Gaussian 09 GINC-KIMIK2032 CBGUSER 000225732 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28340.inp" -scrdir="/scratch/" chk=000225732.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000225732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 R18 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 10 10 11 9 5 9 6 16 17 5 6 7 8 9 10 12 11 13 11 14 15 1.1964 1.37 1.3807 1.3236 1.0085 1.0163 1.4674 1.3997 1.418 1.4269 1.6579 1.3716 1.0886 1.3704 1.0898 1.4343 1.0867 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 6 6 16 5 5 6 2 2 4 3 3 4 4 4 10 5 5 11 1 1 2 7 7 11 8 8 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 16 17 17 6 7 7 4 8 8 4 9 9 10 12 12 11 13 13 2 6 6 11 14 14 10 15 15 109.3874 123.0359 120.2402 116.7239 106.5084 119.5276 133.9639 113.9941 126.7138 119.292 132.9391 122.4066 104.6543 119.5846 119.0906 121.3249 118.7252 118.5196 122.7552 135.7684 118.7758 105.4558 120.7282 121.0661 118.2057 122.1423 120.1496 117.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 5 5 16 16 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 12 12 5 5 13 13 7 7 14 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 9 9 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 8 1 6 4 9 4 9 2 8 2 8 3 9 3 9 10 12 10 12 11 13 11 13 1 2 1 2 11 14 11 14 10 15 10 15 8 15 8 15 0.0063 179.999 179.994 -0.0053 -0.0077 179.9986 -179.9991 0.0072 -0.0042 -179.9975 179.9954 0.0021 -179.9939 0.0006 0.0066 -179.9989 -0.0006 -179.9989 179.9989 0.0006 -179.9951 0.0038 -0.0028 179.9962 -0.0014 179.9981 -179.9967 0.0028 -0.0003 -179.9985 179.998 -0.0002 0.002 179.9993 -179.9969 0.0005 -0.0004 -179.9978 179.9978 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 102 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= 3081 NPrTT= 16180 LenC2= 2939 LenP2D= 10891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.22D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00860 0.01226 0.01616 0.01689 0.01838 0.01902 0.01965 0.01974 0.02068 0.02134 0.02184 0.02278 0.02703 0.02703 0.11714 0.16000 0.16000 0.16001 0.16033 0.16066 0.18175 0.22032 0.22590 0.23900 0.24597 0.25000 0.25060 0.26585 0.33421 0.34483 0.34845 0.35026 0.35252 0.39467 0.39832 0.41683 0.43599 0.44877 0.46243 0.47827 0.47990 0.49182 0.51573 0.61265 0.92073 RFO step: Lambda=-2.05730775D-05 EMin= 8.60290768D-03 1 2 3 0.00102241 0.00000122 0.00000000 0.00000114 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.39868 2.61836 2.60956 2.53083 1.92943 1.94565 2.79836 2.65434 2.70306 2.69717 3.00632 2.63983 2.07400 2.65021 2.06671 2.72625 2.06843 2.07295 1.83476 2.17235 2.02233 2.08851 1.80948 2.12442 2.34928 2.02520 2.19979 2.05820 2.38280 2.04932 1.85107 2.06912 2.11542 2.09865 2.07641 2.08308 2.12369 2.29770 2.08123 1.90426 2.09384 2.10513 2.08421 2.14438 2.07442 2.06438 -0.00001 3.14154 3.14132 0.00004 0.00001 3.14157 -3.14157 -0.00001 -0.00003 -3.14158 3.14158 0.00003 -3.14157 0.00005 0.00000 -3.14156 -0.00002 3.14158 -3.14159 0.00001 -3.14157 0.00003 -0.00002 3.14157 0.00023 3.14155 -3.14139 -0.00006 0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00166 0.00132 -0.00036 -0.00086 -0.00061 0.00035 0.00000 0.00053 -0.00061 -0.00043 0.00036 -0.00059 -0.00022 -0.00070 -0.00007 -0.00051 -0.00020 -0.00007 0.00036 0.00016 -0.00049 0.00033 0.00027 -0.00041 0.00015 -0.00058 0.00040 0.00017 0.00010 -0.00009 -0.00002 0.00021 -0.00033 0.00012 -0.00002 0.00003 -0.00001 0.00034 -0.00031 -0.00003 0.00012 0.00001 -0.00013 -0.00007 0.00010 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154 0.00259 -0.00081 -0.00136 -0.00122 0.00078 0.00032 0.00106 -0.00128 -0.00094 0.00171 -0.00113 -0.00057 -0.00124 -0.00018 -0.00121 -0.00051 -0.00020 0.00145 0.00099 -0.00300 0.00201 0.00109 -0.00147 0.00037 -0.00178 0.00115 0.00064 0.00044 -0.00011 -0.00033 0.00087 -0.00179 0.00091 0.00007 0.00002 -0.00009 0.00140 -0.00098 -0.00042 0.00027 0.00028 -0.00055 -0.00038 0.00061 -0.00023 0.00022 0.00024 0.00099 -0.00036 -0.00004 0.00012 -0.00012 0.00005 0.00004 0.00002 -0.00003 -0.00005 -0.00010 -0.00025 -0.00001 -0.00017 0.00004 0.00004 -0.00006 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00087 0.00029 -0.00075 0.00041 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00151 0.00261 -0.00081 -0.00137 -0.00123 0.00079 0.00032 0.00106 -0.00130 -0.00095 0.00160 -0.00114 -0.00057 -0.00124 -0.00019 -0.00123 -0.00051 -0.00020 0.00142 0.00100 -0.00304 0.00204 0.00108 -0.00146 0.00038 -0.00179 0.00116 0.00063 0.00048 -0.00016 -0.00032 0.00087 -0.00178 0.00091 0.00007 0.00003 -0.00010 0.00138 -0.00100 -0.00039 0.00027 0.00027 -0.00055 -0.00038 0.00061 -0.00023 0.00022 0.00024 0.00099 -0.00036 -0.00004 0.00012 -0.00012 0.00005 0.00004 0.00002 -0.00003 -0.00005 -0.00010 -0.00025 -0.00001 -0.00016 0.00004 0.00004 -0.00006 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00087 0.00029 -0.00075 0.00041 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.39718 2.62097 2.60875 2.52946 1.92820 1.94643 2.79868 2.65540 2.70176 2.69622 3.00792 2.63870 2.07343 2.64897 2.06653 2.72502 2.06791 2.07276 1.83618 2.17335 2.01928 2.09055 1.81057 2.12295 2.34967 2.02340 2.20095 2.05883 2.38327 2.04916 1.85075 2.06999 2.11364 2.09956 2.07648 2.08312 2.12359 2.29908 2.08023 1.90388 2.09412 2.10540 2.08367 2.14400 2.07503 2.06416 0.00021 -3.14141 -3.14087 -0.00032 -0.00003 -3.14150 3.14150 0.00004 0.00001 -3.14156 3.14155 -0.00002 3.14151 -0.00020 -0.00001 3.14146 0.00003 -3.14156 3.14154 -0.00005 -3.14156 0.00002 0.00000 3.14159 -0.00064 -3.14134 3.14104 0.00034 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 -0.00001 -3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001658 0.000337 0.005164 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028854e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 10 10 11 9 5 9 6 16 17 5 6 7 8 9 10 12 11 13 11 14 15 1.2693 1.3856 1.3809 1.3393 1.021 1.0296 1.4808 1.4046 1.4304 1.4273 1.5909 1.3969 1.0975 1.4024 1.0937 1.4427 1.0946 1.097 -DE/DX = -0.0017|-DE/DX = 0.0013|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 6 6 16 5 5 6 2 2 4 3 3 4 4 4 10 5 5 11 1 1 2 7 7 11 8 8 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 16 17 17 6 7 7 4 8 8 4 9 9 10 12 12 11 13 13 2 6 6 11 14 14 10 15 15 105.1241 124.4664 115.8707 119.6629 103.6757 121.7202 134.6041 116.0353 126.0386 117.9262 136.5241 117.4172 106.0587 118.5516 121.2046 120.2438 118.9698 119.3518 121.6784 131.6482 119.2455 109.1063 119.9685 120.6148 119.4167 122.8638 118.8558 118.2804 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 9 9 5 5 16 16 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 12 12 5 5 13 13 7 7 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 9 9 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 8 1 6 4 9 4 9 2 8 2 8 3 9 3 9 10 12 10 12 11 13 11 13 1 2 1 2 11 14 11 14 10 15 10 15 8 15 8 -0.0005 -180.0033 -180.0155 0.0025 0.0006 -180.0015 180.0016 -0.0005 -0.0019 -179.9993 179.999 0.0016 180.0012 0.0031 0.0001 180.002 -0.001 -180.0007 180.0003 0.0005 -179.9985 0.0015 -0.0013 179.9987 0.0131 -180.0022 180.0117 -0.0037 0.0001 180.0005 179.9999 0.0003 0.0005 180.0002 -179.9995 0.0002 0.0001 -179.9996 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 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0.06169 0.22627 -0.00015 -0.06149 0.00000 0.15899 0.10620 0.07988 -0.20516 -0.00008 0.05939 -0.74891 0.23482 0.44869 0.93836 -1.97682 -0.00182 -1.06695 0.03777 0.85136 -0.80668 0.61688 1.06616 0.68109 0.01720 -0.17061 0.45055 -0.03611 0.19549 0.08970 0.24205 0.08978 0.75443 -0.00424 0.23678 0.53100 0.00011 -0.04226 0.01050 0.00581 -0.01837 0.00324 -0.00853 -0.01078 0.00267 0.01213 0.05321 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13244 0.85921 0.97634 0.82767 1.09853 1.31198 1.00064 0.18592 0.41439 0.35269 1.15970 0.83037 0.87644 0.75548 0.88226 1.11174 0.94930 -0.12057 0.29122 0.32759 1.15906 0.83128 0.83036 0.71964 1.02189 1.00220 1.13584 0.21369 0.15915 0.46830 1.17417 0.81397 0.74358 0.39304 0.89978 0.91209 0.86351 -0.11742 -0.16052 0.25487 1.17450 0.81378 0.77943 0.39524 0.92515 0.90276 0.71350 -0.04659 0.08882 0.20818 1.17454 0.81374 0.76892 0.46801 0.95056 0.89139 0.66378 0.00809 0.08443 0.15937 1.17438 0.81402 0.75658 0.50791 0.93191 0.94250 0.74681 0.05087 0.16786 0.23304 1.17432 0.81409 0.75312 0.52143 0.90699 0.95715 0.77805 0.03299 0.14792 0.23201 1.17457 0.81390 0.80193 0.28701 0.89743 0.84685 0.75265 0.06367 0.26465 0.17505 1.17433 0.81418 0.75021 0.51791 0.93684 0.90955 0.79089 0.09266 0.03173 0.25216 1.17446 0.81408 0.76427 0.52298 0.95698 0.92454 0.71294 0.11431 -0.03882 0.22883 0.52051 0.25360 0.51240 0.22151 0.51871 0.24624 0.51693 0.24820 0.49596 0.17350 0.48463 0.16172 2.3390 6.8959 0.0003 7.2818 -60.3710 -55.1429 -65.8251 -14.9928 -0.0009 0.0025 0.0753 5.3034 -5.3788 -14.9928 -0.0009 0.0025 39.0468 41.7356 -0.0176 -4.0171 29.5029 -0.0059 -8.8497 -3.7097 -0.0023 -0.0038 -1375.8568 -525.4261 -68.5836 -101.1075 0.0347 -70.6751 0.0048 0.0424 -0.0138 -287.3981 -262.9774 -124.3897 0.0098 0.0068 4.2410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.418233 0.000000 2.828860 3.645779 0.000000 3.577177 2.431842 2.548864 0.000000 3.451578 1.385578 3.606289 1.480829 0.000000 2.472890 2.424044 1.339257 1.404615 2.269214 0.000000 4.973358 3.759202 3.382287 1.430397 2.542880 2.615465 0.000000 4.814095 2.506777 4.923890 2.491925 1.427281 3.612804 2.901673 0.000000 1.269327 1.380921 2.507315 2.395848 2.196635 1.590875 3.821743 3.587690 0.000000 5.955004 4.256692 4.732222 2.430542 2.876826 3.804401 1.396939 2.498783 4.715825 0.000000 5.869122 3.747876 5.344456 2.801253 2.437818 4.169849 2.458888 1.402433 4.601839 1.442668 0.000000 5.456863 4.639339 3.321341 2.208456 3.542290 2.985972 1.097515 3.999173 4.438201 2.168046 3.458581 0.000000 5.201479 2.783561 5.788721 3.489139 2.182543 4.451649 3.995294 1.093658 4.081500 3.493685 2.184912 5.092776 0.000000 6.998836 5.351200 5.538818 3.433988 3.970503 4.753401 2.169535 3.472421 5.775616 1.094565 2.197847 2.507166 4.376316 0.000000 6.881196 4.652921 6.439126 3.897924 3.429652 5.264951 3.436929 2.157554 5.622472 2.187281 1.096960 4.345011 2.506349 2.500029 0.000000 3.846539 4.510978 1.021012 2.938995 4.235122 2.093743 3.347491 5.426035 3.478624 4.744420 5.602864 2.955880 6.383172 5.387449 6.670851 0.000000 2.390797 3.897993 1.029592 3.386233 4.195802 2.014200 4.368613 5.590569 2.567431 5.687268 6.177846 4.350929 6.348320 6.535229 7.274258 1.772857 0.000000 2.4164613 0.9164869 0.6644733 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= 120 120 120 120 120 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 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= 3081 NPrTT= 16180 LenC2= 2936 LenP2D= 10871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.287177258275 -492.326080362517 -0.038903104242 -492.375696147276 -0.049615784759 -491.901065274885 0.474630872392 -492.483312095689 -0.582246820804 -492.497466596044 -0.014154500355 -492.505128913108 -0.007662317064 -492.506220638718 -0.001091725610 -492.506267262158 -0.000046623440 -492.506292680644 -0.000025418486 -492.506328795912 -0.000036115268 -492.506327458069 0.000001337843 -492.506329095146 -0.000001637077 -492.506329079575 0.000000015571 -492.506329150639 -0.000000071064 -492.506329155492 -0.000000004853 -492.506329155754 -0.000000000261 -492.506329155767 -0.000000000013 -492.506329155779 -0.000000000013 -492.506329156 19 4.906820835102e+02 -2.243607860014e+03 7.128403249363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193876. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.20249642e-01 2.71303851e+00 1.23949521e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.092879064 -0.015433875 0.000003564 -0.008376692 -0.022648713 -0.000009064 -0.008169160 0.005910507 0.000006956 0.004897890 0.000576170 -0.000003770 -0.016371320 0.003192992 0.000016724 0.010304397 -0.018605909 -0.000007745 -0.013909720 0.012882168 0.000002108 -0.018811194 -0.016401529 -0.000002429 0.101688446 0.028402549 -0.000000686 0.017832540 -0.001226130 -0.000001470 0.017149996 0.010001561 0.000001390 0.002552480 0.007151793 -0.000000252 0.000754842 -0.002483353 -0.000001054 0.003789222 0.004218619 -0.000000760 0.001883774 -0.001897412 -0.000000726 0.005609336 0.011632164 -0.000001849 -0.007945774 -0.005271602 -0.000000938 0.101688446 0.021470011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -492.517256687868 -492.517745213245 -0.000488525377 -492.517634545782 0.000110667463 -492.517790967641 -0.000156421860 -492.517825032644 -0.000034065003 -492.517825649544 -0.000000616900 -492.517840411836 -0.000014762292 -492.517840380721 0.000000031115 -492.517840505068 -0.000000124348 -492.517840589867 -0.000000084799 -492.517840600198 -0.000000010330 -492.517840604351 -0.000000004154 -492.517840604587 -0.000000000236 -492.517840604598 -0.000000000011 -492.517840604606 -0.000000000008 -492.517840605 15 4.901860411486e+02 -2.236392786391e+03 7.095160283098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193293. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 V V V V V V -18.756911 -14.084300 -13.971451 -9.999633 -9.996239 -9.956907 -9.939585 -9.935306 -9.931096 -9.921953 -9.916133 -0.955440 -0.903954 -0.861991 -0.777493 -0.719027 -0.679394 -0.643029 -0.574976 -0.557778 -0.543180 -0.500691 -0.491180 -0.434710 -0.418295 -0.410303 -0.407516 -0.398466 -0.355773 -0.343809 -0.340243 -0.333601 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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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13256 0.85912 0.97813 0.86468 1.05192 1.31393 0.99223 0.22043 0.44704 0.37018 1.15981 0.83023 0.88603 0.77680 0.87881 1.09427 0.93980 -0.09944 0.26714 0.32029 1.15910 0.83126 0.83004 0.73649 1.01678 0.99602 1.12616 0.22269 0.17055 0.46360 1.17420 0.81398 0.74300 0.40811 0.89198 0.90573 0.86129 -0.12129 -0.18116 0.25070 1.17453 0.81377 0.77805 0.41486 0.92308 0.89443 0.71369 -0.05127 0.09131 0.21591 1.17453 0.81376 0.77292 0.43057 0.94634 0.88780 0.67957 -0.02465 0.08647 0.16860 1.17442 0.81406 0.75631 0.53447 0.92019 0.93817 0.73843 0.05209 0.16529 0.23493 1.17436 0.81411 0.75299 0.54057 0.90154 0.95063 0.76967 0.02551 0.14497 0.23679 1.17459 0.81394 0.79957 0.30195 0.87481 0.85676 0.74689 0.04757 0.27934 0.19567 1.17437 0.81421 0.75054 0.53099 0.92814 0.90333 0.78371 0.09301 0.02855 0.25615 1.17450 0.81411 0.76486 0.53790 0.94954 0.91735 0.70406 0.11536 -0.03152 0.23169 0.51508 0.25337 0.51078 0.22528 0.51461 0.25169 0.51496 0.25355 0.48829 0.17647 0.47369 0.16334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.230211 -0.053736 -0.552690 0.253462 0.031645 0.064086 -0.328370 -0.311147 -0.091084 -0.263006 -0.177839 0.231556 0.263939 0.233699 0.231492 0.335231 0.362974 0.00000 1.16510242e+00 2.73200170e+00 1.56603471e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9614 6.9441 0.0004 7.5492 -61.5561 -54.8257 -66.2601 -15.1097 -0.0017 0.0020 -0.6754 6.0549 -5.3795 -15.1097 -0.0017 0.0020 45.5878 38.7642 -0.0189 -2.4113 29.5783 -0.0052 -8.7703 -4.4976 -0.0033 -0.0029 -1419.4698 -511.9598 -69.5126 -96.9850 0.0232 -67.1442 0.0012 0.0400 -0.0156 -291.3688 -271.2233 -123.8737 0.0068 0.0050 4.6993 0 -492.5178406 7.498E-9 6.38E-4 -0.5021745,4.5016984,-3.9995239,-11.2337045,-0.0012371,0.0014622 C01 [X(C8H6N2O1)] 1.1651024 2.7320017 0.0001566 @ 0.001632689 0.000396349 0.000013150 -0.001459429 0.000219414 0.000006638 0.001032507 0.000522818 0.000001397 0.000253440 0.000478521 -0.000004936 0.002271333 0.000043767 0.000009446 -0.001093462 0.001098551 0.000012416 0.000485519 -0.000695466 -0.000000433 0.000133661 0.000635727 -0.000002591 -0.001661625 -0.001194654 -0.000032745 -0.000471223 -0.000108169 0.000000189 -0.000410314 -0.000051640 -0.000000195 -0.000197782 -0.000239657 0.000000140 0.000006874 0.000068517 -0.000000125 -0.000123834 -0.000169456 -0.000000148 -0.000042978 0.000083038 0.000000270 -0.000098277 -0.000603524 -0.000001374 -0.000257099 -0.000484135 -0.000001100 140.09839999999997 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225732 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5519.inp" -scrdir="/scratch/" chk=000225732-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 000225732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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| 0.002299 0.000643 0.012892 0.002781 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.550199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.1728689924 122 288 122 38 38 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.418234 0.000000 2.828861 3.645779 0.000000 3.577177 2.431842 2.548864 0.000000 3.451578 1.385578 3.606290 1.480830 0.000000 2.472890 2.424045 1.339257 1.404616 2.269214 0.000000 4.973359 3.759202 3.382286 1.430398 2.542881 2.615466 0.000000 4.814095 2.506777 4.923890 2.491925 1.427282 3.612804 2.901674 0.000000 1.269327 1.380921 2.507315 2.395848 2.196636 1.590875 3.821743 3.587691 0.000000 5.955004 4.256692 4.732221 2.430542 2.876826 3.804401 1.396939 2.498783 4.715825 0.000000 5.869122 3.747876 5.344456 2.801252 2.437817 4.169849 2.458888 1.402433 4.601839 1.442669 0.000000 5.456863 4.639339 3.321341 2.208455 3.542290 2.985972 1.097515 3.999173 4.438200 2.168046 3.458581 0.000000 5.201480 2.783561 5.788721 3.489139 2.182543 4.451649 3.995295 1.093658 4.081501 3.493685 2.184911 5.092775 0.000000 6.998836 5.351200 5.538817 3.433988 3.970503 4.753401 2.169535 3.472421 5.775616 1.094564 2.197847 2.507166 4.376315 0.000000 6.881196 4.652921 6.439125 3.897924 3.429652 5.264951 3.436929 2.157554 5.622472 2.187281 1.096961 4.345011 2.506349 2.500028 0.000000 3.846539 4.510978 1.021012 2.938995 4.235122 2.093743 3.347491 5.426035 3.478624 4.744420 5.602864 2.955880 6.383172 5.387449 6.670851 0.000000 2.390798 3.897994 1.029592 3.386233 4.195802 2.014200 4.368613 5.590569 2.567431 5.687268 6.177846 4.350928 6.348321 6.535229 7.274258 1.772856 0.000000 C8H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,7,8,4,5,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:17O1N2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s4;s3s4;s4;s5;s1s2s6;s7;s8s10;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;; 2.4164607 0.9164870 0.6644733 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= 3081 NPrTT= 16180 LenC2= 2936 LenP2D= 10871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.304573204910 -492.332778609463 -0.028205404553 -492.379246729151 -0.046468119688 -490.813492659934 1.565754069217 -492.193067721250 -1.379575061316 -492.431997211165 -0.238929489915 -492.459876610041 -0.027879398876 -492.481438329788 -0.021561719747 -492.516160058781 -0.034721728993 -492.517395885649 -0.001235826868 -492.517811159217 -0.000415273568 -492.517827281174 -0.000016121957 -492.517829857992 -0.000002576818 -492.517830507583 -0.000000649591 -492.517832502361 -0.000001994778 -492.517832526415 -0.000000024054 -492.517832431395 0.000000095019 -492.517832651260 -0.000000219864 -492.517832664508 -0.000000013248 -492.517832664998 -0.000000000490 -492.517832665067 -0.000000000069 -492.517832665085 -0.000000000018 -492.517832665081 0.000000000004 -492.517832665 23 4.901860647648e+02 -2.236392789703e+03 7.095160232806e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29193493. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29186027. 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= 7503 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= 5.91D-15 1.85D-09 XBig12= 8.77D+02 2.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 2.11D+02 3.51D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 1.05D+00 1.60D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 7.61D-04 3.97D-03. 44 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 2.92D-07 5.72D-05. 8 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 2.70D-11 7.34D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 3.52D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.781 3.220 115.261 -0.008 -0.003 39.932 475.658 -6.224 305.317 -0.020 -0.012 58.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.800S Sat Dec 9 11:38:27 2017 -18.75691 -14.08430 -13.97145 -9.99963 -9.99624 -9.95690 -9.93959 -9.93531 -9.93110 -9.92196 -9.91613 -0.95544 -0.90395 -0.86199 -0.77749 -0.71903 -0.67939 -0.64303 -0.57498 -0.55778 -0.54318 -0.50069 -0.49118 -0.43471 -0.41830 -0.41030 -0.40752 -0.39847 -0.35577 -0.34381 -0.34024 -0.33360 -0.32316 -0.27187 -0.25513 -0.22730 -0.20231 -0.18278 -0.14656 -0.05024 -0.01978 0.01503 0.04196 0.07266 0.08809 0.09943 0.11730 0.11878 0.14266 0.16525 0.17048 0.18601 0.19541 0.20980 0.22104 0.24152 0.24687 0.25581 0.28682 0.29584 0.29880 0.30629 0.32212 0.33306 0.34567 0.34784 0.36447 0.36886 0.37915 0.38796 0.40845 0.40998 0.41781 0.42305 0.42334 0.43427 0.47586 0.49614 0.49997 0.50729 0.51468 0.58038 0.59080 0.61428 0.62104 0.62747 0.65860 0.68225 0.69825 0.74409 0.77512 0.77752 0.80960 0.82897 0.86885 0.88941 0.90785 0.94389 0.95548 0.99009 0.99532 1.09458 1.11335 1.12262 1.16020 1.18826 1.28292 1.38832 1.43607 1.48607 1.70509 22.25346 22.48892 22.49408 22.54917 22.57387 22.65398 22.69421 22.75565 31.42165 31.57685 41.55390 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 C C C C C C C C H H H H H H -0.230222 -0.053748 -0.552694 0.253369 0.031785 0.064074 -0.328401 -0.311139 -0.091059 -0.263002 -0.177849 0.231561 0.263934 0.233695 0.231493 0.335232 0.362969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.230222 -0.053748 0.145507 0.253369 0.031785 0.064074 -0.096839 -0.047205 -0.091059 -0.029307 0.053644 0.00000 -1.06425537e+00 2.77285434e+00 -1.56141094e-04 1.75781140e+02 3.21961987e+00 1.15260624e+02 -7.81535944e-03 -3.41618592e-03 3.99324662e+01 -0.0006 -0.0002 0.0007 1.7254 8.2606 14.1643 126.7311 138.3829 229.7640 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 126.7281 138.3789 229.7636 261.7723 296.6462 352.7797 433.2728 472.8679 513.3746 525.8262 604.1748 643.0999 644.7590 697.6341 724.6816 753.1476 775.6429 781.3363 806.8710 864.1104 867.2765 949.7656 991.2283 991.6224 1090.7084 1099.1392 1146.1571 1173.9124 1213.0438 1259.8965 1313.9193 1358.0693 1416.3409 1463.2695 1513.1857 1554.5726 1619.2450 1629.0480 1683.4538 3115.3200 3131.4946 3163.2129 3175.2445 3409.5567 3592.7664 5.5352 4.9539 3.1585 6.6169 7.1561 3.5790 2.3030 9.1707 2.7227 5.9357 5.6335 8.2615 1.4955 6.7241 3.1968 1.5755 1.3153 4.0587 3.3165 6.7290 1.5372 1.3575 2.2600 1.3526 3.6896 4.1302 1.4565 1.4861 1.5931 3.8978 1.9114 2.9189 2.9889 3.0823 4.7935 2.4677 2.6228 4.3372 6.6828 1.0891 1.0888 1.0951 1.0973 1.0494 1.0980 0.0524 0.0559 0.0982 0.2671 0.3710 0.2624 0.2547 1.2082 0.4228 0.9670 1.2116 2.0131 0.3663 1.9282 0.9891 0.5265 0.4662 1.4599 1.2721 2.9603 0.6812 0.7215 1.3083 0.7837 2.5861 2.9399 1.1273 1.2066 1.3812 3.6454 1.9442 3.1718 3.5326 3.8884 6.4668 3.5136 4.0517 6.7814 11.1586 6.2276 6.2905 6.4561 6.5184 7.1876 8.3507 4.5432 4.5696 5.0549 0.0337 5.2626 3.1055 0.7383 17.3992 12.1001 9.2489 0.5945 6.2919 79.7122 18.5074 44.9742 18.0112 194.5823 14.3151 1.2478 1.5436 5.9842 0.5676 5.0978 1.4276 24.3500 49.1942 67.2698 6.3367 7.8055 164.1619 30.9179 10.7131 238.5736 4.3871 109.4619 221.8130 66.5176 212.1586 500.0649 7.4873 12.9371 20.4717 13.3533 115.5225 47.3508 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 0.43 0.00 0.00 -0.04 0.00 0.00 -0.38 0.00 0.00 -0.27 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 -0.26 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.26 0.00 0.00 -0.33 0.00 0.00 0.23 0.00 0.00 0.17 0.00 0.00 0.54 0.00 0.00 0.22 0.00 0.00 0.37 -0.03 0.11 0.00 -0.02 0.05 0.00 0.26 -0.19 0.00 -0.03 0.08 0.00 -0.01 0.07 0.00 -0.01 0.04 0.00 -0.11 0.00 0.00 0.02 -0.01 0.00 -0.04 0.05 0.00 -0.08 -0.07 0.00 -0.03 -0.08 0.00 -0.19 0.01 0.00 0.10 -0.02 0.00 -0.11 -0.11 0.00 -0.01 -0.13 0.00 0.61 -0.09 0.00 0.18 -0.58 0.00 0.00 0.00 -0.16 0.00 0.00 0.43 0.00 0.00 0.13 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.38 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.25 0.05 0.45 0.00 0.09 -0.13 0.00 -0.07 -0.20 0.00 -0.05 -0.19 0.00 -0.02 -0.19 0.00 -0.09 -0.15 0.00 0.13 -0.02 0.00 -0.10 0.00 0.00 -0.02 0.02 0.00 0.07 0.15 0.00 0.00 0.17 0.00 0.34 -0.05 0.00 -0.33 0.03 0.00 0.13 0.23 0.00 -0.04 0.26 0.00 0.00 -0.18 0.00 -0.10 -0.34 0.00 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.37 0.00 0.00 0.28 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 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