Gaussian 09 GINC-KIMIK2063 CBGUSER 000146270 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:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7387.inp" -scrdir="/scratch/" chk=000146270.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 000146270 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 6 6 7 7 7 8 8 9 9 10 4 4 5 7 5 10 6 8 11 12 13 14 9 15 10 16 17 1.2353 1.3704 1.4168 1.4798 1.3518 1.3519 1.3855 1.3904 1.0844 1.0962 1.0961 1.0951 1.3906 1.0859 1.3856 1.0839 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 2 2 3 5 5 8 2 2 2 12 12 13 6 6 9 8 8 10 3 3 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 10 2 3 6 6 8 11 11 12 13 14 13 14 14 9 15 15 10 16 16 9 17 17 120.8115 123.1859 116.0026 116.3714 115.3098 118.73 117.2232 124.0468 117.9047 124.3667 117.7286 110.3693 110.3602 112.7959 109.1667 106.9956 107.0047 119.7345 120.1886 120.077 117.9091 121.0083 121.0826 124.0335 115.1697 120.7968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 7 7 4 4 4 5 5 5 10 10 5 5 2 2 3 3 5 5 11 11 6 6 15 15 8 8 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 5 5 5 5 7 7 7 7 7 7 5 5 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 1 1 3 6 3 6 12 13 14 12 13 14 2 6 9 17 8 11 8 11 9 15 9 15 10 16 10 16 3 17 3 17 179.9972 0.0525 -179.9607 0.057 -0.0122 -179.9944 -119.7264 119.5203 -0.1057 60.3264 -60.4269 179.9471 179.9995 -0.0195 0.0002 -179.9928 -179.9949 -0.0048 0.0238 -179.986 -0.0087 179.9927 -179.9995 0.0019 -0.0086 -179.9976 179.99 0.001 0.0134 -179.9939 -179.9976 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2659 LenP2D= 9798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.01061 0.01469 0.01686 0.02010 0.02215 0.02230 0.02244 0.02251 0.02276 0.02294 0.02315 0.07281 0.07676 0.14308 0.15634 0.16000 0.16000 0.16001 0.16013 0.16103 0.21914 0.22283 0.23220 0.24618 0.24715 0.27892 0.34004 0.34113 0.34159 0.34238 0.35308 0.35453 0.35507 0.35578 0.38670 0.43578 0.45126 0.45715 0.47315 0.49324 0.53822 0.54933 0.61145 0.81804 RFO step: Lambda=-2.12723324D-06. 1 2 0.00096464 0.00000053 0.00000031 0.00000010 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 2.41776 2.65697 2.69978 2.78690 2.57265 2.57861 2.68956 2.65802 2.06146 2.08154 2.08158 2.08202 2.67979 2.06914 2.66496 2.06683 2.07027 2.02032 2.14388 2.11898 2.05551 2.00309 2.00386 2.12459 2.15474 2.05254 2.10043 2.13022 1.92028 1.92037 1.86515 1.88779 1.93536 1.93520 2.09188 2.08867 2.10263 2.06066 2.12047 2.10205 2.15104 2.01680 2.11535 3.14150 0.00000 -3.14127 0.00033 0.00023 -3.14136 -2.10364 2.10127 -0.00111 1.03805 -1.04023 3.14058 -3.14159 0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 -0.00049 0.00068 -0.00057 -0.00013 0.00023 -0.00008 -0.00017 -0.00005 0.00006 0.00005 0.00005 -0.00012 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00012 0.00010 0.00002 -0.00014 -0.00011 0.00021 -0.00028 0.00006 0.00003 -0.00001 -0.00002 0.00008 0.00008 0.00009 -0.00007 -0.00008 -0.00008 -0.00004 0.00005 -0.00001 0.00003 -0.00006 0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00015 -0.00008 -0.00007 0.00000 -0.00025 0.00005 -0.00002 -0.00003 0.00003 0.00006 -0.00009 0.00005 0.00004 0.00015 -0.00001 -0.00011 -0.00011 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 0.00156 -0.00135 -0.00040 0.00052 -0.00012 -0.00034 -0.00013 0.00013 0.00015 0.00015 -0.00039 -0.00013 0.00000 0.00002 -0.00010 0.00000 -0.00032 0.00026 0.00006 -0.00048 -0.00025 0.00085 -0.00103 0.00019 0.00017 -0.00013 -0.00004 0.00051 0.00050 0.00072 -0.00055 -0.00058 -0.00057 -0.00021 0.00032 -0.00011 0.00012 -0.00032 0.00021 0.00023 -0.00022 -0.00001 0.00004 0.00000 -0.00008 -0.00007 -0.00004 -0.00003 0.00007 0.00013 0.00010 0.00003 0.00008 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00059 0.00151 -0.00134 -0.00037 0.00053 -0.00012 -0.00036 -0.00012 0.00011 0.00014 0.00014 -0.00039 -0.00015 -0.00001 0.00000 -0.00012 -0.00001 -0.00017 0.00018 -0.00001 -0.00048 -0.00050 0.00090 -0.00105 0.00015 0.00020 -0.00007 -0.00012 0.00055 0.00055 0.00087 -0.00056 -0.00069 -0.00069 -0.00022 0.00035 -0.00013 0.00011 -0.00033 0.00023 0.00024 -0.00022 -0.00002 0.00004 0.00000 -0.00008 -0.00007 -0.00004 -0.00003 0.00010 0.00010 0.00010 0.00005 0.00006 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 2.41718 2.65848 2.69845 2.78652 2.57319 2.57849 2.68920 2.65790 2.06157 2.08169 2.08172 2.08163 2.67964 2.06913 2.66496 2.06671 2.07026 2.02015 2.14406 2.11897 2.05503 2.00259 2.00476 2.12354 2.15489 2.05274 2.10036 2.13009 1.92083 1.92092 1.86602 1.88723 1.93467 1.93451 2.09166 2.08903 2.10250 2.06077 2.12013 2.10228 2.15128 2.01658 2.11533 3.14154 0.00000 -3.14135 0.00026 0.00019 -3.14139 -2.10354 2.10137 -0.00102 1.03811 -1.04017 3.14063 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000676 0.000136 0.003100 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721933e-06 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 6 6 7 7 7 8 8 9 9 10 4 4 5 7 5 10 6 8 11 12 13 14 9 15 10 16 17 1.2794 1.406 1.4287 1.4748 1.3614 1.3645 1.4233 1.4066 1.0909 1.1015 1.1015 1.1018 1.4181 1.0949 1.4102 1.0937 1.0955 -DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 1 2 2 3 5 5 8 2 2 2 12 12 13 6 6 9 8 8 10 3 3 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 10 2 3 6 6 8 11 11 12 13 14 13 14 14 9 15 15 10 16 16 9 17 17 115.756 122.8355 121.4085 117.7719 114.7686 114.8127 121.7299 123.4574 117.602 120.3457 122.0524 110.0242 110.0292 106.8654 108.1623 110.8878 110.8786 119.856 119.6722 120.4718 118.0673 121.4939 120.4388 123.2454 115.5543 121.2004 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 7 4 4 7 7 4 4 4 5 5 5 10 10 5 5 2 2 3 3 5 5 11 11 6 6 15 15 8 8 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 5 5 5 5 7 7 7 7 7 7 5 5 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 1 1 3 6 3 6 12 13 14 12 13 14 2 6 9 17 8 11 8 11 9 15 9 15 10 16 10 16 3 17 3 179.9945 -0.0002 -179.9813 0.0186 0.0134 -179.9866 -120.5295 120.3936 -0.0638 59.4761 -59.6008 179.9418 -179.9997 0.0003 -0.0008 179.9993 180.0004 0.0006 0.0003 -179.9994 -0.0005 -179.9997 179.9992 0.0 0.0001 -179.9998 179.9993 -0.0006 0.0006 -179.9995 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.202560 0.000000 4.584773 2.382429 0.000000 1.235271 1.370396 3.639440 0.000000 3.511677 1.416820 1.351791 2.423717 0.000000 3.985938 2.392300 2.417489 2.753131 1.385532 0.000000 2.711184 1.479765 2.719196 2.507513 2.456704 3.721654 0.000000 5.375813 3.660468 2.795178 4.143491 2.378242 1.390391 4.834720 0.000000 6.159679 4.145233 2.417479 4.976302 2.728566 2.405143 4.988199 1.390557 0.000000 5.779217 3.599283 1.351928 4.721204 2.297516 2.728752 4.071059 2.378455 1.385552 0.000000 3.644941 2.670809 3.412907 2.453657 2.189006 1.084367 4.138648 2.124159 3.373051 3.812798 0.000000 3.464308 2.126146 2.680324 3.218636 2.746731 4.048043 1.096174 5.012295 4.986496 3.955159 4.587276 0.000000 3.462669 2.125964 2.681758 3.217320 2.747278 4.048411 1.096084 5.012921 4.987509 3.956565 4.587278 1.786601 0.000000 2.334952 2.155155 3.809654 2.657711 3.404213 4.543024 1.095109 5.762042 6.032841 5.161397 4.761482 1.761428 1.761459 0.000000 6.015375 4.540820 3.881101 4.786936 3.370532 2.151946 5.813979 1.085923 2.150913 3.369997 2.441075 6.025825 6.026319 6.684518 0.000000 7.232670 5.228960 3.390693 6.039095 3.812192 3.395009 6.034710 2.159065 1.083940 2.155322 4.273010 5.979929 5.981004 7.092415 2.493210 0.000000 6.644666 4.442195 2.062148 5.660102 3.261276 3.812942 4.630684 3.374463 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-0.04203 -0.08153 -0.06060 -0.00280 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 1.13264 0.85895 0.98517 0.91411 0.96139 1.37577 0.99517 0.19281 0.46401 0.36088 1.15934 0.83072 0.84599 0.71084 0.97364 0.94238 1.12574 0.08142 0.04706 0.40686 1.15968 0.83037 0.88506 0.72944 0.97385 1.12185 0.85660 -0.05055 0.22372 0.29399 1.16032 0.82972 0.95075 0.84049 0.90288 1.05212 0.78896 -0.00419 0.20439 0.22606 1.17431 0.81419 0.77654 0.22900 0.83308 0.93809 0.81974 -0.08334 0.09273 0.20199 1.17428 0.81411 0.75421 0.50174 0.94500 0.94247 0.77245 0.04526 0.14353 0.21782 1.17417 0.81440 0.73366 0.69528 0.97211 0.77507 0.96746 0.20601 0.10285 0.22261 1.17440 0.81411 0.76107 0.50164 0.93519 0.95372 0.72961 -0.02065 0.09588 0.22763 1.17433 0.81415 0.75676 0.49773 0.95454 0.92147 0.77059 0.14179 -0.08432 0.24092 1.17438 0.81418 0.77014 0.47924 0.87861 0.97236 0.75441 0.12573 0.16244 0.21529 0.51192 0.19793 0.50893 0.23154 0.50898 0.23150 0.50590 0.22501 0.51901 0.23287 0.51719 0.23980 0.52097 0.22984 -3.7168 -0.5148 -0.0005 3.7523 -60.0441 -55.1399 -58.9236 -7.8079 -0.0027 -0.0022 -2.0082 2.8960 -0.8877 -7.8079 -0.0027 -0.0022 -70.2333 12.6235 0.0018 -5.6664 -16.5593 -0.0024 7.8965 0.1405 -0.0075 -0.0014 -1491.7239 -439.4592 -64.7423 -35.7831 -0.0485 -2.4028 -0.0002 0.0122 -0.0002 -291.4177 -260.2799 -88.6947 -0.0081 -0.0065 8.2735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.262983 0.000000 4.613441 2.350934 0.000000 1.279426 1.406008 3.616243 0.000000 3.544447 1.428665 1.361390 2.400765 0.000000 4.067516 2.491077 2.452650 2.788699 1.423251 0.000000 2.742780 1.474761 2.768623 2.529907 2.532194 3.843727 0.000000 5.471958 3.748005 2.827675 4.193998 2.420564 1.406565 4.951552 0.000000 6.247650 4.199052 2.441446 5.016152 2.772125 2.444447 5.082587 1.418082 0.000000 5.839321 3.607461 1.364540 4.733674 2.333780 2.781937 4.131521 2.425200 1.410235 0.000000 3.676122 2.739445 3.426389 2.451644 2.187339 1.090880 4.208853 2.190212 3.447545 3.871945 0.000000 3.504950 2.121490 2.740588 3.247070 2.831537 4.176667 1.101506 5.134233 5.083603 4.017976 4.668027 0.000000 3.503627 2.121567 2.742130 3.246371 2.832460 4.177450 1.101524 5.135347 5.085066 4.019621 4.668438 1.784121 0.000000 2.226971 2.081250 3.843368 2.559939 3.408212 4.572180 1.101759 5.804893 6.085349 5.207804 4.714030 1.814546 1.814460 0.000000 6.128589 4.650420 3.922611 4.858845 3.420170 2.168442 5.943355 1.094940 2.187386 3.426488 2.527667 6.159771 6.160794 6.730387 0.000000 7.333819 5.291180 3.420667 6.093792 3.865220 3.444931 6.131337 2.197196 1.093719 2.178945 4.370520 6.076527 6.078066 7.153593 2.544733 0.000000 6.699202 4.437015 2.086119 5.670713 3.304109 3.876652 4.673717 3.432927 2.188531 1.095542 4.965994 4.416015 4.417798 5.775191 4.355690 2.531866 0.000000 3.2817543 0.8756248 0.6942472 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 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= 2656 LenP2D= 9750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.71D-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 -471.436751281258 -471.243484246772 0.193267034486 -471.494915128151 -0.251430881379 -471.592992292232 -0.098077164081 -471.604772164857 -0.011779872625 -471.631762988309 -0.026990823452 -471.633042054585 -0.001279066277 -471.633207500650 -0.000165446064 -471.633231247089 -0.000023746439 -471.633232178721 -0.000000931633 -471.633313942963 -0.000081764241 -471.633313734446 0.000000208517 -471.633314016238 -0.000000281792 -471.633314044027 -0.000000027789 -471.633314072636 -0.000000028610 -471.633314073531 -0.000000000895 -471.633314073566 -0.000000000035 -471.633314073579 -0.000000000013 -471.633314074 18 4.701079927402e+02 -2.094861954005e+03 6.559703186336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505755. 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. -1.46231546e+00 -2.02535505e-01 -2.08229492e-04 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 0.054823235 -0.009223912 0.000006352 -0.001124779 -0.049202766 0.000010195 0.010784689 -0.005415887 0.000016450 -0.044792111 0.031275370 -0.000009421 0.017101373 0.006643106 -0.000035988 -0.013008694 0.029904749 0.000015225 0.008398442 -0.006928700 -0.000073247 -0.002981024 0.014443181 -0.000001910 -0.016627288 0.001855358 -0.000007570 -0.002499838 -0.018254591 0.000012689 0.008944190 -0.001161863 -0.000002587 -0.005494038 -0.001528515 -0.001407269 -0.005495477 -0.001579465 0.001476205 0.004358902 0.010684294 0.000002104 -0.001589726 0.006076462 -0.000001444 -0.006686301 -0.001079353 0.000003828 -0.004111554 -0.006507466 -0.000003613 0.054823235 0.014968566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -471.644235458998 -471.644324329101 -0.000088870103 -471.644229825367 0.000094503734 -471.644327772438 -0.000097947071 -471.644334730820 -0.000006958382 -471.644413415898 -0.000078685079 -471.644413440414 -0.000000024516 -471.644413472906 -0.000000032492 -471.644413499866 -0.000000026960 -471.644413517941 -0.000000018074 -471.644413520934 -0.000000002993 -471.644413521007 -0.000000000073 -471.644413521014 -0.000000000006 -471.644413521013 0.000000000001 -471.644413521 14 4.695345847248e+02 -2.080845238578e+03 6.493659051919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504730. 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. (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 -18.792147 -14.119936 -14.083913 -14.017040 -9.998576 -9.954442 -9.940115 -9.933172 -9.931512 -9.929736 -1.053644 -0.917719 -0.864118 -0.749948 -0.712919 -0.690572 -0.620996 -0.586530 -0.540868 -0.488198 -0.466645 -0.454065 -0.441090 -0.431381 -0.416782 -0.379047 -0.373685 -0.369726 -0.359461 -0.350024 -0.334461 -0.290677 -0.273192 -0.228733 -0.222030 -0.197962 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41.48575 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 -18.79215 -14.11994 -14.08391 -14.01704 -9.99858 -9.95444 -9.94012 -9.93317 -9.93151 -9.92974 -1.05364 -0.91772 -0.86412 -0.74995 -0.71292 -0.69057 -0.62100 -0.58653 -0.54087 -0.48820 -0.46665 -0.45407 -0.44109 -0.43138 -0.41678 -0.37905 -0.37369 -0.36973 -0.35946 -0.35002 -0.33446 -0.29068 -0.27319 -0.22873 -0.22203 -0.19796 -0.11438 -0.07438 -0.04611 0.07339 0.07791 0.09264 0.09326 0.10763 0.11700 0.13168 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0.00043 0.00047 0.00193 -0.00816 -0.01233 -0.00189 0.00977 0.00139 0.00351 -0.00027 0.00419 0.00370 -0.02443 -0.01420 -0.01296 0.00003 0.04487 -0.12282 -0.05986 -0.00006 0.00003 0.04286 0.10587 0.02209 0.00002 0.00001 0.15748 0.00008 -0.01274 0.00002 0.00000 0.00002 -0.00008 -0.15284 -0.18279 0.31359 0.30976 -0.48168 -0.68160 0.42142 0.47061 -0.00194 -0.01630 -0.12968 -0.77213 0.00096 0.53415 -0.96456 0.56069 -0.00037 -0.16884 -1.44681 0.00043 -0.00032 -0.90122 -1.15363 -0.69704 0.40109 -0.81328 -0.00057 0.00213 0.47340 0.13848 -0.60781 1.51492 0.41255 -0.00079 -1.07938 -1.46041 -1.58982 -0.10130 -2.56951 -0.02468 0.00409 -1.36639 0.00151 -0.33268 -0.19881 -0.39905 -1.11103 0.32510 0.36123 -0.06611 -0.09528 0.52430 -1.04179 0.00149 -2.28400 -0.33206 -1.51767 1.93133 0.16637 2.52502 0.92525 1.51413 -1.27525 0.07529 -0.12998 -0.04914 0.09151 0.01980 -0.03131 -0.00465 -0.04363 -0.07308 -0.06583 -0.00812 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 0.85890 0.98929 0.92932 0.93569 1.36627 0.99492 0.20485 0.47468 0.37276 1.15940 0.83071 0.84661 0.72750 0.96178 0.94153 1.11233 0.09371 0.04939 0.40736 1.15971 0.83036 0.88459 0.74211 0.97268 1.11566 0.85146 -0.03178 0.22563 0.30013 1.16049 0.82959 0.96022 0.85935 0.88939 1.01866 0.77841 -0.00072 0.20865 0.24107 1.17438 0.81423 0.77663 0.26612 0.82231 0.92444 0.81040 -0.08190 0.08685 0.20408 1.17434 0.81416 0.75495 0.51711 0.93537 0.92353 0.76835 0.03733 0.13521 0.22580 1.17421 0.81441 0.73612 0.70040 0.96208 0.77551 0.96576 0.18936 0.09648 0.22049 1.17445 0.81416 0.76081 0.51576 0.92207 0.94491 0.72733 -0.01877 0.08982 0.23277 1.17439 0.81419 0.75646 0.51628 0.94477 0.90713 0.76350 0.13965 -0.07848 0.24800 1.17444 0.81421 0.77008 0.49181 0.86958 0.96142 0.74866 0.12406 0.15694 0.22008 0.50861 0.20776 0.50620 0.23542 0.50620 0.23544 0.50204 0.23865 0.51412 0.24191 0.51274 0.25079 0.51572 0.24001 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 -0.259413 -0.130307 -0.050553 0.054883 0.202465 -0.286167 -0.634818 -0.163307 -0.185900 -0.331275 0.283627 0.258384 0.258362 0.259306 0.243968 0.236467 0.244278 0.00000 -1.49006970e+00 -2.31944895e-01 -2.70381410e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7874 -0.5895 -0.0007 3.8330 -60.2229 -54.7540 -59.4385 -7.6793 -0.0014 -0.0009 -2.0845 3.3844 -1.3000 -7.6793 -0.0014 -0.0009 -72.8485 12.0771 -0.0018 -6.2804 -16.4748 -0.0036 8.2252 -0.1844 -0.0054 0.0011 -1531.2850 -449.1411 -65.7708 -26.4369 -0.0215 7.7061 0.0122 0.0211 0.0150 -300.1323 -269.0762 -91.3786 -0.0039 0.0078 11.1403 0 -471.6444135 3.68E-9 2.271E-4 -1.5497419,2.5162486,-0.9665067,-5.7093446,-0.0010487,-0.0006376 C01 [X(C6H7N3O1)] -1.4900697 -0.2319449 -0.0002704 @ -0.000486666 0.000041263 -0.000000366 -0.000754719 -0.000509751 0.000001557 -0.000219953 -0.000265800 -0.000000772 0.000776290 0.000578590 -0.000001311 0.000507193 0.000081930 0.000000652 0.000080330 -0.000209007 0.000000191 -0.000012164 0.000360863 0.000000019 0.000022590 0.000051896 -0.000000206 0.000004303 -0.000012303 0.000000350 0.000090444 0.000076350 -0.000000490 0.000033445 0.000045633 0.000000236 0.000025843 -0.000081292 -0.000019447 0.000024593 -0.000081387 0.000019027 -0.000116339 -0.000095690 0.000000308 -0.000022488 -0.000011206 0.000000125 0.000033193 0.000037991 -0.000000161 0.000014104 -0.000008080 0.000000289 130.08370000000002 AuxInfo=1/0/N:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146270 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:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7762.inp" -scrdir="/scratch/" chk=000146270-Freq.chk nprocshared=4 mem=3GB #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 000146270 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| 0.000770 0.000230 0.003980 0.001561 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.370181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.3003552940 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:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.262983 0.000000 4.613441 2.350934 0.000000 1.279426 1.406007 3.616242 0.000000 3.544447 1.428665 1.361390 2.400765 0.000000 4.067516 2.491077 2.452650 2.788698 1.423251 0.000000 2.742780 1.474761 2.768623 2.529906 2.532195 3.843727 0.000000 5.471958 3.748005 2.827674 4.193998 2.420563 1.406565 4.951551 0.000000 6.247650 4.199052 2.441446 5.016152 2.772125 2.444447 5.082587 1.418082 0.000000 5.839321 3.607462 1.364541 4.733673 2.333780 2.781937 4.131522 2.425199 1.410235 0.000000 3.676122 2.739445 3.426389 2.451645 2.187339 1.090879 4.208853 2.190212 3.447544 3.871945 0.000000 3.504950 2.121490 2.740588 3.247070 2.831538 4.176667 1.101506 5.134233 5.083603 4.017976 4.668026 0.000000 3.503627 2.121568 2.742131 3.246371 2.832461 4.177451 1.101525 5.135347 5.085066 4.019622 4.668438 1.784121 0.000000 2.226971 2.081249 3.843367 2.559938 3.408212 4.572180 1.101759 5.804892 6.085349 5.207804 4.714030 1.814546 1.814460 0.000000 6.128589 4.650421 3.922612 4.858846 3.420170 2.168442 5.943355 1.094941 2.187386 3.426488 2.527667 6.159771 6.160794 6.730387 0.000000 7.333819 5.291180 3.420667 6.093792 3.865219 3.444931 6.131337 2.197196 1.093719 2.178944 4.370520 6.076526 6.078066 7.153592 2.544733 0.000000 6.699202 4.437015 2.086119 5.670712 3.304108 3.876652 4.673717 3.432927 2.188531 1.095542 4.965993 4.416015 4.417797 5.775191 4.355690 2.531865 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:7,8,9,6,10,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:17O1NN2N2C3C3CC3C3C3HHHHHHH/rB:;;s1s2;s2s3;s5;s2;s6;s8;s3s9;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 3.2817548 0.8756248 0.6942473 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= 2656 LenP2D= 9750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.71D-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 -471.443979073484 -471.139763356237 0.304215717247 -471.449831301202 -0.310067944965 -471.578616005788 -0.128784704586 -471.608133430665 -0.029517424877 -471.642461413095 -0.034327982430 -471.643949018661 -0.001487605566 -471.644335015156 -0.000385996495 -471.644366968888 -0.000031953732 -471.644369409755 -0.000002440868 -471.644400943713 -0.000031533958 -471.644400710730 0.000000232983 -471.644401006379 -0.000000295649 -471.644401021345 -0.000000014967 -471.644401061299 -0.000000039953 -471.644401062181 -0.000000000882 -471.644401062318 -0.000000000137 -471.644401062324 -0.000000000006 -471.644401062331 -0.000000000007 -471.644401062 19 4.695346187172e+02 -2.080845341643e+03 6.493659665697e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22504918. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22497639. 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= 5.12D+02 1.86D+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= 3.01D+02 3.35D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.13D+00 1.98D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 9.14D-04 3.90D-03. 37 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 1.64D-07 4.14D-05. 8 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 1.29D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.41D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.011 6.541 91.870 0.001 0.009 39.609 332.967 45.161 199.179 0.003 0.022 59.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.100S 2017-07-21T02:55:59.000+02:00 -18.79215 -14.11993 -14.08391 -14.01704 -9.99858 -9.95444 -9.94012 -9.93317 -9.93151 -9.92974 -1.05364 -0.91772 -0.86411 -0.74995 -0.71292 -0.69057 -0.62100 -0.58653 -0.54087 -0.48820 -0.46664 -0.45406 -0.44109 -0.43138 -0.41678 -0.37905 -0.37369 -0.36973 -0.35946 -0.35002 -0.33446 -0.29068 -0.27319 -0.22873 -0.22203 -0.19796 -0.11438 -0.07438 -0.04610 0.07339 0.07792 0.09264 0.09326 0.10763 0.11700 0.13168 0.14537 0.16260 0.17217 0.18461 0.19579 0.20518 0.22185 0.22313 0.24692 0.25680 0.26085 0.28341 0.29191 0.31002 0.32907 0.33312 0.34437 0.35047 0.36529 0.38486 0.38609 0.40048 0.40496 0.44960 0.46621 0.47172 0.48422 0.50219 0.55572 0.56574 0.58632 0.59028 0.61278 0.61510 0.63660 0.66661 0.69811 0.70540 0.73214 0.78676 0.87450 0.87769 0.88830 0.91931 0.95675 0.96960 1.02213 1.06402 1.08701 1.11425 1.15381 1.17787 1.22682 1.30556 1.36827 1.41641 1.50630 1.63456 22.28095 22.46783 22.52623 22.54407 22.60885 22.70791 31.31183 31.47069 31.53627 41.48576 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 -0.259422 -0.130288 -0.050508 0.054886 0.202402 -0.286210 -0.634796 -0.163292 -0.185869 -0.331297 0.283648 0.258376 0.258355 0.259305 0.243968 0.236461 0.244278 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 -0.259422 -0.130288 -0.050508 0.054886 0.202402 -0.002561 0.141241 0.080676 0.050592 -0.087019 0.00000 1.47886016e+00 2.95429290e-01 -2.70784706e-04 1.46011412e+02 6.54106427e+00 9.18695128e+01 7.71141558e-04 8.58714975e-03 3.96089992e+01 -14.0047 -5.4403 -3.5338 -0.0008 -0.0007 -0.0006 53.8390 81.0234 121.6371 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 53.6383 80.9486 121.6293 190.9276 254.1906 327.6235 369.6471 409.2510 411.7649 448.9842 526.1833 612.7564 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