Gaussian 09 GINC-KIMIK2070 CBGUSER 000097443 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21026.inp" -scrdir="/scratch/" chk=000097443.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 3 3 6 12 13 7 9 8 14 10 12 11 15 11 13 16 1.2549 1.2548 1.4199 1.1598 1.1601 1.3948 1.3949 1.3949 1.0886 1.3949 1.4332 1.3949 1.087 1.3948 1.433 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 7 6 6 8 7 7 10 6 6 11 8 8 11 9 9 10 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 7 9 9 8 14 14 10 12 12 11 15 15 11 13 13 10 16 16 122.0166 118.9832 119.0002 120.0379 119.9641 119.998 120.005 121.0573 118.9377 119.9931 118.4082 121.5988 120.001 122.0302 117.9688 120.0077 121.6116 118.3807 119.9952 119.0454 120.9595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 4 5 4 5 12 13 12 13 8 10 8 10 5 4 5 4 -1 -1 -2 -2 180.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9945 179.9895 179.9878 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 1 1 2 2 3 3 9 9 3 3 7 7 6 6 14 14 7 7 12 12 6 6 15 15 8 8 13 13 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 9 7 9 8 14 8 14 11 15 11 15 10 12 10 12 11 13 11 13 10 16 10 16 9 16 9 16 179.9521 0.0036 -0.0672 179.9842 -179.9438 0.0297 0.0047 179.9782 179.9533 -0.0518 0.0047 179.9996 -0.0047 179.9768 -179.9788 0.0028 -0.0047 -179.9948 -179.9857 0.0242 -0.0142 179.9966 179.9907 0.0016 0.0142 -179.9968 -179.9953 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 19197 LenC2= 3296 LenP2D= 11972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.61D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01428 0.01649 0.01652 0.01944 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07431 0.07655 0.09143 0.13025 0.15933 0.16004 0.17006 0.22250 0.23546 0.24957 0.25003 0.25140 0.25441 0.25848 0.34151 0.34990 0.35126 0.35185 0.39962 0.40571 0.42353 0.42598 0.46002 0.46458 0.46497 0.47818 0.64766 0.81467 1.21720 1.27806 RFO step: Lambda=-9.45904103D-07. 1 2 3 0.00137918 0.00000334 0.00000000 0.00000356 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.43455 2.43405 2.81881 2.25752 2.25821 2.65777 2.66582 2.67487 2.06510 2.71079 2.71909 2.65777 2.06503 2.68376 2.71791 2.06598 2.17840 2.05089 2.05390 2.06925 2.07455 2.13938 2.07400 2.09368 2.11550 2.08823 2.08755 2.10741 2.06912 2.08715 2.12691 2.09105 2.10476 2.08738 2.10459 2.10004 2.07856 3.14675 3.16001 3.14050 3.14071 3.14147 -0.00012 -0.00004 3.14156 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00001 -3.14159 -0.00002 3.14156 3.14158 -0.00003 0.00002 -3.14156 -3.14156 0.00005 0.00000 3.14158 -3.14159 -0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00002 0.00003 0.00005 0.00019 0.00018 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00005 -0.00002 0.00009 -0.00007 0.00000 -0.00003 0.00003 0.00039 -0.00025 0.00009 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00032 -0.00010 -0.00010 -0.00009 -0.00007 -0.00008 -0.00005 -0.00008 -0.00006 -0.00010 -0.00005 -0.00009 -0.00011 -0.00002 -0.00020 0.00012 0.00009 -0.00001 -0.00006 0.00007 -0.00005 -0.00003 0.00008 0.00001 0.00010 -0.00011 -0.00006 -0.00010 0.00016 0.00001 -0.00001 0.00001 0.00002 0.00010 -0.00012 0.00481 -0.00281 0.00096 0.00078 0.00019 0.00020 -0.00023 -0.00023 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00044 0.00024 0.00023 0.00012 0.00007 0.00009 0.00012 0.00010 0.00006 0.00012 0.00012 0.00013 0.00015 0.00003 0.00045 -0.00026 -0.00019 0.00003 0.00014 -0.00017 0.00010 0.00009 -0.00019 0.00001 -0.00018 0.00017 0.00013 0.00026 -0.00040 -0.00005 0.00017 -0.00012 -0.00003 -0.00026 0.00029 0.00016 -0.00047 0.00030 0.00022 -0.00006 -0.00008 0.00015 0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00012 0.00013 0.00013 0.00003 0.00000 0.00001 0.00007 0.00002 0.00000 0.00002 0.00006 0.00004 0.00004 0.00001 0.00025 -0.00014 -0.00011 0.00002 0.00008 -0.00010 0.00005 0.00005 -0.00011 0.00002 -0.00007 0.00005 0.00008 0.00016 -0.00024 -0.00004 0.00015 -0.00011 -0.00001 -0.00016 0.00017 0.00498 -0.00328 0.00127 0.00100 0.00013 0.00012 -0.00009 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 2.43456 2.43406 2.81892 2.25765 2.25834 2.65780 2.66583 2.67488 2.06517 2.71081 2.71909 2.65779 2.06509 2.68381 2.71795 2.06598 2.17865 2.05075 2.05379 2.06927 2.07463 2.13928 2.07405 2.09374 2.11539 2.08825 2.08747 2.10746 2.06920 2.08731 2.12667 2.09100 2.10492 2.08727 2.10458 2.09988 2.07872 3.15172 3.15673 3.14176 3.14171 -3.14159 0.00000 -0.00013 3.14146 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000070 0.006517 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550767e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 3 3 6 12 13 7 9 8 14 10 12 11 15 11 13 16 1.2883 1.288 1.4916 1.1946 1.195 1.4064 1.4107 1.4155 1.0928 1.4345 1.4389 1.4064 1.0928 1.4202 1.4383 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 3 3 7 6 6 8 7 7 10 6 6 11 8 8 11 9 9 10 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 7 9 9 8 14 14 10 12 12 11 15 15 11 13 13 10 16 16 124.8131 117.5071 117.6798 118.5593 118.8632 122.5775 118.8316 119.9593 121.2092 119.6468 119.6076 120.7456 118.552 119.5849 121.863 119.8082 120.594 119.5979 120.584 120.3236 119.0924 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 4 5 4 12 13 12 8 10 8 5 4 5 -1 -1 -2 180.2952 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001 181.0553 179.9373 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 1 1 2 2 3 3 9 9 3 3 7 7 6 6 14 14 7 7 12 12 6 6 15 15 8 8 13 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 9 7 9 8 14 8 14 11 15 11 15 10 12 10 12 11 13 11 13 10 16 10 16 9 16 9 -180.0072 -0.0066 -0.0023 179.9983 -179.9991 0.0008 0.0003 -179.9999 -180.0004 -0.0004 0.0003 -179.9998 -0.0011 179.9982 179.999 -0.0016 0.0014 180.0019 180.0021 0.0026 0.0 179.9995 180.0001 -0.0004 -0.0009 -180.0004 -180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.195214 0.000000 1.254913 1.254792 0.000000 7.050109 5.864971 5.890665 0.000000 7.479795 7.502423 6.802102 4.112733 0.000000 2.306018 2.306116 1.419898 4.820064 5.382317 0.000000 3.570116 2.728629 2.438058 3.480124 4.856384 1.394754 0.000000 4.721584 4.122778 3.714443 2.593060 3.530116 2.415990 1.394921 0.000000 2.726906 3.569657 2.437270 5.382262 4.819899 1.394891 2.415880 2.789724 0.000000 4.940732 4.941746 4.209585 3.529887 2.593161 2.789687 2.415937 1.394860 2.415895 0.000000 4.121110 4.721723 3.713939 4.856132 3.479725 2.416078 2.789718 2.415978 1.394941 1.394762 0.000000 5.981768 4.995283 4.867063 1.159836 3.641469 3.713468 2.429445 1.433224 4.222581 2.468753 3.739322 0.000000 6.338446 6.353581 5.642188 3.641382 1.160127 4.222346 3.739270 2.468741 3.713040 1.433034 2.428799 2.896959 0.000000 3.931338 2.443541 2.683557 3.423371 5.669675 2.167235 1.088578 2.144823 3.409461 3.395221 3.878162 2.621645 4.610753 0.000000 2.459407 3.945661 2.698265 6.469004 5.600721 2.176116 3.414150 3.876194 1.086961 3.386806 2.132969 5.309250 4.561087 4.328550 0.000000 4.767001 5.675539 4.580498 5.691601 3.460624 3.395183 3.877220 3.407976 2.145209 2.165410 1.087611 4.630040 2.655774 4.965717 2.432771 0.000000 1.6508261 0.5155869 0.3928819 -10.02044 -10.01546 -10.01365 -9.98774 -9.98512 -9.98338 -9.98302 -9.98266 -1.17867 -1.00775 -0.90262 -0.89037 -0.87925 -0.81949 -0.77653 -0.72349 -0.65923 -0.61888 -0.58287 -0.52542 -0.52506 -0.51696 -0.51039 -0.46624 -0.45936 -0.43537 -0.42953 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13269 0.85885 0.98810 0.92329 1.17315 1.10727 1.03369 0.32511 0.28418 0.35459 1.13269 0.85885 0.98834 0.92272 1.34201 0.93870 1.03330 0.41820 0.19053 0.35382 1.15951 0.83051 0.89719 0.58271 1.02244 0.96706 0.98639 0.16523 0.05528 0.30456 1.16042 0.82957 0.95367 0.76447 0.92799 0.97684 0.81357 0.16626 0.16328 0.20079 1.16043 0.82956 0.95435 0.76277 1.07814 0.83154 0.80765 0.13899 0.19010 0.19893 1.17429 0.81396 0.77350 0.28500 0.81650 0.96366 0.84320 -0.06457 -0.24998 0.21255 1.17434 0.81389 0.75571 0.59735 0.91875 0.97869 0.73485 0.14781 0.21206 0.18838 1.17425 0.81388 0.75652 0.40182 0.92698 0.90461 0.82323 -0.13789 -0.18024 0.20271 1.17436 0.81401 0.75902 0.55695 0.95421 0.94391 0.72897 0.12848 0.11409 0.19543 1.17428 0.81385 0.76147 0.40590 0.89546 0.94371 0.80474 -0.03388 -0.24808 0.19257 1.17436 0.81396 0.75611 0.56470 0.92128 0.95970 0.74830 0.05142 0.14344 0.21536 1.17448 0.81359 0.77977 0.28269 0.87340 0.89843 0.81216 0.20913 0.19161 0.19934 1.17449 0.81359 0.78072 0.28433 0.95130 0.81911 0.81132 0.14776 0.25221 0.19961 0.50464 0.17198 0.50749 0.18551 0.51236 0.20482 1.4344 3.0590 0.0024 3.3786 -108.5866 -74.3541 -71.1179 -0.8285 0.0019 0.0022 -23.9004 10.3321 13.5683 -0.8285 0.0019 0.0022 9.7040 36.9616 -0.0010 22.3336 3.3263 0.0418 1.5651 -2.9603 0.0100 0.0106 -3009.4037 -849.4292 -68.7642 51.4170 0.0430 -52.6102 -0.0083 -0.0070 -0.0027 -660.3898 -386.6674 -154.2855 0.0363 -0.0139 -1.5769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.283309 0.000000 1.288308 1.288044 0.000000 7.193019 5.966701 6.016568 0.000000 7.600913 7.620184 6.927787 4.145128 0.000000 2.379046 2.380983 1.491647 4.890031 5.436198 0.000000 3.642391 2.763974 2.491775 3.550647 4.935035 1.406431 0.000000 4.807622 4.179049 3.788843 2.633497 3.590293 2.429340 1.415482 0.000000 2.769188 3.650199 2.499319 5.482528 4.899459 1.410692 2.470764 2.849063 0.000000 5.021426 5.024782 4.294971 3.587585 2.633137 2.803323 2.463760 1.434487 2.455104 0.000000 4.174914 4.802074 3.783777 4.938817 3.548217 2.421711 2.840629 2.469837 1.406434 1.420186 0.000000 6.087009 5.067482 4.958653 1.194627 3.673195 3.745873 2.467076 1.438879 4.287932 2.497704 3.790418 0.000000 6.427265 6.436642 5.733154 3.663570 1.194994 4.241517 3.782838 2.495279 3.762823 1.438254 2.470468 2.902082 0.000000 3.967929 2.420195 2.689925 3.547685 5.778365 2.169639 1.092804 2.191084 3.451660 3.464308 3.933124 2.711142 4.681264 0.000000 2.422850 3.971710 2.693887 6.574655 5.730316 2.169417 3.448276 3.941368 1.092768 3.456502 2.189710 5.380144 4.657452 4.333930 0.000000 4.841069 5.776279 4.670101 5.755577 3.501712 3.419882 3.933827 3.455647 2.173916 2.173020 1.093267 4.667244 2.678444 5.026378 2.535315 0.000000 1.6012018 0.4988834 0.3803717 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 133 133 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 19197 LenC2= 3285 LenP2D= 11889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -620.159060623469 -620.245090470140 -0.086029846671 -620.365364513956 -0.120274043816 -619.739314295111 0.626050218845 -620.355825822749 -0.616511527638 -620.423461845714 -0.067636022965 -620.429678827841 -0.006216982127 -620.433297846520 -0.003619018680 -620.433410134059 -0.000112287539 -620.433415049924 -0.000004915864 -620.433322808964 0.000092240959 -620.433319117974 0.000003690990 -620.433323087928 -0.000003969954 -620.433323190315 -0.000000102387 -620.433323217034 -0.000000026719 -620.433323242979 -0.000000025945 -620.433323243971 -0.000000000992 -620.433323244064 -0.000000000093 -620.433323244077 -0.000000000014 -620.433323244078 0.000000000000 -620.433323244 20 6.184912767571e+02 -2.786168638195e+03 8.778419787524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.64324428e-01 1.20350578e+00 9.36817686e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 0.024897456 0.043038184 -0.000051075 0.005507349 -0.049805018 0.000005279 0.010778137 -0.002899908 0.000072036 -0.049129444 -0.058495770 -0.000021879 -0.074040901 0.018804805 -0.000016808 -0.030284639 0.005871954 -0.000050855 0.007726460 -0.015453413 -0.000013063 -0.003343142 -0.021642819 -0.000016636 0.003184974 0.018283315 0.000024501 -0.021679607 0.017262561 0.000029644 0.008475913 0.010293758 -0.000003195 0.043220044 0.054877815 0.000038975 0.066597226 -0.019982988 -0.000000064 0.004218630 -0.001779742 0.000009385 0.007202110 -0.000843887 -0.000007634 -0.003330565 0.002471153 0.000001391 0.074040901 0.024834254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.447890313801 -620.447934879643 -0.000044565841 -620.447934669854 0.000000209789 -620.447934708376 -0.000000038522 -620.447935304823 -0.000000596447 -620.447935771522 -0.000000466699 -620.447936031624 -0.000000260103 -620.447936031901 -0.000000000277 -620.447936032009 -0.000000000107 -620.447936032024 -0.000000000015 -620.447936032021 0.000000000003 -620.447936032 11 6.175650735857e+02 -2.762005969609e+03 8.664192223210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.48523 -0.53384 -0.34523 -0.00065 -0.81226 -0.21298 -0.60064 0.00039 -0.00647 1.04055 0.89622 -1.86351 -0.63010 0.04780 1.61298 -0.04713 0.00199 0.03299 1.04395 0.55104 0.00889 -0.26359 -1.96823 -0.00037 0.05903 -0.22323 0.75087 0.00015 0.25800 0.00054 0.28299 0.41114 -2.31884 1.18942 0.00450 -0.32761 -0.01187 0.88971 0.00110 -0.41541 1.10466 0.47137 0.00130 1.80584 0.11446 0.04954 0.40023 -0.54386 0.05519 0.38934 -1.90188 1.85181 -0.12925 0.37151 -0.18746 0.54057 3.09684 0.89740 1.62338 -0.05141 1.94799 -2.32945 0.56785 -0.42518 -0.05076 0.04600 -0.11794 -0.11204 0.08922 0.01730 0.02701 0.09292 -0.06904 0.02560 0.00069 0.00008 -0.05084 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13278 0.85879 0.99404 0.93149 1.18008 1.06953 1.03136 0.33994 0.28401 0.36285 1.13278 0.85879 0.99439 0.93086 1.34424 0.90556 1.03093 0.42878 0.19406 0.36180 1.15966 0.83047 0.89488 0.64388 0.99905 0.94684 0.96435 0.17348 0.05063 0.31022 1.16051 0.82952 0.96037 0.78323 0.91802 0.95534 0.80759 0.17590 0.17336 0.21298 1.16051 0.82952 0.96091 0.78213 1.05452 0.82231 0.80314 0.14648 0.20196 0.21144 1.17441 0.81398 0.77229 0.35007 0.78613 0.95250 0.82952 -0.07173 -0.24783 0.21978 1.17437 0.81392 0.75581 0.60620 0.90874 0.97242 0.73337 0.14216 0.19365 0.19385 1.17431 0.81392 0.75493 0.43392 0.91514 0.89118 0.81487 -0.13164 -0.18978 0.21027 1.17439 0.81404 0.75895 0.56757 0.94907 0.93356 0.72882 0.11953 0.10059 0.20022 1.17434 0.81391 0.75884 0.43742 0.88582 0.92532 0.80028 -0.04743 -0.23883 0.20199 1.17440 0.81399 0.75633 0.57722 0.91223 0.95138 0.74323 0.05388 0.13976 0.21839 1.17453 0.81365 0.78231 0.31678 0.86320 0.88396 0.79972 0.20301 0.18386 0.20467 1.17454 0.81365 0.78309 0.31789 0.94081 0.80568 0.79902 0.13258 0.25483 0.20533 0.50130 0.17917 0.50325 0.19295 0.50952 0.21054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C H H H -0.184860 -0.182178 0.026531 0.023188 0.027086 0.420871 -0.494486 0.312877 -0.346735 0.288358 -0.340814 -0.225695 -0.227413 0.319530 0.303804 0.279937 0.00000 6.58041225e-01 1.18950053e+00 1.15880045e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6726 3.0234 0.0003 3.4552 -108.4977 -74.4058 -71.8961 -1.0181 -0.0006 0.0055 -23.5645 10.5274 13.0371 -1.0181 -0.0006 0.0055 16.3173 36.8999 -0.0064 23.5811 4.1941 0.0102 2.1930 -2.9340 -0.0063 -0.0151 -3104.4181 -874.4463 -70.3400 46.9236 -0.0623 -57.1201 0.0632 -0.0144 0.0193 -679.2672 -402.7516 -159.3652 0.0601 0.0148 -2.5420 0 -620.447936 5.396E-9 1.025E-4 -17.519645,7.8268657,9.6927793,-0.756951,-0.0004778,0.0040964 C01 [X(C8H3N3O2)] 0.6580412 1.1895005 0.0001159 @ -0.000019581 0.000032237 0.000003973 -0.000040270 -0.000046641 0.000003529 0.000104278 -0.000033896 -0.000009489 -0.000006825 -0.000250571 -0.000041103 -0.000201341 -0.000051908 0.000032777 -0.000015172 0.000018340 0.000005061 -0.000004323 0.000053262 -0.000003193 0.000162378 -0.000116107 -0.000036138 0.000005503 -0.000081744 -0.000002391 -0.000068863 -0.000191231 0.000028184 -0.000036734 0.000038075 0.000004204 -0.000128281 0.000383049 0.000081485 0.000231276 0.000225853 -0.000065534 -0.000011547 -0.000027174 -0.000001941 -0.000005051 0.000036114 -0.000000788 0.000034554 0.000012339 0.000001365 170.10449999999997 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000097443 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15482.inp" -scrdir="/scratch/" chk=000097443-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000103 0.007199 0.001777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.5737518585 136 324 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.283309 0.000000 1.288308 1.288044 0.000000 7.193018 5.966701 6.016567 0.000000 7.600913 7.620184 6.927786 4.145127 0.000000 2.379046 2.380983 1.491648 4.890030 5.436197 0.000000 3.642391 2.763975 2.491774 3.550647 4.935034 1.406431 0.000000 4.807621 4.179049 3.788843 2.633496 3.590293 2.429339 1.415482 0.000000 2.769188 3.650200 2.499319 5.482527 4.899459 1.410692 2.470764 2.849062 0.000000 5.021426 5.024782 4.294970 3.587585 2.633137 2.803323 2.463759 1.434487 2.455104 0.000000 4.174914 4.802075 3.783777 4.938817 3.548217 2.421711 2.840630 2.469838 1.406433 1.420186 0.000000 6.087009 5.067482 4.958653 1.194627 3.673194 3.745872 2.467076 1.438878 4.287931 2.497704 3.790419 0.000000 6.427265 6.436642 5.733154 3.663570 1.194994 4.241516 3.782838 2.495279 3.762823 1.438254 2.470468 2.902081 0.000000 3.967929 2.420195 2.689925 3.547686 5.778365 2.169638 1.092804 2.191083 3.451660 3.464308 3.933124 2.711143 4.681264 0.000000 2.422850 3.971710 2.693887 6.574654 5.730316 2.169416 3.448275 3.941367 1.092767 3.456502 2.189710 5.380143 4.657452 4.333929 0.000000 4.841070 5.776280 4.670101 5.755577 3.501712 3.419882 3.933828 3.455647 2.173917 2.173020 1.093267 4.667244 2.678444 5.026379 2.535315 0.000000 C8H3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,13,12,10,8,6,5,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.1,10.1,12.1,13.1/rA:16O1O1NN1N1C3C3C3C3C3C3C2C2HHH/rB:;s1s2;;;s3;s6;s7;s6;s8;s9s10;s4s8;s5s10;s7;s9;s11;/rC:;;;;;;;;;;;;;;;; 1.6012020 0.4988834 0.3803717 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 19197 LenC2= 3285 LenP2D= 11889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -620.162026339338 -620.244816228843 -0.082789889505 -620.362572793834 -0.117756564990 -619.532286051172 0.830286742662 -620.342116359611 -0.809830308439 -620.437453096434 -0.095336736824 -620.437284573709 0.000168522725 -620.447905896194 -0.010621322484 -620.448010234262 -0.000104338068 -620.448018113075 -0.000007878813 -620.448021815965 -0.000003702890 -620.447935341078 0.000086474888 -620.447935062917 0.000000278160 -620.447935418031 -0.000000355114 -620.447935419052 -0.000000001021 -620.447935466639 -0.000000047587 -620.447935480457 -0.000000013818 -620.447935481029 -0.000000000571 -620.447935481054 -0.000000000026 -620.447935481067 -0.000000000013 -620.447935481074 -0.000000000007 -620.447935481 21 6.175650793991e+02 -2.762006004502e+03 8.664192377629e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689250. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.94D-15 1.96D-09 XBig12= 5.79D+02 1.19D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.94D-15 1.96D-09 XBig12= 6.10D+02 5.79D+00. 48 vectors produced by pass 2 Test12= 7.94D-15 1.96D-09 XBig12= 2.48D+00 2.27D-01. 48 vectors produced by pass 3 Test12= 7.94D-15 1.96D-09 XBig12= 3.34D-03 1.33D-02. 46 vectors produced by pass 4 Test12= 7.94D-15 1.96D-09 XBig12= 1.09D-06 1.37D-04. 18 vectors produced by pass 5 Test12= 7.94D-15 1.96D-09 XBig12= 1.38D-10 1.52D-06. 2 vectors produced by pass 6 Test12= 7.94D-15 1.96D-09 XBig12= 7.11D-14 3.70D-08. 1 vectors produced by pass 7 Test12= 7.94D-15 1.96D-09 XBig12= 2.54D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.796 4.653 126.168 -0.004 0.007 41.541 401.461 29.088 338.015 -0.015 0.035 60.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507.400S 2017-06-27T15:29:37.000+02:00 -18.83683 -18.83681 -14.24762 -14.06190 -14.05887 -10.02456 -10.02031 -10.01922 -9.99144 -9.99104 -9.98850 -9.98848 -9.98722 -1.14729 -0.99286 -0.88974 -0.87647 -0.86527 -0.80162 -0.77133 -0.70982 -0.65752 -0.61555 -0.57756 -0.52842 -0.50995 -0.50684 -0.50561 -0.46831 -0.45922 -0.43235 -0.42700 -0.39715 -0.36410 -0.35849 -0.34338 -0.34027 -0.33691 -0.33531 -0.30553 -0.29886 -0.29136 -0.29105 -0.27406 -0.17989 -0.13768 -0.11520 -0.06246 -0.04895 -0.01863 -0.01194 0.01070 0.05110 0.07704 0.07993 0.08517 0.10193 0.12149 0.12868 0.15001 0.16139 0.18025 0.20281 0.21626 0.22286 0.23722 0.24850 0.25244 0.25430 0.27544 0.29188 0.30918 0.32119 0.32167 0.32368 0.33060 0.34667 0.35002 0.35556 0.35758 0.36552 0.40136 0.40629 0.41742 0.42819 0.46270 0.49111 0.49343 0.50050 0.50635 0.53408 0.53968 0.57065 0.57141 0.61521 0.62247 0.62498 0.64766 0.65637 0.67486 0.69650 0.70727 0.72246 0.78501 0.80661 0.81761 0.85368 0.87179 0.89396 0.94045 0.97678 1.01154 1.02232 1.04043 1.10578 1.15892 1.25068 1.26225 1.33825 1.36116 1.38818 1.51707 1.71858 22.18145 22.44824 22.50879 22.55941 22.57417 22.62199 22.64638 22.70404 31.30426 31.42780 31.46951 41.41325 41.52123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C H H H -0.184860 -0.182178 0.026531 0.023187 0.027086 0.420871 -0.494486 0.312880 -0.346734 0.288356 -0.340815 -0.225695 -0.227414 0.319530 0.303804 0.279937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.184860 -0.182178 0.026531 0.023187 0.027086 0.420871 -0.174956 0.312880 -0.042930 0.288356 -0.060878 -0.225695 -0.227414 0.00000 -6.57128513e-01 -1.19000550e+00 1.16158403e-04 1.79795641e+02 4.65253816e+00 1.26168242e+02 -3.65484499e-03 7.06819480e-03 4.15405065e+01 -4.6055 -1.5917 -0.0009 -0.0003 0.0003 7.0701 53.2323 78.6529 109.7179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2306 78.6506 109.7178 136.8146 137.8117 222.5707 252.1213 322.6911 378.4051 404.6494 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