Gaussian 09 GINC-KIMIK2030 CBGUSER 000164957 EM64L-G09RevD.01 11-Sep-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:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000164957.chk nprocshared=4 mem=7GB #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 000164957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 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 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 12 10 18 4 11 15 5 6 7 9 8 13 10 14 10 11 16 17 19 20 21 1.3647 1.4251 1.3641 0.9726 1.3766 1.3691 1.0107 1.3965 1.3994 1.4091 1.423 1.3978 1.0825 1.3996 1.0866 1.3935 1.3758 1.0814 1.0808 1.0951 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 8 10 4 4 11 3 3 5 4 4 7 4 4 8 5 5 10 1 1 6 5 5 11 2 2 7 3 3 9 1 1 1 19 19 20 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 12 12 12 12 12 12 12 18 11 15 15 5 6 6 7 9 9 8 13 13 10 14 14 6 10 10 11 16 16 7 8 8 9 17 17 19 20 21 20 21 21 116.9401 109.0542 110.1789 124.8666 124.9545 107.1118 130.2285 122.6597 118.7691 107.0644 134.1665 117.5536 117.7459 124.7005 119.1978 119.9693 120.8329 118.8365 120.126 121.0374 107.7175 126.8706 125.4119 118.9032 120.3144 120.7825 107.9274 120.6148 131.4578 107.0813 111.6935 111.6928 106.7515 106.7656 112.452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 12 12 8 8 8 18 18 11 11 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 9 9 4 4 7 7 4 4 13 13 5 5 14 14 1 1 6 6 5 5 16 16 1 1 1 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 8 8 12 12 12 10 10 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 6 10 19 20 21 7 8 5 6 5 6 9 17 9 17 7 9 7 9 8 13 8 13 10 14 10 14 11 16 11 16 1 10 1 10 2 8 2 8 2 7 2 7 3 17 3 17 0.0714 -179.9999 179.9567 63.4214 -63.4915 -0.0079 -179.9843 0.0241 -179.9865 -179.9867 0.0027 -0.0134 179.9946 179.9975 0.0054 179.9902 -0.025 -0.0002 179.9847 -179.9835 -0.0066 0.0044 179.9813 -0.0045 -179.9957 -179.9843 0.0246 0.0172 -179.9871 179.9987 -0.0057 179.924 -0.0041 -0.0511 -179.9792 -179.9714 0.0048 0.0197 179.9959 0.0483 -179.9276 179.9755 -0.0005 -0.0027 179.9882 -179.9984 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3881 LenP2D= 13823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.58D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01360 0.01937 0.02002 0.02029 0.02043 0.02055 0.02082 0.02101 0.02107 0.02132 0.02138 0.02150 0.02159 0.02159 0.02166 0.02287 0.10080 0.10673 0.14233 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16112 0.16714 0.21616 0.22672 0.23332 0.23931 0.24342 0.25000 0.25225 0.29683 0.33931 0.34176 0.34190 0.35183 0.35796 0.35841 0.35907 0.36747 0.38992 0.39945 0.41816 0.43935 0.45018 0.45854 0.45979 0.46550 0.47082 0.49655 0.50319 0.52634 0.52966 0.55513 RFO step: Lambda=-8.30575657D-06. 1 2 3 0.00088897 0.00000187 0.00000000 0.00000133 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A34 A35 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 D47 2.64885 2.75453 2.66183 1.86999 2.64956 2.65448 1.92196 2.71218 2.67305 2.68630 2.73711 2.66570 2.06753 2.65290 2.07465 2.72324 2.63585 2.05723 2.05709 2.07915 2.09626 2.09627 2.04307 1.91268 1.90639 2.18872 2.18808 1.87131 2.27224 2.13963 2.06894 1.87150 2.34274 2.05757 2.11593 2.10969 2.08789 2.10460 2.09069 2.17253 2.00926 2.10139 1.87247 2.21711 2.19361 2.14892 2.02331 2.11096 1.90311 2.11242 2.26766 1.83765 1.94739 1.94739 1.91210 1.91209 1.90600 0.00044 -3.14119 3.14123 1.06835 -1.06908 0.00005 -3.14156 0.00002 -3.14158 -3.14157 0.00003 0.00000 -3.14157 3.14158 0.00001 -3.14158 -0.00002 0.00001 3.14157 3.14158 -0.00003 -0.00001 3.14156 -0.00001 3.14157 -3.14155 0.00003 0.00002 -3.14158 3.14157 -0.00003 3.14155 0.00000 -0.00003 -3.14158 3.14157 0.00000 0.00000 -3.14158 0.00006 -3.14154 -3.14157 0.00001 -0.00001 3.14155 3.14159 -0.00003 0.00042 0.00126 0.00042 0.00006 -0.00042 -0.00037 -0.00003 -0.00067 0.00020 0.00032 -0.00039 -0.00004 -0.00019 -0.00028 -0.00013 0.00000 -0.00003 0.00000 -0.00014 -0.00022 -0.00023 -0.00023 -0.00028 0.00015 -0.00010 0.00002 0.00007 0.00016 -0.00015 -0.00001 0.00012 0.00007 -0.00019 -0.00001 -0.00012 0.00014 -0.00010 -0.00012 0.00022 0.00021 -0.00016 -0.00005 -0.00014 0.00001 0.00014 -0.00014 0.00008 0.00005 0.00001 -0.00006 0.00005 -0.00039 -0.00018 -0.00018 0.00020 0.00020 0.00033 0.00000 0.00000 0.00000 0.00009 -0.00008 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 0.00081 0.00207 0.00037 0.00023 -0.00053 -0.00052 -0.00018 -0.00114 -0.00043 -0.00018 -0.00070 -0.00061 -0.00050 -0.00128 -0.00022 0.00013 -0.00097 -0.00012 -0.00017 -0.00058 -0.00026 -0.00026 -0.00071 -0.00127 0.00020 0.00000 -0.00020 -0.00004 -0.00009 0.00013 0.00027 -0.00012 -0.00015 -0.00011 0.00075 -0.00064 -0.00042 0.00005 0.00037 0.00065 -0.00035 -0.00030 0.00044 -0.00027 -0.00017 0.00045 -0.00088 0.00043 -0.00047 0.00025 0.00022 0.00040 -0.00060 -0.00060 0.00071 0.00071 -0.00053 -0.00003 -0.00003 0.00003 -0.00075 0.00081 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00051 0.00256 0.00103 0.00012 -0.00058 -0.00030 0.00005 -0.00090 0.00079 0.00104 -0.00051 0.00013 -0.00016 -0.00002 -0.00024 0.00032 0.00066 0.00009 -0.00029 -0.00040 -0.00054 -0.00055 -0.00179 0.00167 -0.00072 0.00015 0.00057 0.00062 -0.00052 -0.00010 0.00039 0.00032 -0.00071 -0.00011 -0.00091 0.00102 -0.00033 -0.00091 0.00125 0.00048 -0.00062 0.00014 -0.00080 -0.00005 0.00086 -0.00066 0.00066 0.00001 0.00058 -0.00062 0.00004 -0.00357 -0.00090 -0.00090 0.00114 0.00114 0.00294 -0.00013 -0.00012 0.00009 0.00134 -0.00116 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00004 0.00001 0.00001 0.00131 0.00463 0.00140 0.00035 -0.00111 -0.00082 -0.00013 -0.00204 0.00036 0.00087 -0.00122 -0.00048 -0.00067 -0.00130 -0.00046 0.00045 -0.00031 -0.00003 -0.00046 -0.00098 -0.00081 -0.00081 -0.00249 0.00040 -0.00052 0.00015 0.00037 0.00058 -0.00061 0.00003 0.00066 0.00020 -0.00086 -0.00022 -0.00016 0.00038 -0.00076 -0.00086 0.00162 0.00112 -0.00097 -0.00015 -0.00037 -0.00032 0.00069 -0.00021 -0.00022 0.00043 0.00011 -0.00037 0.00026 -0.00317 -0.00150 -0.00150 0.00185 0.00184 0.00240 -0.00017 -0.00015 0.00012 0.00060 -0.00035 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00004 0.00001 0.00002 2.65016 2.75916 2.66323 1.87034 2.64845 2.65366 1.92183 2.71014 2.67341 2.68716 2.73589 2.66522 2.06686 2.65160 2.07419 2.72369 2.63554 2.05720 2.05663 2.07818 2.09546 2.09546 2.04058 1.91309 1.90587 2.18886 2.18845 1.87189 2.27164 2.13965 2.06960 1.87170 2.34188 2.05735 2.11577 2.11007 2.08713 2.10374 2.09231 2.17365 2.00829 2.10124 1.87210 2.21679 2.19430 2.14871 2.02308 2.11139 1.90322 2.11205 2.26792 1.83448 1.94588 1.94589 1.91395 1.91393 1.90840 0.00028 -3.14134 3.14136 1.06895 -1.06944 0.00004 -3.14156 -0.00001 -3.14159 3.14159 0.00002 0.00000 -3.14158 3.14158 0.00000 -3.14157 0.00002 0.00000 -3.14158 3.14157 -0.00004 -0.00001 3.14157 0.00000 3.14159 3.14158 -0.00001 -0.00003 3.14158 3.14158 0.00000 3.14157 0.00001 -0.00001 -3.14157 -3.14159 0.00000 0.00000 -3.14159 0.00002 -3.14158 3.14159 -0.00001 0.00002 -3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001264 0.000202 0.003191 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.558138e-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 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 12 10 18 4 11 15 5 6 7 9 8 13 10 14 10 11 16 17 19 20 21 1.4017 1.4576 1.4086 0.9896 1.4021 1.4047 1.0171 1.4352 1.4145 1.4215 1.4484 1.4106 1.0941 1.4039 1.0979 1.4411 1.3948 1.0886 1.0886 1.1002 1.1093 1.1093 -DE/DX = 0.0004|-DE/DX = 0.0013|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A34 A35 8 10 4 4 11 3 3 5 4 4 7 4 4 8 5 5 10 1 1 6 5 5 11 2 2 7 3 3 9 1 1 1 19 19 20 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 12 12 12 12 12 12 12 18 11 15 15 5 6 6 7 9 9 8 13 13 10 14 14 6 10 10 11 16 16 7 8 8 9 17 17 19 20 21 20 21 21 117.0594 109.5887 109.228 125.4043 125.3677 107.2184 130.19 122.5915 118.5416 107.2292 134.2292 117.8899 121.234 120.8761 119.6271 120.5849 119.7879 124.4767 115.1224 120.4009 107.2844 127.0312 125.6845 123.1241 115.9269 120.949 109.04 121.0328 129.9272 105.2895 111.5771 111.577 109.5552 109.5546 109.2057 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003 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 12 12 8 8 8 18 18 11 11 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 9 9 4 4 7 7 4 4 13 13 5 5 14 14 1 1 6 6 5 5 16 1 1 1 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 8 8 12 12 12 10 10 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 6 10 19 20 21 7 8 5 6 5 6 9 17 9 17 7 9 7 9 8 13 8 13 10 14 10 14 11 16 11 16 1 10 1 10 2 8 2 8 2 7 2 7 3 17 3 0.0254 -179.9769 179.9794 61.212 -61.254 0.0027 -179.9981 0.001 -179.999 180.0015 0.0015 -0.0001 -179.9987 179.9994 0.0008 -179.9993 -0.0014 0.0007 -180.0015 179.9995 -0.0017 -0.0005 179.9984 -0.0003 179.9988 180.0026 0.0017 0.0014 180.0008 179.9987 -0.0019 179.9974 -0.0001 -0.0015 -179.999 -180.0012 -0.0002 -0.0003 -179.9994 0.0036 -179.9973 180.0014 0.0005 -0.0008 -180.0023 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 154.10179999999997 AuxInfo=1/0/N:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766938 0.000000 4.885855 5.482951 0.000000 3.639094 4.128122 1.376641 0.000000 4.165063 3.663275 2.230873 1.396531 0.000000 2.378280 3.673835 2.518340 1.399444 2.453178 0.000000 3.672627 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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|20 H 1S|2S|21 H 1S|2S 1.13221 0.85946 0.94013 0.88059 1.09941 1.05743 1.31529 0.27853 0.18577 0.46730 1.13222 0.85950 0.94630 0.88197 1.17282 0.98987 1.32316 0.38952 0.18473 0.52465 1.15907 0.83116 0.82896 0.69650 0.98660 1.00325 1.16313 0.09847 0.14791 0.46102 1.17422 0.81385 0.75639 0.31450 0.88518 0.90210 0.85182 -0.02641 -0.06908 0.19734 1.17423 0.81393 0.75367 0.38480 0.92569 0.91463 0.82493 -0.14428 -0.21120 0.21075 1.17418 0.81413 0.73756 0.52024 0.90894 0.93299 0.84405 0.07098 0.17689 0.31070 1.17424 0.81409 0.73721 0.56544 0.90471 0.92728 0.83089 0.15109 0.22735 0.29166 1.17430 0.81399 0.77217 0.26424 0.78873 0.94254 0.86312 0.00710 -0.06082 0.20271 1.17424 0.81415 0.74088 0.51047 0.90402 0.92588 0.83907 0.06770 0.16115 0.27738 1.17429 0.81398 0.77015 0.26548 0.86846 0.86758 0.85730 0.03271 -0.07852 0.20035 1.17433 0.81423 0.76009 0.43659 0.89380 0.88834 0.83623 0.12172 0.08008 0.25716 1.17427 0.81429 0.74859 0.67816 0.97559 0.72167 0.97083 0.23857 0.06121 0.17817 0.51920 0.22934 0.51830 0.24852 0.49944 0.20072 0.51716 0.22701 0.51706 0.22844 0.49424 0.15246 0.51654 0.23102 0.51695 0.26465 0.51700 0.26458 -2.0171 2.6317 -0.0008 3.3158 -69.6475 -48.4091 -74.5226 2.1865 0.0035 0.0018 -5.4544 15.7840 -10.3296 2.1865 0.0035 0.0018 -41.5499 -19.2540 -0.0014 0.8296 36.7517 0.0021 6.1237 -0.9002 -0.0165 0.0068 -1746.3096 -600.5442 -84.8025 25.8198 0.0363 -69.3523 0.0222 -0.0071 -0.0052 -358.0904 -348.1387 -155.3255 -0.0045 -0.0119 -6.6360 0 0 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:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.652046 0.000000 5.025416 5.591234 0.000000 3.741679 4.207476 1.402088 0.000000 4.244546 3.755942 2.284091 1.435225 0.000000 2.488621 3.720882 2.554689 1.414519 2.499560 0.000000 3.704531 2.473068 3.618846 2.455651 1.421527 2.876916 0.000000 1.401709 2.415746 3.774640 2.420225 2.847700 1.410627 2.475546 0.000000 5.666547 5.102158 2.279707 2.321474 1.448416 3.678096 2.644054 4.264973 0.000000 2.399306 1.408581 4.182665 2.801565 2.442258 2.474669 1.403854 1.441078 3.856200 0.000000 6.017104 6.023638 1.404690 2.288280 2.289974 3.675285 3.697592 4.659099 1.394831 4.662051 0.000000 1.457636 4.109171 5.331546 4.278858 5.148591 2.866514 4.912034 2.438941 6.475051 3.733503 6.535629 0.000000 2.774023 4.598896 2.889824 2.191546 3.491340 1.094089 3.970999 2.184250 4.509637 3.472505 4.214375 2.555804 0.000000 4.568770 2.728433 4.478213 3.460201 2.194122 3.974672 1.097856 3.468213 2.991884 2.169662 4.268067 5.871462 5.068761 0.000000 5.381468 6.333744 1.017056 2.156975 3.267620 2.915011 4.545509 4.282661 3.257015 4.938281 2.159032 5.415847 2.862123 5.455741 0.000000 6.499534 5.546387 3.329257 3.378421 2.276465 4.689644 3.099214 5.112338 1.088637 4.458801 2.214089 7.420632 5.569804 3.057252 4.270867 0.000000 7.056147 7.106060 2.175938 3.314474 3.359805 4.656588 4.750011 5.717220 2.253782 5.749624 1.088563 7.487117 5.065195 5.236126 2.556661 2.728959 0.000000 3.637265 0.989558 5.999084 4.675926 3.929494 4.442045 2.519276 3.253355 5.124480 1.974325 6.215154 5.094895 5.402470 2.349645 6.832814 5.376182 7.269003 0.000000 2.044759 4.504917 6.428811 5.346112 6.128366 3.941441 5.734192 3.320294 7.493866 4.443794 7.616428 1.100241 3.648786 6.613403 6.510747 8.404663 8.579530 5.486405 0.000000 2.131786 4.642476 5.114625 4.206931 5.205167 2.852556 5.147924 2.765555 6.443337 4.106269 6.369774 1.109295 2.348498 6.148148 5.094089 7.426237 7.264373 5.599487 1.805021 0.000000 2.131787 4.642872 5.114944 4.207292 5.205631 2.852806 5.148414 2.765854 6.443823 4.106694 6.370184 1.109299 2.348493 6.148674 5.094300 7.426764 7.264760 5.599921 1.805016 1.808502 0.000000 1.7841242 0.6796985 0.4937742 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3864 LenP2D= 13709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.14D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.623564850685 -552.675905567184 -0.052340716499 -552.790272649513 -0.114367082329 -552.804831441701 -0.014558792187 -552.814569215730 -0.009737774029 -552.815934022185 -0.001364806455 -552.815955819560 -0.000021797375 -552.815961356436 -0.000005536876 -552.815995312994 -0.000033956558 -552.815995273735 0.000000039260 -552.815995466395 -0.000000192661 -552.815995493837 -0.000000027442 -552.815995503496 -0.000000009659 -552.815995503900 -0.000000000404 -552.815995503927 -0.000000000027 -552.815995503931 -0.000000000004 -552.815995504 16 5.511375423146e+02 -2.641215028300e+03 8.622787252753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.93599421e-01 1.03538284e+00 -3.16721054e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031991897 -0.018842975 0.000031502 0.036910394 -0.005159832 0.000006770 0.004775622 0.033223106 0.000029507 0.013350109 0.014363734 -0.000015922 0.001793668 -0.024617650 0.000048883 -0.019288855 0.001509977 0.000006674 -0.004608065 0.006782985 0.000009025 -0.006219202 0.035730484 -0.000071885 -0.016481553 -0.022404344 -0.000018374 -0.028324866 -0.019923865 -0.000010937 -0.019466957 -0.001022362 -0.000016657 0.017437908 0.008961272 0.000076218 0.006800559 0.004704214 0.000003287 0.000162018 -0.007749383 0.000000872 -0.000036748 0.005931172 0.000005219 -0.002713533 -0.004399858 -0.000002264 -0.005468332 -0.000524640 0.000000439 -0.002171041 -0.014033809 -0.000006182 0.005554421 -0.003864544 -0.000017189 -0.006988635 0.005647987 0.004215434 -0.007008807 0.005688332 -0.004274421 0.036910394 0.012629236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.830951699261 -552.830969544163 -0.000017844901 -552.830973140928 -0.000003596766 -552.830991433809 -0.000018292881 -552.830992677294 -0.000001243485 -552.830992751678 -0.000000074384 -552.830992757581 -0.000000005903 -552.830992759567 -0.000000001987 -552.830992759601 -0.000000000033 -552.830992759619 -0.000000000018 -552.830992759624 -0.000000000005 -552.830992760 11 5.502194841673e+02 -2.615877635145e+03 8.502612445853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 V V V V V V V V V V -18.783417 -18.777940 -14.038527 -9.957383 -9.955313 -9.944996 -9.932593 -9.927539 -9.904159 -9.899174 -9.898822 -9.887214 -0.967524 -0.949978 -0.890420 -0.759308 -0.706789 -0.671016 -0.658506 -0.622051 -0.572750 -0.533454 -0.521390 -0.497521 -0.475096 -0.457284 -0.416246 -0.407081 -0.398266 -0.390921 -0.376577 -0.369415 -0.362106 -0.353935 -0.337059 -0.312662 -0.293288 -0.281370 -0.272863 -0.250104 -0.230201 -0.172785 -0.163518 -0.034348 0.004093 0.031571 0.032385 0.055140 0.059693 0.092037 0.101873 0.117082 0.129333 0.133905 0.136153 0.157048 0.172214 0.173834 0.185221 0.196329 0.201425 0.225849 0.231981 0.237729 0.259070 0.275044 0.277525 0.298422 0.306790 0.313561 0.321049 0.331420 0.348035 0.360678 0.363187 0.368175 0.381213 0.389449 0.408328 0.410502 0.414957 0.418371 0.427581 0.429369 0.445111 0.459745 0.474819 0.518246 0.531140 0.563372 0.569628 0.580497 0.583295 0.639473 0.650674 0.677367 0.697222 0.701278 0.735565 0.747345 0.786451 0.817277 0.831979 0.832644 0.871253 0.881162 0.909232 0.911158 0.974855 1.006079 1.026950 1.040841 1.047893 1.051416 1.092666 1.130467 1.145521 1.167375 1.207942 1.278579 1.310676 1.332979 1.395100 1.462681 1.750345 1.807973 22.263107 22.490846 22.519927 22.539316 22.606589 22.654040 22.710989 22.734046 22.794688 31.498930 41.536398 41.570539 29.116237 29.116952 22.045587 15.956906 15.956473 15.958237 15.954120 15.957240 15.954394 15.954222 15.954086 15.955348 2.494442 2.625775 1.824647 1.645881 1.652811 1.736198 1.710551 1.701331 1.594199 1.552256 1.643146 1.410748 1.654257 1.662250 1.425502 1.153589 1.578511 1.403745 1.368920 1.093325 1.409271 1.519026 1.385050 1.641707 2.066935 1.733882 2.286714 1.524318 1.431251 1.562308 1.737395 1.573029 1.808998 1.584073 1.631350 1.463973 1.539576 1.157618 1.599719 1.499607 1.904672 1.113343 1.363868 1.585371 1.211319 1.384347 1.674862 1.975978 1.287301 1.999136 1.234507 1.094455 1.638044 1.759810 1.292780 1.783910 1.304720 1.318633 1.913187 1.479008 1.635294 2.482421 2.179535 1.461991 1.708115 1.935526 1.460563 1.413692 2.381295 2.096561 2.554511 1.505303 2.542617 1.566460 2.019681 1.957654 1.606511 2.308139 1.981274 2.345141 2.628223 2.627119 2.745123 2.768701 2.725779 2.606159 2.405776 2.457998 2.421535 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0.99247 1.15945 0.12249 0.15853 0.46880 1.17430 0.81395 0.75430 0.35085 0.86657 0.88827 0.84565 -0.05313 -0.08710 0.20438 1.17430 0.81400 0.75146 0.42358 0.91201 0.89661 0.82000 -0.13131 -0.21277 0.21952 1.17423 0.81417 0.73645 0.52930 0.89668 0.92550 0.84197 0.06712 0.17471 0.30824 1.17427 0.81412 0.73719 0.56024 0.89746 0.92505 0.82518 0.13472 0.20277 0.28903 1.17440 0.81403 0.76958 0.32503 0.77336 0.92403 0.84652 -0.00896 -0.05314 0.21350 1.17430 0.81420 0.74150 0.52839 0.89180 0.91943 0.82926 0.06629 0.15339 0.28088 1.17439 0.81401 0.76692 0.32987 0.84651 0.85125 0.84577 0.02508 -0.02944 0.21233 1.17439 0.81428 0.75997 0.44864 0.88530 0.86840 0.83135 0.11890 0.07351 0.26442 1.17434 0.81431 0.74780 0.68604 0.95564 0.72053 0.96112 0.22498 0.06939 0.18393 0.51410 0.24240 0.51304 0.25681 0.49518 0.20380 0.51305 0.23396 0.51341 0.23513 0.48717 0.16393 0.51286 0.24038 0.51160 0.27346 0.51160 0.27346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.232786 -0.414218 -0.412140 0.241966 0.332613 -0.468359 -0.560032 0.221656 -0.399436 0.163308 -0.239150 -0.538081 0.243500 0.230151 0.301022 0.252982 0.251465 0.348900 0.246759 0.214944 0.214936 0.00000 -7.43915908e-01 9.79722324e-01 3.02274228e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8908 2.4902 0.0008 3.1267 -67.5857 -48.0936 -75.3396 1.7868 0.0023 0.0007 -3.9128 15.5794 -11.6667 1.7868 0.0023 0.0007 -34.7857 -22.0168 0.0252 4.1443 35.3705 0.0186 7.6676 -1.6836 0.0047 0.0020 -1813.5971 -594.5363 -86.3945 21.5039 0.0479 -87.1889 -0.0112 0.0271 -0.0168 -363.2096 -372.9613 -156.0167 -0.0016 0.0045 -8.2832 0 -552.8309928 4.075E-9 4.334E-4 -2.9090384,11.5829106,-8.6738721,1.3284735,0.0017104,0.0005196 C01 [X(C9H9N1O2)] -0.7439159 0.9797223 0.0003023 @ 0.000337704 -0.001422982 0.000006072 0.000184605 -0.000291245 -0.000000863 0.000081082 -0.000214992 0.000000540 -0.000865958 -0.000630901 -0.000001398 -0.000334294 0.001056531 0.000004109 0.000351204 0.000178861 0.000000415 0.000625662 -0.000554080 -0.000000097 -0.000519760 0.000214265 -0.000003404 0.000250817 -0.000099628 -0.000002125 -0.000513223 0.000454955 -0.000000570 0.000287696 0.000174256 -0.000000962 0.000210276 0.002189208 -0.000003310 -0.000164461 -0.000160411 -0.000000075 -0.000133892 0.000162577 0.000000074 0.000027883 -0.000031952 0.000000223 0.000055841 -0.000030356 -0.000000288 0.000146357 0.000005132 0.000000899 0.000056405 -0.000080705 0.000000088 -0.000215316 -0.000287944 -0.000000873 0.000065908 -0.000315235 -0.000077149 0.000065465 -0.000315353 0.000078693 154.10179999999997 AuxInfo=1/0/N:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000164957 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3808.inp" -scrdir="/scratch/" chk=000164957-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 000164957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.002210 0.000437 0.004650 0.001203 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.102948e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.5658736558 138 324 138 43 43 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 21 21 21 1.00e+00 60 F 0 0 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:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.652046 0.000000 5.025415 5.591233 0.000000 3.741679 4.207476 1.402088 0.000000 4.244545 3.755942 2.284091 1.435225 0.000000 2.488620 3.720882 2.554688 1.414519 2.499561 0.000000 3.704531 2.473068 3.618846 2.455651 1.421527 2.876917 0.000000 1.401709 2.415746 3.774639 2.420224 2.847700 1.410627 2.475547 0.000000 5.666547 5.102159 2.279708 2.321475 1.448417 3.678097 2.644055 4.264974 0.000000 2.399306 1.408581 4.182665 2.801565 2.442257 2.474669 1.403853 1.441079 3.856201 0.000000 6.017104 6.023639 1.404690 2.288280 2.289975 3.675286 3.697593 4.659100 1.394831 4.662051 0.000000 1.457635 4.109171 5.331545 4.278858 5.148591 2.866513 4.912035 2.438940 6.475052 3.733503 6.535629 0.000000 2.774023 4.598896 2.889824 2.191546 3.491341 1.094089 3.971000 2.184250 4.509637 3.472505 4.214375 2.555804 0.000000 4.568770 2.728433 4.478213 3.460201 2.194122 3.974673 1.097856 3.468213 2.991885 2.169662 4.268068 5.871462 5.068762 0.000000 5.381468 6.333744 1.017056 2.156975 3.267621 2.915012 4.545510 4.282661 3.257015 4.938282 2.159033 5.415847 2.862123 5.455742 0.000000 6.499534 5.546387 3.329257 3.378422 2.276466 4.689644 3.099215 5.112338 1.088637 4.458801 2.214089 7.420632 5.569804 3.057252 4.270867 0.000000 7.056146 7.106060 2.175938 3.314474 3.359805 4.656588 4.750011 5.717220 2.253781 5.749623 1.088562 7.487117 5.065195 5.236125 2.556662 2.728958 0.000000 3.637265 0.989558 5.999084 4.675927 3.929494 4.442046 2.519276 3.253355 5.124481 1.974326 6.215155 5.094895 5.402470 2.349645 6.832815 5.376183 7.269003 0.000000 2.044759 4.504917 6.428810 5.346112 6.128366 3.941440 5.734191 3.320294 7.493867 4.443793 7.616428 1.100241 3.648786 6.613403 6.510747 8.404663 8.579529 5.486405 0.000000 2.131785 4.642476 5.114625 4.206931 5.205167 2.852556 5.147924 2.765555 6.443338 4.106269 6.369775 1.109295 2.348498 6.148148 5.094089 7.426237 7.264372 5.599487 1.805021 0.000000 2.131787 4.642872 5.114943 4.207292 5.205630 2.852805 5.148415 2.765854 6.443823 4.106694 6.370184 1.109299 2.348493 6.148675 5.094299 7.426764 7.264759 5.599922 1.805017 1.808502 0.000000 C9H9NO2 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 0 0 154.10179999999997 AuxInfo=1/0/N:12,9,11,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s5;s2s7s8;s3s9;s1;s6;s7;s3;s9;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7841237 0.6796985 0.4937742 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= 4095 NPrTT= 21189 LenC2= 3864 LenP2D= 13709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.14D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.653325667645 -552.694769230723 -0.041443563078 -552.803874880853 -0.109105650131 -552.819679982979 -0.015805102126 -552.829335693181 -0.009655710202 -552.830945500684 -0.001609807502 -552.830973049389 -0.000027548705 -552.830979239710 -0.000006190321 -552.830991369522 -0.000012129811 -552.830991158279 0.000000211243 -552.830991523418 -0.000000365139 -552.830991554592 -0.000000031174 -552.830991560197 -0.000000005605 -552.830991560335 -0.000000000139 -552.830991560359 -0.000000000023 -552.830991560365 -0.000000000006 -552.830991560 16 5.502194549783e+02 -2.615877472054e+03 8.502611518592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.63D+02 1.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.56D+02 2.40D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 8.88D-01 1.10D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.62D-04 2.12D-03. 50 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 4.02D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 5.68D-12 5.05D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.73D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.889 -2.664 119.380 0.005 -0.001 50.211 346.636 -27.303 244.186 0.016 -0.004 73.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.500S 2017-09-11T19:19:59.000+02:00 -18.78342 -18.77794 -14.03853 -9.95739 -9.95532 -9.94500 -9.93260 -9.92754 -9.90416 -9.89918 -9.89882 -9.88721 -0.96753 -0.94998 -0.89042 -0.75931 -0.70679 -0.67102 -0.65851 -0.62205 -0.57275 -0.53345 -0.52139 -0.49752 -0.47510 -0.45728 -0.41625 -0.40708 -0.39827 -0.39092 -0.37658 -0.36942 -0.36211 -0.35393 -0.33706 -0.31266 -0.29329 -0.28137 -0.27286 -0.25011 -0.23020 -0.17279 -0.16352 -0.03435 0.00409 0.03157 0.03238 0.05514 0.05969 0.09204 0.10187 0.11708 0.12933 0.13390 0.13615 0.15704 0.17221 0.17384 0.18522 0.19633 0.20142 0.22585 0.23197 0.23773 0.25908 0.27505 0.27752 0.29842 0.30680 0.31355 0.32105 0.33142 0.34803 0.36068 0.36319 0.36817 0.38121 0.38945 0.40833 0.41050 0.41495 0.41833 0.42758 0.42937 0.44511 0.45975 0.47481 0.51824 0.53115 0.56338 0.56963 0.58049 0.58330 0.63948 0.65067 0.67737 0.69722 0.70128 0.73557 0.74735 0.78645 0.81728 0.83198 0.83265 0.87125 0.88116 0.90923 0.91116 0.97485 1.00608 1.02695 1.04084 1.04789 1.05142 1.09267 1.13048 1.14552 1.16738 1.20793 1.27858 1.31068 1.33298 1.39510 1.46268 1.75035 1.80798 22.26310 22.49085 22.51993 22.53931 22.60659 22.65404 22.71099 22.73404 22.79469 31.49893 41.53640 41.57054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.232785 -0.414219 -0.412130 0.241916 0.332654 -0.468374 -0.560065 0.221663 -0.399444 0.163329 -0.239154 -0.538051 0.243504 0.230167 0.301021 0.252988 0.251466 0.348897 0.246759 0.214934 0.214926 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 -0.232785 -0.065322 -0.111110 0.241916 0.332654 -0.224870 -0.329898 0.221663 -0.146456 0.163329 0.012312 0.138568 0.00000 7.15651984e-01 -1.00052705e+00 3.03267948e-04 1.69888725e+02 -2.66366441e+00 1.19379658e+02 4.87949629e-03 -1.47337929e-03 5.02105158e+01 -5.1533 -0.0008 -0.0006 -0.0004 7.7361 9.3754 82.8280 139.8384 149.3176 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 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