Gaussian 09 GINC-KIMIK2073 CBGUSER 000146271 EM64L-G09RevD.01 21-Jul-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 130.08370000000002 0 1 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8787.inp" -scrdir="/scratch/" chk=000146271.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 000146271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R17 1 2 2 2 3 3 5 5 6 6 7 7 8 8 8 9 10 4 4 5 8 9 10 6 7 9 11 10 12 13 14 15 16 17 1.2352 1.3741 1.4095 1.483 1.3519 1.3518 1.3905 1.3905 1.3855 1.0841 1.3856 1.0847 1.0964 1.0954 1.0958 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 9 1 2 2 6 5 5 9 5 5 10 2 2 2 13 13 14 3 3 6 3 3 7 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 10 2 6 7 7 9 11 11 10 12 12 13 14 15 14 15 15 6 16 16 7 17 17 121.0712 122.6758 116.2529 116.3691 115.5744 120.1534 120.114 119.7326 117.9137 123.2394 118.8364 117.9013 122.7843 119.3103 111.4421 110.3191 111.6864 109.6194 105.9693 107.6435 124.0367 115.1477 120.815 124.0465 115.1597 120.7936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 8 8 4 4 4 5 5 5 10 10 9 9 2 2 7 7 2 2 6 6 5 5 11 11 5 5 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 5 5 5 5 8 8 8 8 8 8 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 1 1 6 7 6 7 13 14 15 13 14 15 6 16 7 17 9 11 9 11 10 12 10 12 3 16 3 16 3 17 3 17 179.9969 0.062 -149.9445 30.0341 29.9944 -150.027 -140.9552 97.0323 -22.6428 39.1069 -82.9056 157.4194 -0.0048 179.7284 -0.0133 179.8215 179.9719 1.1661 -0.0068 -178.8125 -179.9881 0.7603 -0.0094 -179.261 0.0146 -179.7042 178.8743 -0.8445 0.0204 -179.8056 179.2988 -0.5272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2661 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.49D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00859 0.01065 0.02030 0.02202 0.02239 0.02247 0.02285 0.02295 0.02314 0.02412 0.03605 0.07250 0.07536 0.15405 0.15948 0.15999 0.16015 0.16148 0.16216 0.16381 0.21675 0.22419 0.22958 0.23777 0.24756 0.26593 0.30065 0.34085 0.34242 0.34347 0.35319 0.35389 0.35479 0.35570 0.35868 0.43563 0.44742 0.45421 0.47647 0.49502 0.51207 0.54033 0.54354 0.76561 RFO step: Lambda=-3.73074896D-07. 1 2 0.00119991 0.00000092 0.00000066 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.40944 2.67976 2.69165 2.78259 2.57767 2.59004 2.68147 2.68948 2.66984 2.06519 2.65977 2.06092 2.08589 2.08616 2.08314 2.07115 2.07038 2.01997 2.12035 2.14286 2.02743 1.99957 2.10020 2.12094 2.06205 2.07170 2.12802 2.08347 2.06648 2.10935 2.10736 1.93238 1.93382 1.86499 1.91309 1.90992 1.90891 2.16675 2.02304 2.09340 2.17197 2.01839 2.09282 -3.14152 0.00049 -3.12952 0.01229 0.01165 -3.12972 -2.08866 2.06803 -0.01011 1.05338 -1.07312 3.13193 0.00026 -3.14129 -0.00035 3.14127 3.14150 0.00060 -0.00030 -3.14120 -3.14158 0.00023 0.00022 -3.14115 0.00005 -3.14158 3.14098 -0.00066 0.00011 -3.14151 3.14148 -0.00014 0.00036 -0.00026 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00033 -0.00060 0.00021 0.00016 -0.00003 -0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00001 0.00014 -0.00016 0.00011 0.00005 -0.00002 -0.00002 0.00004 -0.00009 -0.00003 0.00012 -0.00008 -0.00005 -0.00024 0.00009 0.00018 0.00010 0.00000 -0.00001 0.00001 0.00008 0.00000 -0.00008 0.00016 0.00043 0.00105 0.00104 0.00078 0.00077 0.00063 0.00061 0.00066 0.00092 0.00090 0.00095 0.00007 0.00008 -0.00026 0.00001 -0.00020 -0.00023 -0.00019 -0.00022 0.00002 0.00006 0.00001 0.00005 0.00015 0.00014 0.00018 0.00017 0.00022 -0.00006 0.00018 -0.00009 0.00041 -0.00058 -0.00006 0.00009 0.00000 0.00000 -0.00006 -0.00010 -0.00005 0.00000 -0.00008 0.00004 -0.00007 -0.00003 0.00006 0.00000 0.00000 -0.00021 0.00016 0.00006 0.00003 -0.00004 0.00012 -0.00016 0.00004 -0.00002 0.00008 -0.00006 0.00002 -0.00005 0.00003 0.00004 -0.00024 0.00021 -0.00010 -0.00002 0.00012 -0.00002 0.00007 -0.00004 -0.00005 0.00003 0.00002 -0.00015 -0.00038 -0.00281 -0.00251 -0.00258 -0.00228 0.00147 0.00173 0.00160 0.00122 0.00149 0.00135 -0.00012 -0.00029 0.00064 -0.00046 0.00038 0.00011 0.00009 -0.00018 0.00009 -0.00012 0.00038 0.00017 -0.00023 -0.00006 0.00003 0.00021 -0.00078 0.00037 -0.00058 0.00057 0.00073 -0.00118 0.00015 0.00025 -0.00003 -0.00003 -0.00002 -0.00007 -0.00005 -0.00004 -0.00008 0.00000 -0.00008 -0.00006 0.00001 -0.00001 0.00001 -0.00025 0.00022 0.00003 0.00002 0.00011 -0.00004 -0.00005 0.00009 -0.00004 0.00006 -0.00002 -0.00007 -0.00007 0.00015 -0.00004 -0.00029 -0.00003 -0.00001 0.00016 0.00021 -0.00003 0.00006 -0.00003 0.00003 0.00003 -0.00007 0.00001 0.00005 -0.00175 -0.00146 -0.00180 -0.00151 0.00210 0.00234 0.00225 0.00214 0.00238 0.00230 -0.00005 -0.00020 0.00038 -0.00046 0.00018 -0.00012 -0.00010 -0.00040 0.00011 -0.00006 0.00039 0.00023 -0.00008 0.00008 0.00021 0.00037 -0.00056 0.00031 -0.00039 0.00048 2.41017 2.67858 2.69180 2.78284 2.57764 2.59001 2.68145 2.68941 2.66979 2.06514 2.65968 2.06092 2.08581 2.08611 2.08314 2.07114 2.07038 2.01972 2.12058 2.14289 2.02745 1.99968 2.10016 2.12089 2.06214 2.07166 2.12807 2.08345 2.06640 2.10927 2.10751 1.93234 1.93353 1.86496 1.91308 1.91009 1.90912 2.16672 2.02310 2.09337 2.17200 2.01842 2.09276 -3.14150 0.00055 -3.13127 0.01083 0.00986 -3.13123 -2.08657 2.07037 -0.00785 1.05552 -1.07073 3.13423 0.00022 -3.14149 0.00003 3.14081 -3.14150 0.00048 -0.00040 3.14158 -3.14147 0.00018 0.00062 -3.14092 -0.00003 -3.14150 3.14119 -0.00029 -0.00045 -3.14120 3.14109 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000054 0.004950 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.781779e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 5 5 6 6 7 7 8 8 8 9 10 4 4 5 8 9 10 6 7 9 11 10 12 13 14 15 16 17 1.275 1.4181 1.4244 1.4725 1.364 1.3706 1.419 1.4232 1.4128 1.0928 1.4075 1.0906 1.1038 1.104 1.1023 1.096 1.0956 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 9 1 2 2 6 5 5 9 5 5 10 2 2 2 13 13 14 3 3 6 3 3 7 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 10 2 6 7 7 9 11 11 10 12 12 13 14 15 14 15 15 6 16 16 7 17 17 115.7359 121.4874 122.7767 116.1632 114.5671 120.3325 121.5208 118.1467 118.6997 121.9263 119.3739 118.4003 120.8567 120.743 110.7172 110.7999 106.8559 109.6118 109.4305 109.3725 124.1455 115.9118 119.9427 124.4446 115.6454 119.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 4 4 8 8 4 4 4 5 5 5 10 10 9 9 2 2 7 7 2 2 6 6 5 5 11 11 5 5 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 5 5 5 5 8 8 8 8 8 8 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 1 1 6 7 6 7 13 14 15 13 14 15 6 16 7 17 9 11 9 11 10 12 10 12 3 16 3 16 3 17 3 -179.9956 0.0283 -179.3081 0.7042 0.6676 -179.32 -119.6715 118.4893 -0.5792 60.3541 -61.485 179.4465 0.0151 -179.9824 -0.02 179.9814 -180.0052 0.0343 -0.0171 180.0224 -179.9994 0.0134 0.0127 -179.9745 0.0031 -179.9994 179.9646 -0.0379 0.0064 -179.9951 179.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.208944 0.000000 6.233842 4.204756 0.000000 1.235226 1.374123 5.052663 0.000000 3.511633 1.409522 2.795234 2.423676 0.000000 4.598458 2.426790 2.417436 3.635544 1.390510 0.000000 4.090485 2.426287 2.417583 2.883168 1.390485 2.405161 0.000000 2.711289 1.482953 5.039694 2.507524 2.456641 2.843254 3.690799 0.000000 5.834383 3.676323 1.351916 4.764013 2.378408 1.385475 2.728775 4.201418 0.000000 5.461189 3.676005 1.351841 4.243978 2.378331 2.728553 1.385592 4.789744 2.297519 0.000000 4.741285 2.710861 3.374402 3.992626 2.182020 1.084056 3.408974 2.588178 2.131551 3.810722 0.000000 3.804778 2.702590 3.378665 2.659983 2.177946 3.406897 1.084713 4.074275 3.812070 2.137286 4.340006 0.000000 3.648677 2.142459 4.828028 3.332707 2.631290 2.742967 3.804264 1.096445 3.955867 4.720740 2.474209 4.303603 0.000000 3.210375 2.127700 5.308926 3.077485 2.918321 2.930694 4.269942 1.095368 4.289432 5.254639 2.338976 4.777117 1.791242 0.000000 2.382886 2.144997 6.033073 2.667649 3.364370 3.921223 4.444387 1.095832 5.267711 5.650589 3.671111 4.609452 1.750477 1.768703 0.000000 6.737723 4.573364 2.062049 5.725643 3.374700 2.153464 3.813144 4.872361 1.085144 3.261312 2.464313 4.895623 4.536744 4.795030 5.957231 0.000000 6.152119 4.572710 2.062053 4.939204 3.374444 3.812854 2.153278 5.762488 3.261341 1.085064 4.894086 2.472149 5.696307 6.284711 6.554522 4.116970 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13264 0.85896 0.98594 0.91421 0.96310 1.33408 1.03453 0.19005 0.44751 0.37425 1.15934 0.83074 0.84251 0.71962 0.97142 0.95465 1.11772 0.08518 0.09884 0.38568 1.15977 0.83033 0.89451 0.72936 1.17372 0.92942 0.82530 0.28776 -0.10016 0.26396 1.16036 0.82968 0.95402 0.84374 0.89972 1.02195 0.81071 0.00125 0.20854 0.21992 1.17435 0.81412 0.77462 0.23051 0.82373 0.96877 0.81229 -0.10207 -0.15679 0.17412 1.17428 0.81406 0.75191 0.50889 0.93497 0.93725 0.79441 -0.01510 0.13943 0.24291 1.17429 0.81405 0.75394 0.51786 0.94173 0.93183 0.78423 0.04528 0.10960 0.22310 1.17418 0.81440 0.73159 0.71537 0.97299 0.79529 0.94512 0.22489 0.11857 0.20279 1.17439 0.81411 0.76842 0.49302 0.93936 0.90700 0.75861 0.16417 0.12029 0.20980 1.17440 0.81413 0.77064 0.48149 0.92360 0.92514 0.75443 0.15162 0.12875 0.21132 0.51714 0.23159 0.51201 0.21617 0.51027 0.23523 0.51179 0.23728 0.50502 0.21014 0.52096 0.22869 0.52064 0.22579 0.0566 -2.8710 1.0652 3.0627 -77.1344 -49.7146 -58.3256 5.4131 -2.5697 2.0302 -15.4095 12.0103 3.3992 5.4131 -2.5697 2.0302 3.5860 4.9858 -2.5477 9.8046 -19.1730 5.9875 -4.7043 1.3365 1.5262 2.7068 -1781.8861 -400.4594 -91.8887 12.4498 -16.9663 -0.7048 11.9648 7.4400 -4.3030 -285.7385 -256.1009 -87.2571 10.1809 -2.4234 -3.9786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.267162 0.000000 6.309251 4.286507 0.000000 1.275019 1.418066 5.074562 0.000000 3.543214 1.424361 2.862214 2.407039 0.000000 4.731151 2.466516 2.453587 3.722897 1.418974 0.000000 4.059147 2.484750 2.458000 2.784968 1.423213 2.438103 0.000000 2.718958 1.472481 5.224120 2.521976 2.543201 2.938184 3.847485 0.000000 5.963840 3.745438 1.364047 4.841583 2.436185 1.412821 2.768856 4.350719 0.000000 5.465567 3.750217 1.370589 4.191980 2.431477 2.762060 1.407489 4.974357 2.321166 0.000000 4.926084 2.732950 3.420550 4.133970 2.201805 1.092850 3.447137 2.610066 2.169117 3.853443 0.000000 3.672561 2.741368 3.432749 2.450708 2.192509 3.437658 1.090592 4.210765 3.858770 2.177099 4.371581 0.000000 3.478455 2.129911 5.267892 3.247026 2.866222 2.934658 4.203286 1.103803 4.282570 5.187001 2.421755 4.686488 0.000000 3.467181 2.131053 5.281202 3.241112 2.874998 2.941891 4.215829 1.103951 4.292861 5.201295 2.421742 4.698770 1.804186 0.000000 2.187360 2.079594 6.209342 2.537516 3.412344 4.008645 4.563215 1.102348 5.416156 5.812906 3.708825 4.700406 1.800863 1.800337 0.000000 6.896783 4.638949 2.090082 5.833059 3.433901 2.177858 3.864568 5.002338 1.096005 3.301507 2.495927 4.954122 4.803650 4.812291 6.100072 0.000000 6.114621 4.649838 2.092520 4.849591 3.430409 3.857278 2.172372 5.960485 3.297985 1.095596 4.948038 2.511324 6.206368 6.221789 6.729300 4.173575 0.000000 3.3234991 0.8430617 0.6754346 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2654 LenP2D= 9760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.51D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.445764889473 -471.266121370518 0.179643518955 -471.510049589456 -0.243928218938 -471.599639524855 -0.089589935400 -471.611879611381 -0.012240086526 -471.624773827487 -0.012894216106 -471.625216495044 -0.000442667557 -471.625233993453 -0.000017498409 -471.625240429761 -0.000006436308 -471.625317982020 -0.000077552259 -471.625317665808 0.000000316212 -471.625318159264 -0.000000493456 -471.625318172799 -0.000000013535 -471.625318181061 -0.000000008262 -471.625318183117 -0.000000002056 -471.625318183222 -0.000000000105 -471.625318183233 -0.000000000011 -471.625318183237 -0.000000000004 -471.625318183 18 4.701357384685e+02 -2.090547784774e+03 6.535905990937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506282. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22652737e-02 -1.12952870e+00 4.19072945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.052818191 -0.011368168 0.003499142 -0.002274119 -0.036673841 0.016384000 0.014513175 0.000019825 -0.000333950 0.046069142 0.031845905 -0.008334158 -0.020469130 0.010374835 -0.003737834 -0.000542760 -0.015439014 -0.003131775 -0.002973747 0.017874547 0.002813284 -0.008678377 -0.002744797 0.001309211 0.016804928 -0.004540746 -0.001492615 0.013583538 0.008978582 0.000415947 -0.003845362 -0.004284522 -0.000701073 -0.005892329 0.001926200 0.000362658 0.006749501 0.001420885 0.000157756 -0.000820208 -0.005131905 -0.004018814 -0.005165500 0.007315859 -0.003245440 0.003508072 -0.006738494 -0.001540721 0.002251366 0.007164850 0.001594383 0.052818191 0.014086363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.637203585285 -471.637213864003 -0.000010278718 -471.637210858705 0.000003005298 -471.637214044176 -0.000003185471 -471.637214156724 -0.000000112548 -471.637214166238 -0.000000009514 -471.637214167300 -0.000000001062 -471.637214167351 -0.000000000050 -471.637214167349 0.000000000001 -471.637214167338 0.000000000011 -471.637214167 10 4.695387583216e+02 -2.075533104500e+03 6.465023768923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505176. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806573 -14.132506 -14.096930 -14.008226 -9.988936 -9.955280 -9.951755 -9.948952 -9.936171 -9.929512 -1.068192 -0.912290 -0.873818 -0.750394 -0.718926 -0.697814 -0.631472 -0.586400 -0.544507 -0.503477 -0.475957 -0.454264 -0.442808 -0.436243 -0.419241 -0.401934 -0.390012 -0.377450 -0.371212 -0.348512 -0.337168 -0.310276 -0.256150 -0.233711 -0.218015 -0.207568 -0.126453 -0.064296 -0.055930 0.052245 0.073432 0.076222 0.082151 0.091887 0.121888 0.134915 0.141437 0.149845 0.165196 0.175360 0.184065 0.195570 0.206695 0.217512 0.246827 0.260491 0.262743 0.282343 0.301469 0.309404 0.323219 0.331099 0.332575 0.343796 0.371587 0.373890 0.393605 0.408568 0.414378 0.428232 0.447591 0.470767 0.495011 0.499379 0.528843 0.552943 0.581857 0.604954 0.609261 0.630546 0.641115 0.657095 0.667545 0.688720 0.730912 0.837623 0.866867 0.896329 0.912072 0.924494 0.949995 0.959920 1.036132 1.041886 1.074271 1.103595 1.144062 1.175665 1.203095 1.295539 1.311018 1.435231 1.485746 1.628602 22.275468 22.506022 22.517128 22.541034 22.648227 22.689202 31.298640 31.465879 31.507998 41.472537 29.116746 22.048919 22.044404 22.046694 15.957081 15.956604 15.955467 15.955567 15.954113 15.953951 2.487469 2.107862 1.871649 1.849631 1.657612 1.779364 1.897961 1.625383 1.669513 1.415637 1.975949 1.232536 1.507175 1.617153 1.393199 1.204442 1.505316 1.412545 1.142134 1.941948 1.528475 1.546282 1.166385 1.806599 2.143432 2.294182 2.360100 1.438221 1.878822 2.002362 1.906655 1.199389 2.186937 1.426118 1.777093 1.256357 1.302431 1.124269 1.753560 1.374617 2.255305 1.563923 1.196901 1.574234 1.866649 1.302097 0.803994 1.388888 2.525646 1.330439 2.143401 1.465895 1.438751 2.002872 1.854001 1.530449 2.420486 2.589811 1.473328 2.147242 2.273300 2.112305 2.398163 1.939450 2.562729 2.487153 2.737753 2.795546 2.127206 2.145395 2.222718 2.276393 2.221393 2.440734 2.441129 2.678997 2.808443 2.833122 2.569379 2.739514 2.790973 2.773116 2.934730 2.534620 2.554825 2.676754 3.014911 3.312779 2.771796 3.084628 2.746736 3.849984 3.790668 4.970794 57.409533 57.406625 57.394369 57.399467 57.397093 57.384615 80.078695 80.069084 80.070385 105.846152 4.695387583216D+02 PT640.100S 2017-07-21T02:51:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.235279 -0.165698 0.006035 0.050113 0.486369 -0.283005 -0.295915 -0.695206 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41.47254 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80657 -14.13251 -14.09693 -14.00823 -9.98894 -9.95528 -9.95175 -9.94895 -9.93617 -9.92951 -1.06819 -0.91229 -0.87382 -0.75039 -0.71893 -0.69781 -0.63147 -0.58640 -0.54451 -0.50348 -0.47596 -0.45426 -0.44281 -0.43624 -0.41924 -0.40193 -0.39001 -0.37745 -0.37121 -0.34851 -0.33717 -0.31028 -0.25615 -0.23371 -0.21801 -0.20757 -0.12645 -0.06430 -0.05593 0.05225 0.07343 0.07622 0.08215 0.09189 0.12189 0.13491 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0.54599 0.81746 -0.00335 -1.69819 0.42445 -0.00349 0.58537 -0.23521 1.97203 -1.76514 -0.75241 -1.07535 2.29444 1.27196 1.76094 0.59579 -0.13381 0.06636 -0.05686 0.09041 0.04744 0.02273 -0.04608 -0.00397 -0.14592 0.02521 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13273 0.85889 0.98994 0.92887 0.93946 1.36430 0.99435 0.20069 0.47256 0.36891 1.15938 0.83074 0.84290 0.73809 0.96461 0.93242 1.11985 0.10542 0.05230 0.41195 1.15982 0.83029 0.89590 0.74739 1.15869 0.92577 0.82270 0.28775 -0.10249 0.28535 1.16053 0.82954 0.96475 0.86591 0.89692 1.00364 0.77408 0.00511 0.20055 0.23474 1.17442 0.81417 0.77324 0.27071 0.81312 0.96071 0.79532 -0.09368 -0.16130 0.19768 1.17433 0.81412 0.75013 0.53191 0.91799 0.92826 0.78915 -0.01346 0.12858 0.26406 1.17433 0.81410 0.75247 0.53814 0.93192 0.92500 0.77413 0.03226 0.10764 0.23079 1.17419 0.81443 0.73194 0.72345 0.96147 0.79054 0.95789 0.21160 0.10863 0.19986 1.17444 0.81414 0.76817 0.50901 0.92641 0.90532 0.74638 0.16151 0.10870 0.21794 1.17444 0.81415 0.76873 0.50553 0.90717 0.92621 0.74344 0.14675 0.11316 0.22365 0.51425 0.24218 0.50869 0.21243 0.50731 0.24155 0.50727 0.24158 0.49973 0.22030 0.51576 0.24116 0.51553 0.23747 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.250705 -0.157651 -0.011183 0.064230 0.455614 -0.285059 -0.280777 -0.673996 -0.332025 -0.323241 0.243569 0.278884 0.251136 0.251147 0.279978 0.243076 0.247002 0.00000 -1.51392617e-01 -1.20659108e+00 -3.01370954e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3848 -3.0668 -0.0766 3.0918 -76.2189 -49.5018 -59.5995 5.6115 1.6030 -0.3482 -14.4455 12.2716 2.1739 5.6115 1.6030 -0.3482 -6.4868 2.8512 -18.7247 9.8566 -23.6222 -10.2759 -6.0537 1.1975 -6.5314 3.6273 -1813.0445 -430.9105 -81.5408 9.7985 87.9930 -1.0756 -6.0515 60.7078 -7.3897 -298.7456 -269.8701 -94.6575 -5.8381 19.5599 -5.3777 0 -471.6372142 3.947E-9 1.004E-4 -10.7398757,9.123635,1.6162407,4.1719813,1.191794,-0.2588449 C01 [X(C6H7N3O1)] -0.1513926 -1.2065911 -0.0301371 @ -0.000354736 -0.000047155 0.000017375 -0.000127828 0.000228375 0.000017423 -0.000016298 -0.000006298 0.000016113 0.000528050 -0.000146320 -0.000021414 0.000031921 0.000016598 -0.000031207 0.000003072 0.000025532 0.000016030 0.000019446 -0.000044660 0.000004786 -0.000012607 -0.000036089 0.000044952 -0.000013151 -0.000005966 0.000009908 -0.000029379 -0.000002381 -0.000060861 0.000000911 -0.000003068 0.000003182 -0.000010662 0.000006426 -0.000004623 -0.000001115 0.000021184 -0.000024251 0.000007330 0.000006716 0.000007892 -0.000017983 -0.000001013 0.000007214 -0.000009857 -0.000006619 -0.000002802 0.000002887 -0.000005261 0.000000283 130.08370000000002 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000146271 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27973.inp" -scrdir="/scratch/" chk=000146271-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 000146271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000536 0.000101 0.027966 0.008916 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.118017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 487.8547509867 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.267161 0.000000 6.309251 4.286507 0.000000 1.275020 1.418066 5.074562 0.000000 3.543214 1.424361 2.862214 2.407039 0.000000 4.731150 2.466516 2.453587 3.722897 1.418974 0.000000 4.059148 2.484751 2.457999 2.784968 1.423213 2.438104 0.000000 2.718958 1.472482 5.224120 2.521977 2.543202 2.938184 3.847486 0.000000 5.963840 3.745439 1.364046 4.841584 2.436185 1.412821 2.768856 4.350720 0.000000 5.465567 3.750216 1.370589 4.191979 2.431476 2.762060 1.407488 4.974356 2.321166 0.000000 4.926085 2.732951 3.420550 4.133971 2.201806 1.092850 3.447138 2.610066 2.169118 3.853442 0.000000 3.672561 2.741368 3.432750 2.450707 2.192509 3.437658 1.090592 4.210765 3.858770 2.177099 4.371581 0.000000 3.478455 2.129912 5.267891 3.247026 2.866222 2.934657 4.203287 1.103803 4.282570 5.187001 2.421755 4.686488 0.000000 3.467180 2.131053 5.281202 3.241112 2.874998 2.941891 4.215829 1.103950 4.292861 5.201294 2.421742 4.698769 1.804186 0.000000 2.187360 2.079594 6.209343 2.537517 3.412345 4.008645 4.563215 1.102349 5.416156 5.812906 3.708826 4.700405 1.800863 1.800338 0.000000 6.896783 4.638949 2.090082 5.833059 3.433901 2.177859 3.864568 5.002338 1.096005 3.301507 2.495926 4.954122 4.803650 4.812290 6.100072 0.000000 6.114621 4.649838 2.092520 4.849591 3.430408 3.857278 2.172371 5.960485 3.297985 1.095597 4.948038 2.511324 6.206368 6.221789 6.729301 4.173575 0.000000 C6H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,6,7,9,10,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3C3CC3C3HHHHHHH/rB:;;s1s2;s2;s5;s5;s2;s3s6;s3s7;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 3.3234990 0.8430618 0.6754346 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= 2775 NPrTT= 14427 LenC2= 2654 LenP2D= 9760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.51D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.448598053161 -471.390347673494 0.058250379668 -471.164448095938 0.225899577555 -471.511118222053 -0.346670126114 -471.591392751305 -0.080274529252 -471.626220685550 -0.034827934245 -471.636303495708 -0.010082810158 -471.636913501620 -0.000610005912 -471.637094461443 -0.000180959823 -471.637116213465 -0.000021752022 -471.637118453611 -0.000002240145 -471.637120201376 -0.000001747766 -471.637208162113 -0.000087960736 -471.637208206304 -0.000000044191 -471.637208219007 -0.000000012703 -471.637208272448 -0.000000053442 -471.637208276878 -0.000000004429 -471.637208278184 -0.000000001306 -471.637208278210 -0.000000000026 -471.637208278222 -0.000000000012 -471.637208278 20 4.695388406385e+02 -2.075533326070e+03 6.465025261666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505364. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498235. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 5.06D+02 1.83D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 3.12D+02 4.70D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.44D+00 1.74D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 1.47D-03 5.27D-03. 38 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 2.63D-07 6.60D-05. 9 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 1.60D-11 5.08D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.51D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.72D-15 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.419 -6.551 95.106 -0.020 -0.094 40.646 329.444 -45.196 203.422 -0.190 -0.223 61.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.300S 2017-07-21T02:53:21.000+02:00 -18.80657 -14.13250 -14.09692 -14.00822 -9.98893 -9.95528 -9.95175 -9.94895 -9.93617 -9.92951 -1.06819 -0.91229 -0.87382 -0.75039 -0.71892 -0.69781 -0.63147 -0.58640 -0.54450 -0.50347 -0.47595 -0.45426 -0.44281 -0.43624 -0.41924 -0.40193 -0.39001 -0.37745 -0.37121 -0.34851 -0.33717 -0.31027 -0.25615 -0.23371 -0.21801 -0.20757 -0.12645 -0.06429 -0.05593 0.05225 0.07344 0.07623 0.08216 0.09189 0.12189 0.13491 0.14144 0.14986 0.16520 0.17536 0.18407 0.19558 0.20672 0.21752 0.24684 0.26054 0.26276 0.28237 0.30148 0.30943 0.32323 0.33111 0.33260 0.34383 0.37163 0.37391 0.39362 0.40856 0.41442 0.42825 0.44759 0.47079 0.49502 0.49937 0.52884 0.55295 0.58186 0.60495 0.60927 0.63055 0.64110 0.65708 0.66757 0.68872 0.73091 0.83762 0.86687 0.89632 0.91209 0.92449 0.95000 0.95994 1.03614 1.04190 1.07429 1.10361 1.14406 1.17568 1.20310 1.29554 1.31103 1.43524 1.48575 1.62860 22.27547 22.50602 22.51712 22.54104 22.64823 22.68920 31.29865 31.46588 31.50800 41.47254 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.250715 -0.157684 -0.011219 0.064213 0.455763 -0.285046 -0.280906 -0.673950 -0.332004 -0.323185 0.243542 0.278910 0.251127 0.251130 0.279955 0.243074 0.246994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.250715 -0.157684 -0.011219 0.064213 0.455763 -0.041504 -0.001996 0.108263 -0.088930 -0.076191 0.00000 1.77925658e-01 1.20327944e+00 9.89804998e-03 1.39419376e+02 -6.55105474e+00 9.51063528e+01 -2.03639372e-02 -9.44759749e-02 4.06458980e+01 -12.1582 -0.0006 -0.0002 0.0009 7.6207 8.7127 41.5005 119.8837 182.4558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3147 119.8723 182.4440 194.2715 266.8448 334.8298 363.6798 377.1048 402.4409 439.9651 541.3601 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