Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 21 22 114 (5D, 7F) def2SVP 30 30 C1[X(C3H6BN2)] C1[X(C3H6BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 74.85650000000001 0 2 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0004;.2923,2.1543,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0146,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3732,-.6981,.0005; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=NN_rad_2.log chk=NN_rad_2.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 12 12 14 1 1 1 1 11 1 1 14 12 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 0 0 2 1 1 1 1 3 1 1 2 0 -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_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 7 8 8 11 2 3 4 5 12 8 11 12 11 9 10 12 1.3945 1.3892 1.0849 1.0865 1.3837 1.4208 1.3724 1.0854 1.0087 1.2079 1.2034 1.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 8 3 3 9 3 3 7 2 2 6 1 1 1 2 2 2 3 3 3 8 8 8 11 11 11 12 12 12 3 4 4 5 12 12 8 11 11 9 10 10 7 12 12 6 11 11 109.2775 131.3141 119.4084 126.3968 107.1353 126.4679 130.6454 105.4704 123.8843 117.3685 117.3425 125.289 119.022 111.0122 129.9626 131.8187 107.1045 121.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 1 1 5 5 1 1 11 11 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 11 11 11 11 2 2 2 2 3 3 3 3 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 5 12 5 12 8 11 8 11 6 11 6 11 9 10 9 10 7 12 7 12 2 6 2 6 -179.9985 -0.0146 0.0448 -179.9714 -179.9097 0.0859 0.053 -179.9514 -179.9801 -0.0633 0.0037 179.9205 179.9654 -0.0211 -0.0295 179.9841 -179.5524 -0.1284 0.4436 179.8676 0.1216 -179.9508 179.4645 -0.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 120 A 114 A 192 120 215.9880359297 12 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 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01784 0.01883 0.01913 0.01946 0.01946 0.02024 0.02150 0.02190 0.02244 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.23168 0.24098 0.24422 0.25000 0.35222 0.35348 0.35405 0.41866 0.42338 0.42813 0.46189 0.47691 0.49100 0.50138 Linear search 1 2 0.00012301 0.00000001 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63527 2.62515 2.05022 2.05316 2.61474 2.68495 2.59344 2.05113 1.90618 2.28259 2.27402 2.59031 1.90725 2.29186 2.08407 2.20604 1.86986 2.20728 2.28019 1.84081 2.16219 2.04847 2.04801 2.18671 2.07733 1.93753 2.26828 2.30067 1.86933 2.11319 -3.14157 -0.00026 0.00078 -3.14109 -3.14002 0.00150 0.00093 -3.14074 -3.14125 -0.00111 0.00006 3.14021 3.14099 -0.00037 -0.00051 3.14131 -3.13378 -0.00224 0.00774 3.13928 0.00212 -3.14073 3.13225 -0.01061 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00007 -0.00008 0.00008 -0.00001 -0.00007 -0.00008 -0.00003 0.00011 0.00004 -0.00010 0.00006 -0.00000 0.00004 -0.00004 -0.00004 -0.00001 0.00006 -0.00004 -0.00006 -0.00010 -0.00013 0.00008 0.00012 0.00014 0.00018 -0.00003 -0.00003 -0.00006 -0.00005 0.00026 0.00008 0.00021 0.00003 0.00025 -0.00014 0.00029 -0.00010 0.00011 0.00011 -0.00034 -0.00034 0.00002 0.00005 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00007 -0.00008 0.00008 -0.00001 -0.00007 -0.00008 -0.00003 0.00011 0.00004 -0.00010 0.00006 -0.00000 0.00004 -0.00004 -0.00004 -0.00001 0.00006 -0.00004 -0.00006 -0.00010 -0.00013 0.00008 0.00012 0.00014 0.00018 -0.00003 -0.00003 -0.00006 -0.00005 0.00026 0.00008 0.00021 0.00003 0.00025 -0.00014 0.00029 -0.00010 0.00011 0.00011 -0.00034 -0.00034 2.63529 2.62520 2.05021 2.05316 2.61477 2.68499 2.59342 2.05114 1.90615 2.28257 2.27404 2.59031 1.90726 2.29193 2.08399 2.20612 1.86986 2.20721 2.28011 1.84078 2.16230 2.04850 2.04791 2.18677 2.07732 1.93757 2.26824 2.30063 1.86931 2.11325 3.14158 -0.00032 0.00068 -3.14122 -3.13994 0.00162 0.00106 -3.14056 -3.14128 -0.00113 0.00001 3.14015 3.14125 -0.00029 -0.00031 3.14134 -3.13353 -0.00238 0.00803 3.13918 0.00223 -3.14062 3.13190 -0.01095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.000374 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.398761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 7 8 8 11 2 3 4 5 12 8 11 12 11 9 10 12 1.3945 1.3892 1.0849 1.0865 1.3837 1.4208 1.3724 1.0854 1.0087 1.2079 1.2034 1.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 9 3 3 7 2 2 6 1 1 1 2 2 2 3 3 3 8 8 8 11 11 11 12 12 12 3 4 4 5 12 12 8 11 11 9 10 10 7 12 12 6 11 11 109.2775 131.3141 119.4084 126.3968 107.1353 126.4679 130.6454 105.4704 123.8843 117.3685 117.3425 125.289 119.022 111.0122 129.9626 131.8187 107.1045 121.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 1 1 5 5 1 1 11 11 1 1 8 8 3 3 7 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 11 11 11 2 2 2 2 3 3 3 3 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 5 12 5 12 8 11 8 11 6 11 6 11 9 10 9 10 7 12 7 12 2 6 2 180.0015 -0.0146 0.0448 -179.9714 -179.9097 0.0859 0.053 -179.9514 -179.9801 -0.0633 0.0037 179.9205 179.9654 -0.0211 -0.0295 179.9841 -179.5524 -0.1284 0.4436 179.8676 0.1216 -179.9508 179.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0045997316 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 0.000000 1.394524 0.000000 1.389171 2.270159 0.000000 1.084930 2.262619 2.141726 0.000000 2.218834 1.086485 3.319192 2.756119 0.000000 3.305720 2.257305 3.280070 4.358099 2.753929 0.000000 3.148883 3.205440 2.060135 4.117581 4.235286 2.583646 0.000000 2.553393 3.665236 1.420813 2.850489 4.680692 4.570510 2.670516 0.000000 3.580918 4.482108 2.248472 4.025591 5.552311 4.861188 2.477356 1.207894 0.000000 2.878436 4.209673 2.244412 2.702125 5.096395 5.524252 3.852756 1.203358 2.141609 0.000000 2.197798 2.215645 1.372387 3.221446 3.269049 2.143127 1.008709 2.465029 2.742035 3.518023 0.000000 2.235222 1.383662 2.260842 3.303018 2.209535 1.085412 2.161606 3.619605 4.084492 4.497334 1.370731 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 8.7991718 3.8069234 2.6572702 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 0.000000 1.394524 0.000000 1.389171 2.270159 0.000000 1.084930 2.262619 2.141726 0.000000 2.218834 1.086485 3.319192 2.756119 0.000000 3.305720 2.257305 3.280070 4.358099 2.753929 0.000000 3.148883 3.205440 2.060135 4.117581 4.235286 2.583646 0.000000 2.553393 3.665236 1.420813 2.850489 4.680692 4.570510 2.670516 0.000000 3.580918 4.482108 2.248472 4.025591 5.552311 4.861188 2.477356 1.207894 0.000000 2.878436 4.209673 2.244412 2.702125 5.096395 5.524252 3.852756 1.203358 2.141609 0.000000 2.197798 2.215645 1.372387 3.221446 3.269049 2.143127 1.008709 2.465029 2.742035 3.518023 0.000000 2.235222 1.383662 2.260842 3.303018 2.209535 1.085412 2.161606 3.619605 4.084492 4.497334 1.370731 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 8.7991718 3.8069234 2.6572702 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 open 1 0 1 -251.775805724802 -251.855565988458 -0.079760263656 -251.954083339193 -0.098517350735 -251.957694589852 -0.003611250660 -251.958444573965 -0.000749984113 -251.958863736869 -0.000419162904 -251.959044309562 -0.000180572693 -251.959087818119 -0.000043508557 -251.959098549991 -0.000010731872 -251.959132839297 -0.000034289306 -251.959133153326 -0.000000314029 -251.959133238796 -0.000000085470 -251.959133294663 -0.000000055868 -251.959133332202 -0.000000037538 -251.959133340759 -0.000000008557 -251.959133342199 -0.000000001440 -251.959133342467 -0.000000000268 -251.959133342496 -0.000000000029 -251.959133342500 -0.000000000004 -251.959133342502 -0.000000000002 -251.959133343 20 0.7760 2.493061342237e+02 -1.015620354525e+03 2.983716507606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1486882922 LenY= 1486868081 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7760 1 2 3 4 5 6 7 8 9 10 11 12 C C N H H H H B H H N C 13 13 14 1 1 1 1 11 1 1 14 13 0.08000 -0.04571 -0.06717 -0.00651 0.00163 -0.00530 -0.00304 0.04967 -0.00562 -0.00565 0.05008 0.05675 89.93515 -51.38667 -21.70283 -29.09947 7.28314 -23.70360 -13.59160 71.24813 -25.10543 -25.24134 16.18258 63.80242 32.09110 -18.33604 -7.74411 -10.38341 2.59880 -8.45803 -4.84982 25.42310 -8.95824 -9.00674 5.77435 22.76629 29.99914 -17.14075 -7.23928 -9.70654 2.42939 -7.90667 -4.53367 23.76582 -8.37427 -8.41961 5.39793 21.28220 1 2 3 4 5 6 7 8 9 10 11 12 -0.242802 0.066734 0.053831 -0.022488 0.000561 0.001343 -0.010307 -0.106839 -0.008326 -0.005510 -0.206883 -0.188700 -0.234235 0.069269 0.047686 0.024591 0.005059 -0.000173 0.018482 -0.108561 0.008875 0.006375 -0.206914 -0.194252 0.477037 -0.136003 -0.101517 -0.002103 -0.005620 -0.001170 -0.008176 0.215400 -0.000548 -0.000865 0.413797 0.382953 1 2 3 4 5 6 7 8 9 10 11 12 0.003735 0.002954 0.001690 0.019892 0.003293 0.027673 -0.016073 -0.000637 -0.016972 0.017600 0.001567 0.005397 0.000166 -0.000127 0.000270 0.000008 -0.000006 -0.000018 0.000064 -0.000285 -0.000009 -0.000004 -0.000748 0.000031 0.000094 -0.000056 0.000349 0.000008 -0.000004 -0.000032 -0.000120 -0.000034 -0.000013 0.000014 0.001753 0.000069 0.9364 -0.3509 -2.0E-4 0.3509 0.9364 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.2442 -0.2328 0.477 -32.77 -31.244 64.014 -11.693 -11.149 22.842 -10.931 -10.422 21.353 1 C 13 6.0E-4 3.0E-4 1.0 0.8349 -0.5503 -4.0E-4 0.5503 0.8349 -6.0E-4 -0.136 0.0648 0.0712 -18.25 8.694 9.556 -6.512 3.102 3.41 -6.088 2.9 3.188 2 C 13 -0.0017 -0.0023 1.0 -0.2489 0.9685 0.0018 0.9685 0.2489 0.0022 -0.1015 0.0473 0.0543 -3.915 1.822 2.093 -1.397 0.65 0.747 -1.306 0.608 0.698 3 N 14 0.9391 -0.3437 -2.0E-4 1.0E-4 -4.0E-4 1.0 0.3437 0.9391 3.0E-4 -0.0298 -0.0021 0.0319 -15.883 -1.122 17.005 -5.667 -0.4 6.068 -5.298 -0.374 5.672 4 H 1 9.0E-4 1.0E-4 1.0 0.8843 -0.4669 -8.0E-4 0.4669 0.8843 -5.0E-4 -0.0056 -0.0012 0.0068 -2.999 -0.628 3.627 -1.07 -0.224 1.294 -1.0 -0.21 1.21 5 H 1 -0.6974 0.7167 4.0E-4 0.0011 6.0E-4 1.0 0.7167 0.6974 -0.0012 -0.0271 -0.0012 0.0283 -14.459 -0.624 15.083 -5.159 -0.223 5.382 -4.823 -0.208 5.031 6 H 1 0.913 0.408 -0.001 -7.0E-4 0.0041 1.0 -0.408 0.913 -0.004 -0.0175 -0.0082 0.0257 -9.331 -4.363 13.693 -3.33 -1.557 4.886 -3.112 -1.455 4.568 7 H 1 0.3132 0.9497 4.0E-4 0.9497 -0.3132 8.0E-4 -9.0E-4 -1.0E-4 1.0 -0.1088 -0.1066 0.2154 -18.623 -18.257 36.88 -6.645 -6.514 13.16 -6.212 -6.09 12.302 8 B 11 0.8521 0.5234 8.0E-4 -8.0E-4 -2.0E-4 1.0 -0.5234 0.8521 -3.0E-4 -0.0188 -5.0E-4 0.0193 -10.006 -0.293 10.298 -3.57 -0.104 3.675 -3.338 -0.098 3.435 9 H 1 0.8124 -0.5831 6.0E-4 -8.0E-4 0.0 1.0 0.5831 0.8124 4.0E-4 -0.0181 -9.0E-4 0.019 -9.681 -0.461 10.142 -3.454 -0.165 3.619 -3.229 -0.154 3.383 10 H 1 -0.7031 0.7111 -0.0028 0.7111 0.7031 -0.0011 -0.0012 0.0028 1.0 -0.2085 -0.2053 0.4138 -8.04 -7.919 15.959 -2.869 -2.826 5.695 -2.682 -2.642 5.324 11 N 14 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT101.400S 2025-06-27T09:59:47.000 -14.52127 -14.51843 -10.34001 -10.32619 -10.30496 -6.83745 -1.15634 -0.93502 -0.89585 -0.72005 -0.70549 -0.70153 -0.57650 -0.55716 -0.55396 -0.52220 -0.49748 -0.47198 -0.40634 -0.39166 -0.36567 -0.19275 0.07747 0.12142 0.13146 0.17619 0.18745 0.20548 0.21140 0.22554 0.24488 0.29187 0.31412 0.31889 0.35564 0.39510 0.41079 0.41906 0.47208 0.48729 0.49510 0.55478 0.55902 0.57123 0.59250 0.61297 0.68064 0.71211 0.74324 0.74861 0.77027 0.78914 0.80427 0.82999 0.84243 0.84892 0.86686 0.95151 0.95688 1.00588 1.02929 1.10318 1.11058 1.14255 1.17167 1.26396 1.27485 1.34084 1.36533 1.37523 1.45486 1.49229 1.50712 1.56857 1.67909 1.71277 1.75066 1.78681 1.80185 1.81542 1.84040 1.88631 1.91864 1.97215 2.00008 2.00486 2.00902 2.06621 2.07658 2.11201 2.18905 2.18956 2.22160 2.25247 2.33001 2.39044 2.42464 2.42518 2.49157 2.67619 2.68976 2.69697 2.74640 2.78156 2.80937 2.84312 2.84995 2.91050 3.05129 3.09018 3.18463 3.50866 3.52701 3.67203 -14.52289 -14.51517 -10.33589 -10.32090 -10.30687 -6.83455 -1.15233 -0.92847 -0.88985 -0.70949 -0.70110 -0.69564 -0.56867 -0.54985 -0.54368 -0.52036 -0.49319 -0.46740 -0.40329 -0.36623 -0.34302 0.03044 0.10806 0.13337 0.14006 0.17783 0.18956 0.20712 0.21266 0.22853 0.24914 0.29527 0.31703 0.32060 0.35900 0.39599 0.41366 0.44843 0.47506 0.49184 0.49666 0.55986 0.56632 0.58102 0.59859 0.63151 0.68573 0.71768 0.74431 0.75436 0.77522 0.79255 0.80692 0.83399 0.85388 0.85437 0.86955 0.95335 0.95939 1.00723 1.05152 1.10463 1.11223 1.16266 1.17231 1.26615 1.28283 1.35088 1.36779 1.38268 1.46651 1.50016 1.51830 1.57345 1.68196 1.71612 1.75634 1.78782 1.80858 1.82176 1.84065 1.88997 1.93048 1.98424 2.00621 2.00958 2.01587 2.06921 2.08877 2.11478 2.19061 2.19783 2.22541 2.26284 2.33565 2.39379 2.42720 2.43201 2.49987 2.67978 2.69384 2.70565 2.74861 2.78244 2.82069 2.84932 2.85594 2.91390 3.05437 3.09331 3.18934 3.51118 3.52958 3.67531 2-A. -9.28287089e-01 -5.30692898e-01 3.62531550e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3595 -1.3489 0.0092 2.7178 -40.0297 -29.7617 -39.5949 0.0559 -0.0008 -0.0221 -3.5676 6.7004 -3.1328 0.0559 -0.0008 -0.0221 -37.1490 -9.6020 -0.0039 -6.3021 -1.4113 -0.0064 -2.0068 -1.7269 0.0428 -0.0073 -505.0213 -165.8475 -42.9830 0.9023 -0.0441 0.4202 -0.0899 -0.0084 -0.0121 -106.5982 -92.8021 -44.6355 -0.0025 0.0061 0.1818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -251.9591333 0.77596 0. 0.75041 6.591E-9 1.379E-5 -2.6524116,4.9816017,-2.3291902,0.0415277,-0.0006171,-0.0164139 C01 [X(C3H6B1N2)] -0.9282869 -0.5306931 0.0036253 -0.000016238 0.000024282 0.000005551 0.000000854 0.000019918 0.000003511 0.000004606 -0.000041345 0.000006059 0.000007544 -0.000006484 -0.000006484 -0.000008865 -0.000010882 0.000000407 -0.000006156 0.000001636 -0.000001330 -0.000006720 0.000011968 0.000015001 0.000028573 -0.000001622 0.000004370 -0.000002096 0.000004751 -0.000004555 -0.000008667 0.000012427 0.000001051 0.000006494 0.000013842 -0.000028397 0.000000670 -0.000028492 0.000004816 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 30 C1[X(C3H6BN2)] 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 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 14 1 1 1 1 11 1 1 14 12 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 0 0 2 1 1 1 1 3 1 1 2 0 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_rad_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 7 8 8 11 2 3 4 5 12 8 11 12 11 9 10 12 1.3945 1.3892 1.0849 1.0865 1.3837 1.4208 1.3724 1.0854 1.0087 1.2079 1.2034 1.3707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 8 3 3 9 3 3 7 2 2 6 1 1 1 2 2 2 3 3 3 8 8 8 11 11 11 12 12 12 3 4 4 5 12 12 8 11 11 9 10 10 7 12 12 6 11 11 109.2775 131.3141 119.4084 126.3968 107.1353 126.4679 130.6454 105.4704 123.8843 117.3685 117.3425 125.289 119.022 111.0122 129.9626 131.8187 107.1045 121.0767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 2 2 4 4 1 1 5 5 1 1 11 11 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 11 11 11 11 2 2 2 2 3 3 3 3 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 5 12 5 12 8 11 8 11 6 11 6 11 9 10 9 10 7 12 7 12 2 6 2 6 -179.9985 -0.0146 0.0448 -179.9714 -179.9097 0.0859 0.053 -179.9514 -179.9801 -0.0633 0.0037 179.9205 179.9654 -0.0211 -0.0295 179.9841 -179.5524 -0.1284 0.4436 179.8676 0.1216 -179.9508 179.4645 -0.6079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00068 0.00863 0.00912 0.01084 0.01636 0.01951 0.02876 0.03705 0.04770 0.08207 0.09301 0.10289 0.10438 0.11019 0.11549 0.15476 0.22901 0.24064 0.24554 0.25253 0.29072 0.33171 0.37995 0.38440 0.38567 0.40791 0.42261 0.46685 0.49560 0.51193 Angle between quadratic step and forces= 76.85 degrees. 1 2 3 0.00128778 0.00000456 0.00000000 0.00000717 0.00000480 0.00000480 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63527 2.62515 2.05022 2.05316 2.61474 2.68495 2.59344 2.05113 1.90618 2.28259 2.27402 2.59031 1.90725 2.29186 2.08407 2.20604 1.86986 2.20728 2.28019 1.84081 2.16219 2.04847 2.04801 2.18671 2.07733 1.93753 2.26828 2.30067 1.86933 2.11319 -3.14157 -0.00026 0.00078 -3.14109 -3.14002 0.00150 0.00093 -3.14074 -3.14125 -0.00111 0.00006 3.14021 3.14099 -0.00037 -0.00051 3.14131 -3.13378 -0.00224 0.00774 3.13928 0.00212 -3.14073 3.13225 -0.01061 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00004 0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00013 -0.00012 0.00013 -0.00000 -0.00013 -0.00018 -0.00000 0.00018 0.00006 -0.00019 0.00013 -0.00001 0.00001 -0.00012 -0.00008 -0.00000 0.00008 -0.00001 -0.00029 0.00020 -0.00008 0.00158 0.00156 0.00140 0.00137 0.00010 -0.00111 -0.00018 -0.00139 -0.00011 -0.00007 -0.00008 -0.00004 0.00792 -0.00230 0.00789 -0.00232 0.00216 0.00111 -0.00949 -0.01054 -0.00001 0.00008 -0.00001 0.00000 0.00004 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00013 -0.00012 0.00013 -0.00000 -0.00013 -0.00018 0.00000 0.00018 0.00006 -0.00019 0.00013 -0.00003 0.00000 -0.00014 -0.00008 0.00000 0.00008 -0.00001 -0.00029 0.00020 -0.00008 0.00158 0.00156 0.00140 0.00137 0.00010 -0.00111 -0.00018 -0.00139 -0.00011 -0.00007 -0.00008 -0.00004 0.00792 -0.00230 0.00789 -0.00232 0.00216 0.00111 -0.00949 -0.01054 2.63526 2.62523 2.05021 2.05316 2.61478 2.68499 2.59340 2.05114 1.90616 2.28256 2.27404 2.59032 1.90724 2.29199 2.08395 2.20617 1.86986 2.20716 2.28001 1.84081 2.16237 2.04852 2.04782 2.18684 2.07730 1.93753 2.26814 2.30059 1.86933 2.11327 -3.14158 -0.00055 0.00098 -3.14117 -3.13843 0.00306 0.00232 -3.13937 -3.14115 -0.00221 -0.00012 3.13882 3.14088 -0.00044 -0.00059 3.14128 -3.12586 -0.00454 0.01563 3.13696 0.00429 -3.13962 3.12275 -0.02115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.006383 0.001288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.753381e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 120 A 114 A 114 192 120 22 21 215.9880359297 12 12 12 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 -0.0045997316 0.000000 1.394524 0.000000 1.389171 2.270159 0.000000 1.084930 2.262619 2.141726 0.000000 2.218834 1.086485 3.319192 2.756119 0.000000 3.305720 2.257305 3.280070 4.358099 2.753929 0.000000 3.148883 3.205440 2.060135 4.117581 4.235286 2.583646 0.000000 2.553393 3.665236 1.420813 2.850489 4.680692 4.570510 2.670516 0.000000 3.580918 4.482108 2.248472 4.025591 5.552311 4.861188 2.477356 1.207894 0.000000 2.878436 4.209673 2.244412 2.702125 5.096395 5.524252 3.852756 1.203358 2.141609 0.000000 2.197798 2.215645 1.372387 3.221446 3.269049 2.143127 1.008709 2.465029 2.742035 3.518023 0.000000 2.235222 1.383662 2.260842 3.303018 2.209535 1.085412 2.161606 3.619605 4.084492 4.497334 1.370731 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 8.7991718 3.8069234 2.6572702 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -251.959133342503 -251.959133343 1 0.7760 2.493061347008e+02 -1.015620352865e+03 2.983716486240e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1486882922 LenY= 1486868081 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. 0.7760 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3577 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=98050067. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.02D-14 2.56D-09 XBig12= 1.05D+02 7.32D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.02D-14 2.56D-09 XBig12= 7.36D+00 6.14D-01. 36 vectors produced by pass 2 Test12= 1.02D-14 2.56D-09 XBig12= 2.56D-01 1.25D-01. 36 vectors produced by pass 3 Test12= 1.02D-14 2.56D-09 XBig12= 4.84D-03 2.00D-02. 36 vectors produced by pass 4 Test12= 1.02D-14 2.56D-09 XBig12= 3.70D-05 1.06D-03. 36 vectors produced by pass 5 Test12= 1.02D-14 2.56D-09 XBig12= 2.82D-07 6.77D-05. 36 vectors produced by pass 6 Test12= 1.02D-14 2.56D-09 XBig12= 2.98D-09 6.87D-06. 20 vectors produced by pass 7 Test12= 1.02D-14 2.56D-09 XBig12= 2.18D-11 6.04D-07. 3 vectors produced by pass 8 Test12= 1.02D-14 2.56D-09 XBig12= 1.61D-13 6.59D-08. 2 vectors produced by pass 9 Test12= 1.02D-14 2.56D-09 XBig12= 1.27D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 277 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.385 1.979 61.891 0.017 -0.010 31.792 92.869 2.692 69.453 0.007 -0.003 36.896 1 2 3 4 5 6 7 8 9 10 11 12 C C N H H H H B H H N C 13 13 14 1 1 1 1 11 1 1 14 13 0.08000 -0.04571 -0.06717 -0.00651 0.00163 -0.00530 -0.00304 0.04967 -0.00562 -0.00565 0.05008 0.05675 89.93529 -51.38681 -21.70282 -29.09951 7.28319 -23.70362 -13.59157 71.24804 -25.10538 -25.24130 16.18252 63.80249 32.09115 -18.33609 -7.74411 -10.38343 2.59882 -8.45804 -4.84981 25.42307 -8.95823 -9.00672 5.77433 22.76632 29.99918 -17.14079 -7.23928 -9.70655 2.42941 -7.90668 -4.53366 23.76579 -8.37425 -8.41959 5.39791 21.28222 1 2 3 4 5 6 7 8 9 10 11 12 -0.242802 0.066734 0.053831 -0.022488 0.000561 0.001343 -0.010307 -0.106839 -0.008326 -0.005510 -0.206883 -0.188700 -0.234235 0.069269 0.047686 0.024591 0.005059 -0.000173 0.018482 -0.108561 0.008875 0.006375 -0.206914 -0.194252 0.477037 -0.136003 -0.101517 -0.002103 -0.005620 -0.001170 -0.008176 0.215400 -0.000548 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2.981 25.693 59.369 13.789 6.756 1 0.662 1.765 1.738 2 0.726 1.577 1.171 3 0.824 1.324 0.746 4 0.918 1.113 0.520 5 0.958 1.032 0.450 0.479817e-29 -29.318925 -67.509319 0.146260e+14 13.165127 30.313825 0.909118e-42 -42.041380 -96.803855 1 0.784535e+00 -0.105388 -0.242664 2 0.529037e+00 -0.276514 -0.636697 3 0.362234e+00 -0.441011 -1.015465 4 0.276009e+00 -0.559076 -1.287320 5 0.249016e+00 -0.603774 -1.390240 0.277122e+01 0.442671 1.019289 1 0.143032e+01 0.155433 0.357898 2 0.122793e+01 0.089173 0.205329 3 0.111742e+01 0.048218 0.111027 4 0.107112e+01 0.029839 0.068707 5 0.105858e+01 0.024723 0.056926 0.200000e+01 0.301030 0.693147 0.286869e+08 7.457683 17.171950 0.919903e+05 4.963742 11.429439 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3595 -1.3489 0.0092 2.7178 -40.0297 -29.7617 -39.5949 0.0559 -0.0008 -0.0221 -3.5676 6.7004 -3.1328 0.0559 -0.0008 -0.0221 -37.1490 -9.6020 -0.0039 -6.3021 -1.4113 -0.0064 -2.0068 -1.7269 0.0428 -0.0073 -505.0213 -165.8475 -42.9830 0.9023 -0.0441 0.4202 -0.0899 -0.0084 -0.0121 -106.5982 -92.8021 -44.6355 -0.0025 0.0061 0.1818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -251.9591333 0.77596 0. 0.75041 2.095E-9 1.379E-5 0.0923631 0.0974435 -251.8616898 -251.8607456 -251.8953921 -2.6524111,4.9816018,-2.3291907,0.0415282,-0.0006171,-0.0164139 C01 [X(C3H6B1N2)] -0.9282872 -0.5306934 0.0036253 -0.4587024 -0.1757951 -0.0001504 0.7094569 -0.0790486 0.0004436 -0.0007869 0.0008789 -0.1381182 0.2194228 0.1734221 -0.0004507 0.1517895 0.1425479 -0.0004527 0.0005336 -0.0003685 -0.1674801 0.9794321 0.0802599 0.0016419 0.0299153 -0.0599109 0.0010387 0.0021015 0.0009009 -0.0674181 0.0306695 -0.0430517 0.0000182 -0.0012013 0.0593105 0.0000435 0.0003649 -0.0001894 0.1801985 0.0284901 0.0537366 0.0000396 0.0599484 0.0892629 -0.0000302 -0.0000651 -0.0000486 0.1545649 0.0716118 -0.0233395 0.0001258 -0.0217394 0.0497993 0.0000222 -0.0006954 -0.0006618 0.1843561 0.0919788 -0.0154827 -0.000226 0.0157942 0.3120333 0.0000754 0.0025337 0.0027896 0.3211909 -0.1594294 -0.039157 -0.00036 0.0641228 0.5184275 0.0002721 -0.0003095 0.0001302 -0.0502626 -0.1364789 0.0074539 0.000036 0.1789432 -0.2799628 0.0000808 0.0001093 0.0001289 -0.0409909 -0.1503341 -0.0121457 -0.0000185 -0.1647939 -0.2372002 -0.000154 -0.0001878 -0.0001338 -0.0377721 -0.0640886 0.4375788 0.0009241 -0.7971291 -0.5326989 -0.0027343 -0.0073871 -0.0072171 -0.1909929 -0.4525715 -0.4434795 -0.00158 -0.2251064 0.01744 0.001395 0.0037888 0.0037907 -0.1472756 109.3847051|1.9791365|61.8912623|0.0172183|-0.0095908|31.7924066 -0.000016231 0.000024303 0.000005551 0.000000829 0.000019892 0.000003511 0.000004605 -0.000041368 0.000006059 0.000007550 -0.000006468 -0.000006484 -0.000008875 -0.000010873 0.000000407 -0.000006143 0.000001649 -0.000001330 -0.000006718 0.000011972 0.000015001 0.000028606 -0.000001626 0.000004370 -0.000002098 0.000004753 -0.000004555 -0.000008666 0.000012432 0.000001051 0.000006468 0.000013834 -0.000028397 0.000000675 -0.000028502 0.000004816 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C3H6BN2)] 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 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; chk=NN_rad_2.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 12 12 14 1 1 1 1 11 1 1 14 12 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 0 0 2 1 1 1 1 3 1 1 2 0 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_rad_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 270 A 270 408 306 22 21 215.9880359297 12 12 12 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 -0.0045997316 0.000000 1.394524 0.000000 1.389171 2.270159 0.000000 1.084930 2.262619 2.141726 0.000000 2.218834 1.086485 3.319192 2.756119 0.000000 3.305720 2.257305 3.280070 4.358099 2.753929 0.000000 3.148883 3.205440 2.060135 4.117581 4.235286 2.583646 0.000000 2.553393 3.665236 1.420813 2.850489 4.680692 4.570510 2.670516 0.000000 3.580918 4.482108 2.248472 4.025591 5.552311 4.861188 2.477356 1.207894 0.000000 2.878436 4.209673 2.244412 2.702125 5.096395 5.524252 3.852756 1.203358 2.141609 0.000000 2.197798 2.215645 1.372387 3.221446 3.269049 2.143127 1.008709 2.465029 2.742035 3.518023 0.000000 2.235222 1.383662 2.260842 3.303018 2.209535 1.085412 2.161606 3.619605 4.084492 4.497334 1.370731 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.85650000000001 AuxInfo=1/0/N:2,12,1,8,11,3/CRV:1.3,2.3,3.3/rA:12nC3C3NHHHHBHHNC3/rB:s1;s1;s1;s2;;;s3;s8;s8;s3s7;s2s6s11;/rC:-.1126,1.1478,-.0003;-1.4279,.6845,.0005;.7556,.0634,-.0005;.2922,2.1544,-.0002;-2.3265,1.2952,.0007;-2.1528,-1.4533,.0008;.3802,-1.9623,.0049;2.1756,.0147,.0005;2.6938,-1.0764,.0008;2.7646,1.064,.0013;-.0481,-1.0491,-.0017;-1.3731,-.6981,.0005; 8.7991718 3.8069234 2.6572702 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= 305 305 305 305 305 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -252.103468210793 -252.134987609342 -0.031519398549 -252.232676828020 -0.097689218678 -252.232952635654 -0.000275807634 -252.232980741347 -0.000028105693 -252.232984175543 -0.000003434196 -252.232984464329 -0.000000288786 -252.232984527526 -0.000000063197 -252.232984551206 -0.000000023680 -252.232984560270 -0.000000009065 -252.232984562722 -0.000000002452 -252.232984563180 -0.000000000457 -252.232984563248 -0.000000000068 -252.232984563278 -0.000000000030 -252.232984563286 -0.000000000009 -252.232984563 15 0.7756 2.508477858634e+02 -1.017695963586e+03 2.986317569608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670058 LenY= 1572575981 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. 0.7756 1 2 3 4 5 6 7 8 9 10 11 12 C C N H H H H B H H N C 13 13 14 1 1 1 1 11 1 1 14 13 0.02861 -0.02508 -0.04270 -0.00649 0.00154 -0.00542 -0.00311 0.01595 -0.00612 -0.00615 0.02152 0.01706 32.15824 -28.19298 -13.79531 -28.98785 6.87912 -24.23261 -13.91297 22.87453 -27.35228 -27.47111 6.95321 19.17887 11.47486 -10.05996 -4.92251 -10.34358 2.45464 -8.64680 -4.96449 8.16220 -9.75997 -9.80238 2.48108 6.84350 10.72684 -9.40417 -4.60162 -9.66930 2.29463 -8.08313 -4.64087 7.63012 -9.12374 -9.16338 2.31934 6.39738 1 2 3 4 5 6 7 8 9 10 11 12 -0.249111 0.067226 0.055680 -0.022777 0.000534 -0.000207 -0.010475 -0.110002 -0.009019 -0.006194 -0.218503 -0.193606 -0.240638 0.069417 0.048991 0.023151 0.005294 -0.001036 0.017383 -0.114468 0.008130 0.005791 -0.218853 -0.199131 0.489749 -0.136643 -0.104671 -0.000374 -0.005828 0.001243 -0.006908 0.224470 0.000889 0.000403 0.437355 0.392737 1 2 3 4 5 6 7 8 9 10 11 12 0.003348 0.003122 0.001199 0.019819 0.003144 0.027234 -0.015774 -0.000708 -0.016684 0.017359 0.001721 0.004982 0.000173 -0.000127 0.000292 0.000006 -0.000006 -0.000020 0.000053 -0.000309 -0.000010 -0.000006 -0.000779 -0.000009 0.000103 -0.000056 0.000378 0.000004 -0.000003 -0.000035 -0.000088 -0.000035 -0.000015 0.000013 0.001785 0.000098 0.9446 -0.3282 -2.0E-4 0.3282 0.9446 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.2503 -0.2395 0.4897 -33.584 -32.135 65.72 -11.984 -11.467 23.45 -11.203 -10.719 21.922 1 C 13 6.0E-4 3.0E-4 1.0 0.8158 -0.5783 -4.0E-4 0.5783 0.8158 -6.0E-4 -0.1366 0.065 0.0716 -18.336 8.724 9.612 -6.543 3.113 3.43 -6.116 2.91 3.206 2 C 13 -0.0018 -0.0024 1.0 -0.1714 0.9852 0.0021 0.9852 0.1714 0.0022 -0.1047 0.0488 0.0559 -4.037 1.881 2.156 -1.44 0.671 0.769 -1.347 0.628 0.719 3 N 14 0.9373 -0.3485 -1.0E-4 1.0E-4 -2.0E-4 1.0 0.3485 0.9373 2.0E-4 -0.0301 -4.0E-4 0.0305 -16.085 -0.199 16.284 -5.739 -0.071 5.811 -5.365 -0.066 5.432 4 H 1 9.0E-4 0.0 1.0 0.8954 -0.4452 -8.0E-4 0.4452 0.8954 -5.0E-4 -0.0058 -0.001 0.0069 -3.109 -0.549 3.659 -1.11 -0.196 1.305 -1.037 -0.183 1.22 5 H 1 -0.7017 0.7125 4.0E-4 0.0014 8.0E-4 1.0 0.7125 0.7017 -0.0015 -0.0279 0.0012 0.0266 -14.864 0.663 14.201 -5.304 0.237 5.067 -4.958 0.221 4.737 6 H 1 0.9116 0.4111 -0.0011 -3.0E-4 0.0034 1.0 -0.4111 0.9116 -0.0033 -0.0176 -0.0069 0.0245 -9.385 -3.686 13.071 -3.349 -1.315 4.664 -3.131 -1.23 4.36 7 H 1 0.153 0.9882 2.0E-4 0.9882 -0.153 9.0E-4 -9.0E-4 -1.0E-4 1.0 -0.1146 -0.1099 0.2245 -19.617 -18.815 38.433 -7.0 -6.714 13.714 -6.544 -6.276 12.82 8 B 11 0.8536 0.521 8.0E-4 -9.0E-4 -1.0E-4 1.0 -0.521 0.8536 -4.0E-4 -0.0192 9.0E-4 0.0183 -10.245 0.474 9.771 -3.656 0.169 3.487 -3.418 0.158 3.259 9 H 1 0.8143 -0.5804 7.0E-4 -8.0E-4 0.0 1.0 0.5804 0.8143 4.0E-4 -0.0186 4.0E-4 0.0182 -9.906 0.215 9.691 -3.535 0.077 3.458 -3.304 0.072 3.233 10 H 1 -0.67 0.7424 -0.0028 0.7424 0.67 -9.0E-4 -0.0012 0.0027 1.0 -0.2204 -0.2169 0.4374 -8.501 -8.367 16.868 -3.033 -2.986 6.019 -2.836 -2.791 5.627 11 N 14 PT849.500S 2025-06-27T10:01:40.000 -14.51479 -14.50896 -10.32928 -10.31637 -10.29431 -6.82580 -1.16354 -0.94400 -0.90251 -0.72689 -0.70840 -0.70245 -0.57757 -0.55743 -0.55356 -0.52381 -0.49738 -0.47473 -0.40933 -0.39188 -0.36667 -0.19463 0.06491 0.10546 0.10909 0.14593 0.14943 0.16191 0.16505 0.16872 0.18816 0.21109 0.23953 0.24066 0.24560 0.25933 0.28059 0.29538 0.30088 0.32863 0.33033 0.38031 0.38505 0.39531 0.40405 0.42153 0.42778 0.43413 0.46288 0.47894 0.49397 0.51209 0.51525 0.53069 0.53228 0.53808 0.55607 0.56922 0.58710 0.59178 0.66108 0.67444 0.69024 0.69381 0.73249 0.73474 0.75524 0.77579 0.79372 0.79791 0.82925 0.83666 0.85043 0.86312 0.92317 0.94037 0.96381 0.97568 0.98888 1.00969 1.02665 1.04029 1.05948 1.06050 1.11791 1.12025 1.14660 1.15558 1.17168 1.18789 1.21741 1.26785 1.27844 1.31456 1.31613 1.33071 1.34131 1.36472 1.36866 1.37398 1.37651 1.42635 1.47814 1.51361 1.51728 1.52354 1.54987 1.58673 1.60851 1.62553 1.63167 1.67738 1.71202 1.71441 1.74262 1.76793 1.79422 1.84655 1.86404 1.90248 1.93640 1.94914 1.97336 2.02021 2.04887 2.09203 2.10121 2.11570 2.11779 2.16154 2.16833 2.22607 2.24458 2.25605 2.28181 2.31073 2.36618 2.36836 2.43157 2.49027 2.51775 2.54908 2.62757 2.65162 2.66638 2.68190 2.71327 2.74973 2.76720 2.79109 2.82602 2.87344 2.87518 2.88399 2.99776 3.00334 3.01582 3.05397 3.06551 3.08794 3.08960 3.13926 3.14401 3.15958 3.21260 3.22772 3.23388 3.24762 3.25884 3.27586 3.32388 3.34856 3.35345 3.42074 3.42234 3.43112 3.45667 3.46410 3.52788 3.56955 3.57343 3.61229 3.63934 3.66469 3.67298 3.69188 3.71630 3.74645 3.75081 3.79894 3.81377 3.82294 3.87923 3.88558 3.89762 3.92777 3.95576 3.96661 3.98542 3.99493 3.99685 4.06287 4.07743 4.09287 4.09932 4.18564 4.21885 4.26598 4.27329 4.29442 4.30787 4.31836 4.35623 4.36736 4.37406 4.42574 4.46018 4.50139 4.51457 4.54772 4.56836 4.59999 4.64273 4.64435 4.70769 4.72309 4.74548 4.77149 4.77397 4.80133 4.85829 4.90589 4.93021 4.97793 4.99986 5.02460 5.02836 5.05086 5.07415 5.13735 5.19098 5.23648 5.27193 5.28377 5.32470 5.33922 5.34928 5.43908 5.48089 5.54294 5.60915 5.64315 5.68942 5.80396 5.81269 5.82799 5.96225 6.03125 6.14080 6.26318 6.34227 6.82989 6.93559 7.15626 16.04692 23.01484 23.41899 23.63173 32.68908 32.97145 -14.51632 -14.50568 -10.32533 -10.31128 -10.29610 -6.82316 -1.15961 -0.93757 -0.89658 -0.71491 -0.70524 -0.69670 -0.56957 -0.54966 -0.54428 -0.52189 -0.49329 -0.47038 -0.40649 -0.36681 -0.34422 0.02479 0.08962 0.10687 0.12445 0.14703 0.14985 0.16311 0.16609 0.16899 0.19086 0.21359 0.24384 0.24651 0.26073 0.26250 0.28172 0.30124 0.30211 0.33180 0.33693 0.38479 0.38642 0.39910 0.40674 0.42723 0.43634 0.43730 0.46513 0.48306 0.49676 0.51501 0.52315 0.53420 0.53722 0.54023 0.55821 0.57200 0.59113 0.59473 0.66187 0.67586 0.69201 0.69698 0.73584 0.74236 0.76101 0.77823 0.79340 0.80242 0.83056 0.84235 0.85060 0.86473 0.92481 0.94163 0.97461 0.97715 0.99157 1.01364 1.03051 1.04034 1.06113 1.06218 1.12054 1.12904 1.14829 1.15953 1.17408 1.18996 1.22144 1.27299 1.28104 1.31538 1.32292 1.33156 1.34361 1.36652 1.37180 1.37551 1.38210 1.42891 1.48849 1.51561 1.51756 1.53812 1.55329 1.58993 1.61262 1.63587 1.64064 1.69223 1.71640 1.72471 1.74647 1.77108 1.79583 1.85138 1.87122 1.90629 1.94198 1.96807 1.98325 2.02439 2.05637 2.11169 2.11310 2.12398 2.13502 2.17290 2.17432 2.23229 2.25324 2.26128 2.28806 2.31725 2.37927 2.38233 2.43697 2.49478 2.52638 2.55495 2.63542 2.65775 2.67040 2.68696 2.72099 2.75384 2.77169 2.79615 2.83081 2.87777 2.88255 2.88746 3.00541 3.00741 3.02155 3.06387 3.06824 3.09383 3.09743 3.14064 3.14889 3.17157 3.21691 3.23327 3.23561 3.25645 3.26352 3.27917 3.32979 3.35368 3.35933 3.42460 3.42713 3.43276 3.46033 3.46937 3.53178 3.57526 3.57767 3.61408 3.64157 3.66667 3.67601 3.69505 3.71853 3.75105 3.75725 3.80130 3.81603 3.82756 3.88280 3.88701 3.89901 3.92982 3.95863 3.96753 3.98589 3.99634 3.99787 4.06364 4.07872 4.09455 4.10052 4.18716 4.21980 4.27037 4.27413 4.29580 4.31218 4.31976 4.36179 4.36799 4.37685 4.42608 4.46161 4.50805 4.51501 4.55503 4.57073 4.60158 4.64537 4.64754 4.71011 4.72555 4.75071 4.77630 4.78017 4.80454 4.86615 4.90708 4.93179 4.97916 5.00644 5.02648 5.03015 5.05337 5.07652 5.14102 5.19297 5.23819 5.27935 5.28632 5.32634 5.34310 5.35073 5.44253 5.48366 5.54491 5.61194 5.64646 5.69308 5.81036 5.81657 5.82994 5.96427 6.03239 6.14203 6.26547 6.34425 6.83210 6.93828 7.15831 16.05336 23.01673 23.42574 23.63416 32.69010 32.97248 2-A. -2.2989 -1.2785 0.0085 2.6305 -40.0098 -29.9257 -40.0582 -0.0089 -0.0005 -0.0219 -3.3452 6.7389 -3.3936 -0.0089 -0.0005 -0.0219 -36.9780 -9.3551 -0.0075 -6.7175 -1.3652 -0.0075 -1.9305 -1.6483 0.0444 -0.0081 -508.2311 -168.3247 -46.8446 0.3398 -0.0440 0.3768 -0.0948 -0.0078 -0.0104 -108.3677 -95.5748 -46.5137 -0.0010 0.0072 0.0823 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON210 GRUFOR 2025-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-252.2329846 S2=0.775631 S2-1=0. S2A=0.750407 RMSD=5.317e-09 Dipole=-0.9044592,-0.5029853,0.003355 Quadrupole=-2.4871085,5.0101858,-2.5230773,-0.0066023,-0.0003422,-0.0162606 PG=C01 [X(C3H6B1N2)] 0 -0.112601 1.147787 -0.000331 0 -1.427917 0.684494 0.00048 0 0.755613 0.063351 -0.000451 0 0.292247 2.154351 -0.000223 0 -2.326534 1.29518 0.000734 0 -2.152779 -1.453262 0.000755 0 0.380224 -1.962287 0.004899 0 2.175591 0.014654 0.000537 0 2.693782 -1.07644 0.000808 0 2.764615 1.063997 0.001288 0 -0.048115 -1.049064 -0.001691 0 -1.373148 -0.698084 0.000527