Gaussian 09 GINC-KIMIK2023 CBGUSER 000168356 EM64L-G09RevD.01 8-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 122.0584 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16049.inp" -scrdir="/scratch/" chk=000168356.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 000168356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 18 8 9 8 16 17 6 7 10 11 8 12 13 9 14 15 1.3563 0.981 1.2274 1.224 1.3786 1.0151 1.0145 1.5286 1.5252 1.0977 1.0979 1.5166 1.0965 1.0964 1.5082 1.0956 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 16 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 2 2 4 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 18 16 17 17 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 3 7 7 111.9148 122.317 120.9537 116.7293 112.5169 109.6312 109.3189 109.7168 109.4218 106.026 112.3206 109.9466 109.9366 108.0857 108.4667 107.9645 112.4499 109.8112 109.6151 107.8158 108.1787 108.8867 123.7287 123.9586 112.3126 123.4038 112.6317 123.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 17 17 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 12 12 13 13 5 5 14 14 15 15 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 2 6 2 6 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 4 2 4 2 4 1 3 1 3 1 3 -0.0699 -179.9058 179.9479 0.0807 -0.0819 -179.9491 176.8429 56.4456 -62.2832 -60.7709 178.8318 60.103 55.0555 -65.3418 175.9294 -177.2812 -57.2335 62.3467 60.3809 -179.5714 -59.9912 -55.5522 64.4955 -175.9243 0.1285 179.9953 121.5961 -58.537 -121.5877 58.2792 -177.7787 2.3864 61.025 -118.8098 -56.5812 123.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 2628 NPrTT= 13419 LenC2= 2454 LenP2D= 8833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.69D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00426 0.00546 0.00652 0.01865 0.01975 0.02077 0.02266 0.03623 0.03684 0.04099 0.04521 0.04882 0.05170 0.05372 0.08151 0.09299 0.09407 0.12056 0.12837 0.13244 0.13646 0.15730 0.16010 0.21537 0.21910 0.22218 0.22610 0.25012 0.25148 0.26841 0.29559 0.29920 0.31151 0.31565 0.33837 0.33975 0.34088 0.34125 0.34207 0.34490 0.42265 0.45251 0.45344 0.50351 0.51291 0.79335 0.89862 RFO step: Lambda=-2.06641973D-06. 1 2 3 0.00214987 0.00000813 0.00000000 0.00000572 0.00000373 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65925 1.88195 2.38953 2.36034 2.62464 1.92453 1.92707 2.90970 2.90916 2.08570 2.08521 2.90743 2.09700 2.09689 2.86572 2.09501 2.09385 1.90189 2.13525 2.06633 2.08161 1.93826 1.91632 1.91701 1.92439 1.92443 1.84108 1.96112 1.92452 1.92514 1.89566 1.89706 1.85705 1.97523 1.94283 1.94615 1.87411 1.87723 1.84141 2.12183 2.15811 2.00323 2.12482 1.93275 2.22559 0.00011 -3.13452 3.13789 0.00161 -0.00374 -3.14002 3.14102 1.02355 -1.02248 -1.00933 -3.12679 1.11037 1.00766 -1.10981 3.12735 -3.13341 -1.02069 1.03056 1.02164 3.13435 -1.09759 -1.00436 1.10835 -3.12358 -0.00567 3.13048 2.12823 -1.01881 -2.14133 0.99482 -3.10956 0.03950 1.02251 -2.11162 -0.95198 2.19707 0.00019 -0.00003 -0.00011 -0.00022 0.00013 0.00006 0.00004 0.00008 0.00010 0.00005 0.00008 0.00005 0.00008 0.00003 0.00009 -0.00001 0.00004 0.00001 0.00004 0.00005 -0.00009 -0.00009 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00007 -0.00004 -0.00001 -0.00006 0.00003 -0.00003 0.00000 0.00007 0.00000 0.00005 0.00006 -0.00011 0.00011 -0.00019 0.00008 0.00009 -0.00011 0.00014 -0.00008 0.00010 -0.00012 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00010 0.00013 -0.00011 0.00012 -0.00010 0.00012 0.00010 -0.00011 0.00011 -0.00010 0.00008 -0.00013 -0.00053 0.00041 0.00061 0.00113 0.00038 0.00012 0.00011 0.00019 0.00036 0.00024 0.00007 0.00091 0.00038 0.00033 0.00066 0.00034 0.00030 0.00014 -0.00046 -0.00022 0.00067 -0.00057 0.00011 0.00045 -0.00019 0.00025 -0.00001 -0.00032 0.00045 0.00036 0.00009 -0.00041 -0.00017 -0.00011 0.00055 0.00068 -0.00020 -0.00011 -0.00092 -0.00014 0.00009 0.00002 -0.00009 -0.00003 0.00006 0.00142 -0.00105 0.00256 -0.00166 0.00204 -0.00218 -0.00078 -0.00099 -0.00126 -0.00132 -0.00153 -0.00181 -0.00102 -0.00123 -0.00150 0.00041 0.00048 0.00012 0.00079 0.00086 0.00050 0.00077 0.00084 0.00048 -0.00245 0.00187 -0.00203 0.00229 -0.00241 0.00191 0.00218 -0.00048 0.00169 -0.00097 0.00290 0.00024 0.00043 -0.00074 -0.00109 -0.00166 -0.00016 0.00002 -0.00008 -0.00003 -0.00024 -0.00016 0.00017 -0.00106 -0.00030 -0.00034 -0.00051 -0.00047 -0.00032 0.00008 0.00083 0.00082 -0.00165 0.00029 0.00000 -0.00033 0.00036 -0.00013 -0.00023 0.00015 -0.00059 -0.00034 0.00031 0.00025 0.00024 -0.00043 -0.00089 -0.00109 0.00043 0.00058 0.00162 0.00070 0.00019 -0.00086 0.00095 -0.00078 -0.00014 0.00163 -0.00270 0.00277 -0.00236 0.00251 -0.00261 0.00114 0.00105 0.00132 0.00179 0.00170 0.00197 0.00133 0.00125 0.00152 0.00011 -0.00029 0.00047 -0.00034 -0.00074 0.00002 -0.00020 -0.00060 0.00016 -0.00115 0.00410 -0.00157 0.00368 -0.00099 0.00426 0.00018 -0.00446 0.00128 -0.00336 -0.00107 -0.00571 -0.00010 -0.00033 -0.00048 -0.00053 0.00022 0.00013 0.00003 0.00016 0.00012 0.00008 0.00024 -0.00014 0.00008 -0.00001 0.00015 -0.00013 -0.00002 0.00021 0.00038 0.00061 -0.00098 -0.00028 0.00011 0.00012 0.00017 0.00012 -0.00024 -0.00017 -0.00014 0.00002 0.00040 -0.00016 0.00007 -0.00054 -0.00034 -0.00040 0.00023 0.00048 0.00070 0.00056 0.00028 -0.00084 0.00087 -0.00079 -0.00006 0.00305 -0.00375 0.00533 -0.00402 0.00456 -0.00479 0.00036 0.00006 0.00006 0.00047 0.00017 0.00017 0.00032 0.00002 0.00001 0.00052 0.00019 0.00059 0.00045 0.00012 0.00052 0.00057 0.00024 0.00064 -0.00359 0.00597 -0.00360 0.00596 -0.00340 0.00617 0.00235 -0.00494 0.00297 -0.00433 0.00182 -0.00547 2.65916 1.88162 2.38905 2.35981 2.62486 1.92467 1.92710 2.90986 2.90928 2.08577 2.08545 2.90729 2.09707 2.09688 2.86587 2.09487 2.09383 1.90210 2.13563 2.06693 2.08062 1.93798 1.91643 1.91713 1.92457 1.92455 1.84084 1.96095 1.92438 1.92516 1.89606 1.89690 1.85712 1.97469 1.94250 1.94574 1.87434 1.87771 1.84211 2.12239 2.15840 2.00239 2.12569 1.93196 2.22553 0.00317 -3.13827 -3.13997 -0.00241 0.00081 3.13838 3.14138 1.02361 -1.02242 -1.00885 -3.12662 1.11054 1.00797 -1.10979 3.12736 -3.13288 -1.02050 1.03115 1.02209 3.13447 -1.09707 -1.00380 1.10858 -3.12295 -0.00926 3.13645 2.12463 -1.01284 -2.14473 1.00099 -3.10721 0.03455 1.02548 -2.11595 -0.95016 2.19160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000079 0.009221 0.002152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.765461e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 18 8 9 8 16 17 6 7 10 11 8 12 13 9 14 15 1.4072 0.9959 1.2645 1.249 1.3889 1.0184 1.0198 1.5397 1.5395 1.1037 1.1034 1.5385 1.1097 1.1096 1.5165 1.1086 1.108 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 8 8 16 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 2 2 4 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 18 16 17 17 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 3 7 7 108.97 122.3408 118.3918 119.2674 111.0542 109.797 109.8364 110.2596 110.2617 105.4861 112.3641 110.2669 110.3023 108.6135 108.6936 106.4011 113.1723 111.3161 111.5061 107.3788 107.5573 105.5051 121.5717 123.6508 114.7768 121.7431 110.7384 127.5171 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 18 18 16 16 17 17 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 12 12 13 13 5 5 14 14 15 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 7 2 6 2 6 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 4 2 4 2 4 1 3 1 3 1 0.0064 -179.5949 -180.2124 0.0923 -0.2145 180.0903 179.9669 58.645 -58.5836 -57.8301 -179.1521 63.6193 57.7345 -63.5874 179.184 -179.5309 -58.4814 59.0467 58.5354 179.5849 -62.887 -57.5458 63.5037 -178.9682 -0.3248 179.3633 121.9387 -58.3732 -122.6891 56.999 -178.1646 2.2629 58.5857 -120.9868 -54.5446 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.489315 0.000000 2.272843 5.050490 0.000000 7.326193 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0.000000 2.406504 4.377084 2.483311 5.004570 1.539461 2.538479 0.000000 6.293588 1.264485 5.359458 1.388901 2.557476 1.538547 3.917853 0.000000 1.407217 5.279344 1.249038 6.324198 2.550866 3.904803 1.516473 5.107538 0.000000 4.090657 2.770430 2.874540 4.088463 1.103702 2.177182 2.182846 2.788234 2.801958 0.000000 4.103717 2.765792 2.837280 4.094515 1.103446 2.177495 2.182679 2.787998 2.794325 1.756733 0.000000 5.078998 3.179772 4.860296 2.725804 2.187677 1.109684 2.779885 2.165273 4.197063 3.099103 2.546207 0.000000 5.068102 3.184525 4.882444 2.717173 2.188085 1.109625 2.779917 2.166274 4.202128 2.546460 3.099502 1.777084 0.000000 2.627384 4.838872 3.159632 5.167675 2.199958 2.794267 1.108631 4.232488 2.129100 3.111498 2.566714 2.575436 3.124236 0.000000 2.598637 4.845175 3.184909 5.170791 2.201887 2.801396 1.108019 4.238781 2.130996 2.565297 3.112364 3.133409 2.583595 1.764518 0.000000 7.466727 3.239266 7.057306 1.018420 4.143761 2.633708 5.091214 2.116505 6.521963 4.549440 4.558309 2.634718 2.619567 5.120924 5.122343 0.000000 8.321325 2.542235 7.426971 1.019761 4.629034 3.406722 5.921821 2.077474 7.174563 4.788116 4.793894 3.687964 3.680941 6.119992 6.122832 1.758566 0.000000 0.995885 7.242288 2.391120 8.244805 4.512970 5.792979 3.273093 7.064067 1.970578 4.697270 4.702830 5.969564 5.964938 3.536396 3.519845 8.363856 9.121516 0.000000 4.9054139 0.5660491 0.5123740 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= 107 107 107 107 107 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 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= 2628 NPrTT= 13419 LenC2= 2448 LenP2D= 8785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.83D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.508566178556 -475.378559228228 0.130006950328 -475.697278947625 -0.318719719397 -475.734126437076 -0.036847489450 -475.790178878787 -0.056052441711 -475.802375188171 -0.012196309384 -475.803160453423 -0.000785265252 -475.803257037195 -0.000096583771 -475.803261806080 -0.000004768886 -475.803332010831 -0.000070204750 -475.803331714714 0.000000296117 -475.803332113126 -0.000000398412 -475.803332117322 -0.000000004196 -475.803332123276 -0.000000005954 -475.803332123534 -0.000000000258 -475.803332123560 -0.000000000026 -475.803332123568 -0.000000000009 -475.803332124 17 4.741822304095e+02 -1.986734638738e+03 6.010440011324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18323716. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84211540e-01 -2.07886142e+00 2.29064488e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016961723 -0.027817503 -0.000346122 -0.003726172 0.050288543 -0.000410040 0.006382232 0.043657375 0.000728977 -0.013585208 -0.006187417 0.000526876 -0.001119911 0.005875070 0.001612527 0.010512227 0.000605983 -0.000359933 -0.002605176 -0.001066480 -0.001365305 0.001648252 -0.039004735 -0.000409027 -0.026451654 -0.014104416 -0.000752372 -0.000448765 0.003682887 -0.002377070 -0.000553203 0.003867884 0.001626461 0.000541032 -0.006636536 0.005245902 -0.000230588 -0.006849601 -0.004890445 0.001708242 -0.008225963 0.003732660 0.002494295 -0.008651380 -0.002846397 0.002481755 -0.003048473 -0.000025459 -0.002809394 0.005642376 0.000015976 0.008800312 0.007972386 0.000292791 0.050288543 0.012843510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.810212403067 -475.810430680908 -0.000218277841 -475.810387205313 0.000043475595 -475.810437393464 -0.000050188151 -475.810439280947 -0.000001887483 -475.810523040108 -0.000083759161 -475.810523036424 0.000000003685 -475.810523076224 -0.000000039800 -475.810523099466 -0.000000023243 -475.810523103221 -0.000000003755 -475.810523103432 -0.000000000211 -475.810523103426 0.000000000006 -475.810523103435 -0.000000000009 -475.810523103 13 4.736374053932e+02 -1.972693475741e+03 5.943716008056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18322408. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.810857 -18.769033 -18.734254 -14.024655 -10.039807 -10.007935 -9.922224 -9.917126 -9.901081 -1.016986 -0.946741 -0.937326 -0.829200 -0.739749 -0.679501 -0.596650 -0.540522 -0.519536 -0.492717 -0.447516 -0.444213 -0.426130 -0.409103 -0.407398 -0.360371 -0.353548 -0.344254 -0.326540 -0.326316 -0.315779 -0.296970 -0.277150 -0.234785 -0.231766 -0.203690 -0.052473 -0.024482 0.037325 0.047572 0.073769 0.097804 0.117130 0.129753 0.132518 0.147967 0.150649 0.171148 0.185495 0.195291 0.222263 0.226611 0.234741 0.243404 0.254966 0.271636 0.283381 0.303714 0.328969 0.329903 0.377096 0.384964 0.390724 0.398799 0.405345 0.451168 0.453925 0.476414 0.494094 0.503320 0.510171 0.553296 0.601668 0.631658 0.640600 0.658293 0.731284 0.776729 0.783408 0.805387 0.810683 0.852533 0.873789 0.881963 0.896608 0.911051 0.955184 0.961627 1.021709 1.046977 1.074764 1.093848 1.101300 1.132515 1.307753 1.319648 1.451926 1.561086 1.664246 1.678295 22.364437 22.443817 22.544723 22.634139 22.662336 31.445746 41.451295 41.520722 41.543921 29.116233 29.117175 29.117712 22.046067 15.957902 15.959155 15.955951 15.956429 15.957939 2.510961 2.495845 2.859004 2.131147 1.421206 1.546140 1.657773 1.813790 1.562741 1.318552 1.629762 0.958968 1.717224 1.231343 2.097780 1.506644 2.074573 1.987642 1.648804 1.667574 1.479617 1.146510 2.389887 2.439156 1.992200 2.349295 2.263255 2.117224 1.560547 1.296500 1.159786 1.296718 1.185852 1.282615 1.434626 1.337640 2.230358 1.826592 1.393820 1.560418 1.242232 1.633226 1.664964 1.604213 1.538952 1.107735 1.141272 1.729325 1.370324 1.438249 2.011227 2.514718 1.368051 2.215919 1.015500 2.390412 2.375040 2.596222 3.439098 1.995809 3.422395 2.104836 2.564482 2.317284 2.694750 2.198119 2.285245 2.896699 2.646972 2.948130 2.595933 2.742411 2.895444 2.980748 2.792571 3.130248 3.020622 2.997113 2.820078 2.477075 2.554298 2.700331 2.577839 2.726754 2.946148 3.287377 2.874136 4.803812 5.105772 5.160875 57.406443 57.404778 57.406637 57.392793 57.373595 80.073936 105.854735 105.843151 105.846515 4.736374053932D+02 PT352.200S Fri Sep 8 19:21:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.396356 -0.220012 -0.212897 -0.621675 -0.359323 -0.540613 -0.486329 0.222052 0.159761 0.238789 0.244314 0.231408 0.233832 0.241083 0.241918 0.314785 0.329685 0.379578 0.00000 -10.00793 -9.92222 -9.91713 -9.90108 -1.01699 -0.94674 -0.93733 -0.82920 -0.73975 -0.67950 -0.59665 -0.54052 -0.51954 -0.49272 -0.44752 -0.44421 -0.42613 -0.40910 -0.40740 -0.36037 -0.35355 -0.34425 -0.32654 -0.32632 -0.31578 -0.29697 -0.27715 -0.23479 -0.23177 -0.20369 -0.05247 -0.02448 0.03733 0.04757 0.07377 0.09780 0.11713 0.12975 0.13252 0.14797 0.15065 0.17115 0.18550 0.19529 0.22226 0.22661 0.23474 0.24340 0.25497 0.27164 0.28338 0.30371 0.32897 0.32990 0.37710 0.38496 0.39072 0.39880 0.40534 0.45117 0.45392 0.47641 0.49409 0.50332 0.51017 0.55330 0.60167 0.63166 0.64060 0.65829 0.73128 0.77673 0.78341 0.80539 0.81068 0.85253 0.87379 0.88196 0.89661 0.91105 0.95518 0.96163 1.02171 1.04698 1.07476 1.09385 1.10130 1.13252 1.30775 1.31965 1.45193 1.56109 1.66425 1.67829 22.36444 22.44382 22.54472 22.63414 22.66234 31.44575 41.45130 41.52072 41.54392 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 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 -18.81086 -18.76903 -18.73425 -14.02465 -10.03981 -10.00793 -9.92222 -9.91713 -9.90108 -1.01699 -0.94674 -0.93733 -0.82920 -0.73975 -0.67950 -0.59665 -0.54052 -0.51954 -0.49272 -0.44752 -0.44421 -0.42613 -0.40910 -0.40740 -0.36037 -0.35355 -0.34425 -0.32654 -0.32632 -0.31578 -0.29697 -0.27715 -0.23479 -0.23177 -0.20369 -0.05247 -0.02448 0.03733 0.04757 0.07377 0.09780 0.11713 0.12975 0.13252 0.14797 0.15065 0.17115 0.18550 0.19529 0.22226 0.22661 0.23474 0.24340 0.25497 0.27164 0.28338 0.30371 0.32897 0.32990 0.37710 0.38496 0.39072 0.39880 0.40534 0.45117 0.45392 0.47641 0.49409 0.50332 0.51017 0.55330 0.60167 0.63166 0.64060 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13238 0.85936 0.95467 0.89101 0.98794 1.18588 1.26765 0.20513 0.41686 0.51953 1.13253 0.85920 0.97469 0.85512 1.31865 1.03367 1.02391 0.46076 0.21126 0.38051 1.13255 0.85915 0.97904 0.85266 1.30807 1.05426 1.01023 0.44916 0.20652 0.37205 1.15914 0.83128 0.82576 0.72827 0.97223 0.97879 1.18730 0.19669 0.18720 0.55443 1.17426 0.81430 0.72430 0.61630 0.82806 0.88987 0.95161 0.03368 0.07823 0.24921 1.17426 0.81420 0.72484 0.64413 0.86565 0.89305 0.92083 0.09739 0.17425 0.20795 1.17423 0.81420 0.72609 0.63847 0.85718 0.89932 0.93317 0.06831 0.15290 0.20913 1.17462 0.81413 0.79316 0.24013 0.87813 0.86153 0.71285 0.09436 0.03406 0.16802 1.17472 0.81394 0.81143 0.24229 0.85536 0.85339 0.70073 0.10235 0.08037 0.19012 0.50966 0.24852 0.50947 0.24628 0.50916 0.26061 0.50924 0.26078 0.50586 0.24959 0.50618 0.24905 0.49404 0.19243 0.48759 0.17762 0.47323 0.15012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.420402 -0.250309 -0.223694 -0.621097 -0.359824 -0.516548 -0.472993 0.228987 0.175295 0.241823 0.244249 0.230234 0.229980 0.244556 0.244774 0.313528 0.334791 0.376649 0.00000 -4.13917095e-01 -2.12212788e+00 3.25722932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0521 -5.3939 0.0828 5.4962 -38.7115 -60.0040 -52.8419 9.7007 -0.2725 -0.0223 11.8077 -9.4849 -2.3228 9.7007 -0.2725 -0.0223 -8.4062 -7.8018 1.2160 -14.3283 -28.1329 0.4621 6.4856 3.3290 0.7053 -0.2887 -1403.3803 -294.0588 -68.2199 114.4869 -2.1519 17.1834 1.1998 2.0908 0.6553 -451.7596 -380.8359 -56.2774 -0.6125 -0.0706 -7.0539 0 -475.8105231 6.83E-9 1.875E-4 8.7787049,-7.0517793,-1.7269256,7.2122011,-0.2025716,-0.0165682 C01 [X(C5H9N1O3)] -0.4139171 -2.1221279 0.0325723 @ 0.000105521 -0.000175679 -0.000140564 -0.000003725 -0.000103159 0.000283967 -0.000033806 -0.000212471 -0.000218377 0.000055627 -0.000010769 0.000181079 0.000003896 0.000066942 -0.000017669 -0.000057004 -0.000079033 0.000239076 0.000079169 -0.000269960 -0.000165884 0.000089216 0.000302241 -0.000777661 -0.000048680 0.000571934 0.000596504 -0.000015747 0.000055072 -0.000014511 0.000005118 0.000069420 0.000047267 0.000050291 -0.000084311 0.000042749 -0.000032711 -0.000004148 -0.000035590 0.000017154 0.000020214 -0.000004763 -0.000057403 -0.000019893 -0.000043841 -0.000066092 -0.000060010 0.000032668 -0.000071957 -0.000045705 0.000008382 -0.000018866 -0.000020685 -0.000012833 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000168356 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25113.inp" -scrdir="/scratch/" chk=000168356-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 000168356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000779 0.000189 0.107652 0.023244 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.895126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.8739220567 108 252 108 35 35 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 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.599502 0.000000 2.321598 5.231319 0.000000 7.410834 2.316675 6.688152 0.000000 3.784888 2.849403 2.914380 3.812335 0.000000 4.944764 2.474295 4.436968 2.467234 1.539746 0.000000 2.406504 4.377084 2.483311 5.004571 1.539461 2.538479 0.000000 6.293587 1.264485 5.359458 1.388901 2.557476 1.538547 3.917853 0.000000 1.407217 5.279345 1.249038 6.324199 2.550865 3.904804 1.516473 5.107538 0.000000 4.090657 2.770430 2.874541 4.088463 1.103702 2.177182 2.182846 2.788233 2.801958 0.000000 4.103717 2.765792 2.837281 4.094515 1.103445 2.177495 2.182679 2.787998 2.794325 1.756733 0.000000 5.078999 3.179772 4.860296 2.725804 2.187677 1.109683 2.779885 2.165272 4.197063 3.099103 2.546206 0.000000 5.068102 3.184525 4.882444 2.717173 2.188086 1.109626 2.779917 2.166274 4.202128 2.546461 3.099502 1.777084 0.000000 2.627383 4.838873 3.159632 5.167676 2.199958 2.794267 1.108631 4.232488 2.129100 3.111498 2.566714 2.575437 3.124237 0.000000 2.598637 4.845175 3.184909 5.170792 2.201887 2.801396 1.108019 4.238780 2.130996 2.565297 3.112364 3.133409 2.583595 1.764519 0.000000 7.466727 3.239266 7.057307 1.018420 4.143762 2.633708 5.091215 2.116506 6.521964 4.549441 4.558309 2.634718 2.619568 5.120924 5.122344 0.000000 8.321325 2.542234 7.426971 1.019762 4.629034 3.406722 5.921821 2.077475 7.174563 4.788116 4.793893 3.687964 3.680941 6.119992 6.122832 1.758566 0.000000 0.995885 7.242288 2.391120 8.244805 4.512970 5.792980 3.273093 7.064066 1.970578 4.697271 4.702831 5.969564 5.964938 3.536396 3.519845 8.363857 9.121516 0.000000 C5H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,2,1,3/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s1s3s7;s5;s5;s6;s6;s7;s7;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;; 4.9054130 0.5660491 0.5123740 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= 2628 NPrTT= 13419 LenC2= 2448 LenP2D= 8785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.83D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.516969449783 -475.588997415258 -0.072027965475 -475.643678257164 -0.054680841906 -475.205279796051 0.438398461113 -475.782467880638 -0.577188084587 -475.807864691312 -0.025396810673 -475.810268521088 -0.002403829776 -475.810405083367 -0.000136562279 -475.810431323332 -0.000026239966 -475.810435012971 -0.000003689639 -475.810524308705 -0.000089295734 -475.810524315792 -0.000000007087 -475.810524350001 -0.000000034209 -475.810524364346 -0.000000014345 -475.810524370154 -0.000000005809 -475.810524370212 -0.000000000057 -475.810524370225 -0.000000000014 -475.810524370230 -0.000000000005 -475.810524370 18 4.736374014026e+02 -1.972693427521e+03 5.943715796916e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18322588. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18314775. 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= 5886 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= 4.48D-15 1.75D-09 XBig12= 1.23D+02 5.37D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 8.29D+01 1.88D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 2.56D-01 7.92D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 2.49D-04 2.08D-03. 29 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 1.38D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 2.46D-12 2.19D-07. 1 vectors produced by pass 6 Test12= 4.48D-15 1.75D-09 XBig12= 5.47D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 251 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.338 2.749 73.812 -0.140 -0.035 44.250 114.277 5.338 162.250 -0.384 0.114 70.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.700S Fri Sep 8 19:23:41 2017 -18.81086 -18.76903 -18.73425 -14.02465 -10.03981 -10.00793 -9.92222 -9.91713 -9.90108 -1.01699 -0.94674 -0.93733 -0.82920 -0.73975 -0.67950 -0.59665 -0.54052 -0.51954 -0.49272 -0.44752 -0.44421 -0.42613 -0.40910 -0.40740 -0.36037 -0.35355 -0.34425 -0.32654 -0.32632 -0.31578 -0.29697 -0.27715 -0.23479 -0.23177 -0.20369 -0.05247 -0.02448 0.03733 0.04757 0.07377 0.09780 0.11713 0.12975 0.13252 0.14797 0.15065 0.17115 0.18549 0.19529 0.22226 0.22661 0.23474 0.24340 0.25496 0.27164 0.28338 0.30371 0.32897 0.32990 0.37710 0.38496 0.39072 0.39880 0.40534 0.45117 0.45392 0.47641 0.49409 0.50332 0.51017 0.55330 0.60167 0.63166 0.64060 0.65829 0.73128 0.77673 0.78341 0.80539 0.81068 0.85253 0.87379 0.88196 0.89661 0.91105 0.95518 0.96163 1.02171 1.04698 1.07477 1.09385 1.10130 1.13252 1.30775 1.31965 1.45193 1.56109 1.66424 1.67830 22.36444 22.44382 22.54472 22.63414 22.66234 31.44575 41.45130 41.52072 41.54392 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 O N C C C C C H H H H H H H H H -0.420402 -0.250310 -0.223694 -0.621092 -0.359833 -0.516537 -0.473001 0.228981 0.175297 0.241825 0.244251 0.230233 0.229979 0.244558 0.244777 0.313527 0.334789 0.376650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.043753 -0.250310 -0.223694 0.027225 0.126243 -0.056324 0.016335 0.228981 0.175297 0.00000 -4.41975793e-01 -2.11666750e+00 1.35054769e-02 8.83376003e+01 2.74852920e+00 7.38124534e+01 -1.39842815e-01 -3.51571775e-02 4.42502357e+01 -32.1996 -5.8125 -0.0008 -0.0007 0.0003 5.1592 10.3510 31.7014 65.2463 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 -31.3045 28.2120 65.0421 89.6489 105.2944 216.8547 258.3033 407.7469 469.2594 476.4886 500.6354 518.8409 580.4833 599.3907 627.3194 634.9287 739.4007 815.3668 854.3611 886.5727 1015.7573 1048.8195 1063.7375 1079.3306 1096.0651 1141.5374 1224.4833 1253.6273 1257.8555 1285.4414 1304.8201 1364.3876 1379.8724 1438.3685 1447.9335 1473.7001 1597.2795 1647.8231 1673.2989 2964.8740 2985.4491 3014.5290 3031.9610 3033.3213 3095.4512 3514.6915 3516.7551 3673.3628 4.0400 3.2061 2.9273 6.2017 2.2611 5.9647 6.4178 4.0271 3.4084 1.3715 1.6508 1.3439 4.1685 4.6912 1.4301 1.3257 1.2927 4.0070 1.6043 3.4512 3.3569 2.0050 1.9902 2.1480 3.0536 1.2261 1.3769 1.6191 1.2104 1.0713 2.1228 2.4773 1.9527 1.0897 1.0792 1.0887 1.3857 3.9438 8.3054 1.0592 1.0608 1.0994 1.0982 1.0614 1.1033 1.0639 1.0445 1.1044 0.0023 0.0015 0.0073 0.0294 0.0148 0.1653 0.2523 0.3945 0.4422 0.1835 0.2438 0.2132 0.8276 0.9930 0.3316 0.3149 0.4164 1.5695 0.6900 1.5983 2.0406 1.2994 1.3269 1.4743 2.1614 0.9413 1.2164 1.4992 1.1283 1.0430 2.1294 2.7170 2.1905 1.3283 1.3331 1.3931 2.0830 6.3094 13.7012 5.4857 5.5706 5.8865 5.9484 5.7539 6.2284 7.7435 7.6111 8.7803 3.4481 0.1703 0.0502 1.8290 0.0032 13.5980 1.1378 8.1830 47.2107 35.7493 0.3061 241.2548 5.6037 3.0168 48.3098 142.9064 30.5511 1.4926 0.0700 2.3846 159.8460 72.9340 2.6549 2.1187 64.2621 0.1981 4.5264 7.9434 0.4517 0.4233 181.5948 17.8907 69.6378 14.0476 19.0796 19.6309 62.4485 250.2435 243.1160 20.6882 12.6491 17.7827 4.4945 8.2686 27.8184 20.4240 26.7568 22.8378 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.26 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.02 0.01 -0.20 -0.24 -0.01 0.18 -0.24 0.04 0.15 0.19 -0.04 -0.15 0.20 -0.02 0.18 0.23 0.02 -0.17 0.24 0.00 -0.01 -0.48 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.22 0.22 -0.02 -0.21 0.23 -0.01 -0.24 -0.35 0.01 0.23 -0.35 0.03 -0.17 -0.26 -0.03 0.17 -0.26 0.00 0.00 0.02 0.00 0.00 0.16 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