Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 37 38 200 (5D, 7F) def2SVP 60 60 C1[X(C6H12BN2O)] C1[X(C6H12BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.88799999999999 0 2 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.3709,-1.3578,.6766;-1.6195,.113,-1.0582;-.9294,.133,2.2388;-1.8938,-2.0408,-1.2539;-1.2611,.9039,.1661;-1.3612,2.1829,.3411;-.854,2.8966,-.7683;-.4709,2.6429,1.3604;1.9511,1.7205,-.3509;.8586,1.8932,-1.179;1.5557,2.6543,.5125;1.8431,.5948,.1435;2.2515,.4653,1.1675;1.6615,-.5093,-.5233;2.0284,-1.7374,.0739;1.4334,-1.9136,.9928;1.7792,-2.5195,-.652;3.1014,-1.7779,.2864;-1.3912,-2.304,1.2115;-1.5908,.4888,-2.0726;-1.1364,-.144,1.2012;-1.6232,-1.2915,-.6575; /NFS_R1/Quicomp/gaussian/g16/g16 Output=NC_OMe_add1.log chk=NC_OMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 -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 1 1 1 2 2 2 3 4 5 5 6 6 7 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 10 10 11 12 13 14 15 16 17 18 1.0871 1.3429 1.3594 1.501 1.0821 1.4605 1.0937 0.9952 1.2948 1.4782 1.4134 1.4294 2.0269 1.3817 1.3319 1.2342 1.1099 1.3026 1.414 1.1088 1.0958 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 21 5 5 20 2 2 6 5 5 7 6 10 10 11 7 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 7 9 9 9 10 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 8 10 11 12 12 9 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 126.7091 121.462 111.815 125.1215 106.4682 126.2424 127.755 102.5776 127.7451 111.4072 111.4772 100.0058 102.2539 93.7956 106.5557 110.7159 127.482 116.3498 125.4636 115.1282 118.9303 110.4198 106.3262 111.6258 108.2703 111.0505 108.9693 129.2359 110.6427 120.0476 108.4066 127.0037 124.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 21 21 2 2 6 6 5 8 6 11 12 10 10 11 11 9 13 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 9 9 9 9 9 9 12 12 14 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 21 21 21 21 7 7 10 10 10 12 12 12 12 14 14 15 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 7 8 1 3 1 3 10 10 9 7 7 13 14 13 14 15 15 16 17 18 -0.304 -177.1258 178.3458 1.524 175.8414 3.8569 -2.8897 -174.8741 28.8339 -166.1332 -167.0866 -2.0538 3.0427 175.3163 166.8907 -20.8356 -45.9274 -156.7085 152.6614 41.8803 0.4383 -176.7181 165.4732 -11.6832 -43.5697 74.3676 -60.7452 -13.6161 99.3115 -148.44 52.3891 -47.7054 153.1236 157.3727 -2.021 62.1267 179.3608 -61.9215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 200 A 334 210 524.8703512271 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 69 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00108 0.00196 0.00329 0.00407 0.00536 0.00801 0.01233 0.01272 0.01537 0.01829 0.02088 0.02271 0.02820 0.02869 0.03906 0.04107 0.04613 0.07136 0.08076 0.10079 0.10542 0.11717 0.14110 0.15024 0.15777 0.15943 0.15973 0.16001 0.16025 0.16081 0.16085 0.16298 0.20944 0.22021 0.22319 0.23406 0.23924 0.25312 0.26791 0.31963 0.32433 0.32717 0.32804 0.33695 0.34197 0.34277 0.34410 0.35189 0.35940 0.38048 0.40895 0.43315 0.48294 0.48833 0.51977 0.54274 0.57811 0.65039 0.70493 -1.41979874e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.05235 2.56352 2.59007 2.59537 2.05302 2.59773 2.05036 1.90448 2.71663 2.66021 2.28190 2.28243 4.88478 2.06612 2.06013 2.51583 2.07775 2.56124 2.65239 2.08893 2.07309 2.08504 2.26859 2.13714 1.87744 2.18446 1.89058 2.19605 2.23192 1.85442 2.19682 2.05402 2.04787 2.18127 1.57295 2.07763 2.12233 2.08321 2.50527 2.13385 2.14264 2.00604 2.02936 1.94726 1.87384 1.94626 1.89862 1.89834 1.89835 2.27299 1.90168 2.10851 1.90020 2.20475 2.17822 0.00783 -3.14004 -3.13955 -0.00424 3.12243 -0.01331 -0.01391 3.13354 0.12230 -3.01156 3.10506 -0.02880 0.02707 -3.12027 3.00850 -0.13884 0.00959 -3.13944 -3.14116 -0.00700 0.02054 -3.12663 -3.11352 0.02249 -1.08232 2.06733 2.71336 2.67838 -0.45924 3.11576 -0.06692 -0.02184 3.07867 2.73791 -0.44200 0.96965 3.04837 -1.15699 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00002 0.00002 -0.00029 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 -0.00001 0.00000 0.00000 0.00015 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00005 0.00001 -0.00004 -0.00009 -0.00009 0.00001 0.00001 -0.00001 0.00004 0.00009 0.00014 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00015 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00019 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00009 -0.00001 0.00001 0.00000 0.00018 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00015 0.00007 0.00007 -0.00002 -0.00008 0.00013 -0.00000 0.00021 0.00009 0.00008 -0.00002 -0.00003 0.00002 -0.00018 -0.00009 -0.00029 0.00002 0.00005 0.00003 0.00007 0.00003 -0.00004 0.00002 -0.00006 0.00001 -0.00003 -0.00016 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00010 -0.00008 -0.00016 -0.00016 -0.00014 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00047 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00024 -0.00001 0.00001 0.00000 0.00019 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00016 0.00008 0.00007 -0.00002 -0.00008 0.00008 0.00000 0.00016 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00014 0.00000 -0.00015 -0.00000 0.00005 0.00002 0.00007 0.00002 -0.00005 0.00001 -0.00007 0.00003 -0.00002 -0.00014 -0.00014 -0.00014 -0.00001 0.00001 -0.00001 0.00001 -0.00011 -0.00009 -0.00023 -0.00023 -0.00021 2.05236 2.56352 2.59008 2.59537 2.05303 2.59773 2.05036 1.90448 2.71662 2.66022 2.28193 2.28241 4.88431 2.06611 2.06015 2.51583 2.07775 2.56123 2.65239 2.08893 2.07310 2.08504 2.26860 2.13714 1.87743 2.18445 1.89057 2.19606 2.23194 1.85442 2.19680 2.05403 2.04787 2.18127 1.57319 2.07762 2.12234 2.08321 2.50546 2.13384 2.14265 2.00603 2.02938 1.94725 1.87385 1.94626 1.89862 1.89833 1.89836 2.27299 1.90168 2.10850 1.90021 2.20474 2.17822 0.00800 -3.13996 -3.13948 -0.00425 3.12234 -0.01323 -0.01391 3.13370 0.12231 -3.01158 3.10506 -0.02882 0.02708 -3.12042 3.00850 -0.13900 0.00958 -3.13939 -3.14115 -0.00693 0.02057 -3.12668 -3.11351 0.02242 -1.08228 2.06730 2.71322 2.67824 -0.45938 3.11575 -0.06691 -0.02185 3.07867 2.73780 -0.44209 0.96942 3.04814 -1.15721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000872 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.942270e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 4 5 5 6 6 7 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 10 10 11 12 13 14 15 16 17 18 1.0861 1.3566 1.3706 1.3734 1.0864 1.3747 1.085 1.0078 1.4376 1.4077 1.2075 1.2078 2.5849 1.0933 1.0902 1.3313 1.0995 1.3553 1.4036 1.1054 1.097 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 21 5 5 20 2 2 6 5 5 7 6 10 10 11 7 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 7 9 9 9 10 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 8 10 11 12 12 9 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 129.9807 122.4493 107.5691 125.1603 108.322 125.8243 127.8798 106.2503 125.8683 117.6866 117.3345 124.9774 90.1232 119.0395 121.6008 119.3594 143.5416 122.2604 122.764 114.9377 116.2739 111.5697 107.363 111.5128 108.7827 108.7666 108.7677 130.2326 108.958 120.8085 108.8737 126.3228 124.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 21 21 2 2 6 6 5 8 6 11 12 10 10 11 11 9 13 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 9 9 9 9 9 9 12 12 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 21 21 21 21 7 7 10 10 10 12 12 12 12 14 14 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 7 8 1 3 1 3 10 10 9 7 7 13 14 13 14 15 15 16 17 0.4489 -179.911 -179.8828 -0.2427 178.9018 -0.7626 -0.7971 179.5385 7.0075 -172.5498 177.907 -1.6503 1.5508 -178.7785 172.3741 -7.9551 0.5492 -179.8765 -179.9753 -0.4009 1.1771 -179.1428 -178.3917 1.2884 -62.0123 118.4492 155.4639 153.4598 -26.3123 178.5201 -3.834 -1.2513 176.3946 156.8708 -25.3245 55.5571 174.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0153072738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.3709,-1.3578,.6766;-1.6195,.113,-1.0582;-.9294,.133,2.2388;-1.8938,-2.0408,-1.2539;-1.2611,.9039,.1661;-1.3612,2.1829,.3411;-.854,2.8966,-.7684;-.4709,2.6429,1.3604;1.9511,1.7205,-.3509;.8586,1.8932,-1.179;1.5557,2.6543,.5125;1.8431,.5948,.1435;2.2515,.4653,1.1674;1.6615,-.5093,-.5233;2.0284,-1.7374,.0739;1.4334,-1.9136,.9928;1.7792,-2.5195,-.652;3.1014,-1.7779,.2864;-1.3912,-2.304,1.2116;-1.5908,.4887,-2.0726;-1.1364,-.144,1.2012;-1.6232,-1.2915,-.6575; 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2.1721399 0.6089715 0.5707674 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.7782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 -0.02300 0.17820 -0.00223 -0.00190 -0.05696 0.15267 -0.00670 -0.00620 0.00048 0.00006 0.00007 0.00050 0.00002 0.00426 -0.00048 0.00000 0.00005 0.00006 0.00100 -0.00920 0.03019 0.01724 -25.86183 200.33300 -9.95373 -8.47159 -18.40301 218.97760 -29.97048 -27.69900 0.54274 0.25748 0.29465 0.56755 0.10580 -2.58458 -0.54396 0.00719 0.24332 0.25666 4.48161 -41.14182 33.93560 5.56889 -9.22814 71.48380 -3.55174 -3.02287 -6.56665 78.13665 -10.69421 -9.88369 0.19366 0.09188 0.10514 0.20252 0.03775 -0.92224 -0.19410 0.00256 0.08682 0.09158 1.59915 -14.68043 12.10906 1.98712 -8.62658 66.82390 -3.32021 -2.82582 -6.13858 73.04306 -9.99708 -9.23939 0.18104 0.08589 0.09828 0.18932 0.03529 -0.86212 -0.18144 0.00240 0.08116 0.08561 1.49490 -13.72344 11.31970 1.85758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.098000 0.810018 -0.002213 -0.006626 -0.106932 0.146397 -0.001960 0.003918 0.002279 0.003839 0.002808 0.008414 0.002349 0.018878 0.001445 0.000438 0.001341 0.001200 -0.003900 -0.004114 0.138503 0.279122 0.046522 -0.407748 -0.009362 0.014327 0.078807 -0.079602 0.001966 -0.005211 0.000181 -0.000895 -0.000694 -0.004606 -0.001820 -0.009853 -0.000332 0.000135 0.000259 -0.000441 -0.001242 -0.040767 -0.079335 -0.138213 0.051478 -0.402271 0.011575 -0.007701 0.028124 -0.066795 -0.000007 0.001293 -0.002460 -0.002944 -0.002114 -0.003807 -0.000529 -0.009025 -0.001113 -0.000573 -0.001600 -0.000759 0.005142 0.044881 -0.059168 -0.140910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.012798 -0.116719 -0.001018 0.002947 0.028117 -0.029358 0.005271 0.005157 -0.000715 0.004404 0.002268 0.000014 0.000043 0.000152 -0.002003 -0.002131 -0.002019 -0.000945 -0.000184 -0.005069 -0.018249 -0.070503 0.027000 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-2.982 -1.221 4.202 4 H 1 0.9388 -0.1355 -0.3167 0.3044 -0.1041 0.9468 0.1613 0.9853 0.0565 -0.1286 0.0455 0.0831 -4.958 1.753 3.205 -1.769 0.626 1.144 -1.654 0.585 1.069 5 N 14 0.0654 0.9424 -0.3281 0.204 0.3092 0.9288 0.9768 -0.1277 -0.172 -0.0847 -0.0722 0.157 -14.509 -12.366 26.875 -5.177 -4.413 9.59 -4.84 -4.125 8.965 6 B 11 0.5727 0.3094 0.7591 -0.6619 0.7208 0.2056 0.4836 0.6202 -0.6176 -0.0093 -0.0053 0.0146 -4.955 -2.836 7.792 -1.768 -1.012 2.78 -1.653 -0.946 2.599 7 H 1 0.0994 0.7806 -0.6171 0.7631 -0.4578 -0.4561 0.6385 0.4256 0.6412 -0.0119 -0.0046 0.0165 -6.33 -2.451 8.781 -2.259 -0.875 3.133 -2.112 -0.818 2.929 8 H 1 -0.1737 -0.336 0.9257 0.2066 0.9067 0.3678 0.9629 -0.2551 0.0881 -0.003 4.0E-4 0.0025 -0.397 0.057 0.34 -0.142 0.02 0.121 -0.133 0.019 0.113 9 C 13 0.4755 -0.5615 0.6772 -0.2048 0.678 0.706 0.8555 0.4744 -0.2074 -0.005 -0.0019 0.0069 -2.68 -1.004 3.684 -0.956 -0.358 1.314 -0.894 -0.335 1.229 10 H 1 0.0076 -0.4326 0.9015 -0.486 0.7863 0.3814 0.8739 0.441 0.2043 -0.0025 -0.0017 0.0042 -1.342 -0.897 2.239 -0.479 -0.32 0.799 -0.448 -0.299 0.747 11 H 1 -0.0 0.878 -0.4786 -0.0024 0.4786 0.878 1.0 0.0012 0.0021 -0.0049 -0.0035 0.0084 -0.663 -0.466 1.129 -0.237 -0.166 0.403 -0.221 -0.155 0.377 12 C 13 0.0118 0.9982 -0.0582 -0.4053 0.058 0.9124 0.9141 0.0129 0.4052 -0.0018 -0.0012 0.0031 -0.973 -0.657 1.629 -0.347 -0.234 0.581 -0.324 -0.219 0.544 13 H 1 -0.0088 0.9734 0.2289 -0.0146 -0.229 0.9733 0.9999 0.0052 0.0162 -0.0099 -0.009 0.0189 0.716 0.65 -1.367 0.256 0.232 -0.488 0.239 0.217 -0.456 14 O 17 -0.561 -0.4908 0.6666 0.1667 0.7218 0.6717 0.8109 -0.4879 0.3232 -0.0021 -0.0012 0.0033 -0.282 -0.155 0.436 -0.101 -0.055 0.156 -0.094 -0.052 0.146 15 C 13 0.7206 0.5125 -0.467 0.0615 0.6236 0.7793 0.6907 -0.5902 0.4179 -0.0021 -0.0011 0.0032 -1.123 -0.594 1.717 -0.401 -0.212 0.613 -0.374 -0.198 0.573 16 H 1 -0.2458 -0.1968 0.9491 0.5585 0.7715 0.3047 0.7922 -0.605 0.0797 -0.0017 -0.0013 0.0029 -0.89 -0.668 1.558 -0.318 -0.238 0.556 -0.297 -0.223 0.52 17 H 1 -0.4284 -0.6203 0.6571 0.1408 0.6725 0.7266 0.8925 -0.4038 0.2008 -9.0E-4 -8.0E-4 0.0017 -0.483 -0.443 0.926 -0.172 -0.158 0.33 -0.161 -0.148 0.309 18 H 1 0.9757 0.0745 -0.2061 -0.079 0.9968 -0.0137 0.2044 0.0296 0.9784 -0.0043 -0.0012 0.0056 -2.312 -0.657 2.969 -0.825 -0.234 1.059 -0.771 -0.219 0.99 19 H 1 0.1244 0.9369 0.3268 0.9915 -0.1299 -0.0052 -0.0375 -0.3247 0.9451 -0.0532 -0.0034 0.0566 -28.374 -1.829 30.204 -10.125 -0.653 10.777 -9.465 -0.61 10.075 20 H 1 0.1035 0.9837 0.1473 0.1421 -0.1612 0.9766 0.9844 -0.0801 -0.1564 -0.0812 -0.0639 0.1451 -10.901 -8.576 19.477 -3.89 -3.06 6.95 -3.636 -2.861 6.497 21 C 13 -5.82750436e-01 -2.81068233e+00 2.27189811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 1 1 7 5 1 1 6 1 1 6 1 8 6 1 1 1 1 1 6 7 -0.000192962 -0.007500405 0.004581294 0.012994587 -0.021059767 0.066450550 -0.000440152 0.000572983 -0.006341929 -0.002957339 -0.009511885 -0.007728915 -0.037909449 -0.199306271 -0.037433528 0.108476068 0.163996989 0.001919365 -0.041668307 -0.018392560 0.033256523 -0.051735297 -0.014148956 -0.023204918 -0.138953850 0.238349647 -0.057404253 0.081400846 -0.009669891 0.027738172 0.044081699 -0.053055082 -0.049460395 0.045988835 -0.134455398 0.095906684 -0.007431913 -0.007373905 0.002275968 -0.014848547 -0.041295181 -0.020904728 -0.013111382 0.007074155 -0.001489044 0.004603280 0.000395096 -0.001251452 0.000405407 -0.000963746 -0.000425748 0.004542250 0.000602493 0.002503218 0.000970361 -0.001040866 -0.000349884 0.002050347 0.001157790 -0.001384011 -0.001604747 0.034088867 -0.013385470 0.005340266 0.071535889 -0.013867500 0.238349647 0.058526266 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7780 0.7747 0.7717 0.7713 0.7709 0.7713 0.7707 0.7700 0.7703 0.7710 0.7708 0.7706 0.7710 0.7712 0.7712 0.7709 0.7708 0.7709 0.7709 0.7710 0.7710 0.7710 0.7711 0.7710 0.7709 0.7709 0.7709 0.7708 0.7709 0.7709 0.7710 0.7710 0.7711 0.7711 0.7710 0.7709 0.7709 0.7709 0.7709 0.7708 0.7709 0.7709 0.7710 0.7710 0.7710 0.7710 0.7709 0.7709 0.7710 0.7710 0.7709 0.7707 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 0.7708 open 1 1 1 -444.886470655232 -444.886475085961 -0.000004430729 -444.886475379200 -0.000000293239 -444.886475387019 -0.000000007819 -444.886475389466 -0.000000002448 -444.886475389671 -0.000000000205 -444.886475389708 -0.000000000037 -444.886475389720 -0.000000000012 -444.886475389727 -0.000000000007 -444.886475389728 -0.000000000001 -444.886475389729 -0.000000000001 -444.886475390 11 0.7708 4.402012949188e+02 -2.016463860166e+03 6.396715231544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7708 (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 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 -0.02335 0.10381 -0.00223 -0.00197 -0.07219 0.05813 -0.00655 -0.00676 0.00161 0.00001 0.00001 0.00113 -0.00001 -0.00103 0.00002 0.00001 0.00000 -0.00000 0.00104 -0.00813 0.02870 0.01832 -26.24796 116.70009 -9.96097 -8.81601 -23.32357 83.37955 -29.29995 -30.19543 1.80961 0.05922 0.03008 1.27358 -0.06656 0.62156 0.01830 0.04728 0.00515 -0.00609 4.64260 -36.34391 32.26789 5.91828 -9.36592 41.64149 -3.55432 -3.14577 -8.32243 29.75190 -10.45495 -10.77448 0.64571 0.02113 0.01073 0.45445 -0.02375 0.22179 0.00653 0.01687 0.00184 -0.00217 1.65660 -12.96841 11.51399 2.11179 -8.75538 38.92696 -3.32262 -2.94070 -7.77991 27.81242 -9.77341 -10.07211 0.60362 0.01975 0.01003 0.42482 -0.02220 0.20733 0.00610 0.01577 0.00172 -0.00203 1.54860 -12.12302 10.76341 1.97412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.041374 -0.255463 0.006176 -0.013098 0.030269 -0.095468 0.016234 -0.003161 0.003109 0.003032 0.000424 0.003731 0.001713 0.002743 0.002084 0.001338 0.001682 0.001504 0.002882 0.038700 -0.052693 -0.105442 0.032367 -0.224697 -0.002093 0.017025 0.042354 -0.094257 -0.017714 0.006466 -0.002145 -0.001292 -0.001087 -0.001611 -0.001017 -0.000448 -0.000951 -0.000536 -0.000828 -0.000748 0.000329 -0.034278 -0.058975 -0.093105 -0.073742 0.480160 -0.004082 -0.003927 -0.072623 0.189725 0.001480 -0.003305 -0.000964 -0.001739 0.000663 -0.002121 -0.000696 -0.002296 -0.001134 -0.000801 -0.000854 -0.000756 -0.003211 -0.004423 0.111668 0.198547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.013796 0.076903 -0.008790 -0.005291 -0.015475 0.029929 0.008885 -0.021089 -0.001185 0.000719 0.000426 0.002336 -0.000300 -0.001259 -0.000580 -0.000670 -0.000833 -0.000127 -0.003067 -0.005006 0.017590 0.035092 -0.042041 0.224866 -0.000322 0.004328 -0.042805 0.103253 -0.007843 0.007869 0.005076 0.007288 0.002147 -0.000346 0.001206 -0.001139 -0.000314 0.000023 -0.000900 -0.000325 -0.001247 -0.007847 0.058958 0.101219 -0.042160 0.273327 0.002574 -0.007258 -0.038042 0.098424 0.002517 0.005030 0.000326 0.000412 0.000648 -0.001667 -0.000274 -0.000492 0.000068 0.000000 0.000252 0.000010 -0.000480 0.012570 0.065396 0.104895 0.2947 0.3133 0.9028 -0.0931 0.9496 -0.2992 0.9511 -0.0041 -0.309 -0.1021 0.047 0.0551 -13.7 6.307 7.393 -4.889 2.251 2.638 -4.57 2.104 2.466 1 C 13 0.9568 0.0499 -0.2864 -0.1353 0.9485 -0.2866 0.2573 0.313 0.9142 -0.3188 -0.3183 0.637 -42.774 -42.707 85.481 -15.263 -15.239 30.502 -14.268 -14.245 28.513 2 C 13 0.4585 0.7854 -0.4159 0.307 0.2992 0.9035 0.834 -0.5419 -0.1039 -0.0086 -0.0033 0.0119 -4.582 -1.782 6.364 -1.635 -0.636 2.271 -1.528 -0.594 2.123 3 H 1 0.9457 0.0851 -0.3136 0.2659 0.3518 0.8975 -0.1867 0.9322 -0.3101 -0.015 -0.0055 0.0205 -8.009 -2.929 10.938 -2.858 -1.045 3.903 -2.671 -0.977 3.648 4 H 1 0.3296 0.2771 0.9025 0.9083 0.1676 -0.3832 -0.2575 0.9461 -0.1965 -0.0999 0.0455 0.0545 -3.854 1.754 2.101 -1.375 0.626 0.75 -1.286 0.585 0.701 5 N 14 0.8641 0.3291 -0.3809 -0.4083 0.9007 -0.1482 0.2943 0.2836 0.9127 -0.1296 -0.124 0.2536 -22.186 -21.234 43.419 -7.916 -7.577 15.493 -7.4 -7.083 14.483 6 B 11 -0.2687 0.942 -0.2011 0.2872 0.2777 0.9168 0.9194 0.1886 -0.3451 -0.0208 -2.0E-4 0.021 -11.09 -0.114 11.205 -3.957 -0.041 3.998 -3.699 -0.038 3.737 7 H 1 0.7191 0.5627 -0.4077 0.2941 0.2851 0.9123 -0.6296 0.7759 -0.0395 -0.0241 8.0E-4 0.0233 -12.873 0.429 12.444 -4.593 0.153 4.44 -4.294 0.143 4.151 8 H 1 -0.5459 -0.3451 0.7635 -0.1203 0.9341 0.3362 0.8292 -0.0917 0.5514 -0.0047 -0.0019 0.0066 -0.636 -0.252 0.888 -0.227 -0.09 0.317 -0.212 -0.084 0.296 9 C 13 -0.5875 0.0156 0.8091 -0.0595 0.9963 -0.0625 0.807 0.0848 0.5844 -0.007 -0.0014 0.0084 -3.748 -0.726 4.474 -1.337 -0.259 1.596 -1.25 -0.242 1.492 10 H 1 -0.6551 -0.3015 0.6927 -0.3485 0.9341 0.077 0.6703 0.191 0.7171 -0.0016 -0.0012 0.0028 -0.88 -0.637 1.517 -0.314 -0.227 0.541 -0.294 -0.212 0.506 11 H 1 -0.1912 0.7158 0.6717 0.3492 -0.5899 0.728 0.9173 0.3737 -0.1372 -0.0038 -9.0E-4 0.0047 -0.51 -0.126 0.635 -0.182 -0.045 0.227 -0.17 -0.042 0.212 12 C 13 -0.2718 0.5259 0.806 0.2958 0.8426 -0.45 0.9158 -0.116 0.3846 -0.0013 -0.001 0.0023 -0.684 -0.521 1.204 -0.244 -0.186 0.43 -0.228 -0.174 0.402 13 H 1 0.2612 0.3293 0.9074 0.2107 0.8979 -0.3865 0.942 -0.2921 -0.1651 -0.0028 -5.0E-4 0.0033 0.203 0.038 -0.241 0.072 0.014 -0.086 0.068 0.013 -0.08 14 O 17 0.077 -0.1055 0.9914 0.1894 0.9778 0.0894 0.9789 -0.1809 -0.0952 -0.0012 -0.0011 0.0022 -0.156 -0.142 0.298 -0.056 -0.051 0.106 -0.052 -0.047 0.099 15 C 13 -0.0509 -0.1288 0.9904 0.3013 0.9435 0.1382 0.9522 -0.3055 0.0093 -8.0E-4 -8.0E-4 0.0016 -0.428 -0.4 0.829 -0.153 -0.143 0.296 -0.143 -0.134 0.276 16 H 1 0.3452 0.1733 0.9224 0.203 0.9458 -0.2536 0.9163 -0.2748 -0.2913 -0.0011 -0.0011 0.0022 -0.61 -0.573 1.183 -0.218 -0.205 0.422 -0.203 -0.191 0.395 17 H 1 0.1464 0.1659 0.9752 0.0306 0.9846 -0.1721 0.9888 -0.055 -0.139 -8.0E-4 -8.0E-4 0.0016 -0.429 -0.402 0.83 -0.153 -0.143 0.296 -0.143 -0.134 0.277 18 H 1 0.3177 0.3358 0.8867 0.4462 0.7722 -0.4523 0.8366 -0.5394 -0.0955 -0.0038 -0.0012 0.005 -2.049 -0.62 2.668 -0.731 -0.221 0.952 -0.683 -0.207 0.89 19 H 1 0.0266 0.9412 -0.3369 0.218 0.3234 0.9208 0.9756 -0.098 -0.1966 -0.0389 -0.0019 0.0408 -20.765 -0.995 21.761 -7.41 -0.355 7.765 -6.927 -0.332 7.259 20 H 1 0.1962 0.9091 -0.3674 0.9375 -0.2837 -0.2014 0.2873 0.305 0.908 -0.0816 -0.0707 0.1523 -10.951 -9.485 20.436 -3.908 -3.384 7.292 -3.653 -3.164 6.817 21 C 13 PT27923.600S 2025-06-25T15:35:06.000 -19.28830 -14.49945 -14.48109 -10.35796 -10.35123 -10.33997 -10.33830 -10.32066 -10.28001 -6.81039 -1.16326 -1.11556 -0.98680 -0.86230 -0.84803 -0.77826 -0.74187 -0.69926 -0.67140 -0.65751 -0.60617 -0.58785 -0.56222 -0.55938 -0.53943 -0.53005 -0.52450 -0.50853 -0.49339 -0.47163 -0.44651 -0.43612 -0.41416 -0.41074 -0.37614 -0.33312 -0.31038 -0.17060 0.08368 0.09921 0.12258 0.13119 0.14268 0.17444 0.17982 0.18921 0.20209 0.20452 0.20803 0.22397 0.23613 0.24419 0.25369 0.27971 0.29149 0.30657 0.32772 0.33885 0.37277 0.37895 0.38906 0.42644 0.43323 0.44565 0.46665 0.48223 0.50814 0.52062 0.52772 0.53376 0.54494 0.56081 0.56707 0.58805 0.59718 0.60446 0.61557 0.63255 0.65130 0.66887 0.70731 0.71252 0.71896 0.73317 0.73492 0.74232 0.74713 0.74867 0.76978 0.78105 0.79630 0.81172 0.82541 0.83976 0.85776 0.87081 0.87491 0.89230 0.92342 0.94303 0.97400 0.99441 1.03789 1.09755 1.11328 1.12699 1.13670 1.16512 1.17597 1.18426 1.21360 1.27866 1.29376 1.29727 1.32002 1.35490 1.36704 1.37640 1.42413 1.43605 1.45269 1.47373 1.50766 1.54250 1.57062 1.58759 1.59171 1.62744 1.64030 1.71287 1.72591 1.74880 1.76634 1.78358 1.79117 1.82097 1.82690 1.83783 1.83970 1.84733 1.87929 1.89555 1.90801 1.92936 1.95390 1.96964 1.97688 1.98457 2.00024 2.01294 2.01825 2.02831 2.05966 2.07998 2.09811 2.11741 2.15086 2.17879 2.19325 2.21653 2.26305 2.29015 2.34724 2.36429 2.38337 2.39417 2.42150 2.43800 2.45851 2.49526 2.50368 2.51749 2.56357 2.67619 2.71576 2.72094 2.72534 2.73839 2.75834 2.80130 2.81727 2.83084 2.84620 2.87697 2.90479 2.92532 2.96237 2.98289 3.01396 3.04473 3.04967 3.14673 3.18363 3.20606 3.28747 3.47176 3.48712 3.52592 3.69350 3.71197 -19.28831 -14.49760 -14.48283 -10.35796 -10.35118 -10.33950 -10.33311 -10.31885 -10.27998 -6.80690 -1.16326 -1.11094 -0.98414 -0.86218 -0.84287 -0.77822 -0.73248 -0.69641 -0.67069 -0.65279 -0.60607 -0.58003 -0.56205 -0.55922 -0.52901 -0.52581 -0.51920 -0.50526 -0.49316 -0.47132 -0.44104 -0.43531 -0.41218 -0.39910 -0.37258 -0.31440 -0.30846 0.05954 0.09869 0.11009 0.13161 0.13642 0.14369 0.17479 0.18089 0.19024 0.20270 0.20539 0.20815 0.22394 0.23682 0.24582 0.25625 0.28625 0.29823 0.30945 0.32925 0.34244 0.37366 0.38100 0.39415 0.42753 0.44116 0.45290 0.47013 0.48604 0.51623 0.52561 0.52951 0.53753 0.54858 0.56279 0.57286 0.58912 0.59770 0.60787 0.62311 0.63348 0.65535 0.67401 0.70912 0.71350 0.72348 0.73372 0.73600 0.74330 0.74804 0.75119 0.77379 0.78181 0.79983 0.81642 0.82753 0.84167 0.86134 0.87348 0.87905 0.89807 0.92645 0.94413 0.97578 0.99757 1.03913 1.09836 1.11803 1.13287 1.14614 1.16775 1.17676 1.20029 1.21648 1.28447 1.29588 1.30096 1.32102 1.35694 1.36799 1.37947 1.42896 1.44193 1.46266 1.48451 1.50892 1.54434 1.58618 1.58762 1.59180 1.62814 1.64299 1.71400 1.72711 1.75609 1.76654 1.78424 1.79371 1.82355 1.82776 1.84048 1.84305 1.85052 1.87946 1.89603 1.91076 1.92948 1.95486 1.97163 1.98006 1.98952 2.00945 2.01716 2.02032 2.03062 2.06818 2.08187 2.10618 2.12560 2.15876 2.18033 2.20384 2.21842 2.26319 2.29424 2.34736 2.36630 2.38362 2.39422 2.42140 2.43965 2.46367 2.49525 2.50659 2.51781 2.56806 2.68035 2.71920 2.72299 2.72612 2.73901 2.76249 2.81173 2.82325 2.83111 2.84720 2.87699 2.90663 2.92910 2.96678 2.98425 3.01386 3.04813 3.05038 3.14672 3.18369 3.20792 3.28750 3.47467 3.48729 3.52819 3.69357 3.71432 2-A. 5.15795748e-01 -2.00366199e+00 6.93133237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3110 -5.0928 1.7618 5.5461 -46.9415 -61.4774 -63.2101 2.6182 -5.1316 2.0278 10.2682 -4.2678 -6.0004 2.6182 -5.1316 2.0278 27.7966 -54.3387 8.1359 0.4671 -25.3262 7.7001 17.3994 -10.3893 13.4200 4.5307 -1799.8403 -516.3477 -332.7833 -6.2578 -76.5736 53.1267 17.0471 -17.5946 29.6697 -413.2716 -386.2842 -146.8047 -3.1634 -29.5636 12.4730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -444.8864754 0.770829 0. 0.750191 2.617E-9 3.527E-6 4.4390969,-3.0421588,-1.3969381,0.8983125,-6.7933277,1.5266694 C01 [X(C6H12B1N2O1)] 0.5801088 -1.953995 0.7787924 0.000000442 0.000002926 0.000006118 0.000002271 -0.000002785 -0.000001423 0.000001721 -0.000000628 0.000003294 -0.000001041 -0.000001024 -0.000001632 0.000006829 0.000006423 -0.000006074 -0.000010102 -0.000003095 0.000007321 0.000003933 0.000001139 -0.000001883 0.000002053 -0.000002154 0.000003392 -0.000005815 -0.000001274 -0.000007019 0.000003107 -0.000002108 0.000002805 0.000003356 0.000002569 0.000006281 -0.000005306 -0.000001828 0.000004415 -0.000000039 0.000000870 -0.000001834 0.000004879 0.000003157 -0.000003345 -0.000002747 0.000000676 -0.000001540 0.000000721 0.000002616 -0.000001361 0.000000728 0.000000430 -0.000001851 -0.000000189 0.000002223 -0.000001585 -0.000001653 -0.000003994 -0.000002520 0.000000862 0.000002336 -0.000000163 -0.000006389 -0.000006001 -0.000000886 0.000002380 -0.000000473 -0.000000512 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.7674,-.6045,1.6412;-1.091,-.4626,.1726;-3.5309,1.4292,1.1942;-1.3811,-2.1945,1.3572;-1.7693,.7308,.1301;-1.4735,1.8861,-.6727;-.5237,1.8246,-1.4159;-2.2011,2.8431,-.5568;2.0145,1.0878,.916;1.0477,1.4966,.6101;2.5188,1.5142,1.7834;2.5902,.0873,.2527;3.5729,-.3161,.5364;1.9938,-.5407,-.7898;2.8475,-1.1934,-1.6927;3.4983,-1.9253,-1.1801;2.2156,-1.7267,-2.4136;3.4826,-.4759,-2.2399;-3.4119,-1.0479,2.3945;-.1502,-.6659,-.3313;-2.8294,.6144,1.049;-1.6908,-1.2674,1.1119; Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.01 60 C1[X(C6H12BN2O)] 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 0 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.7674,-.6045,1.6412;-1.091,-.4626,.1726;-3.5309,1.4292,1.1942;-1.3811,-2.1945,1.3572;-1.7693,.7308,.1301;-1.4735,1.8861,-.6727;-.5238,1.8246,-1.4159;-2.2011,2.8431,-.5568;2.0145,1.0878,.916;1.0477,1.4966,.6101;2.5188,1.5142,1.7834;2.5902,.0873,.2527;3.5729,-.3161,.5364;1.9938,-.5407,-.7898;2.8475,-1.1934,-1.6927;3.4983,-1.9253,-1.1801;2.2156,-1.7267,-2.4136;3.4826,-.4759,-2.2399;-3.4119,-1.0479,2.3945;-.1502,-.6659,-.3313;-2.8294,.6144,1.049;-1.6908,-1.2674,1.1119; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_OMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 4 5 5 6 6 7 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 10 10 11 12 13 14 15 16 17 18 1.0861 1.3566 1.3706 1.3734 1.0864 1.3747 1.085 1.0078 1.4376 1.4077 1.2075 1.2078 2.5849 1.0933 1.0902 1.3313 1.0995 1.3553 1.4036 1.1054 1.097 1.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 21 5 5 20 2 2 6 5 5 7 6 10 10 11 7 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 7 9 9 9 10 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 8 10 11 12 12 9 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 129.9807 122.4493 107.5691 125.1603 108.322 125.8243 127.8798 106.2503 125.8683 117.6866 117.3345 124.9774 90.1232 119.0395 121.6008 119.3594 143.5416 122.2604 122.764 114.9377 116.2739 111.5697 107.363 111.5128 108.7827 108.7666 108.7677 130.2326 108.958 120.8085 108.8737 126.3228 124.8026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 21 21 2 2 6 6 5 8 6 11 12 10 10 11 11 9 13 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 9 9 9 9 9 9 12 12 14 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 21 21 21 21 7 7 10 10 10 12 12 12 12 14 14 15 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 7 8 1 3 1 3 10 10 9 7 7 13 14 13 14 15 15 16 17 18 0.4489 -179.911 -179.8828 -0.2427 178.9018 -0.7626 -0.7971 179.5385 7.0075 -172.5498 177.907 -1.6503 1.5508 -178.7785 172.3741 -7.9551 0.5492 -179.8765 -179.9753 -0.4009 1.1771 -179.1428 -178.3917 1.2884 -62.0123 118.4492 155.4639 153.4598 -26.3123 178.5201 -3.834 -1.2513 176.3946 156.8708 -25.3245 55.5571 174.6587 -66.2908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00101 0.00150 0.00270 0.00363 0.00390 0.00487 0.00895 0.01116 0.01269 0.01559 0.01886 0.02153 0.02437 0.02834 0.02867 0.03990 0.04803 0.05468 0.07209 0.08592 0.08667 0.08721 0.09832 0.10043 0.10359 0.10711 0.10930 0.12047 0.13037 0.14012 0.14897 0.18710 0.19107 0.21121 0.23237 0.23381 0.23597 0.24021 0.24641 0.26434 0.32703 0.33044 0.33469 0.34878 0.35311 0.35733 0.37193 0.37971 0.38181 0.38539 0.40643 0.41256 0.43283 0.45146 0.46442 0.48559 0.49831 0.56308 0.67209 Angle between quadratic step and forces= 73.42 degrees. 1 2 0.00035751 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.05235 2.56352 2.59007 2.59537 2.05302 2.59773 2.05036 1.90448 2.71663 2.66021 2.28190 2.28243 4.88478 2.06612 2.06013 2.51583 2.07775 2.56124 2.65239 2.08893 2.07309 2.08504 2.26859 2.13714 1.87744 2.18446 1.89058 2.19605 2.23192 1.85442 2.19682 2.05402 2.04787 2.18127 1.57295 2.07763 2.12233 2.08321 2.50527 2.13385 2.14264 2.00604 2.02936 1.94726 1.87384 1.94626 1.89862 1.89834 1.89835 2.27299 1.90168 2.10851 1.90020 2.20475 2.17822 0.00783 -3.14004 -3.13955 -0.00424 3.12243 -0.01331 -0.01391 3.13354 0.12230 -3.01156 3.10506 -0.02880 0.02707 -3.12027 3.00850 -0.13884 0.00959 -3.13944 -3.14116 -0.00700 0.02054 -3.12663 -3.11352 0.02249 -1.08232 2.06733 2.71336 2.67838 -0.45924 3.11576 -0.06692 -0.02184 3.07867 2.73791 -0.44200 0.96965 3.04837 -1.15699 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00039 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00011 -0.00001 0.00002 -0.00001 0.00013 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00022 0.00010 0.00012 0.00000 -0.00013 0.00021 -0.00004 0.00030 0.00011 0.00009 -0.00004 -0.00006 0.00006 -0.00027 -0.00009 -0.00043 0.00002 0.00008 0.00004 0.00010 0.00004 -0.00007 0.00002 -0.00009 0.00003 -0.00003 0.00009 -0.00037 -0.00037 -0.00001 0.00003 -0.00002 0.00002 0.00008 0.00012 -0.00055 -0.00055 -0.00054 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00039 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00011 -0.00001 0.00002 -0.00001 0.00013 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00022 0.00010 0.00012 0.00000 -0.00013 0.00021 -0.00004 0.00030 0.00011 0.00009 -0.00004 -0.00006 0.00006 -0.00027 -0.00009 -0.00043 0.00002 0.00008 0.00004 0.00010 0.00004 -0.00007 0.00002 -0.00009 0.00003 -0.00003 0.00009 -0.00037 -0.00037 -0.00001 0.00003 -0.00002 0.00002 0.00008 0.00012 -0.00055 -0.00055 -0.00054 2.05236 2.56352 2.59008 2.59538 2.05303 2.59773 2.05036 1.90448 2.71661 2.66023 2.28192 2.28241 4.88439 2.06610 2.06015 2.51583 2.07775 2.56124 2.65238 2.08893 2.07310 2.08505 2.26860 2.13714 1.87743 2.18444 1.89057 2.19605 2.23194 1.85442 2.19680 2.05403 2.04787 2.18126 1.57306 2.07762 2.12236 2.08320 2.50540 2.13384 2.14266 2.00603 2.02939 1.94725 1.87386 1.94626 1.89861 1.89833 1.89836 2.27299 1.90168 2.10850 1.90021 2.20473 2.17822 0.00805 -3.13994 -3.13943 -0.00423 3.12230 -0.01310 -0.01395 3.13384 0.12241 -3.01147 3.10502 -0.02886 0.02713 -3.12055 3.00840 -0.13927 0.00960 -3.13936 -3.14112 -0.00690 0.02058 -3.12670 -3.11350 0.02240 -1.08229 2.06729 2.71345 2.67801 -0.45961 3.11575 -0.06688 -0.02186 3.07869 2.73799 -0.44188 0.96910 3.04782 -1.15753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001581 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.715651e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 4 5 5 6 6 7 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 10 10 11 12 13 14 15 16 17 18 1.0861 1.3566 1.3706 1.3734 1.0864 1.3747 1.085 1.0078 1.4376 1.4077 1.2075 1.2078 2.5849 1.0933 1.0902 1.3313 1.0995 1.3553 1.4036 1.1054 1.097 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 21 5 5 20 2 2 6 5 5 7 6 10 10 11 7 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 7 9 9 9 10 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 8 10 11 12 12 9 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 129.9807 122.4493 107.5691 125.1603 108.322 125.8243 127.8798 106.2503 125.8683 117.6866 117.3345 124.9774 90.1232 119.0395 121.6008 119.3594 143.5416 122.2604 122.764 114.9377 116.2739 111.5697 107.363 111.5128 108.7827 108.7666 108.7677 130.2326 108.958 120.8085 108.8737 126.3228 124.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 21 21 2 2 6 6 5 8 6 11 12 10 10 11 11 9 13 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 7 9 9 9 9 9 9 12 12 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 21 21 21 21 7 7 10 10 10 12 12 12 12 14 14 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 7 8 1 3 1 3 10 10 9 7 7 13 14 13 14 15 15 16 17 0.4489 -179.911 -179.8828 -0.2427 178.9018 -0.7626 -0.7971 179.5385 7.0075 -172.5498 177.907 -1.6503 1.5508 -178.7785 172.3741 -7.9551 0.5492 -179.8765 -179.9753 -0.4009 1.1771 -179.1428 -178.3917 1.2884 -62.0123 118.4492 155.4639 153.4598 -26.3123 178.5201 -3.834 -1.2513 176.3946 156.8708 -25.3245 55.5571 174.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 38 37 491.7158165944 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0112498910 0.000000 2.233204 0.000000 2.217843 3.252095 0.000000 2.128526 2.118202 4.216614 0.000000 2.250052 1.373409 2.173356 3.195946 0.000000 3.637495 2.525365 2.815504 4.558557 1.437581 0.000000 4.503391 2.841981 4.001505 4.957704 2.266695 1.207530 0.000000 4.127659 3.562645 2.614030 5.450993 2.262747 1.207807 2.142210 0.000000 5.124052 3.549690 5.562799 4.743233 3.880987 3.914951 3.524677 4.798054 0.000000 4.475740 2.933223 4.616124 4.481225 2.958404 2.855405 2.584917 3.705304 1.093342 0.000000 5.696709 4.419584 6.078848 5.398634 4.662054 4.701968 4.425933 5.433202 1.090173 1.881762 0.000000 5.577630 3.722870 6.336763 4.711441 4.408426 4.539304 3.936915 5.586269 1.331320 2.119730 2.093814 0.000000 6.442237 4.680280 7.344542 5.361303 5.458926 5.637126 5.017639 6.671953 2.131654 3.109390 2.452863 1.099498 0.000000 5.346279 3.232364 6.191876 4.328339 4.077240 4.233820 3.510718 5.394649 2.358473 2.646841 3.334616 1.355348 2.074246 0.000000 6.556575 4.418714 7.476400 5.308967 5.323527 5.403209 4.533282 6.562979 3.564184 3.972249 4.418435 2.343332 2.502878 1.403582 0.000000 6.997301 5.003008 8.142427 5.506186 6.043053 6.285094 5.504035 7.457180 3.959093 4.573843 4.644585 2.632175 2.353974 2.081534 1.105416 0.000000 6.521556 4.384024 7.483200 5.232010 5.328108 5.449049 4.594697 6.621051 4.364459 4.571309 5.311351 3.246612 3.540377 2.023003 1.097034 1.790628 0.000000 7.358036 5.170807 8.038091 6.288659 5.886816 5.709412 4.692763 6.793619 3.815795 4.235828 4.590899 2.706782 2.782296 2.079242 1.103357 1.795581 1.788782 0.000000 1.086059 3.265909 2.755190 2.552458 3.315079 4.666230 5.577848 5.031488 6.016066 5.435663 6.489303 6.473122 7.264667 6.294361 7.477097 7.829303 7.432873 8.326959 0.000000 3.277840 1.086414 4.259794 2.589005 2.187472 2.894847 2.741994 4.070637 3.052432 2.645323 4.043333 2.901438 3.838827 2.196068 3.334359 3.951942 3.325377 4.107977 4.267899 0.000000 1.356559 2.224856 1.085004 3.175284 1.407723 2.533734 3.585555 2.817834 4.868725 4.000268 5.472799 5.503025 6.489770 5.289451 6.558332 7.173380 6.551449 7.200374 2.216542 3.274470 0.000000 1.370606 1.374657 3.265646 1.007807 2.227763 3.629945 4.160834 4.465531 4.394805 3.923076 5.090039 4.571675 5.379787 4.209615 5.335506 5.710719 5.282064 6.214844 2.157653 2.195042 2.200296 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.9309,-.9623,.4788;-.9134,-.5113,-.3659;-3.7288,1.0622,.0503;-1.3677,-2.4068,.4631;-1.6662,.6315,-.4822;-1.2624,1.9041,-1.0151;-.1316,2.007,-1.4261;-2.0855,2.788,-1.0242;1.6462,1.111,1.4825;.7801,1.4973,.9384;1.8186,1.4424,2.5067;2.495,.2514,.923;3.3823,-.1255,1.4517;2.3089,-.2605,-.3181;3.4576,-.7254,-.9771;3.995,-1.4798,-.3736;3.1311,-1.1909,-1.9152;4.1509,.1,-1.2128;-3.7235,-1.5463,.9371;.1513,-.5826,-.5703;-2.9363,.3213,.0398;-1.6826,-1.4757,.2407; 2.1721399 0.6089715 0.5707674 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -444.886475389731 -444.886475390 1 0.7708 4.402012949251e+02 -2.016463860474e+03 6.396715234563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7708 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6620 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575278. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.77D-14 1.45D-09 XBig12= 1.32D+02 6.79D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.77D-14 1.45D-09 XBig12= 1.26D+01 7.14D-01. 66 vectors produced by pass 2 Test12= 1.77D-14 1.45D-09 XBig12= 3.79D-01 1.10D-01. 66 vectors produced by pass 3 Test12= 1.77D-14 1.45D-09 XBig12= 5.98D-03 1.52D-02. 66 vectors produced by pass 4 Test12= 1.77D-14 1.45D-09 XBig12= 4.09D-05 7.59D-04. 66 vectors produced by pass 5 Test12= 1.77D-14 1.45D-09 XBig12= 3.85D-07 6.39D-05. 63 vectors produced by pass 6 Test12= 1.77D-14 1.45D-09 XBig12= 4.34D-09 6.38D-06. 31 vectors produced by pass 7 Test12= 1.77D-14 1.45D-09 XBig12= 4.07D-11 5.72D-07. 4 vectors produced by pass 8 Test12= 1.77D-14 1.45D-09 XBig12= 3.31D-13 4.87D-08. 3 vectors produced by pass 9 Test12= 1.77D-14 1.45D-09 XBig12= 2.70D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.78D-15 Solved reduced A of dimension 497 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.069 -4.628 129.736 -11.416 -13.509 81.630 102.064 -10.261 128.405 -10.097 -7.905 85.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 -0.02335 0.10381 -0.00223 -0.00197 -0.07219 0.05813 -0.00655 -0.00676 0.00161 0.00001 0.00001 0.00113 -0.00001 -0.00103 0.00002 0.00001 0.00000 -0.00000 0.00104 -0.00813 0.02870 0.01832 -26.24794 116.70011 -9.96096 -8.81601 -23.32358 83.37955 -29.29994 -30.19542 1.80961 0.05922 0.03008 1.27359 -0.06656 0.62156 0.01830 0.04728 0.00515 -0.00609 4.64260 -36.34391 32.26786 5.91828 -9.36592 41.64150 -3.55432 -3.14577 -8.32243 29.75190 -10.45495 -10.77448 0.64571 0.02113 0.01073 0.45445 -0.02375 0.22179 0.00653 0.01687 0.00184 -0.00217 1.65659 -12.96841 11.51397 2.11179 -8.75537 38.92697 -3.32262 -2.94071 -7.77991 27.81242 -9.77341 -10.07211 0.60362 0.01975 0.01003 0.42482 -0.02220 0.20733 0.00610 0.01577 0.00172 -0.00203 1.54860 -12.12302 10.76340 1.97413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.041374 -0.255463 0.006176 -0.013098 0.030269 -0.095468 0.016234 -0.003161 0.003109 0.003032 0.000424 0.003731 0.001713 0.002743 0.002084 0.001338 0.001682 0.001504 0.002882 0.038700 -0.052693 -0.105442 0.032367 -0.224697 -0.002093 0.017025 0.042354 -0.094257 -0.017714 0.006466 -0.002145 -0.001292 -0.001087 -0.001611 -0.001017 -0.000448 -0.000951 -0.000536 -0.000828 -0.000748 0.000329 -0.034278 -0.058975 -0.093105 -0.073742 0.480160 -0.004082 -0.003927 -0.072623 0.189725 0.001480 -0.003305 -0.000964 -0.001739 0.000663 -0.002121 -0.000696 -0.002296 -0.001134 -0.000801 -0.000854 -0.000756 -0.003211 -0.004423 0.111668 0.198547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.013796 0.076903 -0.008790 -0.005291 -0.015475 0.029929 0.008885 -0.021089 -0.001185 0.000719 0.000426 0.002336 -0.000300 -0.001259 -0.000580 -0.000670 -0.000833 -0.000127 -0.003067 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0.069236 0.200000e+01 0.301030 0.693147 0.644859e+08 7.809465 17.981957 0.998840e+06 5.999496 13.814350 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3110 -5.0928 1.7618 5.5461 -46.9415 -61.4774 -63.2101 2.6182 -5.1316 2.0278 10.2682 -4.2678 -6.0004 2.6182 -5.1316 2.0278 27.7966 -54.3387 8.1359 0.4671 -25.3262 7.7001 17.3994 -10.3893 13.4200 4.5307 -1799.8403 -516.3477 -332.7833 -6.2578 -76.5736 53.1267 17.0471 -17.5946 29.6697 -413.2716 -386.2842 -146.8047 -3.1634 -29.5636 12.4730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -444.8864754 0.770829 0. 0.750191 6.316E-10 3.527E-6 0.1788757 0.1916377 -444.6948377 -444.6938936 -444.7502425 4.4390963,-3.0421585,-1.3969378,0.8983133,-6.7933278,1.526669 C01 [X(C6H12B1N2O1)] 0.5801088 -1.9539952 0.7787925 0.174516 -0.3519748 -0.0178472 -0.2807485 0.5463362 -0.1125851 -0.0432943 -0.0325815 -0.0187485 0.0403941 0.9039436 -0.5425942 -0.1027854 -0.4601893 0.2024803 -0.0723993 -0.9807467 0.3728562 0.0914701 0.0041368 0.0556151 0.0487542 0.0663524 0.0133886 0.041824 0.0482822 0.1107544 0.2302081 -0.0322947 0.0831059 0.022526 0.3609938 -0.0371173 0.0631144 -0.0071729 0.2508476 -0.2947618 -0.10088 0.1772497 0.2604622 1.2342128 -0.8045045 0.0054929 -0.4563432 0.1274942 0.2728266 -0.373254 -0.1471462 -0.2279597 -0.2328686 0.1874779 -0.2506208 0.2992976 -0.0865832 -0.2185842 -0.0335978 0.154685 0.0732675 -0.0795315 -0.0296363 0.1037416 0.0750096 -0.1586922 -0.1776177 0.1936973 0.0129378 0.0837734 -0.2372208 0.0522558 0.0833706 -0.0422738 -0.0642922 -0.1498276 0.0485513 0.1785392 -0.0237006 -0.3385564 -0.0788773 0.1592783 -0.0431812 -0.2966186 0.1060276 0.0851164 -0.0455756 0.0224956 0.048427 -0.0282037 -0.016474 0.0017547 0.0746052 0.0255039 -0.0142187 -0.0626477 0.0299436 0.0859913 -0.0427077 -0.0620052 -0.067546 0.0145903 0.2035536 0.1371948 0.4721788 -0.1839221 0.5582758 0.5580396 0.0798342 0.6242748 0.8236843 -0.0644533 0.0415872 -0.0873103 0.1319224 0.0246495 -0.0314084 -0.0404771 -0.0175789 0.0664244 -0.6601555 -0.0393677 -0.1743301 0.2855241 -0.8194205 -0.6619985 0.2708883 -0.7724517 -1.2423279 0.5522338 -0.3156428 -0.380778 -0.2877841 0.578793 0.2846318 -0.3327259 0.2687668 0.7045736 -0.0561283 0.1312482 0.0391086 0.1002876 -0.0649627 0.0034655 -0.0678341 0.0796352 -0.0472666 0.0068753 -0.0559538 -0.0696342 -0.0120881 0.0167952 -0.0764226 -0.0122634 -0.071786 -0.0278453 -0.0543085 0.0291607 0.144351 -0.0774838 -0.05328 0.0730339 0.078507 -0.0101481 -0.0399134 0.0937419 -0.0172902 0.0641718 -0.0134983 0.1010397 0.0452584 0.0655629 0.0455539 0.0904586 0.3172655 0.0103803 0.017221 0.0271758 0.1093418 0.0278311 -0.0121317 0.1569181 0.083086 -0.0441859 -0.2906396 0.0574705 0.0274615 -0.2063463 0.0132051 -0.1136627 0.2665744 -0.1881346 -0.3945937 0.0400975 0.0712292 0.0963768 -1.2388324 0.4423932 0.0722742 0.6357427 -0.5489523 95.9306695|-8.8463137|127.0279707|-16.0428301|-15.4628627|94.4773599 0.000000449 0.000002918 0.000006117 0.000002280 -0.000002804 -0.000001417 0.000001715 -0.000000620 0.000003294 -0.000001044 -0.000001013 -0.000001634 0.000006838 0.000006419 -0.000006080 -0.000010098 -0.000003083 0.000007313 0.000003933 0.000001138 -0.000001885 0.000002051 -0.000002152 0.000003393 -0.000005813 -0.000001271 -0.000007018 0.000003108 -0.000002108 0.000002805 0.000003355 0.000002568 0.000006280 -0.000005309 -0.000001828 0.000004414 -0.000000038 0.000000869 -0.000001833 0.000004882 0.000003154 -0.000003349 -0.000002749 0.000000677 -0.000001539 0.000000719 0.000002618 -0.000001362 0.000000730 0.000000432 -0.000001848 -0.000000190 0.000002222 -0.000001584 -0.000001650 -0.000003990 -0.000002525 0.000000857 0.000002338 -0.000000161 -0.000006401 -0.000006012 -0.000000870 0.000002377 -0.000000469 -0.000000512 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.7674,-.6045,1.6412;-1.091,-.4626,.1726;-3.5309,1.4292,1.1942;-1.3811,-2.1945,1.3572;-1.7693,.7308,.1301;-1.4735,1.8861,-.6727;-.5237,1.8246,-1.4159;-2.2011,2.8431,-.5568;2.0145,1.0878,.916;1.0477,1.4966,.6101;2.5188,1.5142,1.7834;2.5902,.0873,.2527;3.5729,-.3161,.5364;1.9938,-.5407,-.7898;2.8475,-1.1934,-1.6927;3.4983,-1.9253,-1.1801;2.2156,-1.7267,-2.4136;3.4826,-.4759,-2.2399;-3.4119,-1.0479,2.3945;-.1502,-.6659,-.3313;-2.8294,.6144,1.049;-1.6908,-1.2674,1.1119; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H12BN2O)] 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 0 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.7674,-.6045,1.6412;-1.091,-.4626,.1726;-3.5309,1.4292,1.1942;-1.3811,-2.1945,1.3572;-1.7693,.7308,.1301;-1.4735,1.8861,-.6727;-.5238,1.8246,-1.4159;-2.2011,2.8431,-.5568;2.0145,1.0878,.916;1.0477,1.4966,.6101;2.5188,1.5142,1.7834;2.5902,.0873,.2527;3.5729,-.3161,.5364;1.9938,-.5407,-.7898;2.8475,-1.1934,-1.6927;3.4983,-1.9253,-1.1801;2.2156,-1.7267,-2.4136;3.4826,-.4759,-2.2399;-3.4119,-1.0479,2.3945;-.1502,-.6659,-.3313;-2.8294,.6144,1.049;-1.6908,-1.2674,1.1119; chk=NC_OMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_OMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 540 A 478 A 478 714 540 38 37 491.7158165944 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0112498910 0.000000 2.233204 0.000000 2.217843 3.252095 0.000000 2.128526 2.118202 4.216614 0.000000 2.250052 1.373409 2.173356 3.195946 0.000000 3.637495 2.525365 2.815504 4.558557 1.437581 0.000000 4.503391 2.841981 4.001505 4.957704 2.266695 1.207530 0.000000 4.127659 3.562645 2.614030 5.450993 2.262747 1.207807 2.142210 0.000000 5.124052 3.549690 5.562799 4.743233 3.880987 3.914951 3.524677 4.798054 0.000000 4.475740 2.933223 4.616124 4.481225 2.958404 2.855405 2.584917 3.705304 1.093342 0.000000 5.696709 4.419584 6.078848 5.398634 4.662054 4.701968 4.425933 5.433202 1.090173 1.881762 0.000000 5.577630 3.722870 6.336763 4.711441 4.408426 4.539304 3.936915 5.586269 1.331320 2.119730 2.093814 0.000000 6.442237 4.680280 7.344542 5.361303 5.458926 5.637126 5.017639 6.671953 2.131654 3.109390 2.452863 1.099498 0.000000 5.346279 3.232364 6.191876 4.328339 4.077240 4.233820 3.510718 5.394649 2.358473 2.646841 3.334616 1.355348 2.074246 0.000000 6.556575 4.418714 7.476400 5.308967 5.323527 5.403209 4.533282 6.562979 3.564184 3.972249 4.418435 2.343332 2.502878 1.403582 0.000000 6.997301 5.003008 8.142427 5.506186 6.043053 6.285094 5.504035 7.457180 3.959093 4.573843 4.644585 2.632175 2.353974 2.081534 1.105416 0.000000 6.521556 4.384024 7.483200 5.232010 5.328108 5.449049 4.594697 6.621051 4.364459 4.571309 5.311351 3.246612 3.540377 2.023003 1.097034 1.790628 0.000000 7.358036 5.170807 8.038091 6.288659 5.886816 5.709412 4.692763 6.793619 3.815795 4.235828 4.590899 2.706782 2.782296 2.079242 1.103357 1.795581 1.788782 0.000000 1.086059 3.265909 2.755190 2.552458 3.315079 4.666230 5.577848 5.031488 6.016066 5.435663 6.489303 6.473122 7.264667 6.294361 7.477097 7.829303 7.432873 8.326959 0.000000 3.277840 1.086414 4.259794 2.589005 2.187472 2.894847 2.741994 4.070637 3.052432 2.645323 4.043333 2.901438 3.838827 2.196068 3.334359 3.951942 3.325377 4.107977 4.267899 0.000000 1.356559 2.224856 1.085004 3.175284 1.407723 2.533734 3.585555 2.817834 4.868725 4.000268 5.472799 5.503025 6.489770 5.289451 6.558332 7.173380 6.551449 7.200374 2.216542 3.274470 0.000000 1.370606 1.374657 3.265646 1.007807 2.227763 3.629945 4.160834 4.465531 4.394805 3.923076 5.090039 4.571675 5.379787 4.209615 5.335506 5.710719 5.282064 6.214844 2.157653 2.195042 2.200296 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:1,21,2,6,22,5;9,15,12,14/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nC3C3HHNBHHC3HHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.9309,-.9623,.4788;-.9134,-.5113,-.3659;-3.7288,1.0622,.0503;-1.3677,-2.4068,.4631;-1.6662,.6315,-.4822;-1.2624,1.9041,-1.0151;-.1316,2.007,-1.4261;-2.0855,2.788,-1.0242;1.6462,1.111,1.4825;.7801,1.4973,.9384;1.8186,1.4424,2.5067;2.495,.2514,.923;3.3823,-.1255,1.4517;2.3089,-.2605,-.3181;3.4576,-.7254,-.9771;3.995,-1.4798,-.3736;3.1311,-1.1909,-1.9152;4.1509,.1,-1.2128;-3.7235,-1.5463,.9371;.1513,-.5826,-.5703;-2.9363,.3213,.0398;-1.6826,-1.4757,.2407; 2.1721399 0.6089715 0.5707674 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= 539 539 539 539 539 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -445.147706880528 -445.261002641447 -0.113295760919 -445.378611854640 -0.117609213194 -445.378824294311 -0.000212439670 -445.378869676555 -0.000045382244 -445.378876345958 -0.000006669403 -445.378876802468 -0.000000456511 -445.378876934582 -0.000000132114 -445.378876980291 -0.000000045709 -445.378877008367 -0.000000028076 -445.378877020173 -0.000000011805 -445.378877022433 -0.000000002260 -445.378877022780 -0.000000000348 -445.378877022872 -0.000000000091 -445.378877022900 -0.000000000029 -445.378877023 15 0.7709 4.429620228451e+02 -2.020078112966e+03 6.400326463941e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572269066 LenY= 1571976926 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. 0.7709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 -0.01110 0.03821 -0.00215 -0.00212 -0.04577 0.01826 -0.00706 -0.00736 0.00134 -0.00008 0.00000 0.00059 -0.00001 -0.00070 0.00001 0.00001 0.00000 -0.00000 0.00102 -0.00838 0.01088 0.00360 -12.47305 42.96033 -9.61380 -9.47263 -14.78985 26.18815 -31.54487 -32.88437 1.50493 -0.35796 0.02084 0.66508 -0.04091 0.42462 0.01419 0.04894 0.01938 -0.00422 4.58000 -37.46189 12.23328 1.16379 -4.45069 15.32931 -3.43044 -3.38007 -5.27739 9.34458 -11.25600 -11.73396 0.53700 -0.12773 0.00744 0.23732 -0.01460 0.15152 0.00506 0.01746 0.00691 -0.00151 1.63426 -13.36734 4.36514 0.41527 -4.16056 14.33002 -3.20682 -3.15973 -4.93336 8.73543 -10.52224 -10.96904 0.50199 -0.11940 0.00695 0.22185 -0.01365 0.14164 0.00473 0.01632 0.00646 -0.00141 1.52772 -12.49594 4.08058 0.38820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.041260 -0.262578 0.005868 -0.013377 0.031924 -0.100557 0.015669 -0.003880 0.003219 0.002989 0.000407 0.003715 0.001703 0.002734 0.002074 0.001331 0.001674 0.001493 0.003191 0.037232 -0.052797 -0.112227 0.032472 -0.231690 -0.002025 0.016048 0.044861 -0.097936 -0.018027 0.005712 -0.002216 -0.001279 -0.001062 -0.001611 -0.001002 -0.000469 -0.000953 -0.000533 -0.000829 -0.000742 0.000306 -0.035137 -0.059195 -0.099951 -0.073732 0.494268 -0.003842 -0.002671 -0.076784 0.198493 0.002358 -0.001832 -0.001003 -0.001710 0.000655 -0.002104 -0.000701 -0.002265 -0.001121 -0.000798 -0.000845 -0.000751 -0.003497 -0.002095 0.111992 0.212178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.013674 0.079399 -0.008473 -0.005161 -0.016227 0.032169 0.008824 -0.020508 -0.001528 0.000641 0.000414 0.002449 -0.000284 -0.001154 -0.000551 -0.000666 -0.000824 -0.000122 -0.003076 -0.004678 0.017584 0.037602 -0.041857 0.233242 -0.000226 0.004959 -0.045652 0.107485 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0.9142 0.1424 -0.3795 -0.2336 0.9502 -0.2063 -0.106 0.0483 0.0576 -4.087 1.865 2.222 -1.458 0.665 0.793 -1.363 0.622 0.741 5 N 14 0.9396 0.0901 -0.3301 -0.1755 0.9551 -0.2389 0.2937 0.2824 0.9132 -0.1352 -0.1293 0.2645 -23.154 -22.138 45.292 -8.262 -7.899 16.161 -7.723 -7.384 15.108 6 B 11 -0.2646 0.9432 -0.2008 0.2802 0.2744 0.9199 0.9227 0.1872 -0.337 -0.0211 0.0011 0.02 -11.282 0.59 10.693 -4.026 0.21 3.815 -3.763 0.197 3.567 7 H 1 0.7206 0.5619 -0.4061 0.2928 0.2843 0.9129 -0.6285 0.7768 -0.0403 -0.0247 0.0026 0.022 -13.152 1.407 11.745 -4.693 0.502 4.191 -4.387 0.469 3.918 8 H 1 -0.5494 -0.3697 0.7493 -0.1084 0.9207 0.3749 0.8285 -0.1247 0.5459 -0.005 -0.0019 0.0069 -0.666 -0.26 0.927 -0.238 -0.093 0.331 -0.222 -0.087 0.309 9 C 13 -0.5893 0.0116 0.8078 -0.0554 0.997 -0.0548 0.806 0.077 0.5868 -0.007 -0.0013 0.0084 -3.749 -0.713 4.462 -1.338 -0.254 1.592 -1.25 -0.238 1.488 10 H 1 -0.6576 -0.2982 0.6919 -0.3462 0.9352 0.074 0.6691 0.1909 0.7182 -0.0016 -0.0012 0.0028 -0.873 -0.621 1.494 -0.311 -0.222 0.533 -0.291 -0.207 0.498 11 H 1 -0.1913 0.7236 0.6632 0.3723 -0.5717 0.7312 0.9082 0.3868 -0.16 -0.0038 -0.001 0.0048 -0.513 -0.137 0.65 -0.183 -0.049 0.232 -0.171 -0.046 0.217 12 C 13 -0.261 0.5496 0.7936 0.3014 0.8274 -0.4738 0.9171 -0.1155 0.3816 -0.0013 -9.0E-4 0.0022 -0.691 -0.5 1.19 -0.246 -0.178 0.425 -0.23 -0.167 0.397 13 H 1 0.257 0.3137 0.9141 0.1934 0.91 -0.3667 0.9469 -0.271 -0.1732 -0.0027 -5.0E-4 0.0033 0.199 0.038 -0.237 0.071 0.014 -0.085 0.066 0.013 -0.079 14 O 17 0.0469 -0.2331 0.9713 0.1893 0.9569 0.2205 0.9808 -0.1735 -0.089 -0.0012 -0.001 0.0022 -0.155 -0.14 0.295 -0.055 -0.05 0.105 -0.052 -0.047 0.098 15 C 13 -0.0473 -0.1205 0.9916 0.3016 0.9446 0.1292 0.9523 -0.3051 0.0083 -8.0E-4 -7.0E-4 0.0015 -0.426 -0.398 0.824 -0.152 -0.142 0.294 -0.142 -0.133 0.275 16 H 1 0.3352 0.1256 0.9338 0.2185 0.9537 -0.2067 0.9165 -0.2733 -0.2922 -0.0011 -0.0011 0.0022 -0.604 -0.573 1.177 -0.216 -0.204 0.42 -0.201 -0.191 0.392 17 H 1 0.1471 0.165 0.9753 0.0287 0.9849 -0.171 0.9887 -0.0532 -0.1401 -8.0E-4 -7.0E-4 0.0015 -0.426 -0.398 0.824 -0.152 -0.142 0.294 -0.142 -0.133 0.275 18 H 1 0.3132 0.3296 0.8907 0.4241 0.7906 -0.4417 0.8497 -0.5161 -0.1078 -0.0042 -0.001 0.0052 -2.261 -0.539 2.799 -0.807 -0.192 0.999 -0.754 -0.18 0.934 19 H 1 0.024 0.9417 -0.3357 0.2327 0.3213 0.918 0.9723 -0.1001 -0.2114 -0.0402 8.0E-4 0.0394 -21.428 0.424 21.004 -7.646 0.151 7.495 -7.148 0.142 7.006 20 H 1 0.1982 0.9085 -0.3679 0.9371 -0.2856 -0.2006 0.2873 0.305 0.908 -0.0819 -0.0708 0.1527 -10.994 -9.502 20.496 -3.923 -3.39 7.313 -3.667 -3.169 6.837 21 C 13 PT3061.600S 2025-06-25T15:41:53.000 -19.28549 -14.48939 -14.47557 -10.34366 -10.34018 -10.33110 -10.32711 -10.31084 -10.26742 -6.80058 -1.17724 -1.12386 -0.99758 -0.87090 -0.85641 -0.78654 -0.74717 -0.70387 -0.67787 -0.66201 -0.60721 -0.58969 -0.56445 -0.56214 -0.54118 -0.53117 -0.52641 -0.51003 -0.49453 -0.47448 -0.45175 -0.43849 -0.41720 -0.41327 -0.38141 -0.33464 -0.31393 -0.17487 0.07283 0.08703 0.10211 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0.25229 0.26007 0.27085 0.27819 0.28746 0.28942 0.29264 0.30244 0.30680 0.31731 0.32191 0.33414 0.34059 0.36043 0.37024 0.37867 0.38241 0.39639 0.40014 0.41248 0.42073 0.42710 0.44214 0.44333 0.45012 0.45870 0.46785 0.47890 0.48922 0.49970 0.50836 0.51794 0.51810 0.52562 0.52690 0.53532 0.54900 0.55477 0.56567 0.56928 0.58082 0.58660 0.59863 0.60715 0.62150 0.63413 0.64216 0.66412 0.67674 0.68227 0.68942 0.71854 0.72580 0.73449 0.74508 0.75345 0.75726 0.76623 0.78420 0.79068 0.80066 0.80536 0.82641 0.83831 0.84989 0.85897 0.86495 0.89466 0.89665 0.90773 0.91034 0.93575 0.94302 0.95397 0.96394 0.97182 0.98922 1.00158 1.01034 1.02179 1.02869 1.04125 1.04485 1.05442 1.06197 1.06439 1.07986 1.08526 1.10536 1.12797 1.13274 1.14258 1.15418 1.16652 1.17195 1.18523 1.19130 1.20428 1.22248 1.23154 1.23721 1.24794 1.26346 1.29630 1.30847 1.32468 1.32784 1.33639 1.34448 1.35487 1.38024 1.38919 1.39721 1.40627 1.42897 1.43756 1.44816 1.45614 1.47277 1.48428 1.49243 1.50348 1.51524 1.52630 1.53467 1.54400 1.55300 1.55560 1.56961 1.57446 1.59812 1.60755 1.61952 1.63941 1.64366 1.67497 1.68897 1.69706 1.70849 1.73881 1.74878 1.75982 1.79341 1.81178 1.81971 1.83895 1.84573 1.85795 1.86486 1.90473 1.92827 1.93487 1.95451 1.99005 2.00471 2.03006 2.06026 2.06944 2.09073 2.10453 2.11343 2.11555 2.15098 2.16527 2.16794 2.17627 2.19928 2.22524 2.24911 2.25623 2.27306 2.27915 2.30039 2.33484 2.34378 2.35316 2.37486 2.39046 2.42501 2.42702 2.47141 2.47237 2.54256 2.57491 2.58362 2.61001 2.63948 2.64883 2.66594 2.68572 2.69551 2.73359 2.74478 2.75559 2.77435 2.78867 2.80729 2.81602 2.82728 2.84381 2.85257 2.86724 2.87740 2.88958 2.89235 2.90317 2.90885 2.93194 2.93983 2.96891 2.97832 2.99015 2.99872 3.00883 3.03223 3.03295 3.04051 3.05614 3.07665 3.08250 3.09089 3.09285 3.10296 3.11775 3.12493 3.14509 3.15250 3.16635 3.18489 3.20161 3.20964 3.23244 3.25200 3.25545 3.26675 3.28291 3.30009 3.30375 3.31494 3.32006 3.33040 3.33742 3.34929 3.37021 3.38528 3.39231 3.39979 3.41154 3.42576 3.44347 3.45051 3.48243 3.49459 3.51205 3.51333 3.53340 3.54269 3.56332 3.57005 3.58588 3.60566 3.61807 3.64159 3.65509 3.66449 3.68927 3.69697 3.70182 3.71140 3.71981 3.74072 3.74322 3.75793 3.76646 3.78993 3.79914 3.80887 3.82326 3.82828 3.85120 3.86060 3.86779 3.87231 3.88357 3.89715 3.90496 3.91830 3.92896 3.94033 3.94954 3.97969 3.98805 4.01041 4.01347 4.03917 4.04951 4.05580 4.07001 4.08367 4.09501 4.11138 4.12551 4.13401 4.14050 4.14692 4.15867 4.17268 4.20808 4.21518 4.23960 4.26345 4.28495 4.29139 4.30708 4.31336 4.31902 4.33830 4.36683 4.37558 4.40351 4.41544 4.44531 4.45824 4.47611 4.51192 4.53790 4.54112 4.55346 4.56118 4.58776 4.62235 4.63254 4.65444 4.69820 4.70955 4.71304 4.72641 4.73397 4.74683 4.75228 4.76902 4.78045 4.79406 4.79814 4.84210 4.88646 4.89345 4.90799 4.93145 4.94388 4.97643 4.98391 5.00971 5.03009 5.04808 5.05900 5.07013 5.07549 5.09461 5.11410 5.13874 5.14985 5.17077 5.18692 5.20663 5.22696 5.23152 5.25677 5.28648 5.29696 5.32351 5.33138 5.34377 5.36348 5.38539 5.40674 5.45282 5.46198 5.49280 5.53301 5.55956 5.57218 5.58686 5.59955 5.63489 5.65675 5.66545 5.71956 5.74763 5.75599 5.79547 5.81159 5.86150 5.86800 6.00462 6.01797 6.06517 6.07129 6.17143 6.18382 6.22580 6.28815 6.38367 6.56403 6.85072 6.87920 6.90779 6.93801 6.95739 7.05595 7.37996 7.50963 16.07850 23.02641 23.07743 23.55706 23.62673 23.66713 23.68554 32.89510 33.01666 44.38130 2-A. 1.1770 -4.9581 1.6621 5.3601 -48.1952 -62.0107 -63.9059 2.4616 -5.1665 1.8839 9.8421 -3.9735 -5.8686 2.4616 -5.1665 1.8839 23.7043 -54.8848 8.0131 -0.1441 -25.5360 8.5008 17.4883 -10.2044 13.3198 4.4728 -1832.9874 -527.3605 -342.2818 -5.7233 -76.9227 53.0818 15.1042 -17.5084 31.3400 -420.2866 -392.5912 -149.8421 -5.7949 -30.4382 13.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON06 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-445.378877 S2=0.770861 S2-1=0. S2A=0.750195 RMSD=7.759e-09 Dipole=0.5212008,-1.9006759,0.7502782 Quadrupole=4.1315152,-2.8303973,-1.301118,0.8021278,-6.6804773,1.4354661 PG=C01 [X(C6H12B1N2O1)] 0 -2.7673661516 -0.6044967697 1.6412044435 0 -1.0909520936 -0.4626415791 0.1726289263 0 -3.5308665468 1.4292481331 1.1942425583 0 -1.3810693162 -2.1945134132 1.3572102102 0 -1.7692900037 0.7307981216 0.1300566739 0 -1.4734607491 1.8861019359 -0.672687288 0 -0.5237497927 1.824636847 -1.4159225532 0 -2.201138717 2.8430993222 -0.5567574467 0 2.0144708923 1.0878499811 0.916013831 0 1.0476564359 1.4966296108 0.6101295668 0 2.5187675636 1.5142448004 1.7833942712 0 2.5901976672 0.0873406838 0.2527405348 0 3.572871432 -0.3161462301 0.536370348 0 1.9938248437 -0.5407177642 -0.7897808074 0 2.8475271108 -1.193399464 -1.6926879274 0 3.4982583196 -1.9253261871 -1.1800693882 0 2.2155853593 -1.7266858268 -2.4136168261 0 3.4825523774 -0.4759471415 -2.2398642869 0 -3.4119140983 -1.0479026897 2.394512699 0 -0.1502103709 -0.6658845181 -0.3313475888 0 -2.8293531404 0.6143816526 1.0489669423 0 -1.6907780213 -1.2673685049 1.1119401075