Gaussian 09 GINC-KIMIK2154 CBGUSER 000114683 EM64L-G09RevD.01 29-Aug-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 142.09109999999998 0 1 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31803.inp" -scrdir="/scratch/" chk=000114683.chk nprocshared=12 mem=21GB #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 000114683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 9 17 10 18 4 11 14 5 6 7 8 9 12 10 13 11 15 10 16 1.3648 0.973 1.364 0.9726 1.3768 1.3692 1.0106 1.3967 1.3994 1.4089 1.423 1.3977 1.0853 1.3997 1.0866 1.3759 1.0813 1.3936 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 11 1 1 6 2 2 7 3 3 8 1 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 17 18 11 14 14 5 6 6 7 8 8 9 12 12 10 13 13 11 15 15 6 10 10 7 9 9 8 16 16 108.3395 109.0466 110.1779 124.8643 124.9578 107.1138 130.2259 122.6604 118.7737 107.0596 134.1666 117.5487 121.1485 121.3028 119.1971 119.9846 120.8183 107.7255 126.8694 125.4051 118.812 120.1414 121.0466 118.9371 120.2895 120.7734 107.9232 120.6171 131.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 12 12 5 5 13 13 5 5 15 15 1 1 6 6 1 1 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 4 4 4 4 11 11 11 11 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 10 10 10 10 6 10 7 9 5 6 5 6 8 16 8 16 7 8 7 8 9 12 9 12 10 13 10 13 11 15 11 15 1 10 1 10 2 9 2 9 3 16 3 16 2 7 2 7 179.9801 0.0368 0.0549 179.9837 -0.0013 179.9986 -179.9994 0.0006 -0.0043 179.9965 179.9938 -0.0054 -179.9857 0.0062 0.0144 -179.9938 -179.9911 0.0135 0.0089 -179.9865 -0.0326 179.9772 179.9782 -0.012 -0.0088 -179.9957 179.9812 -0.0057 -179.9566 -0.0138 0.0388 179.9816 179.9568 0.0283 -0.0531 -179.9816 0.008 -179.9929 179.9952 -0.0058 0.0098 179.9373 -179.9322 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3090 LenP2D= 11363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.75D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01938 0.02002 0.02029 0.02042 0.02055 0.02082 0.02101 0.02108 0.02129 0.02138 0.02150 0.02157 0.02158 0.02168 0.02286 0.14464 0.16000 0.16000 0.16000 0.16024 0.16137 0.17061 0.20869 0.22847 0.23837 0.24337 0.24839 0.25181 0.25280 0.35093 0.35374 0.35846 0.35915 0.37994 0.39748 0.40268 0.41789 0.44532 0.45464 0.45870 0.46637 0.47186 0.48630 0.50036 0.51916 0.52510 0.52937 0.55727 RFO step: Lambda=-4.87522266D-06. 1 2 3 0.00091942 0.00000108 0.00000000 0.00000091 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.65094 1.87806 2.68402 1.86374 2.64700 2.65364 1.92214 2.72398 2.67126 2.68873 2.73690 2.65058 2.06652 2.64553 2.07312 2.63443 2.05715 2.70882 2.05694 1.88864 1.95138 1.90871 2.18489 2.18958 1.86857 2.27049 2.14412 2.07546 1.87001 2.33772 2.04329 2.15675 2.08314 2.06317 2.11091 2.10911 1.87308 2.21629 2.19381 2.09142 2.08210 2.10967 2.18709 1.96544 2.13066 1.90440 2.11251 2.26627 -3.14155 0.00003 0.00035 -3.14126 -0.00002 3.14158 -3.14157 0.00004 0.00001 -3.14159 3.14156 -0.00004 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00001 -0.00001 -3.14159 0.00000 3.14158 3.14159 -0.00002 -0.00001 3.14159 3.14159 0.00000 3.14158 0.00001 -0.00002 3.14159 3.14157 0.00000 -0.00001 -3.14158 0.00000 -3.14158 3.14158 0.00000 0.00003 -3.14158 -3.14158 0.00000 -0.00059 -0.00002 0.00073 -0.00015 -0.00031 -0.00028 -0.00004 -0.00063 0.00039 0.00040 -0.00026 -0.00018 -0.00005 -0.00005 -0.00013 0.00015 -0.00003 0.00028 -0.00009 -0.00023 -0.00009 0.00001 -0.00003 0.00001 0.00009 -0.00018 0.00008 0.00007 0.00012 -0.00019 0.00003 -0.00017 0.00014 -0.00017 -0.00016 0.00033 -0.00014 0.00001 0.00013 0.00022 -0.00007 -0.00016 -0.00042 0.00027 0.00014 -0.00009 -0.00003 0.00012 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 0.00000 0.00000 0.00000 0.00028 0.00044 0.00085 0.00008 -0.00023 -0.00014 -0.00004 -0.00032 0.00002 0.00009 -0.00034 -0.00009 -0.00011 -0.00067 -0.00018 -0.00034 -0.00001 0.00021 -0.00011 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00009 0.00008 0.00023 -0.00001 -0.00022 -0.00019 0.00029 -0.00010 -0.00041 0.00001 0.00039 0.00009 -0.00012 0.00004 0.00076 -0.00060 -0.00015 0.00038 -0.00082 0.00044 -0.00007 0.00002 0.00004 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00123 -0.00013 0.00145 -0.00028 -0.00057 -0.00039 -0.00006 -0.00135 0.00092 0.00100 -0.00044 -0.00040 -0.00007 0.00010 -0.00031 0.00057 -0.00005 0.00078 -0.00019 -0.00184 -0.00057 -0.00001 -0.00014 0.00015 0.00018 -0.00051 0.00032 0.00023 0.00043 -0.00066 0.00004 -0.00105 0.00100 -0.00072 -0.00120 0.00192 -0.00048 -0.00012 0.00060 0.00070 -0.00015 -0.00055 -0.00172 0.00105 0.00068 -0.00013 -0.00037 0.00051 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00095 0.00031 0.00230 -0.00020 -0.00080 -0.00053 -0.00010 -0.00167 0.00093 0.00110 -0.00078 -0.00049 -0.00018 -0.00057 -0.00050 0.00023 -0.00007 0.00098 -0.00029 -0.00183 -0.00057 -0.00003 -0.00012 0.00015 0.00019 -0.00059 0.00040 0.00046 0.00042 -0.00088 -0.00015 -0.00076 0.00091 -0.00113 -0.00118 0.00231 -0.00039 -0.00025 0.00063 0.00145 -0.00075 -0.00070 -0.00134 0.00022 0.00112 -0.00020 -0.00035 0.00055 -0.00003 -0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 2.64999 1.87837 2.68632 1.86354 2.64620 2.65311 1.92203 2.72231 2.67219 2.68983 2.73612 2.65009 2.06634 2.64496 2.07262 2.63467 2.05708 2.70980 2.05664 1.88681 1.95081 1.90869 2.18477 2.18973 1.86876 2.26989 2.14453 2.07592 1.87043 2.33684 2.04315 2.15599 2.08405 2.06204 2.10973 2.11142 1.87269 2.21604 2.19445 2.09287 2.08135 2.10897 2.18575 1.96566 2.13178 1.90420 2.11216 2.26682 -3.14158 0.00002 0.00030 -3.14132 0.00000 -3.14159 -3.14156 0.00003 0.00000 3.14159 3.14157 -0.00003 -3.14159 -0.00001 0.00001 3.14159 -3.14158 -0.00001 0.00001 3.14158 -0.00001 3.14157 3.14159 -0.00001 0.00001 -3.14158 3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14158 0.00001 -0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00002 3.14159 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000728 0.000174 0.004442 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.504247e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 9 17 10 18 4 11 14 5 6 7 8 9 12 10 13 11 15 10 16 1.4028 0.9938 1.4203 0.9862 1.4007 1.4042 1.0172 1.4415 1.4136 1.4228 1.4483 1.4026 1.0936 1.4 1.097 1.3941 1.0886 1.4334 1.0885 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A29 9 10 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 11 1 1 6 2 2 7 3 3 8 1 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 17 18 11 14 14 5 6 6 7 8 8 9 12 12 10 13 13 11 15 15 6 10 10 7 9 9 8 16 16 108.2109 111.8059 109.3611 125.1851 125.4537 107.0613 130.0894 122.8493 118.915 107.1437 133.9414 117.0721 123.5726 119.3553 118.2107 120.9465 120.8428 107.3197 126.984 125.6963 119.8293 119.2954 120.8753 125.311 112.6113 122.0777 109.1143 121.0378 129.848 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 17 17 18 18 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 12 12 5 5 13 13 5 5 15 15 1 1 6 1 1 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 9 10 10 4 4 4 4 11 11 11 11 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 10 10 10 6 10 7 9 5 6 5 6 8 16 8 16 7 8 7 8 9 12 9 12 10 13 10 13 11 15 11 15 1 10 1 10 2 9 2 9 3 16 3 16 2 7 2 -179.9976 0.0016 0.0202 -179.9809 -0.001 -180.0004 -179.9984 0.0021 0.0007 180.0001 179.9981 -0.0025 -179.9993 0.001 0.0002 180.0005 -180.001 -0.0004 -0.0003 180.0002 0.0 179.9992 179.9996 -0.0012 -0.0006 -180.0001 179.9998 0.0002 179.9994 0.0003 -0.0011 -180.0002 179.9988 0.0 -0.0005 -179.9992 0.0 -179.9994 179.9995 0.0001 0.0018 180.0007 -179.9991 -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 0 142.09109999999998 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.766903 0.000000 4.885661 5.483051 0.000000 3.638835 4.128031 1.376801 0.000000 4.165056 3.663337 2.231138 1.396665 0.000000 2.377986 3.673605 2.518401 1.399380 2.453248 0.000000 3.672995 2.380643 3.557648 2.414551 1.408903 2.830601 0.000000 5.555067 4.977924 2.219737 2.267567 1.423042 3.611875 2.608430 0.000000 1.364814 2.391704 3.722872 2.391842 2.800242 1.397663 2.428478 4.193929 0.000000 2.390604 1.364032 4.121642 2.764006 2.422460 2.429955 1.399738 3.812583 1.393604 0.000000 5.884382 5.906795 1.369173 2.251817 2.260620 3.621772 3.655234 1.375906 4.597203 4.612789 0.000000 2.633036 4.558436 2.852541 2.169655 3.434848 1.085326 3.915911 4.433211 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-0.27676 0.12603 0.62312 0.21134 -0.00558 -0.42667 0.05336 0.43091 0.76648 -1.67333 0.71566 -0.25003 0.29747 0.13546 0.61769 -0.89102 0.21713 0.07961 -0.35278 0.24186 -0.07569 0.07181 0.10936 -0.05257 0.07253 0.23007 -0.21954 -0.01400 -0.03064 -0.02210 -0.05432 -0.05619 0.01685 0.04178 -0.00562 -0.00651 -0.00943 -0.00790 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13223 0.85950 0.94594 0.88460 0.99280 1.17534 1.31803 0.19962 0.39061 0.52478 1.13216 0.85961 0.93699 0.88300 1.14362 1.02505 1.33263 0.37935 0.23251 0.53474 1.15907 0.83117 0.82922 0.69651 0.98490 1.00532 1.16291 0.10491 0.14357 0.45951 1.17423 0.81396 0.75935 0.28033 0.85440 0.93358 0.85009 -0.03558 -0.08180 0.20416 1.17423 0.81395 0.75427 0.37764 0.92900 0.91032 0.82646 -0.13430 -0.21411 0.21109 1.17421 0.81418 0.73933 0.52323 0.90021 0.93915 0.83382 0.09016 0.18544 0.26472 1.17424 0.81410 0.73701 0.56241 0.91040 0.92190 0.82962 0.16199 0.20735 0.28844 1.17424 0.81417 0.74113 0.51130 0.89227 0.93714 0.83997 0.03243 0.19355 0.27745 1.17430 0.81403 0.77099 0.27213 0.83473 0.89852 0.85832 -0.03825 0.02144 0.20351 1.17425 0.81402 0.76614 0.26035 0.81841 0.91186 0.87323 0.05075 -0.05439 0.21779 1.17433 0.81424 0.76060 0.43685 0.93227 0.85141 0.83372 0.13949 0.05891 0.25502 0.51426 0.23202 0.51862 0.25244 0.49858 0.19665 0.51715 0.22659 0.51693 0.22760 0.48617 0.13808 0.48706 0.14180 1.5586 -1.0117 -0.0008 1.8581 -55.2424 -51.9030 -68.4757 11.5356 -0.0028 0.0014 3.2980 6.6373 -9.9353 11.5356 -0.0028 0.0014 18.3836 -15.2215 -0.0002 8.9943 1.5944 -0.0032 -5.4592 1.9388 -0.0089 -0.0075 -1323.3728 -441.8340 -71.8915 45.4002 -0.0295 87.3341 0.0113 0.0043 0.0000 -305.1843 -288.9102 -113.9010 0.0049 0.0069 1.1288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.667388 0.000000 4.966909 5.578852 0.000000 3.695537 4.193586 1.400730 0.000000 4.236326 3.767511 2.285752 1.441467 0.000000 2.427494 3.689382 2.551557 1.413572 2.507299 0.000000 3.742329 2.505160 3.623996 2.466890 1.422817 2.896760 0.000000 5.651186 5.123867 2.279789 2.325119 1.448304 3.681928 2.642325 0.000000 1.402818 2.374371 3.756452 2.402135 2.834073 1.402626 2.479134 4.249862 0.000000 2.447560 1.420322 4.160531 2.781705 2.422286 2.466916 1.399956 3.837732 1.433446 0.000000 5.975617 6.028940 1.404246 2.288698 2.289805 3.674175 3.697835 1.394082 4.640616 4.639884 0.000000 2.649667 4.534658 2.924752 2.214431 3.513469 1.093556 3.989893 4.537219 2.160343 3.452449 4.247049 0.000000 4.623370 2.791817 4.484217 3.472048 2.198467 3.993710 1.097045 2.993706 3.474014 2.176732 4.270369 5.086683 0.000000 5.305770 6.311496 1.017151 2.153738 3.269265 2.907926 4.551371 3.257372 4.264237 4.915947 2.159513 2.897313 5.462061 0.000000 6.497102 5.582647 3.329210 3.382342 2.275870 4.694516 3.094399 1.088595 5.099061 4.443722 2.213482 5.596232 3.056001 4.271135 0.000000 7.009537 7.112560 2.175523 3.314419 3.359303 4.654459 4.749270 2.252302 5.698594 5.727407 1.088484 5.099842 5.236974 2.557584 2.727144 0.000000 0.993825 2.096321 5.704338 4.358388 4.623758 3.237686 3.831414 6.071087 1.956266 2.434128 6.581846 3.610524 4.532436 6.145583 6.806541 7.647854 0.000000 3.652841 0.986247 6.053745 4.722306 4.008100 4.454026 2.605754 5.223240 3.237003 2.007656 6.296292 5.380223 2.479078 6.875020 5.493112 7.354240 3.052718 0.000000 2.6093174 0.8150130 0.6210346 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3081 LenP2D= 11286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.34D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -513.401854366977 -513.449754220312 -0.047899853335 -513.566890978831 -0.117136758519 -513.580083378292 -0.013192399461 -513.588155586896 -0.008072208604 -513.589502502684 -0.001346915788 -513.589528293620 -0.000025790937 -513.589534462024 -0.000006168403 -513.589512647066 0.000021814958 -513.589512675758 -0.000000028692 -513.589512807767 -0.000000132010 -513.589512892304 -0.000000084537 -513.589512895498 -0.000000003193 -513.589512895590 -0.000000000092 -513.589512895635 -0.000000000045 -513.589512895623 0.000000000012 -513.589512896 16 5.120295353365e+02 -2.357792471493e+03 7.534295486095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31088064. IVT= 66946 IEndB= 66946 NGot= 2818572288 MDV= 2788470218 LenX= 2788470218 LenY= 2788454401 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13181558e-01 -3.98047563e-01 -3.22122673e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017341963 0.021958266 0.000016430 -0.042092038 0.003204109 0.000016412 0.002680050 0.033112135 -0.000005631 -0.011165131 0.022207564 0.000011829 -0.008764820 -0.025789624 0.000009901 0.002249870 0.003761217 0.000023592 0.004768214 0.003380336 0.000051991 0.011537866 -0.025542534 -0.000021043 0.014809603 0.016591889 -0.000044565 0.044300932 -0.023350012 -0.000059899 0.017745223 -0.005731606 0.000006277 -0.004732540 0.005581404 -0.000001894 -0.001251621 -0.008012825 -0.000001437 0.001094348 0.005941797 -0.000000020 0.001607150 -0.004941630 0.000002471 0.005202337 -0.001808204 0.000001675 -0.016835379 -0.007879202 -0.000003356 -0.003812103 -0.012683079 -0.000002733 0.044300932 0.013575180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.602837673777 -513.602885513210 -0.000047839433 -513.602873014909 0.000012498301 -513.602896741386 -0.000023726477 -513.602929803771 -0.000033062384 -513.602929882321 -0.000000078550 -513.602929965286 -0.000000082965 -513.602929988948 -0.000000023662 -513.602929990823 -0.000000001875 -513.602929990967 -0.000000000144 -513.602929990998 -0.000000000030 -513.602929991003 -0.000000000006 -513.602929991 12 5.111977276672e+02 -2.338702882209e+03 7.444668422345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086617. IVT= 66946 IEndB= 66946 NGot= 2818572288 MDV= 2788470218 LenX= 2788470218 LenY= 2788454401 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 V -18.800256 -18.777216 -14.039527 -9.961837 -9.958644 -9.935330 -9.929470 -9.906820 -9.902734 -9.901562 -9.889494 -0.979442 -0.949565 -0.892153 -0.763019 -0.707802 -0.669856 -0.648925 -0.586754 -0.541988 -0.532286 -0.511792 -0.483558 -0.453065 -0.429562 -0.392541 -0.378788 -0.378551 -0.378051 -0.362635 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105.844815 5.111977276672D+02 PT350S 2017-08-29T06:34:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.423450 -0.459658 -0.377081 0.247275 0.351438 -0.464456 -0.607449 -0.413653 0.190263 0.167575 -0.256847 0.253714 0.228937 0.304771 0.256258 0.255475 0.375752 0.371135 0.00000 -9.93533 -9.92947 -9.90682 -9.90273 -9.90156 -9.88949 -0.97944 -0.94956 -0.89215 -0.76302 -0.70780 -0.66986 -0.64892 -0.58675 -0.54199 -0.53229 -0.51179 -0.48356 -0.45307 -0.42956 -0.39254 -0.37879 -0.37855 -0.37805 -0.36263 -0.35147 -0.32855 -0.31465 -0.30366 -0.29260 -0.25853 -0.23308 -0.17976 -0.16694 -0.03816 0.00234 0.01624 0.02954 0.05574 0.07460 0.10112 0.12146 0.12622 0.12970 0.14000 0.15473 0.17654 0.18131 0.20235 0.20436 0.22265 0.24564 0.27006 0.27130 0.30595 0.31178 0.32429 0.33697 0.34553 0.35775 0.36061 0.36513 0.38279 0.39211 0.39423 0.41137 0.41573 0.42066 0.42221 0.43567 0.45192 0.45890 0.46779 0.52285 0.52578 0.56494 0.56725 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13230 0.85946 0.94724 0.90021 0.97836 1.16481 1.31350 0.21906 0.39490 0.53077 1.13225 0.85955 0.93852 0.90271 1.09125 1.04060 1.33440 0.37847 0.27278 0.54850 1.15912 0.83118 0.82616 0.72434 0.97012 0.99355 1.15849 0.12405 0.15764 0.46697 1.17431 0.81402 0.75734 0.32563 0.84144 0.91456 0.84087 -0.04475 -0.09182 0.20980 1.17430 0.81403 0.75158 0.42087 0.91411 0.89039 0.82224 -0.12141 -0.21903 0.22238 1.17424 0.81420 0.73973 0.53202 0.89318 0.93627 0.82976 0.09579 0.17511 0.26654 1.17427 0.81414 0.73752 0.55564 0.89931 0.92579 0.82268 0.13459 0.19354 0.28185 1.17430 0.81420 0.74174 0.52831 0.88218 0.92959 0.82967 0.03710 0.17993 0.28057 1.17439 0.81406 0.76889 0.32434 0.81688 0.88822 0.84178 -0.03112 0.01289 0.21027 1.17437 0.81405 0.76363 0.31742 0.78866 0.89413 0.86811 0.00970 -0.01945 0.22896 1.17439 0.81428 0.76033 0.44829 0.92089 0.83475 0.82963 0.13409 0.05517 0.26226 0.50990 0.23711 0.51257 0.25474 0.49434 0.20005 0.51305 0.23355 0.51335 0.23415 0.47228 0.14516 0.47976 0.14986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.440604 -0.499031 -0.411614 0.258583 0.330537 -0.456842 -0.539327 -0.397591 0.179399 0.160424 -0.234073 0.252990 0.232692 0.305608 0.253403 0.252501 0.382566 0.370378 0.00000 6.10352710e-01 -5.10577579e-01 2.62584301e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5514 -1.2978 0.0007 2.0226 -54.4113 -51.1734 -69.1282 12.8031 -0.0018 -0.0007 3.8263 7.0642 -10.8905 12.8031 -0.0018 -0.0007 14.4145 -14.7035 0.0240 6.7828 -6.2574 0.0130 -6.1679 1.8047 0.0090 0.0031 -1356.9251 -444.1086 -73.1200 72.3081 -0.0260 91.4042 -0.0059 -0.0105 -0.0061 -300.7120 -302.3575 -115.9445 -0.0098 -0.0109 0.9973 0 -513.60293 6.913E-9 3.634E-4 2.8447727,5.2520741,-8.0968468,9.5187795,-0.0013023,-0.0005013 C01 [X(C8H7N1O2)] 0.6103527 -0.5105776 0.0002626 @ 0.000408783 -0.000218953 -0.000000119 -0.000621564 -0.000644403 0.000001593 -0.000130209 -0.000220132 0.000001633 0.000648224 -0.000830229 -0.000001554 0.000579726 0.001019253 0.000001953 -0.000574769 0.000082433 -0.000001281 -0.000773561 -0.000745427 -0.000000768 -0.000294828 -0.000235283 -0.000000657 -0.000397771 0.000753051 0.000000850 0.000817562 0.000533675 0.000000184 -0.000002000 0.000313345 -0.000000547 0.000153583 -0.000039844 0.000000362 0.000235452 0.000131615 0.000000104 -0.000033449 -0.000032562 -0.000000310 -0.000060769 0.000004443 -0.000000054 -0.000094603 0.000060552 0.000000176 0.000096330 -0.000079889 -0.000000377 0.000043862 0.000148356 -0.000001189 142.09109999999998 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000114683 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11668.inp" -scrdir="/scratch/" chk=000114683-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 000114683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 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 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 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 (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| 0.000992 0.000362 0.005236 0.001402 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.893702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.4353598360 124 292 124 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.667387 0.000000 4.966909 5.578852 0.000000 3.695537 4.193586 1.400730 0.000000 4.236326 3.767511 2.285752 1.441468 0.000000 2.427494 3.689382 2.551557 1.413572 2.507299 0.000000 3.742328 2.505159 3.623996 2.466891 1.422818 2.896760 0.000000 5.651186 5.123866 2.279790 2.325119 1.448304 3.681928 2.642325 0.000000 1.402818 2.374371 3.756452 2.402135 2.834073 1.402626 2.479133 4.249862 0.000000 2.447560 1.420322 4.160531 2.781705 2.422286 2.466917 1.399955 3.837732 1.433446 0.000000 5.975618 6.028940 1.404247 2.288698 2.289805 3.674175 3.697835 1.394083 4.640616 4.639884 0.000000 2.649668 4.534658 2.924752 2.214431 3.513470 1.093556 3.989894 4.537219 2.160344 3.452450 4.247050 0.000000 4.623370 2.791817 4.484218 3.472049 2.198468 3.993711 1.097046 2.993706 3.474014 2.176732 4.270369 5.086684 0.000000 5.305770 6.311496 1.017151 2.153737 3.269265 2.907925 4.551371 3.257372 4.264237 4.915947 2.159513 2.897312 5.462061 0.000000 6.497102 5.582647 3.329211 3.382343 2.275870 4.694516 3.094399 1.088595 5.099061 4.443721 2.213482 5.596233 3.056001 4.271136 0.000000 7.009537 7.112561 2.175524 3.314419 3.359303 4.654458 4.749271 2.252303 5.698594 5.727407 1.088484 5.099842 5.236975 2.557584 2.727145 0.000000 0.993824 2.096320 5.704337 4.358387 4.623758 3.237686 3.831413 6.071086 1.956266 2.434128 6.581846 3.610524 4.532436 6.145582 6.806540 7.647853 0.000000 3.652840 0.986247 6.053745 4.722306 4.008100 4.454026 2.605753 5.223240 3.237003 2.007656 6.296292 5.380223 2.479077 6.875020 5.493111 7.354241 3.052718 0.000000 C8H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,11,7,6,5,4,10,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18OONC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s4;s5;s5;s1s6;s2s7s9;s3s8;s6;s7;s3;s8;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 2.6093170 0.8150130 0.6210346 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= 3240 NPrTT= 16905 LenC2= 3081 LenP2D= 11286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.34D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -513.431355396315 -513.469312230303 -0.037956833987 -513.580099433635 -0.110787203332 -513.594007958864 -0.013908525229 -513.601317898550 -0.007309939685 -513.602871737480 -0.001553838930 -513.602902929257 -0.000031191777 -513.602907929982 -0.000005000725 -513.602931905565 -0.000023975583 -513.602931892121 0.000000013444 -513.602932015509 -0.000000123388 -513.602932069837 -0.000000054327 -513.602932072642 -0.000000002805 -513.602932072710 -0.000000000068 -513.602932072737 -0.000000000027 -513.602932072735 0.000000000002 -513.602932073 16 5.111977205529e+02 -2.338702830614e+03 7.444668181528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31086077. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31079429. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.82D-15 1.75D-09 XBig12= 4.48D+02 1.57D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.82D-15 1.75D-09 XBig12= 9.85D+01 1.51D+00. 54 vectors produced by pass 2 Test12= 5.82D-15 1.75D-09 XBig12= 7.80D-01 1.03D-01. 54 vectors produced by pass 3 Test12= 5.82D-15 1.75D-09 XBig12= 6.75D-04 2.95D-03. 44 vectors produced by pass 4 Test12= 5.82D-15 1.75D-09 XBig12= 1.21D-07 3.87D-05. 8 vectors produced by pass 5 Test12= 5.82D-15 1.75D-09 XBig12= 5.83D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 5.82D-15 1.75D-09 XBig12= 7.60D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.373 0.535 103.046 -0.001 0.000 40.395 329.678 3.241 219.055 -0.005 -0.001 57.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.800S 2017-08-29T06:36:13.000+02:00 -18.80026 -18.77721 -14.03953 -9.96184 -9.95864 -9.93533 -9.92947 -9.90682 -9.90273 -9.90156 -9.88950 -0.97944 -0.94956 -0.89215 -0.76302 -0.70780 -0.66986 -0.64893 -0.58675 -0.54199 -0.53229 -0.51179 -0.48356 -0.45307 -0.42956 -0.39254 -0.37879 -0.37855 -0.37805 -0.36264 -0.35147 -0.32855 -0.31465 -0.30366 -0.29260 -0.25853 -0.23308 -0.17977 -0.16694 -0.03816 0.00234 0.01624 0.02954 0.05574 0.07460 0.10112 0.12145 0.12622 0.12970 0.14000 0.15473 0.17654 0.18131 0.20234 0.20435 0.22265 0.24564 0.27006 0.27129 0.30594 0.31178 0.32429 0.33697 0.34552 0.35775 0.36061 0.36512 0.38279 0.39211 0.39423 0.41137 0.41572 0.42066 0.42221 0.43567 0.45192 0.45890 0.46779 0.52285 0.52579 0.56494 0.56725 0.57805 0.61514 0.64519 0.66175 0.66540 0.68972 0.72701 0.74695 0.75752 0.76522 0.82632 0.84986 0.86307 0.88757 0.90381 0.94773 0.97567 0.98004 0.99270 1.02578 1.07375 1.11819 1.12325 1.14903 1.20168 1.28944 1.32156 1.36796 1.45592 1.71748 1.75456 22.25212 22.48696 22.52594 22.58819 22.64282 22.69732 22.72249 22.78568 31.49579 41.50998 41.53854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.440597 -0.499037 -0.411598 0.258637 0.330466 -0.456815 -0.539376 -0.397591 0.179363 0.160488 -0.234105 0.252990 0.232693 0.305609 0.253410 0.252518 0.382566 0.370378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.058031 -0.128658 -0.105988 0.258637 0.330466 -0.203825 -0.306683 -0.144181 0.179363 0.160488 0.018413 0.00000 -5.95929039e-01 5.27378757e-01 2.63477667e-04 1.54372661e+02 5.35276789e-01 1.03045706e+02 -1.38916124e-03 -2.42717365e-04 4.03953911e+01 -8.6232 -7.7430 -0.0008 -0.0006 -0.0005 6.2365 148.5304 148.9001 240.8472 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 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 148.5297 148.8998 240.8424 290.5762 314.8009 329.0037 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