 -11.8353 -179.8346 -132.6866 59.3141 107.7927 -60.2066 -10.5692 177.2584 109.2394 -62.933 -131.4969 56.3307 5.7419 173.1163 -172.9031 -5.5288 3.6168 175.1363 -177.8135 -6.294 -53.4048 -175.639 63.479 128.2284 5.9943 -114.8877 -174.1714 -54.4756 65.8739 19.4008 139.0965 -100.5539 58.5714 178.4693 -61.5079 -112.3885 7.5094 127.5322 75.7421 -168.0685 -46.9902 59.9999 179.9999 -60.0001 179.9999 -60.0001 59.9999 179.8889 -60.1111 59.8889 59.8889 179.8889 -60.1111 59.9856 179.9856 -60.0144 179.9857 -60.0144 59.9856 147.5488 27.5488 -92.4512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 285 A 273 A 447 285 693.8582219898 33 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 89 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00192 0.00261 0.00396 0.00449 0.00577 0.00640 0.00755 0.00845 0.00911 0.01017 0.01345 0.01647 0.01780 0.02223 0.02460 0.03128 0.03840 0.04526 0.04683 0.05680 0.05904 0.06084 0.06954 0.07044 0.07182 0.07374 0.07388 0.07455 0.07512 0.07714 0.07752 0.07975 0.08116 0.08228 0.08396 0.09405 0.10590 0.11786 0.14665 0.15703 0.15943 0.15978 0.16004 0.16028 0.16077 0.16174 0.16207 0.16232 0.16384 0.16866 0.17477 0.18039 0.18406 0.18847 0.21829 0.22193 0.22733 0.23074 0.23252 0.23632 0.28331 0.31024 0.32064 0.33197 0.33324 0.33471 0.33514 0.33547 0.33600 0.33631 0.33900 0.34320 0.34577 0.34690 0.35396 0.36513 0.36974 0.37088 0.37185 0.37227 0.37239 0.37325 0.37523 0.37809 0.38914 0.39348 0.41641 0.43138 0.45594 0.49967 0.53206 0.60757 -3.42894332e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.87936 2.07975 2.09392 2.73894 2.09530 2.08057 2.73905 2.59653 2.60520 2.86612 2.71657 2.71755 2.07178 2.07880 2.09039 2.09131 2.07185 2.07904 2.28488 2.28443 8.54119 2.72418 2.72364 2.72263 2.08001 2.08101 2.11145 2.08061 2.08023 2.10862 2.07928 2.08098 2.11238 1.97493 1.94242 1.77539 1.88760 1.94661 1.93633 1.94465 1.97283 1.77632 1.88736 1.93749 1.94473 1.86586 2.20998 2.20725 1.93996 2.09187 2.16990 1.93460 2.08513 2.16155 1.91853 1.90740 1.95963 1.89389 1.89078 1.89234 1.96027 1.91900 1.90556 1.89082 1.89435 1.89253 2.09473 2.09516 0.92555 2.09329 1.60433 2.17140 1.96662 1.96417 1.96430 1.92482 1.92684 1.97064 1.88055 1.87486 1.88302 1.92419 1.92451 1.97344 1.88092 1.87854 1.87913 1.91884 1.92649 1.97081 1.89412 1.87651 1.87469 1.11683 0.48582 -1.64378 2.55181 2.61561 0.48601 -1.60158 -1.60445 2.54913 0.46154 -0.39564 -3.13258 -2.50582 1.04044 1.67184 -1.06509 -0.40949 -3.09940 1.66162 -1.02829 -2.51683 1.07645 0.15452 2.86986 -2.97251 -0.25718 0.17752 2.84387 -2.97860 -0.31225 0.03963 -3.10703 1.21364 -3.08465 0.05188 -1.91064 -2.89736 -0.82063 1.27977 0.70498 2.78171 -1.40108 1.27046 -2.90587 -0.83163 -1.35772 0.74914 2.82337 2.22821 -1.83908 0.41098 0.98451 3.06072 -1.11304 -3.05487 -0.97866 1.13077 -3.05803 -0.98322 1.12145 0.98141 3.05623 -1.12228 0.92737 3.01639 -1.16819 -3.11080 -1.02178 1.07682 -2.20657 1.95067 -0.07238 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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-0.00012 -0.00017 -0.00014 -0.00016 -0.00014 -0.00011 -0.00012 0.00021 -0.00025 0.00023 -0.00023 0.00023 -0.00022 0.00001 0.00038 0.00002 0.00039 -0.00000 0.00037 -0.00020 0.00026 -0.00013 0.00034 0.00012 -0.00028 0.00004 -0.00036 -0.00011 0.00006 -0.00014 -0.00001 0.00015 -0.00004 0.00030 0.00031 0.00029 -0.00021 -0.00021 -0.00023 -0.00065 -0.00064 -0.00063 -0.00023 -0.00022 -0.00021 0.00003 0.00001 0.00016 -0.00015 -0.00011 -0.00010 -0.00019 -0.00014 -0.00013 -0.00010 -0.00009 -0.00008 -0.00006 -0.00006 -0.00004 -0.00019 -0.00015 -0.00015 -0.00022 -0.00018 -0.00017 0.00017 0.00022 0.00017 2.87938 2.07976 2.09394 2.73889 2.09530 2.08057 2.73903 2.59648 2.60525 2.86611 2.71656 2.71754 2.07178 2.07880 2.09039 2.09132 2.07184 2.07905 2.28488 2.28443 8.54016 2.72419 2.72363 2.72262 2.08001 2.08099 2.11142 2.08061 2.08022 2.10862 2.07928 2.08098 2.11238 1.97491 1.94244 1.77539 1.88758 1.94662 1.93635 1.94465 1.97282 1.77635 1.88734 1.93750 1.94473 1.86585 2.20997 2.20726 1.94002 2.09191 2.16998 1.93458 2.08503 2.16149 1.91854 1.90738 1.95963 1.89389 1.89079 1.89233 1.96026 1.91900 1.90557 1.89084 1.89433 1.89254 2.09468 2.09525 0.92535 2.09325 1.60440 2.17164 1.96662 1.96415 1.96429 1.92480 1.92684 1.97062 1.88059 1.87484 1.88304 1.92419 1.92452 1.97344 1.88091 1.87852 1.87914 1.91883 1.92651 1.97079 1.89415 1.87648 1.87469 1.11730 0.48569 -1.64388 2.55169 2.61544 0.48587 -1.60174 -1.60459 2.54902 0.46141 -0.39544 -3.13283 -2.50559 1.04021 1.67208 -1.06531 -0.40948 -3.09901 1.66164 -1.02790 -2.51683 1.07682 0.15432 2.87013 -2.97264 -0.25683 0.17764 2.84358 -2.97856 -0.31262 0.03952 -3.10697 1.21350 -3.08466 0.05204 -1.91068 -2.89706 -0.82032 1.28006 0.70477 2.78150 -1.40130 1.26981 -2.90651 -0.83226 -1.35795 0.74891 2.82316 2.22824 -1.83907 0.41115 0.98436 3.06061 -1.11313 -3.05505 -0.97880 1.13064 -3.05813 -0.98332 1.12138 0.98136 3.05617 -1.12232 0.92718 3.01623 -1.16834 -3.11102 -1.02196 1.07665 -2.20640 1.95089 -0.07221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001690 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.714463e-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 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 22 22 22 25 25 25 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 33 22 25 29 23 24 33 26 27 28 30 31 32 1.5237 1.1006 1.1081 1.4494 1.1088 1.101 1.4494 1.374 1.3786 1.5167 1.4375 1.4381 1.0963 1.1001 1.1062 1.1067 1.0964 1.1002 1.2091 1.2089 4.5198 1.4416 1.4413 1.4408 1.1007 1.1012 1.1173 1.101 1.1008 1.1158 1.1003 1.1012 1.1178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 25 21 21 21 23 23 24 21 21 21 26 26 27 21 21 21 30 30 31 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 33 20 33 33 25 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 22 113.1554 111.2927 101.7221 108.1516 111.5323 110.9436 111.4204 113.0346 101.7756 108.1379 111.0102 111.4247 106.9056 126.6224 126.4661 111.1514 119.8552 124.3262 110.8445 119.4693 123.8477 109.9236 109.2857 112.2787 108.5119 108.3338 108.423 112.3151 109.9506 109.1807 108.3359 108.5384 108.4338 120.019 120.0438 53.0302 119.9366 91.9212 124.4119 112.6788 112.5385 112.5464 110.2842 110.3997 112.9095 107.7475 107.4215 107.8894 110.248 110.2661 113.0698 107.7686 107.6323 107.666 109.9415 110.3798 112.9188 108.525 107.5158 107.4116 63.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 19 20 25 25 25 29 29 29 22 22 22 29 29 29 22 22 22 25 25 25 21 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 33 33 33 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 33 19 20 33 11 12 13 11 12 13 15 16 17 15 16 17 22 22 22 23 24 33 23 24 33 26 27 28 26 27 28 30 31 32 30 31 32 18 18 27.8357 -94.1819 146.208 149.8637 27.8461 -91.764 -91.9282 146.0542 26.4442 -22.6687 -179.4833 -143.5727 59.6127 95.7896 -61.0251 -23.4618 -177.5823 95.2036 -58.9169 -144.2035 61.676 8.8536 164.4309 -170.3124 -14.7351 10.171 162.9416 -170.6613 -17.8907 2.2706 -178.0195 69.5363 -176.7371 2.9727 -109.4715 -166.0064 -47.0187 73.3252 40.3924 159.3802 -80.276 72.792 -166.494 -47.6491 -77.7916 42.9223 161.7672 127.667 -105.3713 23.5477 56.4081 175.3663 -63.7722 -175.0311 -56.0729 64.7886 -175.2124 -56.3345 64.2546 56.2309 175.1088 -64.302 53.1342 172.8262 -66.9324 -178.2359 -58.5439 61.6975 -126.4271 111.7651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0192539620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-2.969,1.4533,.5586;-3.7308,.1297,.6767;-1.7368,-.2358,-.4689;-3.5726,2.2589,.1133;-2.5962,1.8116,1.535;-4.6614,.1241,.082;-3.9942,-.1246,1.7148;-1.8562,1.0912,-.3047;-2.7803,-.8285,.129;-.8649,2.0669,-.6788;-.1823,1.6177,-1.4085;-1.3542,2.9438,-1.13;-.2823,2.3992,.1976;-3.1017,-2.2329,.1145;-4.029,-2.414,-.4548;-2.2781,-2.7782,-.3579;-3.2443,-2.6029,1.1423;-.5102,-.9313,-1.2301;-.4258,-.3971,-2.3367;-.6611,-2.1416,-1.3291;4.3691,-.1674,.5737;3.0468,-.4154,1.1662;3.0246,-1.3973,1.5905;2.8574,.3082,1.9313;4.6292,-1.1615,-.4775;5.5909,-.9798,-.9101;4.6089,-2.1433,-.0527;3.8772,-1.0849,-1.2348;4.3996,1.1817,-.0093;4.21,1.9053,.7558;5.3621,1.3623,-.4403;3.6489,1.2595,-.7678;2.2959,-.3374,.4079; 0.000000 1.531719 0.000000 2.329674 2.328573 0.000000 1.100672 2.208130 3.151617 0.000000 1.104844 2.202844 2.990975 1.781723 0.000000 2.204124 1.104456 2.997786 2.396637 3.037081 0.000000 2.208518 1.100695 3.142680 2.902340 2.394898 1.781294 0.000000 1.454231 2.324138 1.342420 2.117579 2.109755 2.992302 3.182320 0.000000 2.329546 1.456550 1.340817 3.187435 2.996764 2.109065 2.117384 2.174198 0.000000 2.516917 3.715279 2.471136 2.827687 2.821916 4.332067 4.508196 1.440366 3.564329 0.000000 3.415035 4.376566 2.595158 3.771095 3.811642 4.951298 5.226934 2.073091 3.885579 1.095542 0.000000 2.771374 4.102626 3.270083 2.633635 3.150644 4.511914 4.947451 2.089355 4.224826 1.100965 1.791534 0.000000 2.871164 4.155984 3.082674 3.294376 2.736419 4.936222 4.738062 2.107275 4.082000 1.103599 1.788935 1.791191 0.000000 3.715235 2.508760 2.488285 4.516394 4.316365 2.826552 2.793224 3.574371 1.440766 4.911231 5.066495 5.603618 5.423254 0.000000 4.136001 2.799947 3.162126 4.729341 4.885438 2.670193 3.154239 4.126680 2.100912 5.489969 5.653452 6.026303 6.134335 1.103139 0.000000 4.384462 3.411330 2.601780 5.222117 4.974994 3.781228 3.779203 3.892692 2.071452 5.057172 4.982014 5.847357 5.576482 1.094928 1.791106 0.000000 4.107263 2.814399 3.235977 4.980345 4.479072 3.251049 2.651795 4.203175 2.095365 5.548365 5.804808 6.285041 5.889520 1.101630 1.789483 1.792950 0.000000 3.864185 3.890297 1.602414 4.621727 4.418228 4.479801 4.632629 2.599726 2.647936 3.068986 2.576167 3.967214 3.630744 3.196571 3.896402 2.701399 3.987224 0.000000 4.274887 4.503465 2.287626 4.791546 4.957677 4.905333 5.405679 2.896529 3.436495 3.002101 2.231664 3.671486 3.776558 4.066748 4.537886 3.607802 4.991213 1.231587 0.000000 4.670499 4.313400 2.351409 5.470074 5.251225 4.809096 4.943929 3.595638 2.888178 4.263312 3.790540 5.136319 4.805534 2.836996 3.490198 1.990742 3.604583 1.223734 2.028272 0.000000 7.514963 8.105971 6.194591 8.316761 7.304474 9.048579 8.440809 6.411717 7.193673 5.827074 5.275441 6.733366 5.325737 7.764601 8.754040 7.201988 8.013597 5.257800 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AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.1208,-.4805,-1.6307;-1.4127,.9978,-1.4043;-1.6387,-.1406,.6148;-1.6406,-.8948,-2.5079;-.0348,-.6617,-1.7555;-2.4098,1.2788,-1.7993;-.6628,1.6602,-1.8637;-1.6059,-1.0686,-.398;-1.3827,1.087,.0421;-1.5048,-2.488,-.194;-2.1296,-2.7888,.6552;-1.8626,-3.0107,-1.0934;-.4658,-2.8098,.0073;-1.6699,2.3437,.6794;-2.7441,2.6049,.6285;-1.3742,2.3043,1.7344;-1.0926,3.1396,.1858;-1.8879,-.4149,2.0855;-2.0433,-1.5502,2.4712;-1.9262,.5007,2.8739;2.7699,.1666,.434;1.9574,-1.0075,.633;2.4518,-1.6997,1.3315;.9837,-.7314,1.0669;4.0965,-.1483,-.0331;4.7076,.7658,-.0897;4.592,-.841,.6644;4.1033,-.6225,-1.0432;2.1173,1.1577,-.383;1.1234,1.3883,.0288;2.7099,2.0856,-.4069;1.9744,.8248,-1.4405;1.7646,-1.5686,-.3138; 1.1069982 0.5436764 0.4812910 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= 283 283 283 283 283 MxSgAt= 33 MxSgA2= 33. 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= 285 285 285 285 285 MxSgAt= 33 MxSgA2= 33. 1 0.7534 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 C C C H H H H N N C H H H C H H H B H H N C H H C H H H C H H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 -0.00360 -0.00373 0.00032 0.00159 0.00184 0.00131 0.00190 0.02287 0.02827 0.00369 0.00046 -0.00005 0.00070 0.00035 0.00082 0.00006 0.00027 0.20333 -0.00909 -0.00252 0.00134 0.00562 -0.00004 0.00001 -0.00021 0.00005 0.00001 0.00016 -0.00021 0.00001 0.00003 0.00011 0.00053 -4.04887 -4.19347 0.36249 7.08941 8.21414 5.87317 8.49549 7.38932 9.13567 4.14831 2.06909 -0.22108 3.12231 0.38929 3.67512 0.27865 1.21142 291.64792 -40.63844 -11.24190 0.43159 6.32066 -0.16720 0.03449 -0.23096 0.22464 0.02478 0.73059 -0.23420 0.04375 0.15044 0.51203 2.37967 -1.44474 -1.49634 0.12935 2.52968 2.93101 2.09569 3.03140 2.63669 3.25984 1.48022 0.73830 -0.07889 1.11412 0.13891 1.31137 0.09943 0.43226 104.06723 -14.50081 -4.01139 0.15400 2.25537 -0.05966 0.01231 -0.08241 0.08016 0.00884 0.26069 -0.08357 0.01561 0.05368 0.18271 0.84913 -1.35056 -1.39879 0.12091 2.36477 2.73994 1.95908 2.83379 2.46481 3.04733 1.38373 0.69018 -0.07375 1.04149 0.12985 1.22589 0.09295 0.40408 97.28328 -13.55553 -3.74990 0.14396 2.10834 -0.05577 0.01150 -0.07704 0.07493 0.00826 0.24370 -0.07812 0.01459 0.05018 0.17080 0.79377 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 0.001135 0.003561 -0.062721 0.001232 -0.000689 0.003828 0.001149 0.000633 -0.059662 -0.001987 -0.005019 -0.001975 -0.002073 0.002087 0.002189 -0.000642 -0.000061 0.160232 -0.004802 -0.007984 0.008580 0.006823 0.001199 0.000635 0.002227 0.001379 0.001629 0.003677 0.001486 0.000825 0.001005 0.002108 0.008008 0.000672 -0.001635 -0.058372 0.000780 -0.000049 -0.001610 -0.001615 -0.082787 -0.090295 0.006541 0.011895 0.004953 0.005273 0.000707 0.000208 0.004130 0.000734 -0.133944 -0.021610 0.029352 -0.006265 -0.007505 -0.001156 -0.001392 -0.001481 -0.000755 -0.000640 -0.001971 -0.000545 -0.000110 -0.000376 -0.000579 -0.006963 -0.001806 -0.001925 0.121093 -0.002012 0.000738 -0.002218 0.000465 0.082154 0.149956 -0.004554 -0.006875 -0.002978 -0.003200 -0.002794 -0.002397 -0.003488 -0.000673 -0.026287 0.026412 -0.021368 -0.002315 0.000682 -0.000043 0.000758 -0.000746 -0.000624 -0.000989 -0.001706 -0.000941 -0.000715 -0.000629 -0.001530 -0.001045 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 0.003378 0.001949 -0.010028 0.003049 0.001673 0.001624 0.000749 0.037201 0.010803 0.003557 0.001166 0.000750 -0.001057 -0.003609 -0.003620 -0.005402 -0.002299 -0.086732 -0.006592 -0.003723 -0.000242 -0.000086 0.000788 -0.000622 0.000164 0.000118 0.000845 0.000532 -0.000866 -0.001000 -0.000677 -0.001918 -0.001781 0.003510 0.003907 -0.032476 0.001152 0.002335 0.001361 0.003053 -0.128490 -0.075908 0.004336 0.001773 0.000396 -0.000385 0.003764 0.000733 0.002615 0.002396 -0.198905 -0.006909 -0.012838 -0.007814 -0.011201 -0.002779 -0.002303 -0.000754 0.000158 -0.000410 0.000431 -0.000676 -0.000586 -0.000036 -0.000118 -0.009348 0.002352 0.001433 0.032276 0.001144 0.002667 0.000181 0.000725 -0.038526 -0.032194 0.001082 -0.004267 -0.001320 0.003002 -0.002905 0.000067 -0.002686 -0.002294 0.054780 -0.017050 0.007966 0.000116 0.000068 -0.001147 0.001441 0.000338 0.000048 -0.000078 0.000083 -0.000147 0.000370 -0.000044 -0.000054 0.000909 -0.5384 -0.0335 0.842 -0.5056 0.8123 -0.2909 0.6742 0.5823 0.4543 -0.0041 -0.0023 0.0064 -0.556 -0.305 0.861 -0.198 -0.109 0.307 -0.185 -0.102 0.287 1 C 13 -0.4067 -0.2018 0.891 -0.348 0.936 0.0532 0.8447 0.2884 0.4509 -0.004 -0.0023 0.0063 -0.541 -0.306 0.847 -0.193 -0.109 0.302 -0.181 -0.102 0.283 2 C 13 0.8458 0.5308 0.0538 -0.5057 0.8296 -0.2366 -0.1702 0.1729 0.9701 -0.0711 -0.0615 0.1325 -9.538 -8.248 17.786 -3.403 -2.943 6.347 -3.182 -2.751 5.933 3 C 13 -0.0808 -0.2661 0.9606 -0.7001 0.7011 0.1354 0.7095 0.6616 0.2429 -0.0024 -0.002 0.0045 -1.294 -1.091 2.385 -0.462 -0.389 0.851 -0.432 -0.364 0.796 4 H 1 -0.5471 -0.4132 0.7279 -0.6879 0.7174 -0.1098 0.4769 0.5608 0.6768 -0.0025 -0.0021 0.0046 -1.351 -1.1 2.451 -0.482 -0.392 0.874 -0.451 -0.367 0.817 5 H 1 -0.2681 0.2827 0.921 -0.1795 0.9246 -0.3361 0.9465 0.2554 0.1971 -0.0026 -0.002 0.0045 -1.365 -1.062 2.427 -0.487 -0.379 0.866 -0.455 -0.354 0.81 6 H 1 -0.6532 -0.086 0.7523 -0.192 0.9799 -0.0547 0.7324 0.1802 0.6566 -0.0023 -0.0018 0.0041 -1.21 -0.961 2.172 -0.432 -0.343 0.775 -0.404 -0.321 0.724 7 H 1 -0.6523 0.6901 -0.3134 0.4837 0.6974 0.5288 -0.5835 -0.1933 0.7888 -0.1005 -0.0862 0.1866 -3.874 -3.324 7.199 -1.382 -1.186 2.569 -1.292 -1.109 2.401 8 N 14 -0.0707 0.9916 0.1086 0.9494 0.0335 0.3123 -0.306 -0.1252 0.9438 -0.0946 -0.0843 0.1788 -3.648 -3.249 6.898 -1.302 -1.159 2.461 -1.217 -1.084 2.301 9 N 14 -0.6245 0.0956 0.7751 0.674 -0.4355 0.5967 0.3947 0.8951 0.2075 -0.0079 -4.0E-4 0.0084 -1.062 -0.06 1.122 -0.379 -0.021 0.4 -0.354 -0.02 0.374 10 C 13 -0.4632 0.2036 0.8626 0.8852 0.0589 0.4614 0.0432 0.9773 -0.2075 -0.0088 -0.004 0.0129 -4.714 -2.144 6.857 -1.682 -0.765 2.447 -1.572 -0.715 2.287 11 H 1 -0.3523 0.1772 0.919 0.9312 -0.0322 0.3632 0.0939 0.9836 -0.1537 -0.0034 -0.0018 0.0052 -1.806 -0.985 2.791 -0.644 -0.352 0.996 -0.602 -0.329 0.931 12 H 1 0.0236 -0.3009 0.9534 0.991 0.1328 0.0174 -0.1318 0.9444 0.3013 -0.0042 -0.0022 0.0064 -2.218 -1.185 3.403 -0.791 -0.423 1.214 -0.74 -0.395 1.135 13 H 1 -0.3608 0.2304 0.9038 0.6142 0.7879 0.0444 0.7018 -0.5711 0.4257 -0.005 -0.0023 0.0073 -0.676 -0.305 0.981 -0.241 -0.109 0.35 -0.225 -0.102 0.327 14 C 13 -0.4896 -0.5671 0.6624 0.3565 0.5631 0.7456 0.7958 -0.6011 0.0735 -0.003 -0.002 0.005 -1.599 -1.065 2.664 -0.57 -0.38 0.95 -0.533 -0.355 0.888 15 H 1 -0.6191 -0.1373 0.7732 0.5738 0.5932 0.5648 -0.5362 0.7933 -0.2885 -0.0051 -0.0037 0.0088 -2.724 -1.949 4.673 -0.972 -0.695 1.667 -0.909 -0.65 1.559 16 H 1 -0.5787 0.1441 0.8027 0.5838 0.7604 0.2844 -0.5694 0.6332 -0.5242 -0.0028 -0.0019 0.0047 -1.5 -1.008 2.508 -0.535 -0.36 0.895 -0.5 -0.336 0.837 17 H 1 0.2204 0.9727 -0.0719 0.5245 -0.0561 0.8496 0.8224 -0.225 -0.5225 -0.1576 -0.1527 0.3103 -26.991 -26.143 53.135 -9.631 -9.329 18.96 -9.003 -8.721 17.724 18 B 11 0.3207 0.8949 0.3104 0.9388 -0.3439 0.0215 -0.126 -0.2845 0.9504 -0.0299 -0.0025 0.0324 -15.946 -1.358 17.304 -5.69 -0.485 6.174 -5.319 -0.453 5.772 19 H 1 0.4984 -0.0851 0.8627 0.8536 0.222 -0.4712 -0.1514 0.9713 0.1834 -0.0296 -0.0019 0.0314 -15.777 -0.996 16.773 -5.63 -0.355 5.985 -5.263 -0.332 5.595 20 H 1 0.4623 0.0754 0.8835 -0.0223 0.9971 -0.0734 0.8865 -0.0142 -0.4626 -0.0064 -0.0063 0.0127 -0.247 -0.242 0.488 -0.088 -0.086 0.174 -0.082 -0.081 0.163 21 N 14 0.6065 -0.0047 0.7951 0.0067 1.0 8.0E-4 0.7951 -0.0048 -0.6065 -0.0079 -0.0075 0.0154 -1.055 -1.007 2.062 -0.376 -0.359 0.736 -0.352 -0.336 0.688 22 C 13 0.5086 0.3796 0.7728 -0.4364 0.8874 -0.1487 0.7422 0.2616 -0.617 -0.0024 -0.0014 0.0038 -1.299 -0.721 2.02 -0.464 -0.257 0.721 -0.433 -0.241 0.674 23 H 1 -0.3064 0.748 -0.5887 0.7015 0.5955 0.3914 -0.6434 0.2931 0.7072 -0.0023 -0.0012 0.0034 -1.212 -0.629 1.841 -0.432 -0.224 0.657 -0.404 -0.21 0.614 24 H 1 -0.1207 0.8956 -0.4282 0.1973 0.4444 0.8738 0.9729 0.021 -0.2304 -0.0017 -7.0E-4 0.0024 -0.223 -0.1 0.323 -0.08 -0.036 0.115 -0.075 -0.033 0.108 25 C 13 -0.0326 0.9615 -0.2727 -0.0913 0.2689 0.9588 0.9953 0.0562 0.079 -8.0E-4 -6.0E-4 0.0014 -0.412 -0.334 0.746 -0.147 -0.119 0.266 -0.138 -0.111 0.249 26 H 1 0.2321 -0.2899 0.9285 -0.2467 0.9058 0.3445 0.9409 0.3091 -0.1387 -0.0011 -9.0E-4 0.002 -0.569 -0.48 1.05 -0.203 -0.171 0.375 -0.19 -0.16 0.35 27 H 1 -0.081 0.986 -0.1455 -0.0921 0.1379 0.9862 0.9925 0.0932 0.0796 -0.002 -0.0017 0.0038 -1.082 -0.926 2.007 -0.386 -0.33 0.716 -0.361 -0.309 0.67 28 H 1 0.3464 0.5219 0.7795 0.1382 0.7935 -0.5926 0.9278 -0.313 -0.2028 -0.0013 -6.0E-4 0.0019 -0.18 -0.079 0.258 -0.064 -0.028 0.092 -0.06 -0.026 0.086 29 C 13 0.2425 -0.14 0.96 0.5338 0.8455 -0.0116 0.8101 -0.5153 -0.2798 -9.0E-4 -7.0E-4 0.0017 -0.489 -0.398 0.888 -0.175 -0.142 0.317 -0.163 -0.133 0.296 30 H 1 0.2983 0.7163 0.6308 -0.232 -0.5867 0.7759 0.9259 -0.3778 -0.0088 -7.0E-4 -6.0E-4 0.0013 -0.371 -0.312 0.684 -0.133 -0.112 0.244 -0.124 -0.104 0.228 31 H 1 0.3694 0.687 0.6258 -0.2769 -0.5615 0.7798 0.8871 -0.4613 -0.0172 -0.0017 -0.0014 0.0031 -0.885 -0.773 1.658 -0.316 -0.276 0.592 -0.295 -0.258 0.553 32 H 1 -2.02034750e+00 -1.00632746e+00 -8.64214020e-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 30 31 32 33 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 5 1 1 7 6 1 1 6 1 1 1 6 1 1 1 1 0.001984775 -0.000600783 -0.001715502 0.001931199 -0.001766622 -0.001321266 0.032554830 -0.011860187 -0.009056759 -0.000491419 0.000301325 0.000142770 -0.000163007 0.000190906 0.000685688 -0.000596449 0.000358436 -0.000041592 -0.000317198 0.000232942 0.000559326 -0.003842501 0.013923230 -0.000768477 -0.008962226 -0.006320258 0.009303202 -0.002166482 -0.001331697 0.001470400 0.000352423 0.000488981 -0.000061301 0.000451129 0.000219045 -0.000292959 0.000650062 0.000595012 0.000410219 0.000659003 0.003094366 -0.000157141 -0.000303384 -0.000581533 -0.000273262 -0.000595600 -0.000575878 0.000219428 0.000022625 -0.000585357 0.000085496 -0.044512301 0.000293312 -0.011511546 0.014260874 0.003290048 0.006707816 0.010183406 0.000628049 0.005856837 -0.003731497 0.001323645 -0.004372344 0.037620887 0.006320305 -0.012580945 -0.001969936 -0.018823718 0.009035874 -0.004703153 0.013441215 0.016020466 -0.003739238 0.025914390 0.030588436 0.019157133 0.002046288 -0.009037721 0.000268663 -0.019814795 0.006964119 -0.017837826 -0.002653715 -0.023342643 0.002561522 -0.036738031 0.018943274 -0.003074352 0.015541070 0.014233146 0.018714188 0.005290901 -0.008529738 -0.019007427 0.007874777 -0.021765617 -0.025358719 0.000284331 -0.016397682 0.044512301 0.012148639 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7533 0.7528 0.7526 0.7525 0.7526 0.7527 0.7526 0.7526 0.7526 0.7526 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7524 0.7524 0.7525 0.7525 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7525 0.7524 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7525 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7525 0.7525 0.7525 0.7525 0.7525 0.7524 0.7525 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 open 1 1 1 -506.034344052158 -506.034346097584 -0.000002045427 -506.034346224376 -0.000000126792 -506.034346228771 -0.000000004396 -506.034346230294 -0.000000001523 -506.034346230417 -0.000000000123 -506.034346230438 -0.000000000021 -506.034346230442 -0.000000000004 -506.034346230 8 0.7524 5.000133571932e+02 -2.691522714183e+03 9.246304239037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694064 LenY= 1572612398 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7524 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H N N C H H H C H H H B H H N C H H C H H H C H H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 -0.00676 -0.00556 0.00317 0.00169 0.00388 0.00327 0.00138 0.05280 0.04583 -0.00454 0.00103 0.00021 0.00216 -0.00280 0.00172 0.00096 0.00004 0.04534 -0.00626 -0.00627 -0.00002 0.00831 -0.00009 -0.00016 0.00017 0.00006 0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -7.59503 -6.25116 3.56572 7.55879 17.33242 14.60874 6.15704 17.06110 14.80854 -5.10060 4.59422 0.92113 9.63543 -3.14460 7.67057 4.28857 0.17970 65.02916 -28.00004 -28.00877 -0.00668 9.34198 -0.39378 -0.73287 0.19606 0.27016 0.07010 0.00394 0.02494 -0.18367 -0.11306 -0.02922 -0.21613 -2.71010 -2.23057 1.27234 2.69716 6.18464 5.21276 2.19699 6.08782 5.28406 -1.82002 1.63933 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-6.645 -6.107 12.753 3 C 13 0.8133 0.5819 -5.0E-4 -0.5809 0.8119 -0.0578 -0.0332 0.0473 0.9983 -0.0035 -0.0029 0.0064 -1.866 -1.555 3.421 -0.666 -0.555 1.221 -0.622 -0.519 1.141 4 H 1 0.6754 0.5969 0.4331 -0.4621 0.8002 -0.3822 -0.5747 0.058 0.8163 -0.0035 -0.0026 0.0061 -1.863 -1.389 3.251 -0.665 -0.495 1.16 -0.621 -0.463 1.085 5 H 1 0.815 0.5792 0.0139 -0.5112 0.7076 0.4878 0.2727 -0.4047 0.8728 -0.0034 -0.0025 0.0059 -1.82 -1.347 3.167 -0.649 -0.481 1.13 -0.607 -0.449 1.056 6 H 1 0.7639 0.442 0.4703 -0.5757 0.7959 0.1872 -0.2916 -0.4138 0.8624 -0.0034 -0.0028 0.0061 -1.794 -1.483 3.277 -0.64 -0.529 1.169 -0.598 -0.495 1.093 7 H 1 0.0974 0.9439 -0.3155 -0.2186 0.3296 0.9185 0.971 -0.0205 0.2384 -0.1733 -0.1625 0.3359 -6.685 -6.269 12.954 -2.385 -2.237 4.622 -2.23 -2.091 4.321 8 N 14 -0.0815 0.7426 0.6647 -0.0674 -0.6695 0.7397 0.9944 0.0155 0.1046 -0.1505 -0.1399 0.2904 -5.804 -5.396 11.2 -2.071 -1.926 3.997 -1.936 -1.8 3.736 9 N 14 0.999 0.0275 -0.0346 0.0401 -0.2344 0.9713 -0.0186 0.9718 0.2352 -0.0069 -0.0023 0.0092 -0.927 -0.306 1.232 -0.331 -0.109 0.44 -0.309 -0.102 0.411 10 C 13 0.9848 -0.1374 0.1067 -0.1235 -0.1201 0.9851 0.1225 0.9832 0.1352 -0.0049 -0.0039 0.0088 -2.634 -2.055 4.689 -0.94 -0.733 1.673 -0.879 -0.685 1.564 11 H 1 0.5022 -0.4047 0.7642 0.8635 0.188 -0.4679 0.0457 0.8949 0.4439 -0.0035 -0.0033 0.0068 -1.867 -1.743 3.61 -0.666 -0.622 1.288 -0.623 -0.581 1.204 12 H 1 0.9121 0.4091 -0.0283 0.1402 -0.2464 0.959 -0.3853 0.8786 0.2821 -0.0043 -0.0027 0.007 -2.32 -1.437 3.757 -0.828 -0.513 1.341 -0.774 -0.479 1.253 13 H 1 0.9384 -0.0626 0.3398 -0.3443 -0.0884 0.9347 0.0284 0.9941 0.1045 -0.0066 -0.0024 0.009 -0.891 -0.321 1.212 -0.318 -0.115 0.432 -0.297 -0.107 0.404 14 C 13 0.7984 0.3228 0.5082 -0.5068 -0.0952 0.8568 -0.325 0.9417 -0.0876 -0.0044 -0.0026 0.007 -2.332 -1.41 3.742 -0.832 -0.503 1.335 -0.778 -0.47 1.248 15 H 1 0.9565 -0.1566 0.2462 -0.2762 -0.2133 0.9371 0.0942 0.9644 0.2473 -0.0048 -0.0039 0.0087 -2.566 -2.066 4.632 -0.915 -0.737 1.653 -0.856 -0.689 1.545 16 H 1 -0.6835 0.1341 0.7175 0.7211 -0.0285 0.6922 0.1132 0.9906 -0.0772 -0.0033 -0.0031 0.0064 -1.755 -1.677 3.433 -0.626 -0.598 1.225 -0.586 -0.559 1.145 17 H 1 0.0702 0.9791 0.1908 -0.1583 -0.178 0.9712 0.9849 -0.0984 0.1425 -0.134 -0.1193 0.2532 -22.938 -20.422 43.36 -8.185 -7.287 15.472 -7.651 -6.812 14.463 18 B 11 -0.094 0.4682 0.8786 0.9797 -0.1137 0.1653 0.1773 0.8763 -0.448 -0.0248 -0.0011 0.0259 -13.224 -0.583 13.807 -4.719 -0.208 4.927 -4.411 -0.195 4.606 19 H 1 0.1543 0.7517 -0.6412 0.9877 -0.1012 0.1191 -0.0246 0.6517 0.7581 -0.0249 -0.0011 0.026 -13.272 -0.579 13.851 -4.736 -0.207 4.942 -4.427 -0.193 4.62 20 H 1 0.1339 0.171 0.9761 -0.2141 0.9667 -0.14 0.9676 0.1903 -0.1661 -0.0016 -0.0014 0.003 -0.062 -0.054 0.116 -0.022 -0.019 0.041 -0.021 -0.018 0.039 21 N 14 0.2193 0.9741 -0.0558 0.2941 -0.0115 0.9557 0.9303 -0.226 -0.289 -0.007 -0.0062 0.0132 -0.938 -0.829 1.766 -0.335 -0.296 0.63 -0.313 -0.276 0.589 22 C 13 0.3098 0.8248 0.473 -0.2447 -0.4116 0.8779 0.9188 -0.3877 0.0743 -0.0021 -0.0014 0.0035 -1.115 -0.75 1.865 -0.398 -0.268 0.665 -0.372 -0.25 0.622 23 H 1 0.197 0.978 0.069 0.2059 -0.1101 0.9724 0.9585 -0.1773 -0.223 -0.0081 -0.0064 0.0145 -4.308 -3.426 7.734 -1.537 -1.222 2.76 -1.437 -1.143 2.58 24 H 1 0.0636 0.85 0.5229 0.2042 -0.5239 0.8269 0.9769 0.0542 -0.2069 -8.0E-4 -8.0E-4 0.0016 -0.109 -0.101 0.21 -0.039 -0.036 0.075 -0.036 -0.034 0.07 25 C 13 0.1312 0.2458 0.9604 -0.2079 0.954 -0.2158 0.9693 0.1714 -0.1762 -5.0E-4 -5.0E-4 0.001 -0.27 -0.264 0.534 -0.096 -0.094 0.19 -0.09 -0.088 0.178 26 H 1 0.1075 0.8968 0.4292 0.0161 -0.4332 0.9012 0.9941 -0.09 -0.061 -6.0E-4 -6.0E-4 0.0012 -0.324 -0.304 0.628 -0.116 -0.109 0.224 -0.108 -0.101 0.209 27 H 1 0.0725 0.9968 0.0348 0.3516 -0.0582 0.9343 0.9333 -0.0555 -0.3547 -6.0E-4 -6.0E-4 0.0012 -0.337 -0.314 0.651 -0.12 -0.112 0.232 -0.113 -0.105 0.217 28 H 1 -0.4597 0.7666 -0.4484 0.2649 0.6003 0.7547 0.8477 0.2281 -0.479 -0.002 -0.0014 0.0034 -0.273 -0.185 0.458 -0.097 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1.18602 1.20547 1.21118 1.23000 1.25280 1.26280 1.27567 1.28240 1.31933 1.33194 1.34311 1.39835 1.41003 1.45444 1.49686 1.55049 1.56012 1.57015 1.57796 1.58980 1.59873 1.60475 1.61062 1.62235 1.62528 1.63287 1.64089 1.66004 1.67291 1.73975 1.74416 1.74447 1.75416 1.77875 1.78611 1.83291 1.83746 1.84494 1.85920 1.86279 1.86816 1.87880 1.88492 1.89043 1.89855 1.89945 1.90806 1.91283 1.92281 1.93191 1.93859 1.94303 1.95390 1.96268 1.96923 1.97319 1.98597 1.99470 2.01895 2.02899 2.04364 2.06603 2.07913 2.08885 2.09620 2.10443 2.10647 2.12759 2.13621 2.20382 2.20796 2.21808 2.26958 2.27807 2.29386 2.30181 2.31557 2.33111 2.34471 2.37525 2.38705 2.39022 2.41398 2.46567 2.47308 2.49524 2.50913 2.51315 2.52290 2.53628 2.54420 2.55422 2.56460 2.65807 2.68714 2.70511 2.71335 2.71948 2.73721 2.74038 2.76356 2.77493 2.79941 2.80942 2.82287 2.83342 2.85484 2.92472 2.94652 2.95375 2.96551 2.97266 2.98186 2.98947 3.01144 3.02188 3.03955 3.07784 3.08660 3.10886 3.12899 3.19892 3.23345 3.24018 3.24611 3.26743 3.27324 3.42173 3.44985 2-A. 1.51340558e-01 2.05065839e-01 -1.70082251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3847 0.5212 -4.3231 4.3713 -80.9022 -71.4509 -84.8025 -2.3742 5.9539 1.0043 -1.8503 7.6010 -5.7506 -2.3742 5.9539 1.0043 30.2174 5.0119 -41.8055 -3.9285 3.6084 -21.5743 9.9649 4.0127 -5.5867 -8.5482 -2224.9885 -894.9254 -699.4149 -17.9117 65.1774 6.9515 14.1196 85.1612 22.0223 -504.9070 -520.9423 -262.2156 -3.5007 15.8038 -12.6130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -506.0343462 0.752446 0. 0.750005 4.775E-9 7.601E-6 0.0164972,-1.1540331,1.1375358,-2.1347168,-4.4586925,-4.8550842 C01 [X(C8H21B1N3)] 0.0242 1.3972291 1.0024562 -0.000012930 -0.000006237 -0.000019503 -0.000002953 -0.000008308 -0.000007956 -0.000001040 0.000010248 -0.000020337 -0.000000938 0.000000138 0.000000774 0.000011035 0.000004434 0.000001345 -0.000001160 0.000003754 0.000004379 0.000000402 0.000001155 0.000000200 0.000005228 -0.000020153 0.000006169 0.000015485 0.000006447 0.000029318 -0.000007111 -0.000000576 0.000007418 0.000000323 0.000000736 -0.000000275 -0.000000741 -0.000001438 -0.000000101 0.000002208 -0.000001418 -0.000001276 -0.000001584 0.000004228 -0.000013914 -0.000002199 0.000000153 0.000005084 -0.000000943 0.000002529 0.000002477 0.000000957 0.000001506 0.000002259 0.000006267 0.000004431 0.000011327 -0.000001605 -0.000001452 0.000000414 -0.000003241 -0.000005993 -0.000006940 0.000007009 0.000004419 0.000006695 -0.000028467 -0.000000135 -0.000007040 0.000005542 0.000002644 -0.000001193 0.000012418 0.000002771 0.000004394 -0.000015009 -0.000008673 -0.000003752 0.000001431 0.000003074 0.000002286 0.000002349 0.000000002 -0.000000877 0.000002329 0.000008291 0.000000497 -0.000002802 -0.000006398 -0.000006659 0.000000693 0.000005455 -0.000006059 0.000003170 0.000000680 0.000003309 0.000000923 0.000005419 0.000003439 0.000004955 -0.000011730 0.000004097 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.0057,1.7032,.0788;-1.5817,.8288,1.1857;-1.4732,-.4094,-.7837;-1.4716,2.6989,.0272;.0871,1.8394,.2012;-2.633,1.1,1.4103;-1.0058,.8845,2.1224;-1.3006,.916,-1.1019;-1.5009,-.4911,.5922;-.9024,1.3934,-2.3981;-1.4111,.8181,-3.1806;-1.1889,2.4506,-2.4998;.1889,1.3099,-2.5587;-2.0074,-1.6251,1.3172;-3.1134,-1.6441,1.3482;-1.6593,-2.5538,.8499;-1.629,-1.5922,2.3498;-1.5901,-1.566,-1.7579;-1.4919,-1.3679,-2.9467;-1.7763,-2.6874,-1.3466;2.7661,-.6311,.458;2.2208,-.2147,-.8098;2.879,-.5345,-1.6319;1.2332,-.674,-.9724;4.105,-.1433,.6742;4.5133,-.5533,1.6109;4.7643,-.4622,-.1476;4.1597,.9692,.74;1.8865,-.3377,1.5607;.8874,-.7552,1.3652;2.2755,-.7819,2.4902;1.7637,.7588,1.7398;2.1011,.8934,-.8889; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.01 93 C1[X(C8H21BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.0057,1.7032,.0788;-1.5817,.8288,1.1857;-1.4732,-.4094,-.7837;-1.4716,2.6989,.0272;.0871,1.8394,.2012;-2.633,1.1,1.4103;-1.0058,.8845,2.1224;-1.3006,.916,-1.1019;-1.5009,-.4911,.5922;-.9024,1.3934,-2.3981;-1.4111,.8181,-3.1806;-1.1889,2.4506,-2.4998;.1889,1.3099,-2.5587;-2.0074,-1.6251,1.3172;-3.1134,-1.6441,1.3482;-1.6593,-2.5538,.8499;-1.629,-1.5922,2.3498;-1.5901,-1.566,-1.7579;-1.4919,-1.3679,-2.9466;-1.7763,-2.6874,-1.3466;2.7661,-.6311,.458;2.2208,-.2147,-.8098;2.879,-.5345,-1.6319;1.2332,-.674,-.9724;4.105,-.1433,.6742;4.5133,-.5533,1.6109;4.7643,-.4622,-.1476;4.1597,.9692,.74;1.8865,-.3377,1.5607;.8874,-.7552,1.3652;2.2755,-.7819,2.4902;1.7637,.7588,1.7398;2.1011,.8934,-.8889; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 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 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 2 0 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 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 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 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/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_a_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 8 9 10 10 10 14 14 14 18 18 18 21 21 21 22 22 22 25 25 25 29 29 29 2 4 5 8 6 7 9 8 9 18 10 14 11 12 13 15 16 17 19 20 33 22 25 29 23 24 33 26 27 28 30 31 32 1.5237 1.1006 1.1081 1.4494 1.1088 1.101 1.4494 1.374 1.3786 1.5167 1.4375 1.4381 1.0963 1.1001 1.1062 1.1067 1.0964 1.1002 1.2091 1.2089 4.5198 1.4416 1.4413 1.4408 1.1007 1.1012 1.1173 1.101 1.1008 1.1158 1.1003 1.1012 1.1178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 6 6 7 8 8 9 1 1 3 2 2 3 8 8 8 11 11 12 9 9 9 15 15 16 3 3 3 19 19 20 22 22 25 21 21 21 23 23 24 21 21 21 26 26 27 21 21 21 30 30 31 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 4 5 8 5 8 8 6 7 9 7 9 9 9 18 18 3 10 10 3 14 14 11 12 13 12 13 13 15 16 17 16 17 17 19 20 33 20 33 33 25 29 29 23 24 33 24 33 33 26 27 28 27 28 28 30 31 32 31 32 32 22 113.1554 111.2927 101.7221 108.1516 111.5323 110.9436 111.4204 113.0346 101.7756 108.1379 111.0102 111.4247 106.9056 126.6224 126.4661 111.1514 119.8552 124.3262 110.8445 119.4693 123.8477 109.9236 109.2857 112.2787 108.5119 108.3338 108.423 112.3151 109.9506 109.1807 108.3359 108.5384 108.4338 120.019 120.0438 53.0302 119.9366 91.9212 124.4119 112.6788 112.5385 112.5464 110.2842 110.3997 112.9095 107.7475 107.4215 107.8894 110.248 110.2661 113.0698 107.7686 107.6323 107.666 109.9415 110.3798 112.9188 108.525 107.5158 107.4116 63.9896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 6 6 7 7 9 9 18 18 8 8 18 18 8 8 8 9 9 9 1 1 1 3 3 3 2 2 2 3 3 3 3 19 20 25 25 25 29 29 29 22 22 22 29 29 29 22 22 22 25 25 25 21 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 33 33 33 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 7 9 6 7 9 6 7 9 3 10 3 10 3 10 3 14 3 14 3 14 1 10 1 10 2 14 2 14 19 20 33 19 20 33 11 12 13 11 12 13 15 16 17 15 16 17 22 22 22 23 24 33 23 24 33 26 27 28 26 27 28 30 31 32 30 31 32 18 18 18 27.8357 -94.1819 146.208 149.8637 27.8461 -91.764 -91.9282 146.0542 26.4442 -22.6687 -179.4833 -143.5727 59.6127 95.7896 -61.0251 -23.4618 -177.5823 95.2036 -58.9169 -144.2035 61.676 8.8536 164.4309 -170.3124 -14.7351 10.171 162.9416 -170.6613 -17.8907 2.2706 -178.0195 69.5363 -176.7371 2.9727 -109.4715 -166.0064 -47.0187 73.3252 40.3924 159.3802 -80.276 72.792 -166.494 -47.6491 -77.7916 42.9223 161.7672 127.667 -105.3713 23.5477 56.4081 175.3663 -63.7722 -175.0311 -56.0729 64.7886 -175.2124 -56.3345 64.2546 56.2309 175.1088 -64.302 53.1342 172.8262 -66.9324 -178.2359 -58.5439 61.6975 -126.4271 111.7651 -4.1473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00109 0.00143 0.00199 0.00327 0.00406 0.00445 0.00495 0.00534 0.00641 0.00775 0.00902 0.01124 0.01631 0.01746 0.02071 0.02476 0.03263 0.04146 0.04355 0.04617 0.05310 0.05418 0.05600 0.05964 0.06008 0.06052 0.06060 0.06082 0.06109 0.06183 0.06216 0.06241 0.07076 0.07201 0.07412 0.08547 0.09844 0.10211 0.12762 0.13120 0.13250 0.13370 0.13761 0.13940 0.15585 0.15879 0.16617 0.16793 0.17203 0.17553 0.17672 0.17774 0.18066 0.19090 0.19625 0.20313 0.23010 0.23501 0.24046 0.24659 0.26594 0.27757 0.27927 0.29700 0.30095 0.30340 0.30811 0.31671 0.32360 0.32585 0.32863 0.33370 0.33725 0.34046 0.34152 0.34194 0.34205 0.34327 0.34349 0.34368 0.34399 0.34864 0.35564 0.35745 0.37041 0.39396 0.40171 0.40266 0.40341 0.40533 0.45685 0.47621 Angle between quadratic step and forces= 76.81 degrees. 1 2 0.00076006 0.00000039 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.87936 2.07975 2.09392 2.73894 2.09530 2.08057 2.73905 2.59653 2.60520 2.86612 2.71657 2.71755 2.07178 2.07880 2.09039 2.09131 2.07185 2.07904 2.28488 2.28443 8.54119 2.72418 2.72364 2.72263 2.08001 2.08101 2.11145 2.08061 2.08023 2.10862 2.07928 2.08098 2.11238 1.97493 1.94242 1.77539 1.88760 1.94661 1.93633 1.94465 1.97283 1.77632 1.88736 1.93749 1.94473 1.86586 2.20998 2.20725 1.93996 2.09187 2.16990 1.93460 2.08513 2.16155 1.91853 1.90740 1.95963 1.89389 1.89078 1.89234 1.96027 1.91900 1.90556 1.89082 1.89435 1.89253 2.09473 2.09516 0.92555 2.09329 1.60433 2.17140 1.96662 1.96417 1.96430 1.92482 1.92684 1.97064 1.88055 1.87486 1.88302 1.92419 1.92451 1.97344 1.88092 1.87854 1.87913 1.91884 1.92649 1.97081 1.89412 1.87651 1.87469 1.11683 0.48582 -1.64378 2.55181 2.61561 0.48601 -1.60158 -1.60445 2.54913 0.46154 -0.39564 -3.13258 -2.50582 1.04044 1.67184 -1.06509 -0.40949 -3.09940 1.66162 -1.02829 -2.51683 1.07645 0.15452 2.86986 -2.97251 -0.25718 0.17752 2.84387 -2.97860 -0.31225 0.03963 -3.10703 1.21364 -3.08465 0.05188 -1.91064 -2.89736 -0.82063 1.27977 0.70498 2.78171 -1.40108 1.27046 -2.90587 -0.83163 -1.35772 0.74914 2.82337 2.22821 -1.83908 0.41098 0.98451 3.06072 -1.11304 -3.05487 -0.97866 1.13077 -3.05803 -0.98322 1.12145 0.98141 3.05623 -1.12228 0.92737 3.01639 -1.16819 -3.11080 -1.02178 1.07682 -2.20657 1.95067 -0.07238 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00003 -0.00009 0.00008 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00213 0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00005 -0.00005 0.00001 -0.00002 -0.00001 -0.00008 0.00008 0.00010 0.00001 0.00012 -0.00000 -0.00013 -0.00007 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00009 0.00018 -0.00026 -0.00010 0.00011 0.00023 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00006 0.00007 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00003 -0.00002 0.00073 -0.00036 -0.00030 -0.00030 -0.00043 -0.00037 -0.00037 -0.00036 -0.00030 -0.00030 0.00035 -0.00020 0.00039 -0.00017 0.00041 -0.00015 0.00017 0.00060 0.00023 0.00066 0.00017 0.00060 -0.00026 0.00029 -0.00018 0.00037 0.00005 -0.00042 -0.00003 -0.00050 -0.00007 0.00005 -0.00006 0.00002 0.00014 0.00004 0.00070 0.00069 0.00067 0.00007 0.00007 0.00005 -0.00125 -0.00122 -0.00121 -0.00078 -0.00075 -0.00073 0.00029 0.00021 0.00032 -0.00024 -0.00016 -0.00013 -0.00026 -0.00018 -0.00015 -0.00021 -0.00018 -0.00016 -0.00019 -0.00017 -0.00015 -0.00060 -0.00052 -0.00054 -0.00061 -0.00053 -0.00055 0.00031 0.00041 0.00033 0.00002 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00003 -0.00009 0.00008 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00213 0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00005 -0.00005 0.00001 -0.00002 -0.00001 -0.00008 0.00008 0.00010 0.00001 0.00012 -0.00000 -0.00013 -0.00007 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00009 0.00018 -0.00026 -0.00010 0.00011 0.00023 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00006 0.00007 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00003 -0.00002 0.00073 -0.00036 -0.00030 -0.00030 -0.00043 -0.00037 -0.00037 -0.00036 -0.00030 -0.00030 0.00035 -0.00020 0.00039 -0.00017 0.00041 -0.00015 0.00017 0.00060 0.00023 0.00066 0.00017 0.00060 -0.00026 0.00029 -0.00018 0.00037 0.00005 -0.00042 -0.00003 -0.00050 -0.00007 0.00005 -0.00006 0.00002 0.00014 0.00004 0.00070 0.00069 0.00067 0.00007 0.00007 0.00005 -0.00125 -0.00122 -0.00121 -0.00078 -0.00075 -0.00073 0.00029 0.00021 0.00032 -0.00024 -0.00016 -0.00013 -0.00026 -0.00018 -0.00015 -0.00021 -0.00018 -0.00016 -0.00019 -0.00017 -0.00015 -0.00060 -0.00052 -0.00054 -0.00061 -0.00053 -0.00055 0.00031 0.00041 0.00033 2.87938 2.07976 2.09395 2.73889 2.09531 2.08058 2.73902 2.59645 2.60528 2.86611 2.71654 2.71753 2.07178 2.07880 2.09040 2.09133 2.07183 2.07906 2.28488 2.28444 8.53906 2.72419 2.72360 2.72262 2.08002 2.08097 2.11141 2.08061 2.08023 2.10865 2.07927 2.08099 2.11240 1.97489 1.94244 1.77541 1.88756 1.94661 1.93637 1.94468 1.97280 1.77637 1.88732 1.93751 1.94471 1.86585 2.20990 2.20733 1.94006 2.09187 2.17002 1.93460 2.08501 2.16148 1.91857 1.90736 1.95964 1.89388 1.89077 1.89234 1.96026 1.91899 1.90559 1.89085 1.89431 1.89253 2.09464 2.09534 0.92529 2.09319 1.60444 2.17163 1.96662 1.96417 1.96428 1.92479 1.92686 1.97059 1.88062 1.87482 1.88307 1.92420 1.92454 1.97345 1.88091 1.87849 1.87912 1.91882 1.92650 1.97080 1.89419 1.87648 1.87466 1.11755 0.48547 -1.64408 2.55151 2.61519 0.48564 -1.60195 -1.60481 2.54883 0.46124 -0.39529 -3.13278 -2.50543 1.04027 1.67225 -1.06523 -0.40932 -3.09880 1.66185 -1.02763 -2.51665 1.07705 0.15426 2.87016 -2.97269 -0.25680 0.17757 2.84345 -2.97863 -0.31275 0.03956 -3.10698 1.21358 -3.08462 0.05203 -1.91060 -2.89666 -0.81994 1.28044 0.70505 2.78178 -1.40103 1.26921 -2.90709 -0.83284 -1.35850 0.74839 2.82264 2.22850 -1.83886 0.41130 0.98427 3.06056 -1.11316 -3.05513 -0.97884 1.13062 -3.05824 -0.98340 1.12129 0.98122 3.05606 -1.12243 0.92677 3.01587 -1.16873 -3.11141 -1.02231 1.07627 -2.20626 1.95108 -0.07206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002608 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.244930e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 273 A 273 447 285 48 47 760.8709795201 33 33 33 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 -0.0263926645 0.000000 1.523693 0.000000 2.329346 2.328844 0.000000 1.100558 2.202653 3.212421 0.000000 1.108055 2.185316 2.908960 1.788527 0.000000 2.187474 1.108784 2.904695 2.412121 3.067264 0.000000 2.201508 1.100990 3.215303 2.810532 2.407788 1.789312 0.000000 1.449383 2.306446 1.374026 2.117273 2.115803 2.849587 3.237911 0.000000 2.307366 1.449442 1.378612 3.239833 2.847128 2.117238 2.116340 2.211380 0.000000 2.498335 3.691029 2.486396 2.812588 2.816814 4.193423 4.550221 1.437546 3.584876 0.000000 3.401657 4.369602 2.693625 3.719018 3.837196 4.759030 5.318844 2.083897 3.994479 1.096341 0.000000 2.690912 4.045611 3.347441 2.554825 3.049074 4.381530 4.883690 2.078761 4.279143 1.100053 1.782671 0.000000 2.921952 4.169707 2.978094 3.372448 2.812017 4.874388 4.849785 2.120357 4.003357 1.106187 1.785656 1.789665 0.000000 3.689786 2.493946 2.485374 4.544009 4.199425 2.797491 2.819428 3.578956 1.438063 4.912797 5.153136 5.643588 5.334804 0.000000 4.154359 2.913401 2.959718 4.827273 4.867695 2.786522 3.381632 3.980411 2.121631 5.305629 5.428642 5.939446 5.907209 1.106675 0.000000 4.375362 3.400048 2.702116 5.320044 4.771915 3.822565 3.723961 3.997222 2.084709 5.167427 5.260769 6.040275 5.473774 1.096377 1.786105 0.000000 4.050427 2.686737 3.352944 4.881918 4.397507 3.023021 2.564009 4.279436 2.077990 5.655474 6.036738 6.328991 5.985008 1.100183 1.791465 1.781931 0.000000 3.795102 3.794708 1.516685 4.624963 4.271776 4.269963 4.626346 2.583528 2.585802 3.104918 2.782045 4.104153 3.475158 3.103915 3.460447 2.789490 4.108014 0.000000 4.338342 4.680751 2.365831 5.038163 4.763272 5.135680 5.568161 2.942084 3.645836 2.876246 2.199925 3.856433 3.185268 4.302627 4.599072 3.980965 5.302981 1.209105 0.000000 4.680041 4.337449 2.365922 5.567071 5.134187 4.762159 5.038408 3.642890 2.942482 4.303689 3.973041 5.298421 4.616203 2.877130 3.184038 2.203650 3.858038 1.208866 2.093355 0.000000 4.451889 4.643696 4.422960 5.406789 3.653274 5.749296 4.392512 4.622291 4.271383 5.070905 5.726137 5.821302 4.417031 4.950983 6.032223 4.840949 4.880578 4.976041 5.501351 5.302688 0.000000 3.857170 4.419172 3.699160 4.777391 3.129481 5.496941 4.496238 3.710008 3.986537 3.855235 4.458444 4.646024 3.084084 4.938668 5.929072 4.825049 5.167368 4.153040 4.436179 4.730657 1.441572 0.000000 4.798440 5.449334 4.435853 5.668897 4.097626 6.504574 5.585689 4.455874 4.912436 4.313155 4.757447 5.119807 3.390859 5.810641 6.783945 5.552788 6.107008 4.588349 4.639803 5.136970 2.095191 1.100695 0.000000 3.430590 3.852159 2.725833 4.437610 3.001364 4.875657 4.125457 2.994270 3.155389 3.296660 3.754358 4.238287 2.746490 4.080196 5.021893 3.901386 4.480218 3.063307 3.435891 3.640176 2.097027 1.101224 1.778534 0.000000 5.466552 5.791776 5.771687 6.292524 4.505347 6.891214 5.410492 5.787727 5.617244 6.072453 6.797866 6.695362 5.281988 6.322184 7.403549 6.250503 6.147055 6.354010 6.777534 6.719064 1.441288 2.399507 2.640864 3.352597 0.000000 6.156143 6.264123 6.449246 6.993158 5.225235 7.337817 5.726125 6.581807 6.100144 7.013674 7.741935 7.644344 6.289484 6.614672 7.708825 6.533193 6.273251 7.044591 7.582679 7.270535 2.094736 3.351145 3.631409 4.176934 1.101010 0.000000 6.167127 6.611811 6.270092 6.993631 5.224495 7.719374 6.345112 6.292406 6.308801 6.373396 6.998163 7.032667 5.467055 7.025235 8.105168 6.828858 6.956249 6.647591 6.913397 7.012081 2.094807 2.639993 2.400581 3.632342 1.100808 1.778691 0.000000 5.259011 5.760371 5.995990 5.933978 4.199214 6.827011 5.347939 5.762892 5.847799 5.970982 6.813777 6.426362 5.173462 6.715393 7.752317 6.803318 6.531651 6.762197 7.140980 7.277439 2.140743 2.750073 3.086626 3.767864 1.115834 1.789295 1.789519 0.000000 3.837461 3.678229 4.097413 4.780155 3.134633 4.745079 3.189717 4.338118 3.526429 5.142652 5.889801 5.806902 4.750356 4.108348 5.172142 4.241344 3.815152 4.960713 5.726317 5.233489 1.440755 2.397105 3.349132 2.637470 2.396979 2.636111 3.349012 2.747613 0.000000 3.358958 2.938992 3.210872 4.391652 2.954252 3.979647 2.616518 3.696931 2.524119 4.688525 5.331261 5.433792 4.488799 3.023020 4.098450 3.160098 2.828900 4.068069 4.962665 4.264071 2.089930 2.607758 3.605226 2.364346 3.347340 3.639794 4.171908 3.751350 1.100309 0.000000 4.770421 4.378780 4.991002 5.676584 4.110958 5.366706 3.698465 5.345591 4.236516 6.223091 6.950480 6.881215 5.849889 4.519928 5.575692 4.616634 3.990214 5.796959 6.640500 5.896568 2.096054 3.348871 4.173442 3.617673 2.655731 2.415202 3.640715 3.111306 1.101205 1.786972 0.000000 3.364558 3.391665 4.267349 4.142995 2.519102 4.422263 2.798591 4.182124 3.679230 4.963159 5.856003 5.436331 4.610906 4.481329 5.451051 4.845858 4.172557 5.374634 6.089670 5.825258 2.140012 2.767094 3.779545 3.112896 2.725975 3.049315 3.749253 2.604763 1.117823 1.789012 1.788538 0.000000 3.353207 4.227346 3.805745 4.106498 2.477703 5.266925 4.326677 3.408448 4.133329 3.398330 4.194388 3.980417 2.572583 5.299885 6.215673 5.389528 5.530023 4.519802 4.717729 5.297700 2.140231 1.117332 1.787844 1.793615 2.744769 3.763072 3.079004 2.626201 2.749946 3.044943 3.775649 2.653627 0.000000 C8H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.1208,-.4805,-1.6307;-1.4127,.9978,-1.4043;-1.6387,-.1406,.6148;-1.6406,-.8948,-2.5079;-.0348,-.6617,-1.7555;-2.4098,1.2788,-1.7993;-.6628,1.6602,-1.8637;-1.6059,-1.0686,-.398;-1.3827,1.087,.0421;-1.5048,-2.488,-.194;-2.1296,-2.7888,.6552;-1.8626,-3.0107,-1.0934;-.4658,-2.8098,.0073;-1.6699,2.3437,.6794;-2.7441,2.6049,.6285;-1.3742,2.3043,1.7344;-1.0926,3.1396,.1858;-1.8879,-.4149,2.0855;-2.0433,-1.5502,2.4712;-1.9262,.5007,2.8739;2.7699,.1666,.434;1.9574,-1.0075,.633;2.4518,-1.6997,1.3315;.9837,-.7314,1.0669;4.0965,-.1483,-.0331;4.7076,.7658,-.0897;4.592,-.841,.6644;4.1033,-.6225,-1.0432;2.1173,1.1577,-.383;1.1234,1.3883,.0288;2.7099,2.0856,-.4069;1.9744,.8248,-1.4405;1.7646,-1.5686,-.3138; 1.1069982 0.5436764 0.4812910 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= 285 285 285 285 285 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.034346230442 -506.034346230 1 0.7524 5.000133588920e+02 -2.691522709723e+03 9.246304177445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694064 LenY= 1572612398 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7524 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9961 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.13D+02 4.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 7.09D+00 7.80D-01. 99 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.45D-01 1.29D-01. 99 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 5.09D-03 1.58D-02. 99 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.25D-05 1.01D-03. 99 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 4.54D-07 9.44D-05. 97 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.05D-09 3.96D-06. 37 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 2.40D-11 4.06D-07. 4 vectors produced by pass 8 Test12= 2.14D-14 1.00D-09 XBig12= 1.99D-13 3.56D-08. 3 vectors produced by pass 9 Test12= 2.14D-14 1.00D-09 XBig12= 1.93D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.63D-15 Solved reduced A of dimension 735 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.100 -0.225 132.787 -7.289 -3.879 136.713 118.699 0.918 134.835 -4.096 -1.413 141.099 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 C C C H H H H N N C H H H C H H H B H H N C H H C H H H C H H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 -0.00676 -0.00556 0.00317 0.00169 0.00388 0.00327 0.00138 0.05280 0.04583 -0.00454 0.00103 0.00021 0.00216 -0.00280 0.00172 0.00096 0.00004 0.04534 -0.00626 -0.00627 -0.00002 0.00831 -0.00009 -0.00016 0.00017 0.00006 0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -7.59507 -6.25111 3.56560 7.55881 17.33245 14.60871 6.15702 17.06116 14.80849 -5.10062 4.59422 0.92115 9.63545 -3.14457 7.67055 4.28855 0.17970 65.02924 -28.00008 -28.00881 -0.00668 9.34198 -0.39378 -0.73286 0.19606 0.27016 0.07010 0.00394 0.02495 -0.18367 -0.11306 -0.02922 -0.21612 -2.71011 -2.23055 1.27230 2.69717 6.18465 5.21275 2.19698 6.08785 5.28404 -1.82003 1.63933 0.32869 3.43817 -1.12206 2.73704 1.53026 0.06412 23.20405 -9.99113 -9.99424 -0.00238 3.33345 -0.14051 -0.26150 0.06996 0.09640 0.02501 0.00140 0.00890 -0.06554 -0.04034 -0.01043 -0.07712 -2.53344 -2.08515 1.18936 2.52135 5.78148 4.87294 2.05376 5.69099 4.93958 -1.70138 1.53247 0.30726 3.21404 -1.04891 2.55862 1.43051 0.05994 21.69142 -9.33982 -9.34273 -0.00223 3.11615 -0.13135 -0.24446 0.06540 0.09012 0.02338 0.00131 0.00832 -0.06127 -0.03771 -0.00975 -0.07209 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 -0.005216 -0.007692 0.272815 -0.003290 -0.000136 -0.002485 -0.002361 0.307243 0.285523 -0.006892 -0.004714 -0.003304 -0.002624 -0.006123 -0.002725 -0.004617 -0.003089 0.242003 -0.000454 -0.001635 0.002730 0.010522 0.002666 0.012732 0.001460 0.000910 0.001156 0.000987 0.001927 0.004634 0.001157 0.001469 0.002230 -0.002346 -0.001753 -0.147314 -0.003091 -0.002890 -0.001436 -0.001366 -0.171952 -0.145643 0.008541 0.008346 0.004730 0.004545 0.008881 0.005740 0.007779 0.006251 -0.129758 0.014425 -0.003042 -0.001244 -0.005958 -0.001134 -0.007344 -0.000790 -0.000451 -0.000586 -0.000626 -0.001515 -0.001872 -0.000384 -0.001249 -0.001598 0.007562 0.009445 -0.125501 0.006381 0.003025 0.003921 0.003727 -0.135290 -0.139879 -0.001649 -0.003632 -0.001426 -0.001921 -0.002758 -0.003016 -0.003162 -0.003162 -0.112245 -0.013970 0.004677 -0.001486 -0.004564 -0.001531 -0.005388 -0.000670 -0.000459 -0.000570 -0.000360 -0.000412 -0.002762 -0.000773 -0.000220 -0.000632 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 0.002740 0.001430 -0.019243 -0.000291 -0.000648 -0.001352 0.000879 -0.010909 0.007278 -0.000335 0.001669 0.000458 -0.003913 0.000572 -0.003400 0.001281 0.001088 -0.037115 0.005233 -0.003195 0.000807 -0.004239 -0.001920 -0.003874 0.000119 0.000248 -0.000160 -0.000097 0.001157 0.003021 0.001148 0.000805 -0.001713 -0.005302 0.000042 0.067682 -0.000309 -0.004340 0.002004 -0.002453 0.115699 0.045337 0.000110 0.000095 0.000114 -0.001016 -0.001320 -0.000426 0.000072 -0.000012 0.052089 -0.000186 0.001849 -0.000738 -0.005189 0.000234 -0.004494 -0.000470 -0.000257 -0.000108 -0.000598 -0.002082 -0.001693 -0.000677 -0.001613 -0.001694 -0.001887 -0.001432 -0.004903 0.000441 0.000182 -0.002996 -0.003304 0.000782 -0.004516 0.002624 0.001696 0.004057 0.002432 0.001278 -0.001080 0.003030 -0.000747 -0.007970 -0.020333 0.024827 -0.000176 0.001307 -0.000408 0.000716 -0.000054 -0.000048 -0.000005 0.000034 -0.000300 -0.001271 -0.000368 -0.000427 0.001236 0.8967 -0.3546 0.2648 0.2653 0.9096 0.3197 -0.3542 -0.2164 0.9098 -0.0079 -0.0022 0.0101 -1.056 -0.296 1.352 -0.377 -0.106 0.482 -0.352 -0.099 0.451 1 C 13 0.9737 -0.2267 -0.0209 0.2276 0.9658 0.1243 -0.008 -0.1258 0.992 -0.008 -0.0016 0.0096 -1.077 -0.215 1.292 -0.384 -0.077 0.461 -0.359 -0.072 0.431 2 C 13 0.0214 0.9887 0.1482 -0.168 -0.1425 0.9754 0.9856 -0.0457 0.1631 -0.1485 -0.1364 0.2849 -19.923 -18.309 38.232 -7.109 -6.533 13.642 -6.645 -6.107 12.753 3 C 13 0.8133 0.5819 -5.0E-4 -0.5809 0.8119 -0.0578 -0.0332 0.0473 0.9983 -0.0035 -0.0029 0.0064 -1.866 -1.555 3.421 -0.666 -0.555 1.221 -0.622 -0.519 1.141 4 H 1 0.6754 0.5969 0.4331 -0.4621 0.8002 -0.3822 -0.5747 0.058 0.8163 -0.0035 -0.0026 0.0061 -1.863 -1.389 3.251 -0.665 -0.495 1.16 -0.621 -0.463 1.085 5 H 1 0.815 0.5792 0.0139 -0.5112 0.7076 0.4878 0.2727 -0.4047 0.8728 -0.0034 -0.0025 0.0059 -1.82 -1.347 3.167 -0.649 -0.481 1.13 -0.607 -0.449 1.056 6 H 1 0.7639 0.442 0.4703 -0.5757 0.7959 0.1872 -0.2916 -0.4138 0.8624 -0.0034 -0.0028 0.0061 -1.794 -1.483 3.277 -0.64 -0.529 1.169 -0.598 -0.495 1.093 7 H 1 0.0974 0.9439 -0.3155 -0.2186 0.3296 0.9185 0.971 -0.0205 0.2384 -0.1733 -0.1625 0.3359 -6.685 -6.269 12.954 -2.385 -2.237 4.622 -2.23 -2.091 4.321 8 N 14 -0.0815 0.7426 0.6647 -0.0674 -0.6695 0.7397 0.9944 0.0155 0.1046 -0.1505 -0.1399 0.2904 -5.804 -5.396 11.2 -2.071 -1.926 3.997 -1.936 -1.8 3.736 9 N 14 0.999 0.0275 -0.0346 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -506.0343462 0.752446 0. 0.750005 1.851E-9 7.596E-6 0.2954461 0.3119808 -505.7223655 -505.7214213 -505.7848102 0.0164944,-1.1540321,1.1375376,-2.1347163,-4.4586936,-4.8550847 C01 [X(C8H21B1N3)] 0.0242004 1.3972292 1.0024563 0.3395692 -0.0938767 0.1127003 0.0303153 0.3584296 0.1724676 0.154044 0.3514078 0.2607551 0.3588766 -0.0750379 0.1055796 -0.1629339 0.3638938 0.3664341 -0.0032575 0.1804294 0.2548994 0.0195826 0.0596873 0.0641834 0.2016142 1.0658121 -0.0031068 -0.0177975 -0.0052536 1.1338211 0.0035959 0.0943673 -0.0128621 0.0357926 -0.1393431 -0.021539 -0.0179733 0.0105076 0.0421804 -0.1609951 -0.1086662 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0.000004099 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.0057,1.7032,.0788;-1.5817,.8288,1.1857;-1.4732,-.4094,-.7837;-1.4716,2.6989,.0272;.0871,1.8394,.2012;-2.633,1.1,1.4103;-1.0058,.8845,2.1224;-1.3006,.916,-1.1019;-1.5009,-.4911,.5922;-.9024,1.3934,-2.3981;-1.4111,.8181,-3.1806;-1.1889,2.4506,-2.4998;.1889,1.3099,-2.5587;-2.0074,-1.6251,1.3172;-3.1134,-1.6441,1.3482;-1.6593,-2.5538,.8499;-1.629,-1.5922,2.3498;-1.5901,-1.566,-1.7579;-1.4919,-1.3679,-2.9467;-1.7763,-2.6874,-1.3466;2.7661,-.6311,.458;2.2208,-.2147,-.8098;2.879,-.5345,-1.6319;1.2332,-.674,-.9724;4.105,-.1433,.6742;4.5133,-.5533,1.6109;4.7643,-.4622,-.1476;4.1597,.9692,.74;1.8865,-.3377,1.5607;.8874,-.7552,1.3652;2.2755,-.7819,2.4902;1.7637,.7588,1.7398;2.1011,.8934,-.8889; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 93 C1[X(C8H21BN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.0057,1.7032,.0788;-1.5817,.8288,1.1857;-1.4732,-.4094,-.7837;-1.4716,2.6989,.0272;.0871,1.8394,.2012;-2.633,1.1,1.4103;-1.0058,.8845,2.1224;-1.3006,.916,-1.1019;-1.5009,-.4911,.5922;-.9024,1.3934,-2.3981;-1.4111,.8181,-3.1806;-1.1889,2.4506,-2.4998;.1889,1.3099,-2.5587;-2.0074,-1.6251,1.3172;-3.1134,-1.6441,1.3482;-1.6593,-2.5538,.8499;-1.629,-1.5922,2.3498;-1.5901,-1.566,-1.7579;-1.4919,-1.3679,-2.9466;-1.7763,-2.6874,-1.3466;2.7661,-.6311,.458;2.2208,-.2147,-.8098;2.879,-.5345,-1.6319;1.2332,-.674,-.9724;4.105,-.1433,.6742;4.5133,-.5533,1.6109;4.7643,-.4622,-.1476;4.1597,.9692,.74;1.8865,-.3377,1.5607;.8874,-.7552,1.3652;2.2755,-.7819,2.4902;1.7637,.7588,1.7398;2.1011,.8934,-.8889; chk=imidazolidine_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 11 1 1 14 12 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 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 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 3 1 1 2 0 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 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 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 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/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "imidazolidine_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 666 A 666 969 747 48 47 760.8709795201 33 33 33 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 -0.0263926645 0.000000 1.523693 0.000000 2.329346 2.328844 0.000000 1.100558 2.202653 3.212421 0.000000 1.108055 2.185316 2.908960 1.788527 0.000000 2.187474 1.108784 2.904695 2.412121 3.067264 0.000000 2.201508 1.100990 3.215303 2.810532 2.407788 1.789312 0.000000 1.449383 2.306446 1.374026 2.117273 2.115803 2.849587 3.237911 0.000000 2.307366 1.449442 1.378612 3.239833 2.847128 2.117238 2.116340 2.211380 0.000000 2.498335 3.691029 2.486396 2.812588 2.816814 4.193423 4.550221 1.437546 3.584876 0.000000 3.401657 4.369602 2.693625 3.719018 3.837196 4.759030 5.318844 2.083897 3.994479 1.096341 0.000000 2.690912 4.045611 3.347441 2.554825 3.049074 4.381530 4.883690 2.078761 4.279143 1.100053 1.782671 0.000000 2.921952 4.169707 2.978094 3.372448 2.812017 4.874388 4.849785 2.120357 4.003357 1.106187 1.785656 1.789665 0.000000 3.689786 2.493946 2.485374 4.544009 4.199425 2.797491 2.819428 3.578956 1.438063 4.912797 5.153136 5.643588 5.334804 0.000000 4.154359 2.913401 2.959718 4.827273 4.867695 2.786522 3.381632 3.980411 2.121631 5.305629 5.428642 5.939446 5.907209 1.106675 0.000000 4.375362 3.400048 2.702116 5.320044 4.771915 3.822565 3.723961 3.997222 2.084709 5.167427 5.260769 6.040275 5.473774 1.096377 1.786105 0.000000 4.050427 2.686737 3.352944 4.881918 4.397507 3.023021 2.564009 4.279436 2.077990 5.655474 6.036738 6.328991 5.985008 1.100183 1.791465 1.781931 0.000000 3.795102 3.794708 1.516685 4.624963 4.271776 4.269963 4.626346 2.583528 2.585802 3.104918 2.782045 4.104153 3.475158 3.103915 3.460447 2.789490 4.108014 0.000000 4.338342 4.680751 2.365831 5.038163 4.763272 5.135680 5.568161 2.942084 3.645836 2.876246 2.199925 3.856433 3.185268 4.302627 4.599072 3.980965 5.302981 1.209105 0.000000 4.680041 4.337449 2.365922 5.567071 5.134187 4.762159 5.038408 3.642890 2.942482 4.303689 3.973041 5.298421 4.616203 2.877130 3.184038 2.203650 3.858038 1.208866 2.093355 0.000000 4.451889 4.643696 4.422960 5.406789 3.653274 5.749296 4.392512 4.622291 4.271383 5.070905 5.726137 5.821302 4.417031 4.950983 6.032223 4.840949 4.880578 4.976041 5.501351 5.302688 0.000000 3.857170 4.419172 3.699160 4.777391 3.129481 5.496941 4.496238 3.710008 3.986537 3.855235 4.458444 4.646024 3.084084 4.938668 5.929072 4.825049 5.167368 4.153040 4.436179 4.730657 1.441572 0.000000 4.798440 5.449334 4.435853 5.668897 4.097626 6.504574 5.585689 4.455874 4.912436 4.313155 4.757447 5.119807 3.390859 5.810641 6.783945 5.552788 6.107008 4.588349 4.639803 5.136970 2.095191 1.100695 0.000000 3.430590 3.852159 2.725833 4.437610 3.001364 4.875657 4.125457 2.994270 3.155389 3.296660 3.754358 4.238287 2.746490 4.080196 5.021893 3.901386 4.480218 3.063307 3.435891 3.640176 2.097027 1.101224 1.778534 0.000000 5.466552 5.791776 5.771687 6.292524 4.505347 6.891214 5.410492 5.787727 5.617244 6.072453 6.797866 6.695362 5.281988 6.322184 7.403549 6.250503 6.147055 6.354010 6.777534 6.719064 1.441288 2.399507 2.640864 3.352597 0.000000 6.156143 6.264123 6.449246 6.993158 5.225235 7.337817 5.726125 6.581807 6.100144 7.013674 7.741935 7.644344 6.289484 6.614672 7.708825 6.533193 6.273251 7.044591 7.582679 7.270535 2.094736 3.351145 3.631409 4.176934 1.101010 0.000000 6.167127 6.611811 6.270092 6.993631 5.224495 7.719374 6.345112 6.292406 6.308801 6.373396 6.998163 7.032667 5.467055 7.025235 8.105168 6.828858 6.956249 6.647591 6.913397 7.012081 2.094807 2.639993 2.400581 3.632342 1.100808 1.778691 0.000000 5.259011 5.760371 5.995990 5.933978 4.199214 6.827011 5.347939 5.762892 5.847799 5.970982 6.813777 6.426362 5.173462 6.715393 7.752317 6.803318 6.531651 6.762197 7.140980 7.277439 2.140743 2.750073 3.086626 3.767864 1.115834 1.789295 1.789519 0.000000 3.837461 3.678229 4.097413 4.780155 3.134633 4.745079 3.189717 4.338118 3.526429 5.142652 5.889801 5.806902 4.750356 4.108348 5.172142 4.241344 3.815152 4.960713 5.726317 5.233489 1.440755 2.397105 3.349132 2.637470 2.396979 2.636111 3.349012 2.747613 0.000000 3.358958 2.938992 3.210872 4.391652 2.954252 3.979647 2.616518 3.696931 2.524119 4.688525 5.331261 5.433792 4.488799 3.023020 4.098450 3.160098 2.828900 4.068069 4.962665 4.264071 2.089930 2.607758 3.605226 2.364346 3.347340 3.639794 4.171908 3.751350 1.100309 0.000000 4.770421 4.378780 4.991002 5.676584 4.110958 5.366706 3.698465 5.345591 4.236516 6.223091 6.950480 6.881215 5.849889 4.519928 5.575692 4.616634 3.990214 5.796959 6.640500 5.896568 2.096054 3.348871 4.173442 3.617673 2.655731 2.415202 3.640715 3.111306 1.101205 1.786972 0.000000 3.364558 3.391665 4.267349 4.142995 2.519102 4.422263 2.798591 4.182124 3.679230 4.963159 5.856003 5.436331 4.610906 4.481329 5.451051 4.845858 4.172557 5.374634 6.089670 5.825258 2.140012 2.767094 3.779545 3.112896 2.725975 3.049315 3.749253 2.604763 1.117823 1.789012 1.788538 0.000000 3.353207 4.227346 3.805745 4.106498 2.477703 5.266925 4.326677 3.408448 4.133329 3.398330 4.194388 3.980417 2.572583 5.299885 6.215673 5.389528 5.530023 4.519802 4.717729 5.297700 2.140231 1.117332 1.787844 1.793615 2.744769 3.763072 3.079004 2.626201 2.749946 3.044943 3.775649 2.653627 0.000000 C8H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:10,14,1,2,3,18,8,9;22,25,29,21/E:(1,2)(3,4)(7,8);(1,2,3)/CRV:5.3;/rA:33nCCC3HHHHNNCHHHCHHHBHHNCHHCHHHCHHHH/rB:s1;;s1;s1;s2;s2;s1s3;s2s3;s8;s10;s10;s10;s9;s14;s14;s14;s3;s18;s18;;s21;s22;s22;s21;s25;s25;s25;s21;s29;s29;s29;s22;/rC:-1.1208,-.4805,-1.6307;-1.4127,.9978,-1.4043;-1.6387,-.1406,.6148;-1.6406,-.8948,-2.5079;-.0348,-.6617,-1.7555;-2.4098,1.2788,-1.7993;-.6628,1.6602,-1.8637;-1.6059,-1.0686,-.398;-1.3827,1.087,.0421;-1.5048,-2.488,-.194;-2.1296,-2.7888,.6552;-1.8626,-3.0107,-1.0934;-.4658,-2.8098,.0073;-1.6699,2.3437,.6794;-2.7441,2.6049,.6285;-1.3742,2.3043,1.7344;-1.0926,3.1396,.1858;-1.8879,-.4149,2.0855;-2.0433,-1.5502,2.4712;-1.9262,.5007,2.8739;2.7699,.1666,.434;1.9574,-1.0075,.633;2.4518,-1.6997,1.3315;.9837,-.7314,1.0669;4.0965,-.1483,-.0331;4.7076,.7658,-.0897;4.592,-.841,.6644;4.1033,-.6225,-1.0432;2.1173,1.1577,-.383;1.1234,1.3883,.0288;2.7099,2.0856,-.4069;1.9744,.8248,-1.4405;1.7646,-1.5686,-.3138; 1.1069982 0.5436764 0.4812910 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= 744 744 744 744 744 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.318179496086 -506.382624480228 -0.064444984142 -506.582716591538 -0.200092111310 -506.583269432057 -0.000552840518 -506.583327786174 -0.000058354117 -506.583334806255 -0.000007020082 -506.583335200525 -0.000000394269 -506.583335257900 -0.000000057375 -506.583335274181 -0.000000016281 -506.583335280056 -0.000000005875 -506.583335281499 -0.000000001443 -506.583335281825 -0.000000000326 -506.583335281900 -0.000000000075 -506.583335282 13 0.7529 5.035348287322e+02 -2.696074303570e+03 9.251115527006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571731664 LenY= 1571172908 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7529 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 C C C H H H H N N C H H H C H H H B H H N C H H C H H H C H H H H 13 13 13 1 1 1 1 14 14 13 1 1 1 13 1 1 1 11 1 1 14 13 1 1 13 1 1 1 13 1 1 1 1 -0.00491 -0.00418 -0.01858 0.00166 0.00394 0.00337 0.00141 0.02781 0.02543 -0.00273 0.00094 0.00019 0.00220 -0.00143 0.00178 0.00088 0.00003 0.00904 -0.00677 -0.00676 0.00008 0.00666 -0.00009 -0.00025 0.00014 0.00008 0.00002 0.00000 -0.00007 -0.00005 -0.00003 -0.00001 -0.00006 -5.51679 -4.69809 -20.88462 7.40667 17.59650 15.08338 6.30609 8.98568 8.21754 -3.06871 4.21226 0.83977 9.82389 -1.61067 7.93990 3.95563 0.14704 12.96295 -30.26763 -30.23235 0.02548 7.49212 -0.39417 -1.13003 0.15754 0.34192 0.07349 0.01697 -0.07317 -0.20569 -0.11920 -0.02443 -0.28784 -1.96853 -1.67640 -7.45215 2.64288 6.27887 5.38213 2.25017 3.20631 2.93222 -1.09499 1.50304 0.29965 3.50541 -0.57473 2.83315 1.41147 0.05247 4.62550 -10.80024 -10.78766 0.00909 2.67337 -0.14065 -0.40322 0.05621 0.12201 0.02622 0.00605 -0.02611 -0.07340 -0.04253 -0.00872 -0.10271 -1.84020 -1.56711 -6.96636 2.47060 5.86956 5.03127 2.10349 2.99730 2.74108 -1.02361 1.40506 0.28012 3.27690 -0.53726 2.64847 1.31946 0.04905 4.32397 -10.09620 -10.08443 0.00850 2.49910 -0.13148 -0.37694 0.05255 0.11405 0.02451 0.00566 -0.02441 -0.06861 -0.03976 -0.00815 -0.09601 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 -0.005386 -0.007878 0.280911 -0.003419 -0.000389 -0.002659 -0.002436 0.318293 0.303432 -0.007054 -0.004680 -0.003281 -0.002822 -0.006285 -0.002875 -0.004576 -0.003105 0.254648 0.000974 -0.000201 0.002736 0.011293 0.002660 0.012882 0.001463 0.000909 0.001154 0.000985 0.001904 0.004635 0.001158 0.001480 0.002226 -0.002329 -0.001908 -0.150803 -0.002881 -0.002570 -0.001330 -0.001246 -0.178293 -0.154407 0.008554 0.008297 0.004675 0.004549 0.008852 0.005738 0.007773 0.006288 -0.136692 0.013587 -0.003647 -0.001184 -0.006470 -0.001134 -0.007500 -0.000786 -0.000451 -0.000587 -0.000628 -0.001584 -0.001902 -0.000383 -0.001259 -0.001595 0.007715 0.009786 -0.130108 0.006300 0.002959 0.003989 0.003681 -0.140000 -0.149025 -0.001500 -0.003617 -0.001394 -0.001727 -0.002567 -0.002864 -0.003197 -0.003184 -0.117956 -0.014561 0.003848 -0.001552 -0.004823 -0.001525 -0.005382 -0.000677 -0.000459 -0.000567 -0.000357 -0.000320 -0.002733 -0.000775 -0.000221 -0.000631 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 0.002848 0.001508 -0.016867 -0.000421 -0.000689 -0.001450 0.000774 -0.011526 0.008028 -0.000251 0.001652 0.000500 -0.003883 0.000625 -0.003391 0.001279 0.001124 -0.039186 0.005008 -0.003314 0.000979 -0.004444 -0.001931 -0.003921 0.000129 0.000246 -0.000163 -0.000099 0.001120 0.002985 0.001146 0.000805 -0.001706 -0.005373 0.000050 0.070143 -0.000262 -0.004290 0.001896 -0.002552 0.122338 0.046169 0.000174 0.000146 0.000108 -0.001060 -0.001442 -0.000527 0.000053 -0.000003 0.055100 0.000157 0.002196 -0.000718 -0.005743 0.000220 -0.004831 -0.000463 -0.000257 -0.000106 -0.000598 -0.002169 -0.001612 -0.000677 -0.001597 -0.001694 -0.002064 -0.001293 -0.004213 0.000442 0.000033 -0.002744 -0.003262 0.000577 -0.004295 0.002486 0.001775 0.004066 0.002403 0.001462 -0.001095 0.003011 -0.000759 -0.008517 -0.020050 0.024486 -0.000117 0.001363 -0.000404 0.000780 -0.000051 -0.000048 -0.000005 0.000035 -0.000250 -0.001263 -0.000363 -0.000415 0.001219 0.8988 -0.353 0.26 0.2614 0.9075 0.3287 -0.352 -0.2275 0.9079 -0.0081 -0.0023 0.0103 -1.081 -0.303 1.384 -0.386 -0.108 0.494 -0.361 -0.101 0.462 1 C 13 0.9717 -0.2353 -0.0196 0.236 0.9657 0.1079 -0.0065 -0.1094 0.994 -0.0082 -0.0017 0.0099 -1.106 -0.226 1.332 -0.395 -0.081 0.475 -0.369 -0.075 0.444 2 C 13 0.0153 0.9895 0.1434 -0.1676 -0.1389 0.976 0.9857 -0.039 0.1637 -0.1517 -0.1416 0.2932 -20.353 -18.995 39.348 -7.263 -6.778 14.041 -6.789 -6.336 13.125 3 C 13 0.8774 0.4798 0.0018 -0.4789 0.876 -0.0571 -0.029 0.0493 0.9984 -0.0036 -0.0027 0.0063 -1.947 -1.43 3.377 -0.695 -0.51 1.205 -0.65 -0.477 1.126 4 H 1 0.7393 0.4722 0.48 -0.365 0.8801 -0.3036 -0.5658 0.0492 0.823 -0.0036 -0.0023 0.0059 -1.929 -1.225 3.154 -0.688 -0.437 1.125 -0.643 -0.409 1.052 5 H 1 0.8566 0.5153 -0.0278 -0.4426 0.7614 0.4736 0.2652 -0.3934 0.8803 -0.0036 -0.0022 0.0058 -1.917 -1.171 3.088 -0.684 -0.418 1.102 -0.639 -0.39 1.03 6 H 1 0.8025 0.3829 0.4577 -0.5189 0.8264 0.2185 -0.2946 -0.4129 0.8619 -0.0035 -0.0026 0.0061 -1.879 -1.384 3.263 -0.67 -0.494 1.164 -0.627 -0.462 1.088 7 H 1 0.1027 0.9385 -0.3296 -0.2208 0.3445 0.9124 0.9699 -0.0209 0.2426 -0.1798 -0.1694 0.3491 -6.933 -6.533 13.465 -2.474 -2.331 4.805 -2.313 -2.179 4.492 8 N 14 -0.0799 0.7356 0.6726 -0.0628 -0.6772 0.7331 0.9948 0.0163 0.1003 -0.1592 -0.149 0.3082 -6.14 -5.747 11.887 -2.191 -2.051 4.242 -2.048 -1.917 3.965 9 N 14 0.9989 0.0226 -0.0413 0.0454 -0.2266 0.9729 -0.0127 0.9737 0.2274 -0.0071 -0.0021 0.0091 -0.948 -0.278 1.226 -0.338 -0.099 0.438 -0.316 -0.093 0.409 10 C 13 0.9883 -0.1336 0.0732 -0.0909 -0.1317 0.9871 0.1223 0.9822 0.1423 -0.0049 -0.0039 0.0088 -2.61 -2.064 4.674 -0.931 -0.736 1.668 -0.871 -0.688 1.559 11 H 1 0.5237 -0.4044 0.7498 0.8505 0.1972 -0.4876 0.0494 0.8931 0.4472 -0.0035 -0.0032 0.0067 -1.874 -1.722 3.595 -0.669 -0.614 1.283 -0.625 -0.574 1.199 12 H 1 0.9199 0.392 0.0119 0.1024 -0.2695 0.9576 -0.3785 0.8796 0.288 -0.0045 -0.0025 0.007 -2.396 -1.343 3.738 -0.855 -0.479 1.334 -0.799 -0.448 1.247 13 H 1 0.9382 -0.0689 0.3393 -0.345 -0.1039 0.9328 0.0291 0.9922 0.1213 -0.0069 -0.0022 0.009 -0.92 -0.295 1.214 -0.328 -0.105 0.433 -0.307 -0.098 0.405 14 C 13 0.8189 0.3216 0.4754 -0.4767 -0.0801 0.8754 -0.3196 0.9435 -0.0877 -0.0045 -0.0025 0.007 -2.408 -1.321 3.729 -0.859 -0.472 1.331 -0.803 -0.441 1.244 15 H 1 0.9463 -0.1633 0.279 -0.3092 -0.2059 0.9284 0.0942 0.9648 0.2454 -0.0048 -0.0039 0.0087 -2.551 -2.072 4.622 -0.91 -0.739 1.649 -0.851 -0.691 1.542 16 H 1 -0.6851 0.1366 0.7155 0.7191 -0.0298 0.6942 0.1162 0.9902 -0.0778 -0.0033 -0.0032 0.0065 -1.774 -1.683 3.457 -0.633 -0.601 1.234 -0.592 -0.561 1.153 17 H 1 0.0701 0.9787 0.1927 -0.1593 -0.1798 0.9707 0.9847 -0.0987 0.1433 -0.1412 -0.1254 0.2666 -24.171 -21.474 45.645 -8.625 -7.662 16.287 -8.063 -7.163 15.225 18 B 11 -0.0945 0.4666 0.8794 0.9789 -0.1173 0.1674 0.1812 0.8767 -0.4457 -0.0252 4.0E-4 0.0248 -13.454 0.214 13.24 -4.801 0.076 4.724 -4.488 0.071 4.416 19 H 1 0.1553 0.7505 -0.6424 0.9877 -0.1049 0.1163 -0.0199 0.6525 0.7575 -0.0253 4.0E-4 0.0249 -13.494 0.218 13.276 -4.815 0.078 4.737 -4.501 0.073 4.428 20 H 1 0.191 -0.1489 0.9702 -0.1954 0.9629 0.1863 0.962 0.2251 -0.1548 -0.0017 -0.0014 0.0031 -0.065 -0.054 0.119 -0.023 -0.019 0.042 -0.022 -0.018 0.04 21 N 14 0.2279 0.9737 -0.007 0.2904 -0.0611 0.955 0.9294 -0.2196 -0.2967 -0.0075 -0.0067 0.0142 -1.009 -0.893 1.902 -0.36 -0.319 0.679 -0.337 -0.298 0.635 22 C 13 0.3146 0.8276 0.4649 -0.2403 -0.4044 0.8825 0.9183 -0.3893 0.0717 -0.0021 -0.0014 0.0035 -1.118 -0.747 1.865 -0.399 -0.267 0.666 -0.373 -0.249 0.622 23 H 1 0.1967 0.9783 0.0657 0.2189 -0.1091 0.9696 0.9557 -0.1763 -0.2356 -0.0082 -0.0066 0.0148 -4.394 -3.5 7.895 -1.568 -1.249 2.817 -1.466 -1.168 2.633 24 H 1 0.0634 0.8368 0.5438 0.2012 -0.5444 0.8143 0.9775 0.0578 -0.2029 -8.0E-4 -8.0E-4 0.0016 -0.109 -0.102 0.21 -0.039 -0.036 0.075 -0.036 -0.034 0.07 25 C 13 0.1332 0.2388 0.9619 -0.2062 0.956 -0.2088 0.9694 0.1706 -0.1765 -5.0E-4 -5.0E-4 0.001 -0.27 -0.263 0.533 -0.096 -0.094 0.19 -0.09 -0.088 0.178 26 H 1 0.1083 0.9124 0.3947 0.0188 -0.3989 0.9168 0.9939 -0.0919 -0.0603 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.302 0.627 -0.116 -0.108 0.224 -0.108 -0.101 0.209 27 H 1 0.0712 0.9971 0.0269 0.3528 -0.0504 0.9343 0.933 -0.057 -0.3554 -6.0E-4 -6.0E-4 0.0012 -0.338 -0.312 0.65 -0.121 -0.111 0.232 -0.113 -0.104 0.217 28 H 1 -0.4571 0.7685 -0.4478 0.2869 0.6039 0.7436 0.8419 0.2115 -0.4965 -0.0021 -0.0014 0.0035 -0.282 -0.182 0.465 -0.101 -0.065 0.166 -0.094 -0.061 0.155 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4.27764 4.28818 4.29225 4.30095 4.31488 4.32215 4.32787 4.32997 4.33831 4.34594 4.34989 4.36150 4.37259 4.38147 4.38874 4.39408 4.40142 4.41498 4.42302 4.44173 4.44545 4.45203 4.46966 4.47890 4.48936 4.50221 4.52061 4.52282 4.53384 4.55411 4.57968 4.59578 4.60595 4.62351 4.67189 4.67840 4.68402 4.69275 4.69802 4.72793 4.75201 4.75860 4.76713 4.77573 4.78186 4.80429 4.81079 4.83332 4.84106 4.85044 4.85765 4.86900 4.89802 4.91354 4.93012 4.95702 4.96563 4.98382 5.01130 5.02346 5.05114 5.05186 5.06025 5.06333 5.07723 5.09652 5.09697 5.11077 5.11240 5.11709 5.12568 5.14179 5.14764 5.16015 5.17565 5.17705 5.18169 5.21089 5.21370 5.22458 5.24198 5.24429 5.26292 5.26420 5.27315 5.27546 5.29892 5.30510 5.31696 5.31909 5.33275 5.33744 5.34997 5.36088 5.39133 5.40515 5.40990 5.41958 5.42887 5.43194 5.44238 5.45814 5.46110 5.46869 5.47637 5.49368 5.50270 5.50943 5.52915 5.53309 5.53588 5.54183 5.56350 5.58543 5.59251 5.61963 5.64205 5.64902 5.65775 5.67005 5.68046 5.68422 5.70091 5.71174 5.72050 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON214 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-506.5833353 S2=0.752941 S2-1=0. 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