Gaussian 09 GINC-KIMIK2027 CBGUSER 000166080 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0556 0 1 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29411.inp" -scrdir="/scratch/" chk=000166080.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 000166080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 3 7 6 16 17 18 19 5 6 8 9 7 10 11 12 13 14 15 1.4544 1.4213 1.4583 1.0195 1.0194 1.0187 1.0188 1.5278 1.5277 1.0975 1.0974 1.5231 1.0972 1.0972 1.0952 1.0951 1.0972 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 16 1 1 18 5 5 5 6 6 8 4 4 4 7 7 10 2 2 2 4 4 12 1 1 1 5 5 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 16 17 17 18 19 19 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 107.4656 109.6195 109.6188 105.8994 100.529 100.534 106.5855 111.1861 109.4197 109.3651 109.7521 109.9309 107.0952 111.6524 110.2549 110.3229 109.3741 109.1812 105.8839 110.3259 109.0716 109.0582 110.4261 110.4127 107.4824 109.8216 109.4028 109.4722 109.7023 109.7195 108.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 3 16 16 16 17 17 17 1 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 7 7 7 6 6 6 6 6 6 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 18 19 5 14 15 4 12 13 4 12 13 19 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 15 -125.3666 125.3724 -179.9987 59.5439 -59.4767 57.9265 179.3833 -63.5049 -57.9111 63.5456 -179.3425 -104.4407 -178.2769 59.9241 -56.6762 -56.8804 -178.6794 64.7202 60.139 -61.6599 -178.2603 -179.6391 59.7118 -59.0156 59.159 -61.4901 179.7825 -58.3858 -179.0349 62.2378 -179.1696 -58.8938 60.4581 -56.8638 63.412 -177.2361 58.5719 178.8477 -61.8004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 2211 NPrTT= 10914 LenC2= 2101 LenP2D= 7589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.28D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00400 0.00457 0.00577 0.00920 0.01410 0.01819 0.03559 0.03649 0.03880 0.04862 0.04917 0.05361 0.05507 0.05668 0.06356 0.08293 0.08355 0.09927 0.11342 0.12140 0.12210 0.12451 0.13206 0.13530 0.16000 0.16013 0.16698 0.21437 0.21989 0.22534 0.22808 0.27118 0.29275 0.29860 0.30551 0.33006 0.33897 0.33966 0.33990 0.33996 0.34036 0.34223 0.34265 0.34770 0.40009 0.43368 0.44076 0.44427 0.44535 0.45991 RFO step: Lambda=-2.26243060D-06. 1 2 3 0.00220855 0.00000701 0.00000000 0.00001187 0.00000987 0.00000987 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.83798 2.79442 2.79288 1.93786 1.93786 1.95797 1.95801 2.92378 2.93502 2.09811 2.09810 2.89645 2.09283 2.09283 2.09281 2.09280 2.09547 2.09533 1.88640 1.98547 1.98553 1.94283 1.81322 1.81359 1.90134 1.96536 1.91742 1.91733 1.90110 1.90096 1.85848 1.95558 1.91846 1.91849 1.90134 1.90192 1.86575 2.01986 1.88536 1.88535 1.90631 1.90615 1.85366 1.85559 1.91194 1.91184 1.94698 1.94740 1.88979 -2.14917 2.14549 -3.13973 1.03732 -1.03314 1.12494 -3.01564 -1.01743 -1.12454 1.01806 3.01627 -1.92483 -3.13958 1.02691 -1.02211 -1.01730 -3.13400 1.10016 1.02157 -1.09513 3.13904 -3.14035 1.01134 -1.00900 1.01131 -1.12018 -3.14052 -1.00905 -3.14054 1.12231 -3.13838 -1.05497 1.06129 -1.01185 1.07156 -3.09536 1.01783 3.10124 -1.06569 -0.00007 -0.00037 -0.00043 0.00004 0.00004 0.00025 0.00025 0.00001 0.00037 0.00001 0.00001 0.00007 0.00014 0.00013 0.00002 0.00002 0.00009 0.00011 0.00027 0.00017 0.00017 -0.00008 0.00019 0.00006 -0.00008 0.00009 -0.00003 -0.00003 -0.00004 -0.00003 0.00004 -0.00012 0.00001 0.00002 0.00010 0.00008 -0.00008 0.00014 -0.00001 -0.00002 -0.00008 -0.00007 0.00004 0.00011 -0.00001 -0.00001 -0.00005 -0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00008 0.00011 -0.00009 -0.00011 -0.00008 -0.00013 0.00000 -0.00005 0.00004 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00021 0.00127 -0.00097 -0.00066 -0.00066 -0.00004 0.00001 -0.00004 0.00027 -0.00016 -0.00014 -0.00047 -0.00008 -0.00009 -0.00003 -0.00003 -0.00024 -0.00022 -0.00020 0.00183 0.00184 0.00142 -0.00002 -0.00011 -0.00016 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00007 0.00055 -0.00009 -0.00010 -0.00021 -0.00022 0.00004 0.00029 0.00060 0.00061 -0.00050 -0.00051 -0.00054 -0.00005 -0.00038 -0.00035 0.00015 0.00009 0.00049 -0.00050 -0.00027 -0.00005 0.00001 -0.00017 0.00263 0.00265 0.00262 -0.00268 -0.00266 -0.00269 0.00019 -0.00119 -0.00123 -0.00117 -0.00118 -0.00122 -0.00116 -0.00124 -0.00128 -0.00122 -0.00032 -0.00093 0.00028 -0.00035 -0.00096 0.00026 -0.00026 -0.00087 0.00035 -0.00062 -0.00103 -0.00021 -0.00051 -0.00092 -0.00011 -0.00070 -0.00111 -0.00030 -0.00039 -0.00126 -0.00150 0.00019 0.00019 0.00048 0.00045 -0.00009 0.00103 0.00009 0.00009 0.00048 0.00042 0.00041 0.00011 0.00011 0.00027 0.00034 0.00087 0.00170 0.00168 0.00141 0.00110 0.00097 -0.00022 -0.00005 -0.00007 -0.00001 -0.00020 -0.00012 0.00046 -0.00066 -0.00009 -0.00010 0.00112 0.00080 -0.00108 0.00025 -0.00006 -0.00009 -0.00029 -0.00021 0.00043 0.00047 -0.00004 -0.00003 -0.00007 -0.00020 -0.00012 0.00179 0.00124 -0.00055 -0.00072 -0.00053 0.00251 0.00226 0.00268 -0.00261 -0.00287 -0.00245 -0.00151 -0.00053 -0.00146 -0.00002 -0.00086 -0.00179 -0.00035 -0.00034 -0.00127 0.00016 -0.00044 -0.00031 -0.00055 -0.00018 -0.00005 -0.00029 -0.00056 -0.00043 -0.00067 -0.00114 -0.00094 -0.00129 -0.00091 -0.00071 -0.00106 -0.00114 -0.00094 -0.00129 -0.00018 0.00000 -0.00248 -0.00047 -0.00047 0.00044 0.00046 -0.00013 0.00130 -0.00006 -0.00005 0.00000 0.00034 0.00032 0.00008 0.00008 0.00003 0.00012 0.00066 0.00349 0.00348 0.00277 0.00108 0.00086 -0.00038 0.00000 -0.00006 0.00002 -0.00022 -0.00012 0.00040 -0.00011 -0.00018 -0.00019 0.00092 0.00058 -0.00105 0.00054 0.00054 0.00051 -0.00079 -0.00071 -0.00012 0.00042 -0.00043 -0.00037 0.00008 -0.00011 0.00038 0.00129 0.00096 -0.00060 -0.00071 -0.00070 0.00516 0.00492 0.00532 -0.00531 -0.00555 -0.00515 -0.00132 -0.00172 -0.00269 -0.00119 -0.00204 -0.00301 -0.00151 -0.00158 -0.00255 -0.00105 -0.00076 -0.00124 -0.00026 -0.00053 -0.00101 -0.00003 -0.00082 -0.00130 -0.00032 -0.00176 -0.00197 -0.00151 -0.00143 -0.00163 -0.00117 -0.00185 -0.00206 -0.00159 2.83779 2.79442 2.79040 1.93739 1.93739 1.95841 1.95846 2.92365 2.93631 2.09805 2.09805 2.89646 2.09317 2.09315 2.09289 2.09289 2.09550 2.09545 1.88706 1.98896 1.98901 1.94560 1.81430 1.81445 1.90096 1.96536 1.91736 1.91735 1.90088 1.90084 1.85887 1.95547 1.91828 1.91829 1.90225 1.90250 1.86470 2.02040 1.88590 1.88587 1.90552 1.90543 1.85355 1.85602 1.91152 1.91146 1.94706 1.94729 1.89017 -2.14788 2.14645 -3.14033 1.03661 -1.03384 1.13010 -3.01072 -1.01211 -1.12985 1.01251 3.01112 -1.92615 -3.14130 1.02422 -1.02330 -1.01934 -3.13701 1.09865 1.01999 -1.09768 3.13798 -3.14111 1.01010 -1.00926 1.01078 -1.12119 -3.14056 -1.00987 3.14135 1.12198 -3.14014 -1.05694 1.05978 -1.01328 1.06993 -3.09654 1.01598 3.09918 -1.06728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000109 0.008917 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.565574e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 3 7 6 16 17 18 19 5 6 8 9 7 10 11 12 13 14 15 1.5018 1.4787 1.4779 1.0255 1.0255 1.0361 1.0361 1.5472 1.5531 1.1103 1.1103 1.5327 1.1075 1.1075 1.1075 1.1075 1.1089 1.1088 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 A30 A31 3 6 6 16 1 1 18 5 5 5 6 6 8 4 4 4 7 7 10 2 2 2 4 4 12 1 1 1 5 5 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 16 17 17 18 19 19 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 108.0828 113.759 113.7628 111.3161 103.8896 103.9112 108.9389 112.6069 109.8602 109.8549 108.925 108.9171 106.4829 112.0465 109.9194 109.9212 108.9386 108.972 106.8995 115.7297 108.0231 108.0227 109.2235 109.2142 106.2071 106.3177 109.5464 109.5401 111.5535 111.5777 108.2773 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 3 3 3 16 16 16 17 17 17 1 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 11 11 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 7 7 7 6 6 6 6 6 6 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 18 19 5 14 15 4 12 13 4 12 13 19 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 -123.1384 122.9276 -179.893 59.4341 -59.1947 64.4546 -172.7836 -58.2947 -64.4315 58.3303 172.8193 -110.2846 -179.8845 58.8374 -58.5628 -58.287 -179.5651 63.0347 58.5318 -62.7463 179.8536 -179.9289 57.9457 -57.8114 57.9439 -64.1815 -179.9386 -57.814 180.0606 64.3035 -179.8161 -60.4454 60.8074 -57.9747 61.3959 -177.3512 58.3173 177.6879 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.177787 0.000000 1.454396 7.293708 0.000000 3.768270 2.451175 4.842651 0.000000 2.410002 3.805920 3.686588 1.527813 0.000000 4.930851 1.458337 6.164747 1.527670 2.520910 0.000000 1.421276 4.975110 2.318642 2.524167 1.523138 3.878650 0.000000 4.055827 2.696924 4.949519 1.097476 2.157232 2.161351 2.738575 0.000000 4.063409 2.693593 4.969798 1.097417 2.156489 2.163583 2.763538 1.765465 0.000000 2.637901 4.112702 3.983326 2.167646 1.097187 2.769353 2.152333 3.070111 2.505908 0.000000 2.648121 4.100549 3.988433 2.168491 1.097166 2.744749 2.149848 2.527916 3.070075 1.751149 0.000000 5.070756 2.090429 6.363078 2.168178 2.769391 1.095179 4.175378 2.512011 3.074354 3.120941 2.539194 0.000000 5.072256 2.090234 6.375990 2.167983 2.763647 1.095145 4.189430 3.072690 2.519279 2.559423 3.072554 1.766176 0.000000 2.063946 5.110187 2.545330 2.757439 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1.55941 -0.03475 -0.06667 0.02603 0.45384 -0.16903 0.09331 0.57492 -0.03404 -0.22934 0.01437 0.13388 -0.11491 -0.18589 -0.07976 -0.00036 0.08231 -0.01406 0.00732 -0.00764 0.00899 -0.11576 0.00199 0.01284 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13246 0.85924 0.95522 0.92052 0.89984 1.08807 1.39916 0.14805 0.37471 0.50515 1.15939 0.83101 0.84861 0.75047 1.11660 1.00139 0.94681 0.44871 0.26209 0.12126 1.15978 0.83050 0.89152 0.82904 0.81682 1.13445 0.98067 0.15065 0.48823 0.17431 1.17429 0.81420 0.72913 0.59030 0.87061 0.88305 0.91952 0.07979 0.16258 0.15795 1.17423 0.81423 0.72505 0.60044 0.86229 0.89176 0.93394 0.04942 0.13278 0.21249 1.17429 0.81427 0.73267 0.60294 0.81359 0.87694 0.95743 0.07572 0.09671 0.29814 1.17439 0.81413 0.75139 0.57168 0.77651 0.86180 0.96684 0.02499 0.09617 0.20491 0.51804 0.29079 0.51806 0.28932 0.51630 0.27364 0.51641 0.27498 0.52014 0.26241 0.52019 0.26257 0.52147 0.29332 0.52133 0.29318 0.51183 0.23955 0.51186 0.23937 0.51312 0.19538 0.51306 0.19542 1.8726 0.8241 -0.0393 2.0463 -48.5075 -46.1549 -40.7879 -6.8320 0.1325 -0.0607 -3.3574 -1.0048 4.3623 -6.8320 0.1325 -0.0607 133.3484 -3.8009 -0.0342 -14.0858 4.1684 -0.9857 3.1318 0.2398 -0.0096 -0.3167 -1771.1069 -135.9846 -73.1055 -130.6622 2.3244 -11.6097 0.2405 0.0891 -0.0719 -317.1110 -248.9371 -30.3072 -0.9557 -0.3138 -3.3886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.315092 0.000000 1.501793 7.527739 0.000000 3.812697 2.567009 4.964713 0.000000 2.410309 3.923944 3.747679 1.547199 0.000000 4.989082 1.477926 6.298143 1.553143 2.579449 0.000000 1.478745 5.120020 2.412609 2.554093 1.532737 3.942589 0.000000 4.134125 2.813997 5.113439 1.110273 2.189453 2.182549 2.792423 0.000000 4.133243 2.812915 5.114607 1.110269 2.189381 2.182442 2.794271 1.779019 0.000000 2.619144 4.209610 4.015950 2.188127 1.107479 2.820126 2.162784 3.105950 2.544838 0.000000 2.622538 4.208805 4.017274 2.188149 1.107477 2.817985 2.163216 2.546860 3.105922 1.779352 0.000000 5.096942 2.103230 6.465680 2.184356 2.803759 1.107468 4.228572 2.535477 3.095376 3.141091 2.587592 0.000000 5.094941 2.103221 6.465502 2.184232 2.802553 1.107463 4.228916 3.095363 2.536045 2.588640 3.135896 1.771330 0.000000 2.124500 5.301951 2.641232 2.831233 2.197193 4.276863 1.108873 3.165364 2.615751 2.532668 3.099956 4.804277 4.462265 0.000000 2.124368 5.304839 2.639077 2.834444 2.197443 4.277945 1.108803 2.617389 3.173027 3.099701 2.531302 4.460319 4.805440 1.797287 0.000000 6.612148 1.025471 7.745592 2.878702 4.293776 2.111178 5.354849 3.221687 2.712568 4.470775 4.795860 2.990101 2.437323 5.323593 5.605936 0.000000 6.613488 1.025471 7.745537 2.878587 4.294427 2.111222 5.354381 2.713571 3.219863 4.797268 4.472117 2.437599 2.990147 5.600685 5.326020 1.693433 0.000000 2.018901 8.084266 1.036112 5.551393 4.284231 6.825113 3.068456 5.853260 5.591956 4.300076 4.637282 7.055481 6.839999 3.070903 3.527866 8.232021 8.403914 0.000000 2.019197 8.083265 1.036132 5.550587 4.282470 6.823172 3.067267 5.591149 5.854102 4.633752 4.299301 6.837758 7.052304 3.529070 3.067220 8.403296 8.231856 1.686404 0.000000 14.0633230 0.7158788 0.6986770 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= 92 92 92 92 92 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 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= 2211 NPrTT= 10914 LenC2= 2092 LenP2D= 7543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.49D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -343.652631639399 -343.704464670892 -0.051833031493 -343.818050799540 -0.113586128648 -343.818152277190 -0.000101477650 -343.819888772786 -0.001736495596 -343.819894056898 -0.000005284112 -343.819897468573 -0.000003411675 -343.820047357020 -0.000149888447 -343.820047396401 -0.000000039381 -343.820047410478 -0.000000014077 -343.820047416612 -0.000000006134 -343.820047417593 -0.000000000981 -343.820047417606 -0.000000000013 -343.820047417609 -0.000000000003 -343.820047418 14 3.427122309523e+02 -1.429393167212e+03 4.297808967844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10940594. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36723515e-01 3.24221208e-01 -1.54633568e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010579160 -0.029587331 -0.000397502 -0.016252917 0.002485973 0.000026078 0.011363490 0.006301427 0.000182029 0.011998293 -0.011001656 0.000423915 0.009250615 -0.002611956 0.000162622 0.003056399 0.004926296 -0.000403489 -0.021472650 0.009443839 -0.000189963 -0.001477088 0.005084502 0.006035779 -0.001710867 0.004794793 -0.006147565 -0.000093712 -0.003382946 -0.006376011 -0.000425750 -0.003551459 0.006372985 0.000121790 -0.004677742 0.005152341 0.000027805 -0.004985893 -0.004943534 -0.000387017 0.007788040 -0.005622506 -0.000393419 0.007474272 0.005778414 -0.004758452 0.003070895 -0.011087324 -0.004642604 0.003650605 0.011011898 0.013209747 0.002619470 -0.014494850 0.013165498 0.002158869 0.014516685 0.029587331 0.008348703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -343.830235470309 -343.830418049663 -0.000182579354 -343.830401452808 0.000016596855 -343.830430116933 -0.000028664126 -343.830430950403 -0.000000833470 -343.830531307636 -0.000100357233 -343.830531348026 -0.000000040390 -343.830531349451 -0.000000001425 -343.830531355058 -0.000000005607 -343.830531355273 -0.000000000215 -343.830531355294 -0.000000000020 -343.830531355294 0.000000000000 -343.830531355 12 3.421363286384e+02 -1.415855148255e+03 4.234965597702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10938819. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.777941 -14.022298 -13.966788 -9.930344 -9.914664 -9.890418 -9.890336 -0.943009 -0.792588 -0.750393 -0.695803 -0.616924 -0.544384 -0.519091 -0.451117 -0.446340 -0.428300 -0.411337 -0.391672 -0.360869 -0.360657 -0.329958 -0.307082 -0.306619 -0.292042 -0.280944 -0.205315 -0.196620 -0.169379 0.016121 0.063360 0.065891 0.089982 0.109601 0.121253 0.130140 0.134862 0.139223 0.165578 0.167680 0.186604 0.193196 0.198216 0.205858 0.224708 0.244031 0.255992 0.275094 0.297409 0.300863 0.327247 0.331398 0.344497 0.392723 0.408243 0.423497 0.429762 0.462331 0.465642 0.488558 0.524135 0.569899 0.583265 0.650244 0.688185 0.691388 0.776660 0.792402 0.858691 0.889644 0.926902 0.942281 0.953963 0.961328 0.987290 1.000490 1.032818 1.037135 1.126171 1.135324 1.154098 1.156281 1.216491 1.294380 1.328181 1.470479 1.695306 22.481480 22.574815 22.633685 22.666015 31.398906 31.472594 41.497767 29.119420 22.050585 22.050074 15.959131 15.960135 15.958562 15.957019 2.431481 1.759777 1.920040 1.616089 1.677635 1.586173 1.249505 1.189823 1.183245 1.716337 1.020453 1.420694 1.245810 1.308206 1.623176 1.509101 1.174140 1.423100 1.051935 2.257422 1.955664 1.693432 2.828412 1.207046 1.139892 1.271841 1.359130 1.353042 1.181497 1.247390 1.232944 1.448461 1.269666 1.426214 1.167153 1.173052 1.266195 1.564929 1.719809 1.602533 1.584943 1.038570 1.041580 1.731830 1.547261 1.321214 1.953518 1.192147 1.936864 2.327024 2.300583 2.323067 2.444525 2.273333 1.965124 1.669244 2.114856 2.419629 1.901397 2.666706 2.393508 3.058554 3.028168 2.739516 3.179833 3.141591 2.623389 3.098934 3.115265 2.485850 3.119204 2.587662 2.517925 2.751831 2.588403 2.905401 3.187276 3.332406 3.011459 4.918475 57.412543 57.403842 57.391325 57.373705 80.073715 80.073464 105.846145 3.421363286384D+02 PT252.600S 2017-09-10T15:43:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C H H H H H H H H H H H H -0.282427 -0.486349 -0.455966 -0.381429 -0.396620 -0.442695 -0.242805 0.191174 0.192626 0.210061 0.208617 0.217449 0.217238 0.185213 0.185494 0.248622 0.248775 0.291507 0.291515 0.00000 -9.89042 -9.89034 -0.94301 -0.79259 -0.75039 -0.69580 -0.61692 -0.54438 -0.51909 -0.45112 -0.44634 -0.42830 -0.41134 -0.39167 -0.36087 -0.36066 -0.32996 -0.30708 -0.30662 -0.29204 -0.28094 -0.20532 -0.19662 -0.16938 0.01612 0.06336 0.06589 0.08998 0.10960 0.12125 0.13014 0.13486 0.13922 0.16558 0.16768 0.18660 0.19320 0.19822 0.20586 0.22471 0.24403 0.25599 0.27509 0.29741 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13260 0.85914 0.96373 0.93570 0.86826 1.07081 1.39434 0.16947 0.38261 0.51058 1.15932 0.83119 0.83624 0.74183 1.06576 1.06325 0.94412 0.40904 0.35701 0.13642 1.15980 0.83059 0.88502 0.83119 0.79442 1.14997 0.96581 0.15754 0.52120 0.18003 1.17434 0.81423 0.72728 0.60531 0.85604 0.87714 0.91273 0.06709 0.15851 0.16525 1.17427 0.81426 0.72483 0.61266 0.85259 0.88532 0.93058 0.04824 0.13024 0.20674 1.17436 0.81431 0.73081 0.61321 0.79820 0.86815 0.94930 0.06859 0.11462 0.27315 1.17448 0.81414 0.75118 0.59657 0.76341 0.84231 0.95897 0.02840 0.09306 0.21211 0.51286 0.30163 0.51286 0.30156 0.51158 0.28201 0.51161 0.28208 0.51537 0.27661 0.51537 0.27664 0.51529 0.29420 0.51530 0.29405 0.50379 0.23548 0.50379 0.23548 0.50326 0.20595 0.50326 0.20601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C H H H H H H H H H H H H -0.287246 -0.544192 -0.475579 -0.357921 -0.379724 -0.404694 -0.234622 0.185508 0.185584 0.206408 0.206310 0.208022 0.207990 0.190514 0.190658 0.260726 0.260733 0.290789 0.290734 0.00000 4.95250757e-01 4.04261368e-01 -2.06541256e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2588 1.0275 -0.0052 1.6249 -44.4619 -46.4873 -40.5956 -7.6443 0.0638 0.0227 -0.6136 -2.6390 3.2527 -7.6443 0.0638 0.0227 112.2459 -3.0766 -0.0157 -12.1507 9.5266 -0.0981 1.9440 0.5227 0.0194 0.0380 -1725.7663 -134.2770 -73.9873 -168.5983 0.7851 -0.0108 0.2779 -0.1692 0.0731 -335.7172 -254.3140 -30.0612 0.2872 -0.1776 -2.2388 0 -343.8305314 7.263E-9 2.204E-4 -0.45623,-1.9620554,2.4182855,-5.6833439,0.0474161,0.016852 C01 [X(C4H12N2O1)] 0.4952508 0.4042614 -0.0020654 @ -0.000237036 0.000539846 0.000033303 0.000741531 -0.000076490 -0.000000302 -0.000401305 -0.000161512 -0.000022551 0.000368880 0.000153793 -0.000000852 0.000090317 0.000314678 -0.000011402 -0.000891214 0.000048849 -0.000003814 0.000331330 -0.000419507 -0.000027966 -0.000008281 -0.000038988 0.000037869 0.000001675 -0.000028959 -0.000029017 -0.000078013 -0.000174594 -0.000040164 -0.000047938 -0.000169326 0.000042307 0.000054489 0.000002102 0.000028410 0.000044127 0.000003874 -0.000032686 -0.000026802 0.000049754 -0.000072312 -0.000052193 0.000062640 0.000094325 -0.000164826 -0.000038149 -0.000047072 -0.000164910 -0.000041979 0.000050785 0.000226080 -0.000003117 -0.000174610 0.000214089 -0.000022914 0.000175753 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000166080 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29796.inp" -scrdir="/scratch/" chk=000166080-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 000166080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 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 (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| 0.000861 0.000218 0.012472 0.003982 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.056802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.3917416476 94 216 94 29 29 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 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.315093 0.000000 1.501792 7.527739 0.000000 3.812696 2.567009 4.964713 0.000000 2.410310 3.923944 3.747680 1.547199 0.000000 4.989082 1.477926 6.298143 1.553143 2.579449 0.000000 1.478745 5.120020 2.412609 2.554093 1.532737 3.942589 0.000000 4.134125 2.813997 5.113439 1.110273 2.189453 2.182548 2.792423 0.000000 4.133242 2.812916 5.114607 1.110269 2.189381 2.182442 2.794271 1.779019 0.000000 2.619145 4.209610 4.015951 2.188127 1.107479 2.820126 2.162784 3.105950 2.544838 0.000000 2.622539 4.208804 4.017274 2.188149 1.107477 2.817985 2.163216 2.546860 3.105921 1.779352 0.000000 5.096941 2.103230 6.465680 2.184356 2.803758 1.107468 4.228571 2.535477 3.095375 3.141091 2.587592 0.000000 5.094942 2.103221 6.465502 2.184232 2.802553 1.107463 4.228917 3.095363 2.536046 2.588640 3.135896 1.771329 0.000000 2.124499 5.301951 2.641232 2.831233 2.197193 4.276863 1.108872 3.165364 2.615751 2.532668 3.099956 4.804276 4.462265 0.000000 2.124368 5.304839 2.639078 2.834444 2.197443 4.277945 1.108804 2.617389 3.173027 3.099702 2.531302 4.460319 4.805441 1.797286 0.000000 6.612148 1.025471 7.745592 2.878702 4.293775 2.111178 5.354848 3.221687 2.712568 4.470775 4.795860 2.990101 2.437323 5.323593 5.605936 0.000000 6.613488 1.025471 7.745537 2.878588 4.294426 2.111221 5.354382 2.713571 3.219863 4.797268 4.472117 2.437599 2.990147 5.600685 5.326020 1.693433 0.000000 2.018901 8.084266 1.036112 5.551393 4.284231 6.825114 3.068456 5.853260 5.591957 4.300077 4.637283 7.055481 6.839999 3.070903 3.527866 8.232021 8.403914 0.000000 2.019197 8.083265 1.036131 5.550586 4.282470 6.823172 3.067267 5.591149 5.854101 4.633752 4.299301 6.837758 7.052304 3.529069 3.067220 8.403296 8.231855 1.686403 0.000000 C4H12N2O 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 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/rA:19ONNCCCCHHHHHHHHHHHH/rB:;s1;;s4;s2s4;s1s5;s4;s4;s5;s5;s6;s6;s7;s7;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 14.0633293 0.7158788 0.6986770 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= 2211 NPrTT= 10914 LenC2= 2092 LenP2D= 7543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.49D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -343.674611046114 -343.721849459929 -0.047238413815 -343.828719174968 -0.106869715039 -343.828652382738 0.000066792229 -343.830403111779 -0.001750729041 -343.830409434375 -0.000006322596 -343.830414189572 -0.000004755197 -343.830533877064 -0.000119687492 -343.830533916459 -0.000000039395 -343.830533929520 -0.000000013061 -343.830533935441 -0.000000005921 -343.830533936248 -0.000000000807 -343.830533936264 -0.000000000015 -343.830533936271 -0.000000000007 -343.830533936 14 3.421363203645e+02 -1.415855159878e+03 4.234965639297e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10938979. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10934180. 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= 4465 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= 3.14D-15 1.67D-09 XBig12= 7.23D+01 2.91D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.14D-15 1.67D-09 XBig12= 6.03D+00 4.98D-01. 57 vectors produced by pass 2 Test12= 3.14D-15 1.67D-09 XBig12= 1.69D-02 2.22D-02. 56 vectors produced by pass 3 Test12= 3.14D-15 1.67D-09 XBig12= 3.66D-06 2.69D-04. 19 vectors produced by pass 4 Test12= 3.14D-15 1.67D-09 XBig12= 2.15D-10 4.30D-06. 2 vectors produced by pass 5 Test12= 3.14D-15 1.67D-09 XBig12= 5.68D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 248 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.510 -0.689 52.905 -0.012 0.002 54.709 112.285 -0.186 84.756 -0.024 -0.019 89.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT298S 2017-09-10T15:45:10.000+02:00 -18.77794 -14.02230 -13.96679 -9.93034 -9.91467 -9.89042 -9.89034 -0.94301 -0.79259 -0.75039 -0.69580 -0.61692 -0.54438 -0.51909 -0.45112 -0.44634 -0.42830 -0.41134 -0.39167 -0.36087 -0.36066 -0.32996 -0.30708 -0.30662 -0.29204 -0.28094 -0.20532 -0.19662 -0.16938 0.01612 0.06336 0.06589 0.08998 0.10960 0.12125 0.13014 0.13486 0.13922 0.16558 0.16768 0.18660 0.19320 0.19821 0.20586 0.22471 0.24403 0.25599 0.27509 0.29741 0.30086 0.32725 0.33140 0.34450 0.39272 0.40824 0.42350 0.42976 0.46233 0.46564 0.48856 0.52414 0.56990 0.58326 0.65024 0.68818 0.69139 0.77666 0.79240 0.85869 0.88964 0.92690 0.94228 0.95396 0.96133 0.98729 1.00049 1.03282 1.03713 1.12617 1.13532 1.15410 1.15628 1.21649 1.29438 1.32818 1.47048 1.69530 22.48148 22.57481 22.63368 22.66602 31.39891 31.47260 41.49777 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 N N C C C C H H H H H H H H H H H H -0.287249 -0.544193 -0.475580 -0.357918 -0.379724 -0.404704 -0.234611 0.185508 0.185584 0.206407 0.206309 0.208026 0.207994 0.190511 0.190656 0.260726 0.260733 0.290790 0.290735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.287249 -0.022734 0.105944 0.013174 0.032992 0.011316 0.146556 0.00000 -4.87206308e-01 -4.13928624e-01 1.24134054e-04 8.85098495e+01 -6.88606610e-01 5.29054524e+01 -1.19871719e-02 1.85447781e-03 5.47087935e+01 -2.4977 0.0009 0.0009 0.0009 10.6760 33.5653 57.3772 76.6598 99.1938 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 56.8072 76.1218 99.1936 114.4550 139.1786 183.2088 253.7091 264.2531 296.3824 424.9866 494.9363 615.9127 740.1228 787.0204 797.2931 892.8168 911.0586 1006.9402 1012.3697 1044.9254 1075.2816 1097.8218 1131.2925 1145.6429 1206.7597 1222.4000 1248.8001 1268.1594 1286.9114 1322.1858 1335.2091 1355.1508 1367.0782 1459.5864 1470.0996 1480.2156 1493.1225 1602.1852 1643.8258 2957.2067 2965.1989 2983.7302 2991.0555 3002.5994 3016.0798 3043.2697 3061.1227 3315.2808 3447.5053 3454.8013 3572.9653 3.5747 2.1090 3.9843 2.2787 1.8360 1.2862 3.4903 1.0743 5.3282 2.8735 3.1358 1.5551 1.0736 1.1229 5.0658 1.1822 3.7089 4.3643 1.1043 3.9949 2.6301 3.3254 2.0134 1.2477 1.1465 1.4418 1.2799 1.1823 1.1194 1.3099 1.1706 1.3519 1.4538 1.0752 1.0810 1.0906 1.0869 1.0695 1.0882 1.0584 1.0566 1.0601 1.0586 1.0998 1.1061 1.1059 1.1058 1.0412 1.0445 1.0990 1.0972 0.0068 0.0072 0.0231 0.0176 0.0210 0.0254 0.1324 0.0442 0.2758 0.3058 0.4526 0.3476 0.3465 0.4098 1.8973 0.5552 1.8138 2.6072 0.6668 2.5700 1.7917 2.3613 1.5182 0.9649 0.9837 1.2694 1.1760 1.1203 1.0922 1.3491 1.2295 1.4628 1.6008 1.3495 1.3765 1.4079 1.4277 1.6175 1.7325 5.4535 5.4736 5.5606 5.5800 5.8420 5.9285 6.0348 6.1049 6.7423 7.3142 7.7285 8.2526 0.1350 3.7301 0.9328 1.3785 5.7791 69.6961 6.8946 61.0240 3.5117 28.8415 1.7288 328.8612 7.4900 0.0492 18.3039 0.0095 55.1777 24.8070 0.1455 8.1425 5.9947 22.8528 44.5852 0.8002 0.6824 0.0008 8.0988 1.3855 0.0067 0.2462 0.2895 6.5218 20.2145 0.8276 0.2446 6.7859 11.3942 12.1019 32.3169 6.2776 55.5699 19.4440 90.7316 7.4493 19.3195 5.7013 141.5938 5.8871 1.5268 0.1020 0.0762 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.26 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.19 -0.08 -0.09 -0.24 0.09 0.09 -0.23 0.01 0.01 -0.18 -0.01 -0.01 -0.18 -0.13 -0.06 0.10 0.13 0.06 0.10 -0.06 0.07 -0.24 0.06 -0.07 -0.24 0.13 0.06 0.18 -0.13 -0.06 0.18 -0.15 -0.06 0.33 0.16 0.06 0.33 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.07 0.03 0.12 0.10 -0.03 -0.12 0.10 0.03 0.00 -0.04 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