Gaussian 09 GINC-KIMIK2080 CBGUSER 000014313 EM64L-G09RevD.01 20-Apr-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22227.inp" -scrdir="/scratch/" chk=000014313.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 000014313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 2 0 0 0 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 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 R19 R20 1 2 3 3 3 4 4 5 5 6 6 7 8 8 10 10 11 12 12 12 7 9 4 9 13 5 6 7 8 10 12 9 11 14 11 15 16 17 18 19 1.2069 1.2113 1.3967 1.3831 1.0131 1.3915 1.3793 1.4611 1.3776 1.3992 1.4881 1.5264 1.3971 1.0832 1.4108 1.0878 1.0869 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 9 3 3 5 4 4 7 4 4 10 1 1 5 5 5 11 2 2 3 6 6 11 8 8 10 6 6 6 17 17 18 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 12 12 12 12 12 12 9 13 13 5 6 6 7 8 8 10 12 12 5 9 9 11 14 14 3 7 7 11 15 15 10 16 16 17 18 19 18 19 19 110.9728 123.7781 125.2491 111.0875 127.6587 121.2538 106.4878 122.7004 130.8119 117.2785 122.2219 120.4996 129.1043 124.502 106.3938 116.7474 122.0928 121.1599 131.7441 123.1977 105.0582 121.0557 120.4342 118.5101 120.9643 119.6654 119.3703 110.3851 111.7963 110.3901 107.5324 109.1156 107.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 9 9 13 13 4 4 13 13 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 12 12 4 4 4 10 10 10 1 1 5 5 5 5 14 14 6 6 15 15 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 5 6 5 6 2 7 2 7 7 8 7 8 10 12 10 12 1 9 1 9 11 14 11 14 11 15 11 15 17 18 19 17 18 19 2 3 2 3 10 16 10 16 8 16 8 16 -0.0031 -179.994 179.9899 -0.0009 179.9875 0.0056 -0.0055 -179.9874 -0.001 -179.9868 179.9905 0.0047 179.981 0.0085 -0.009 -179.9815 179.9672 0.0042 -0.0486 179.9885 0.0 179.9923 -179.9821 0.0103 0.009 -179.9887 179.982 -0.0156 60.4645 -179.8843 -60.2547 -119.5071 0.144 119.7737 0.045 -179.9711 -179.9899 -0.006 0.0001 179.9975 -179.9924 0.005 -0.0047 179.9979 179.993 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3556 LenP2D= 12941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.67D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.00924 0.01203 0.01271 0.01665 0.01823 0.01921 0.01970 0.02010 0.02055 0.02063 0.02142 0.02253 0.02274 0.07180 0.07277 0.12751 0.16000 0.16000 0.16000 0.16022 0.16038 0.16301 0.21543 0.22236 0.23521 0.23918 0.24990 0.25000 0.25010 0.25248 0.29505 0.33006 0.34110 0.34254 0.34279 0.34387 0.35093 0.35206 0.35618 0.39989 0.43183 0.43796 0.44251 0.45469 0.45624 0.47975 0.48568 0.50159 0.91583 1.00488 RFO step: Lambda=-2.04912598D-06. 1 2 0.00079522 0.00000085 0.00000091 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.36768 2.36362 2.68708 2.65433 1.92747 2.69293 2.66554 2.79217 2.66200 2.68790 2.86514 2.98785 2.67082 2.06882 2.68111 2.07290 2.06815 2.09261 2.08320 2.09260 1.95371 2.17990 2.14957 1.91726 2.22922 2.13671 1.88739 2.10782 2.28797 2.01848 2.12742 2.13728 2.27440 2.17240 1.83639 2.06080 2.09672 2.12567 2.21487 2.23829 1.83002 2.14350 2.06259 2.07709 2.09906 2.09855 2.08557 1.94931 1.93805 1.94936 1.87404 1.87520 1.87404 0.00016 -3.14139 3.14155 0.00000 -3.14140 -0.00039 0.00039 3.14140 0.00017 -3.14150 -3.14146 0.00006 3.14151 0.00001 -0.00004 -3.14154 -3.14127 -0.00039 0.00041 3.14129 -0.00003 -3.14157 3.14147 -0.00006 -0.00001 3.14157 3.14149 -0.00012 1.05184 -3.14004 -1.04870 -2.08965 0.00165 2.09299 -0.00078 3.14140 3.14147 0.00047 -0.00001 -3.14156 3.14152 -0.00002 0.00003 3.14158 -3.14154 0.00000 0.00015 -0.00037 -0.00041 0.00029 -0.00002 0.00001 -0.00012 -0.00045 0.00001 -0.00006 -0.00011 -0.00047 -0.00015 -0.00005 0.00008 -0.00006 -0.00001 -0.00005 -0.00005 -0.00005 -0.00007 0.00025 -0.00018 -0.00005 0.00016 -0.00011 0.00007 0.00008 -0.00016 0.00009 -0.00004 -0.00006 -0.00009 0.00002 0.00007 -0.00004 -0.00002 0.00005 -0.00002 0.00004 -0.00002 -0.00004 0.00007 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00037 -0.00031 0.00009 -0.00003 0.00006 -0.00004 -0.00118 0.00021 -0.00002 -0.00028 -0.00006 -0.00032 -0.00002 -0.00011 0.00004 -0.00008 -0.00009 -0.00007 -0.00010 0.00014 0.00095 -0.00109 -0.00039 0.00023 0.00015 0.00041 -0.00021 -0.00020 -0.00018 -0.00006 0.00023 -0.00005 0.00000 0.00005 0.00010 -0.00044 0.00034 -0.00083 0.00105 -0.00021 0.00015 -0.00038 0.00022 -0.00002 -0.00002 0.00005 -0.00009 0.00015 -0.00009 0.00006 -0.00009 0.00007 0.00003 0.00004 0.00001 0.00001 0.00004 -0.00008 0.00007 -0.00006 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00008 0.00009 -0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00017 -0.00005 0.00008 -0.00016 -0.00004 0.00009 -0.00015 -0.00003 -0.00003 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00056 -0.00073 0.00068 -0.00001 0.00001 -0.00020 -0.00064 -0.00006 -0.00010 -0.00018 -0.00153 -0.00014 -0.00011 0.00027 -0.00016 0.00003 -0.00005 -0.00008 -0.00005 -0.00031 0.00108 -0.00077 -0.00004 0.00058 -0.00053 0.00001 0.00046 -0.00048 0.00046 -0.00014 -0.00032 -0.00029 0.00008 0.00021 -0.00021 0.00005 0.00016 0.00018 -0.00032 0.00013 -0.00025 0.00057 -0.00032 0.00007 0.00010 -0.00017 -0.00008 0.00033 -0.00008 -0.00018 0.00019 -0.00019 -0.00077 -0.00094 -0.00010 -0.00027 -0.00067 0.00182 -0.00133 0.00116 -0.00074 -0.00038 -0.00059 -0.00023 0.00034 0.00021 0.00016 0.00002 -0.00148 0.00176 -0.00189 0.00135 0.00014 -0.00008 0.00059 0.00037 -0.00001 -0.00005 0.00012 0.00008 -0.00003 -0.00009 -0.00017 -0.00017 -0.00023 -0.00031 0.00336 0.00083 0.00036 -0.00217 0.00000 -0.00011 0.00023 0.00012 -0.00007 0.00004 -0.00003 0.00008 0.00046 -0.00018 -0.00104 0.00077 -0.00004 0.00007 -0.00025 -0.00182 0.00015 -0.00012 -0.00046 -0.00159 -0.00046 -0.00013 0.00016 -0.00013 -0.00004 -0.00015 -0.00016 -0.00015 -0.00018 0.00203 -0.00185 -0.00043 0.00081 -0.00038 0.00043 0.00025 -0.00068 0.00029 -0.00020 -0.00009 -0.00034 0.00009 0.00026 -0.00011 -0.00039 0.00050 -0.00065 0.00073 -0.00008 -0.00010 0.00020 -0.00010 0.00004 0.00008 -0.00012 -0.00017 0.00049 -0.00017 -0.00012 0.00010 -0.00013 -0.00074 -0.00090 -0.00009 -0.00025 -0.00062 0.00174 -0.00126 0.00110 -0.00070 -0.00037 -0.00055 -0.00022 0.00033 0.00020 0.00015 0.00002 -0.00143 0.00168 -0.00180 0.00130 0.00014 -0.00007 0.00056 0.00034 -0.00001 -0.00004 0.00012 0.00008 -0.00020 -0.00014 -0.00008 -0.00034 -0.00027 -0.00022 0.00321 0.00081 0.00034 -0.00207 0.00000 -0.00010 0.00022 0.00011 -0.00007 0.00004 -0.00003 0.00007 2.36813 2.36343 2.68604 2.65510 1.92743 2.69300 2.66529 2.79034 2.66215 2.68778 2.86468 2.98626 2.67037 2.06868 2.68127 2.07277 2.06810 2.09246 2.08304 2.09245 1.95354 2.18193 2.14772 1.91683 2.23003 2.13633 1.88782 2.10807 2.28730 2.01877 2.12722 2.13719 2.27405 2.17248 1.83665 2.06069 2.09633 2.12617 2.21422 2.23902 1.82995 2.14340 2.06279 2.07700 2.09911 2.09863 2.08545 1.94914 1.93854 1.94919 1.87392 1.87529 1.87391 -0.00058 3.14089 3.14146 -0.00025 3.14116 0.00135 -0.00087 -3.14068 -0.00053 3.14132 3.14117 -0.00016 -3.14135 0.00021 0.00011 -3.14152 3.14049 0.00129 -0.00140 -3.14060 0.00011 3.14154 -3.14116 0.00028 -0.00001 3.14153 -3.14157 -0.00003 1.05164 -3.14018 -1.04879 -2.08999 0.00138 2.09277 0.00243 -3.14097 -3.14137 -0.00160 -0.00001 3.14152 -3.14145 0.00009 -0.00004 -3.14157 -3.14157 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000107 0.004185 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161691e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 6 6 7 8 8 10 10 11 12 12 12 7 9 4 9 13 5 6 7 8 10 12 9 11 14 11 15 16 17 18 19 1.2529 1.2508 1.4219 1.4046 1.02 1.425 1.4105 1.4776 1.4087 1.4224 1.5162 1.5811 1.4133 1.0948 1.4188 1.0969 1.0944 1.1074 1.1024 1.1074 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 9 3 3 5 4 4 7 4 4 10 1 1 5 5 5 11 2 2 3 6 6 11 8 8 10 6 6 6 17 17 18 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 12 12 12 12 12 12 9 13 13 5 6 6 7 8 8 10 12 12 5 9 9 11 14 14 3 7 7 11 15 15 10 16 16 17 18 19 18 19 19 111.9396 124.899 123.1615 109.8508 127.725 122.4242 108.1394 120.7693 131.0913 115.6505 121.8924 122.4571 130.3134 124.4691 105.2175 118.075 120.1331 121.7919 126.9028 128.2445 104.8527 122.8135 118.1778 119.0087 120.2675 120.238 119.4946 111.6872 111.0421 111.6903 107.3746 107.4409 107.3746 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 13 13 4 4 13 13 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 12 12 4 4 4 10 10 10 1 1 5 5 5 5 14 14 6 6 15 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 5 6 5 6 2 7 2 7 7 8 7 8 10 12 10 12 1 9 1 9 11 14 11 14 11 15 11 15 17 18 19 17 18 19 2 3 2 3 10 16 10 16 8 16 8 0.0092 180.0115 179.9976 -0.0001 180.0108 -0.0224 0.0222 -180.0111 0.0097 180.0056 180.0075 0.0034 -180.0048 0.0004 -0.0022 -179.997 180.0187 -0.0222 0.0233 -180.0176 -0.0018 180.0015 -180.0069 -0.0037 -0.0004 179.9987 -180.0057 -0.0066 60.2661 -179.9111 -60.0861 -119.7284 0.0945 119.9195 -0.0447 -180.0108 -180.0068 0.027 -0.0008 180.002 -180.0041 -0.0013 0.0019 -180.0008 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.873252 0.000000 3.468605 2.368758 0.000000 3.465072 3.479695 1.396698 0.000000 2.411626 3.550195 2.299033 1.391499 0.000000 4.742039 4.781836 2.491385 1.379254 2.414564 0.000000 1.206877 2.412792 2.310780 2.285880 1.461132 3.607843 0.000000 3.124537 4.876531 3.608897 2.430099 1.377624 2.851422 2.581457 0.000000 2.423477 1.211271 1.383102 2.290546 2.392406 3.627325 1.526366 3.752594 0.000000 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-0.00190 0.00223 -0.00017 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13249 0.85914 0.98237 0.83156 1.24699 1.20950 0.93229 0.31131 0.29178 0.31524 1.13248 0.85916 0.97990 0.83393 1.09562 1.31256 0.98653 0.20612 0.39315 0.33723 1.15907 0.83112 0.82320 0.72565 0.97983 0.99928 1.17263 0.07210 0.19591 0.47200 1.17426 0.81373 0.76215 0.33473 0.91295 0.90207 0.81246 -0.07290 0.00803 0.19982 1.17417 0.81384 0.75103 0.38117 0.92419 0.93160 0.83156 -0.08043 -0.15185 0.23549 1.17427 0.81397 0.75438 0.31040 0.91814 0.92136 0.79618 -0.22539 -0.09701 0.20932 1.17447 0.81368 0.78939 0.35273 0.92743 0.90726 0.70398 0.09065 0.14851 0.16620 1.17435 0.81401 0.75563 0.54718 0.93249 0.96265 0.73859 0.08183 0.16339 0.20526 1.17442 0.81396 0.79282 0.21072 0.86784 0.92358 0.74795 0.09195 0.20102 0.15387 1.17441 0.81400 0.75741 0.55702 0.94527 0.92251 0.74431 0.17928 0.08517 0.23588 1.17436 0.81414 0.75351 0.51684 0.92868 0.92915 0.76899 0.03003 0.06934 0.24752 1.17413 0.81430 0.72309 0.72155 0.93699 0.89260 0.93262 0.26393 0.15501 0.21139 0.48992 0.17130 0.51621 0.20631 0.51902 0.23701 0.51893 0.24170 0.51188 0.25217 0.51291 0.24329 0.51191 0.25233 6.5546 -2.3087 -0.0010 6.9493 -80.6544 -61.4041 -69.4222 0.6864 -0.0018 -0.0020 -10.1608 9.0895 1.0714 0.6864 -0.0018 -0.0020 72.6842 -0.5030 -0.0030 16.3816 5.5885 0.0031 -14.3853 0.2738 -0.0035 0.0035 -1651.1567 -768.3082 -76.4287 -5.5606 0.0139 45.4870 -0.0199 -0.0015 0.0169 -424.3530 -276.7444 -155.6558 -0.0252 -0.0019 -1.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.064877 0.000000 3.569169 2.376383 0.000000 3.577285 3.549372 1.421943 0.000000 2.479590 3.650190 2.329982 1.425037 0.000000 4.884939 4.864325 2.542839 1.410542 2.485136 0.000000 1.252920 2.551992 2.368833 2.350519 1.477550 3.702637 0.000000 3.215768 5.022211 3.660687 2.463529 1.408667 2.902063 2.627454 0.000000 2.512376 1.250773 1.404610 2.342505 2.430937 3.707361 1.581103 3.825935 0.000000 5.251051 5.935592 3.765869 2.397870 2.791471 1.422377 4.245481 2.455990 4.705832 0.000000 4.595930 6.016124 4.209184 2.802937 2.419884 2.494650 3.852825 1.413340 4.769715 1.418783 0.000000 6.132070 5.432254 3.085904 2.558937 3.880132 1.516166 4.893297 4.418226 4.466594 2.576165 3.890872 0.000000 4.521504 2.717519 1.019975 2.172981 3.306971 2.882122 3.358743 4.579149 2.140238 4.259522 4.948263 2.892964 0.000000 3.081398 5.477364 4.504682 3.454831 2.175141 3.996708 2.934132 1.094772 4.383340 3.459209 2.196903 5.512843 5.478162 0.000000 6.343642 6.942219 4.686767 3.393832 3.888305 2.167935 5.340809 3.441585 5.731870 1.096931 2.173854 2.771697 5.035285 4.358778 0.000000 5.372919 7.057463 5.303166 3.897007 3.419448 3.472478 4.785100 2.180178 5.818741 2.177073 1.094417 4.752853 6.035958 2.541289 2.489567 0.000000 6.323768 5.302360 3.100266 2.898758 4.250021 2.183087 5.087269 4.935102 4.463574 3.309575 4.541529 1.107360 2.718275 6.008239 3.540414 5.430277 0.000000 7.027752 6.524327 4.164533 3.466692 4.656232 2.171231 5.815601 4.924264 5.526225 2.680804 4.098041 1.102381 3.991765 6.002624 2.416483 4.764398 1.780605 0.000000 6.322485 5.299944 3.098012 2.897645 4.249298 2.183122 5.085826 4.935218 4.461536 3.310686 4.542407 1.107354 2.715417 6.008341 3.542188 5.431532 1.785368 1.780601 0.000000 1.5968231 0.8156751 0.5417514 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3543 LenP2D= 12827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.89D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.403150085295 -551.469304495246 -0.066154409951 -551.574359333487 -0.105054838241 -551.072476074522 0.501883258965 -551.614517896448 -0.542041821926 -551.654335881909 -0.039817985461 -551.657890498304 -0.003554616395 -551.658081610224 -0.000191111920 -551.658102816728 -0.000021206504 -551.658104360839 -0.000001544111 -551.658103367690 0.000000993149 -551.658103274171 0.000000093519 -551.658103473334 -0.000000199163 -551.658103494247 -0.000000020912 -551.658103509149 -0.000000014903 -551.658103509675 -0.000000000526 -551.658103509706 -0.000000000030 -551.658103509710 -0.000000000004 -551.658103509706 0.000000000004 -551.658103510 19 5.500672802493e+02 -2.593291422342e+03 8.386644432507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57876412e+00 -9.08311753e-01 -4.11363065e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.051527414 0.054318813 -0.000007599 -0.054511459 -0.034138410 0.000001177 -0.002287764 -0.020078162 0.000013266 0.007708695 -0.002412862 0.000001625 -0.020324858 0.003381852 -0.000030747 0.019461125 -0.010556940 -0.000016254 0.042957291 -0.021549149 0.000064098 0.009618932 0.011345861 -0.000001360 0.027775032 0.018595283 -0.000041091 0.001479210 0.016172719 0.000010415 0.013901302 0.006271660 -0.000001353 0.002467606 -0.007001857 0.000018242 -0.001412866 -0.006026042 0.000000884 -0.004655196 0.006177496 0.000002170 0.004786505 -0.003160859 0.000003479 0.004303860 0.003842899 -0.000001608 -0.001864574 -0.007467122 -0.004790130 0.004029413 -0.000228150 -0.000012808 -0.001904840 -0.007487027 0.004787594 0.054511459 0.016583606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.672969587499 -551.672993298759 -0.000023711260 -551.672979226646 0.000014072113 -551.672998974982 -0.000019748336 -551.673000019055 -0.000001044073 -551.673000038637 -0.000000019582 -551.673000057468 -0.000000018832 -551.673000059440 -0.000000001972 -551.673000059631 -0.000000000191 -551.673000059654 -0.000000000023 -551.673000060 10 5.490694542352e+02 -2.565026398831e+03 8.251454551454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01998 -0.01355 -0.03414 0.03639 -0.11093 0.00573 0.04290 -0.02166 -0.00618 0.00138 0.00003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13258 0.85906 0.98630 0.85404 1.22498 1.19140 0.93324 0.32360 0.30884 0.32908 1.13256 0.85910 0.98340 0.84952 1.09569 1.27856 0.98760 0.24068 0.38800 0.35005 1.15913 0.83112 0.82250 0.74249 0.96810 0.99061 1.16569 0.09089 0.20514 0.47628 1.17436 0.81379 0.76019 0.40122 0.89659 0.88379 0.79719 -0.09275 -0.00267 0.20500 1.17424 0.81391 0.74778 0.43242 0.90528 0.91472 0.82769 -0.10115 -0.15037 0.24616 1.17435 0.81403 0.75236 0.36205 0.89829 0.90783 0.79006 -0.20905 -0.10187 0.21369 1.17459 0.81376 0.78451 0.40905 0.90929 0.87869 0.69038 0.07201 0.13363 0.17493 1.17441 0.81404 0.75620 0.56651 0.92131 0.95166 0.72874 0.07583 0.15783 0.20985 1.17458 0.81398 0.79197 0.27694 0.84282 0.90170 0.72782 0.08113 0.18641 0.16226 1.17445 0.81403 0.75782 0.56693 0.93913 0.91502 0.73673 0.17241 0.06441 0.23982 1.17439 0.81417 0.75291 0.52612 0.92069 0.92240 0.76977 0.03667 0.07007 0.24912 1.17418 0.81433 0.72109 0.73493 0.93171 0.87729 0.92710 0.26220 0.15480 0.21723 0.48636 0.17446 0.51129 0.21808 0.51503 0.24904 0.51435 0.24784 0.50667 0.25637 0.50963 0.24959 0.50669 0.25649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.143134 -0.165156 -0.451930 0.163286 0.189287 0.398245 -0.040835 -0.356377 0.040417 -0.380754 -0.236299 -0.814861 0.339178 0.270628 0.235927 0.237812 0.236960 0.240780 0.236825 0.00000 2.72684587e+00 -8.56028034e-01 -1.19270220e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9310 -2.1758 -0.0003 7.2644 -81.1251 -61.6024 -70.2186 0.3785 -0.0014 0.0005 -10.1431 9.3796 0.7634 0.3785 -0.0014 0.0005 79.9288 -2.8540 0.0075 21.1943 6.1149 0.0071 -13.6729 -0.2084 0.0020 0.0016 -1714.3856 -807.9441 -78.0984 -8.8485 0.0193 42.8403 -0.0064 0.0040 0.0105 -444.8170 -288.0755 -164.0790 -0.0066 -0.0057 -1.5899 0 -551.6730001 9.611E-9 2.118E-4 -7.5411348,6.9735397,0.5675951,0.2813685,-0.0010652,0.0003637 C01 [X(C9H7N1O2)] 2.7268459 -0.856028 -0.0001193 @ -0.000068325 0.000147801 0.000028401 0.000344458 0.000135505 -0.000024429 0.000835857 0.000128255 -0.000021030 -0.000276281 -0.000413733 -0.000004739 -0.000355340 -0.000091720 0.000032693 -0.000128925 0.000153104 -0.000003124 0.000447876 -0.000562216 -0.000103051 0.000099363 0.000132849 0.000005607 -0.000549843 0.000437824 0.000091014 0.000133776 -0.000232051 0.000003423 -0.000197138 0.000079843 -0.000001748 -0.000002365 0.000084794 -0.000000624 -0.000226717 0.000004258 -0.000001785 -0.000007254 -0.000060181 -0.000000367 -0.000046022 0.000050766 0.000000007 0.000008606 -0.000019298 -0.000000941 0.000020728 0.000036895 0.000024586 -0.000056278 -0.000050572 -0.000001252 0.000023821 0.000037874 -0.000022641 154.10179999999997 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000014313 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22569.inp" -scrdir="/scratch/" chk=000014313-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 000014313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 2 0 0 0 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 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| 0.000821 0.000209 0.005271 0.001438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.692581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.1384669051 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.064877 0.000000 3.569169 2.376383 0.000000 3.577284 3.549371 1.421943 0.000000 2.479591 3.650190 2.329982 1.425036 0.000000 4.884939 4.864324 2.542838 1.410543 2.485135 0.000000 1.252920 2.551991 2.368834 2.350518 1.477551 3.702637 0.000000 3.215768 5.022211 3.660688 2.463529 1.408667 2.902064 2.627454 0.000000 2.512375 1.250773 1.404611 2.342505 2.430937 3.707361 1.581103 3.825935 0.000000 5.251051 5.935591 3.765869 2.397871 2.791471 1.422377 4.245481 2.455991 4.705832 0.000000 4.595931 6.016124 4.209185 2.802937 2.419884 2.494650 3.852825 1.413340 4.769716 1.418782 0.000000 6.132071 5.432254 3.085904 2.558938 3.880132 1.516166 4.893298 4.418227 4.466594 2.576165 3.890872 0.000000 4.521504 2.717519 1.019975 2.172982 3.306971 2.882122 3.358743 4.579150 2.140239 4.259523 4.948263 2.892965 0.000000 3.081399 5.477364 4.504683 3.454831 2.175141 3.996708 2.934133 1.094771 4.383341 3.459209 2.196903 5.512844 5.478163 0.000000 6.343642 6.942218 4.686767 3.393832 3.888305 2.167935 5.340809 3.441585 5.731870 1.096931 2.173854 2.771697 5.035286 4.358777 0.000000 5.372920 7.057463 5.303166 3.897007 3.419448 3.472479 4.785100 2.180178 5.818741 2.177073 1.094417 4.752854 6.035959 2.541288 2.489567 0.000000 6.323768 5.302360 3.100265 2.898758 4.250021 2.183088 5.087269 4.935102 4.463574 3.309576 4.541529 1.107360 2.718275 6.008239 3.540415 5.430277 0.000000 7.027753 6.524327 4.164533 3.466693 4.656232 2.171231 5.815602 4.924265 5.526226 2.680805 4.098041 1.102382 3.991766 6.002624 2.416484 4.764399 1.780605 0.000000 6.322485 5.299944 3.098011 2.897645 4.249298 2.183122 5.085826 4.935219 4.461536 3.310686 4.542408 1.107354 2.715418 6.008341 3.542188 5.431533 1.785368 1.780602 0.000000 C9H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,10,8,6,5,4,7,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:19O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;s4;s1s5;s5;s2s3s7;s6;s8s10;s6;s3;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.5968229 0.8156751 0.5417514 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= 3741 NPrTT= 19579 LenC2= 3543 LenP2D= 12827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.89D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.415223022153 -551.465500541462 -0.050277519309 -551.583301310232 -0.117800768770 -550.998480284404 0.584821025828 -551.623427772125 -0.624947487721 -551.663533384346 -0.040105612221 -551.672571521119 -0.009038136773 -551.672906550362 -0.000335029243 -551.672947796365 -0.000041246003 -551.672952413151 -0.000004616786 -551.673000014266 -0.000047601115 -551.672998976839 0.000001037427 -551.673000272397 -0.000001295558 -551.673000252918 0.000000019479 -551.673000288213 -0.000000035295 -551.673000289692 -0.000000001480 -551.673000289703 -0.000000000010 -551.673000289713 -0.000000000010 -551.673000289710 0.000000000003 -551.673000290 19 5.490695198709e+02 -2.565026546156e+03 8.251455590905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 5.02D+02 1.51D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 1.21D+02 1.97D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 4.93D-01 9.21D-02. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 3.21D-04 2.48D-03. 45 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 6.66D-08 2.74D-05. 11 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 8.89D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 1.82D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.895 -3.319 121.990 -0.003 -0.001 47.383 358.573 -4.258 257.734 -0.007 0.005 71.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606S 2017-04-20T08:50:17.000+02:00 -18.78205 -18.77328 -14.06361 -10.02646 -10.00845 -9.98055 -9.94815 -9.93815 -9.93717 -9.93486 -9.92860 -9.92289 -0.98768 -0.96604 -0.90520 -0.80044 -0.74231 -0.70757 -0.65595 -0.65180 -0.57835 -0.55526 -0.52266 -0.50259 -0.46421 -0.43882 -0.42898 -0.42397 -0.40080 -0.39859 -0.38740 -0.38093 -0.37020 -0.35101 -0.34503 -0.34252 -0.33434 -0.29643 -0.25877 -0.25125 -0.21880 -0.20897 -0.13869 -0.06220 -0.03794 0.02017 0.03252 0.08065 0.08723 0.08916 0.10853 0.11451 0.13055 0.13399 0.13935 0.15631 0.16173 0.17631 0.18822 0.20537 0.21943 0.22433 0.23090 0.24586 0.25197 0.25836 0.28153 0.28324 0.30374 0.31586 0.32579 0.33566 0.34244 0.34844 0.35131 0.35776 0.38057 0.38059 0.39456 0.40758 0.42644 0.43092 0.44486 0.44945 0.48283 0.50566 0.50617 0.53514 0.54819 0.56365 0.59120 0.60529 0.63034 0.63911 0.67813 0.71050 0.72584 0.75829 0.79354 0.80043 0.81941 0.83061 0.86308 0.86904 0.89537 0.92035 0.94201 0.97763 0.99232 1.03966 1.04875 1.06491 1.10108 1.13250 1.14177 1.16190 1.22356 1.26312 1.39894 1.44212 1.66238 1.69686 22.24945 22.45511 22.51043 22.53937 22.58318 22.60817 22.65777 22.67639 22.76544 31.47843 41.52036 41.53455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.143136 -0.165163 -0.451877 0.163154 0.189281 0.398357 -0.040809 -0.356351 0.040440 -0.380806 -0.236291 -0.814863 0.339161 0.270621 0.235930 0.237811 0.236950 0.240777 0.236815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.143136 -0.165163 -0.112716 0.163154 0.189281 0.398357 -0.040809 -0.085730 0.040440 -0.144877 0.001520 -0.100321 0.00000 -2.76167643e+00 -7.35906541e-01 1.18451278e-04 1.57895090e+02 -3.31882454e+00 1.21990424e+02 -3.40275156e-03 -6.58933452e-04 4.73828901e+01 -7.5631 -6.0332 -0.0005 0.0001 0.0005 6.4955 94.7970 112.3107 130.9619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.7963 112.3052 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