Gaussian 09 GINC-KIMIK2023 CBGUSER 000013562 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.0483 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12110.inp" -scrdir="/scratch/" chk=000013562.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 000013562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 14 7 7 15 16 5 6 8 9 7 10 11 12 13 1.4214 0.9724 1.2275 1.3785 1.0146 1.0151 1.5252 1.5241 1.0977 1.0977 1.5173 1.0969 1.0967 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 15 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 16 16 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 107.5735 120.9456 122.3263 116.7278 112.7039 109.8844 110.0822 109.6098 109.0926 105.1926 113.6237 109.6814 109.7096 107.7926 108.1883 107.6568 108.7465 108.1444 108.7565 111.0156 111.5322 108.5615 123.6615 124.0018 112.3256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 16 16 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 11 1 1 1 3 3 3 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 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 12 13 2 5 2 5 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 61.2326 -178.1203 -60.4069 -0.7047 -179.5311 179.5039 0.6775 -176.6086 -55.9007 62.1542 60.8306 -178.4615 -60.4066 -54.5703 66.1376 -175.8075 179.1347 60.2743 -60.9352 -58.1506 -177.011 61.7795 56.5397 -62.3206 176.4699 1.1799 -179.9983 -120.5844 58.2374 123.2641 -57.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1761 LenP2D= 6541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.46D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00215 0.00447 0.00913 0.01641 0.02013 0.03513 0.03686 0.04392 0.04870 0.05179 0.05324 0.05900 0.08403 0.08662 0.11705 0.12182 0.12910 0.13851 0.14335 0.15659 0.16517 0.20398 0.20792 0.22569 0.25031 0.26244 0.28248 0.30324 0.31120 0.33863 0.33933 0.34055 0.34193 0.34428 0.36398 0.42699 0.45262 0.45385 0.50096 0.52646 0.82148 RFO step: Lambda=-6.21220917D-09. 1 2 3 0.00161945 0.00000182 0.00000000 0.00000125 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.77930 1.87239 2.39249 2.62050 1.92787 1.92408 2.92018 2.90722 2.09327 2.09017 2.90319 2.09220 2.09781 2.08602 2.10360 1.89654 2.06785 2.13349 2.08183 1.95687 1.88276 1.92404 1.92635 1.90514 1.86651 1.95003 1.93436 1.90573 1.93889 1.86632 1.86496 1.96195 1.81707 1.93440 1.94031 1.91912 1.88768 2.12432 2.14184 2.01681 0.99268 3.09459 -1.16284 -0.01549 3.10419 3.11993 -0.04358 2.92359 -1.18705 0.86274 0.79901 2.97155 -1.26184 -1.23326 0.93929 2.98908 3.10806 1.07885 -1.01111 -1.07570 -3.10490 1.08832 0.97094 -1.05826 3.13496 -0.66741 2.49634 -2.83742 0.32633 1.41686 -1.70257 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00015 0.00002 0.00002 -0.00002 0.00008 -0.00012 0.00008 -0.00011 0.00019 -0.00012 0.00007 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00010 0.00008 -0.00001 0.00002 0.00003 -0.00001 -0.00011 -0.00005 -0.00015 -0.00103 -0.00081 -0.00074 -0.00099 -0.00077 -0.00070 -0.00101 -0.00079 -0.00072 0.00009 0.00006 0.00008 -0.00005 -0.00008 -0.00006 0.00005 0.00002 0.00004 -0.00292 -0.00283 -0.00308 -0.00299 -0.00320 -0.00310 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00010 0.00009 0.00008 -0.00010 -0.00010 0.00018 0.00018 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00007 -0.00004 -0.00006 -0.00007 -0.00003 -0.00006 -0.00004 0.00000 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00014 0.00000 0.00003 0.00000 0.00009 -0.00010 0.00005 -0.00014 0.00020 -0.00011 0.00008 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00010 0.00011 0.00009 0.00010 0.00011 -0.00011 -0.00020 0.00013 0.00003 -0.00101 -0.00078 -0.00073 -0.00098 -0.00074 -0.00069 -0.00100 -0.00077 -0.00072 0.00002 0.00002 0.00002 -0.00012 -0.00011 -0.00011 0.00001 0.00001 0.00001 -0.00298 -0.00288 -0.00313 -0.00303 -0.00327 -0.00317 2.77929 1.87239 2.39251 2.62048 1.92787 1.92408 2.92025 2.90722 2.09328 2.09019 2.90319 2.09217 2.09780 2.08602 2.10361 1.89652 2.06785 2.13347 2.08184 1.95690 1.88262 1.92404 1.92638 1.90514 1.86660 1.94993 1.93441 1.90559 1.93910 1.86621 1.86504 1.96194 1.81706 1.93441 1.94033 1.91911 1.88768 2.12431 2.14174 2.01692 0.99277 3.09469 -1.16273 -0.01559 3.10399 3.12006 -0.04354 2.92257 -1.18783 0.86201 0.79803 2.97081 -1.26253 -1.23426 0.93852 2.98836 3.10808 1.07887 -1.01109 -1.07581 -3.10501 1.08821 0.97095 -1.05825 3.13497 -0.67039 2.49346 -2.84055 0.32330 1.41359 -1.70575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.006719 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.688859e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 14 7 7 15 16 5 6 8 9 7 10 11 12 13 1.4707 0.9908 1.266 1.3867 1.0202 1.0182 1.5453 1.5384 1.1077 1.1061 1.5363 1.1071 1.1101 1.1039 1.1132 -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 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 6 7 7 15 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 16 16 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 108.6635 118.4791 122.2398 119.2802 112.1206 107.874 110.2395 110.3717 109.1565 106.9434 111.7287 110.8306 109.1903 111.0904 106.9322 106.8542 112.4114 104.1104 110.8328 111.1715 109.9578 108.1561 121.7145 122.7182 115.5548 -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 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 14 14 14 15 15 16 16 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 12 13 2 5 2 5 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 56.8764 177.3067 -66.6258 -0.8873 177.8572 178.7588 -2.4967 167.5092 -68.0132 49.4314 45.7797 170.2574 -72.2981 -70.6605 53.8171 171.2617 178.0785 61.8136 -57.9323 -61.6329 -177.8978 62.3562 55.631 -60.6339 179.6202 -38.24 143.0295 -162.5723 18.6971 81.1802 -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 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.104345 0.000000 6.127504 2.298426 0.000000 2.394999 2.840484 3.765120 0.000000 3.765855 2.427301 2.406555 1.525164 0.000000 1.421445 4.351632 4.944185 1.524134 2.538410 0.000000 4.940128 1.227464 1.378516 2.546157 1.517280 3.901019 0.000000 2.632781 2.823373 4.078659 1.097661 2.160971 2.156570 2.807462 0.000000 2.612250 2.729503 4.050166 1.097715 2.163523 2.149993 2.763027 1.743952 0.000000 4.055184 3.107062 2.638317 2.157825 1.096909 2.753176 2.126614 3.067110 2.535325 0.000000 4.095403 3.125145 2.642000 2.158052 1.096732 2.802428 2.131619 2.494879 3.068215 1.770823 0.000000 2.046081 4.775523 5.098112 2.171719 2.806016 1.094186 4.203032 3.072892 2.512624 2.571785 3.183088 0.000000 2.053979 4.845754 5.139866 2.178374 2.819050 1.094464 4.249683 2.524582 3.072691 3.119754 2.639691 1.776937 0.000000 0.972378 5.062654 6.253036 2.552653 3.974363 1.949529 5.017893 2.362743 2.879701 4.492619 4.191652 2.844887 2.292767 0.000000 7.008475 2.585083 1.014605 4.619437 3.362051 5.886642 2.090016 4.832403 4.789290 3.600720 3.608750 6.058747 6.112620 7.089236 0.000000 6.302335 3.209485 1.015065 4.064123 2.556651 4.996166 2.104084 4.497103 4.493992 2.533708 2.527593 5.031792 5.053295 6.501999 1.728054 0.000000 7.8031125 1.0611114 0.9531374 -9.90867 -9.89092 -0.96669 -0.94057 -0.83464 -0.72506 -0.64027 -0.56628 -0.52768 -0.48897 -0.46054 -0.43751 -0.42025 -0.39141 -0.36696 -0.35431 -0.33766 -0.31984 -0.30039 -0.26739 -0.23460 -0.21294 -0.20641 -0.01533 0.04382 0.05820 0.08665 0.09730 0.12409 0.12608 0.14781 0.16467 0.18130 0.20220 0.20708 0.22708 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-0.77657 -1.06445 0.00458 -1.03981 -0.32248 0.86178 -0.61466 0.28751 -0.37177 -0.01398 0.22728 -0.14890 0.68941 0.17009 0.45854 -0.05494 0.50870 -0.51678 0.56626 0.03534 -0.11120 0.01097 -0.28360 0.47840 0.12145 0.73844 -0.05006 -0.53399 0.07861 -0.43155 0.23051 -0.25044 0.33486 1.09476 1.99862 0.36357 0.32200 -0.26483 -1.28114 -0.54522 -0.62651 0.46662 0.41825 0.04874 0.28276 0.02954 -0.02805 -0.04599 0.65177 0.30720 0.02911 -0.21763 0.00831 -0.04025 -0.01827 -0.02421 -0.02368 -0.00591 -0.00492 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13228 0.85955 0.94444 0.88955 1.17973 1.14604 1.14183 0.42296 0.35301 0.34773 1.13245 0.85925 0.97255 0.83524 1.31995 1.06014 1.02564 0.44829 0.20131 0.37022 1.15913 0.83128 0.82619 0.72004 0.97899 0.97830 1.19148 0.19513 0.18138 0.55746 1.17425 0.81422 0.72898 0.59478 0.85451 0.89126 0.93974 0.05188 0.12902 0.22182 1.17420 0.81420 0.72682 0.62577 0.87449 0.90397 0.92857 0.09629 0.18362 0.20623 1.17434 0.81424 0.74416 0.58568 0.79378 0.84972 0.97153 0.06341 0.08315 0.24882 1.17455 0.81415 0.79463 0.20267 0.89442 0.87149 0.72433 0.10285 0.03811 0.15797 0.51613 0.27624 0.51177 0.23791 0.51358 0.25077 0.51429 0.25406 0.52113 0.26545 0.52376 0.29518 0.49965 0.16552 0.49149 0.17821 0.49654 0.18813 -2.1269 -4.0780 1.4243 4.8148 -44.6536 -43.0578 -41.3694 8.1044 5.2482 1.7974 -1.6267 -0.0308 1.6575 8.1044 5.2482 1.7974 -84.3221 -4.7903 -0.5840 1.9024 -13.6098 16.7795 5.6788 3.4485 0.5643 5.5609 -1165.8708 -189.4434 -60.1569 43.6683 58.5054 23.0586 0.2479 -1.5563 0.3090 -209.7899 -198.9570 -39.4162 18.5239 2.5027 -3.6830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.263157 0.000000 6.196618 2.317687 0.000000 2.501030 2.931299 3.717658 0.000000 3.869975 2.462870 2.474104 1.545295 0.000000 1.470743 4.358664 4.992157 1.538435 2.558344 0.000000 5.044529 1.266050 1.386707 2.550680 1.536304 3.910725 0.000000 2.785574 2.532930 4.004089 1.107713 2.160027 2.186381 2.659299 0.000000 2.720006 3.270059 3.867841 1.106070 2.189500 2.169548 2.892448 1.778914 0.000000 4.223168 3.340725 2.568945 2.197836 1.107142 2.887827 2.193195 3.086475 2.503959 0.000000 4.117149 2.896045 3.013783 2.179001 1.110112 2.717438 2.141490 2.569394 3.095815 1.780677 0.000000 2.042846 4.998898 5.160036 2.193626 2.839407 1.103874 4.309156 3.109558 2.527197 2.729658 3.061740 0.000000 2.136999 4.540130 5.247703 2.185184 2.793754 1.113179 4.140957 2.544267 3.094738 3.251719 2.489105 1.795415 0.000000 0.990828 5.057248 6.344491 2.661278 4.106899 2.019281 5.079469 2.528881 2.957825 4.677181 4.310111 2.875066 2.440755 0.000000 7.045859 2.545151 1.020183 4.547824 3.411733 5.904095 2.076749 4.673299 4.637984 3.584605 3.899239 6.136155 6.149699 7.110341 0.000000 6.360520 3.239193 1.018181 3.998691 2.645605 5.081849 2.113307 4.518369 4.109824 2.309897 3.151166 5.033486 5.355300 6.656572 1.758839 0.000000 7.4028601 1.0224837 0.9361188 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1758 LenP2D= 6512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.54D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.356494433506 -362.302750773756 0.053743659750 -362.504698556121 -0.201947782366 -362.498510366631 0.006188189490 -362.540641405911 -0.042131039279 -362.575156307688 -0.034514901778 -362.575512774594 -0.000356466906 -362.575582589405 -0.000069814811 -362.575589584861 -0.000006995456 -362.575667986158 -0.000078401297 -362.575667960196 0.000000025962 -362.575668029511 -0.000000069315 -362.575668044309 -0.000000014798 -362.575668048966 -0.000000004657 -362.575668049065 -0.000000000099 -362.575668049068 -0.000000000003 -362.575668049 16 3.613382499474e+02 -1.455246147363e+03 4.282905673491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36789054e-01 -1.60438984e+00 5.60356058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029303022 0.008085685 -0.015847654 -0.006449164 0.050775882 0.000374470 -0.012940351 -0.007072832 0.000617039 -0.007110975 -0.001462731 -0.002639776 0.006072550 0.000344386 0.001505092 -0.016016599 -0.003612380 0.001975160 0.005184005 -0.038896981 -0.001461868 -0.000918847 0.003168054 0.006557425 0.000265705 0.001898317 -0.004355712 0.001139484 -0.006168126 -0.005116213 0.000442670 -0.006974706 0.004928113 0.002975425 -0.001632354 -0.005769359 -0.004223252 -0.011817191 0.007641436 0.002681555 0.010804118 0.011663116 -0.003095361 0.005432836 -0.000194904 0.002690133 -0.002871977 0.000123638 0.050775882 0.011830233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -362.583453610640 -362.583563318118 -0.000109707479 -362.583563389495 -0.000000071376 -362.583563726814 -0.000000337319 -362.583509488205 0.000054238608 -362.583509446814 0.000000041391 -362.583509531836 -0.000000085022 -362.583509547251 -0.000000015415 -362.583509549394 -0.000000002143 -362.583509549428 -0.000000000034 -362.583509549427 0.000000000001 -362.583509549 11 3.608744818991e+02 -1.445390302478e+03 4.236660174887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 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 -18.755042 -18.735374 -14.028589 -10.009958 -9.942820 -9.918097 -9.899488 -0.948104 -0.920960 -0.831998 -0.723259 -0.637757 -0.561500 -0.529182 -0.494872 -0.451341 -0.439729 -0.405285 -0.383850 -0.367094 -0.351289 -0.337426 -0.315662 -0.301113 -0.270522 -0.234531 -0.215797 -0.205552 -0.026099 0.038018 0.052022 0.087755 0.091674 0.119620 0.123690 0.129377 0.156135 0.169245 0.177447 0.196829 0.207866 0.220027 0.227433 0.253618 0.275153 0.291612 0.314887 0.324587 0.357146 0.363733 0.384457 0.397968 0.415295 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0.36383 -0.06392 -0.48994 -0.54421 0.23127 -0.53699 -0.31699 0.69318 2.06414 -0.23177 -0.54788 0.65918 -1.31261 0.06645 -0.54601 0.24368 -0.07519 0.52578 -0.72876 0.05388 -0.06168 -0.06509 0.59797 -0.23288 0.12719 -0.13448 0.03153 -0.03392 -0.00127 -0.02468 -0.02808 -0.00536 -0.00367 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13237 0.85948 0.94873 0.90497 1.15154 1.06398 1.21567 0.43490 0.29235 0.43460 1.13252 0.85920 0.97399 0.85168 1.30580 1.03174 1.04013 0.46405 0.26008 0.34357 1.15916 0.83128 0.82795 0.72332 0.97987 1.03978 1.11556 0.21362 0.29409 0.43284 1.17429 0.81427 0.72744 0.60906 0.84336 0.88441 0.93861 0.04449 0.14127 0.21819 1.17426 0.81424 0.72643 0.64030 0.86209 0.89135 0.92463 0.09252 0.16299 0.20701 1.17443 0.81426 0.74347 0.60282 0.78047 0.83952 0.95528 0.06349 0.10896 0.22308 1.17463 0.81415 0.79512 0.23788 0.87817 0.82330 0.75099 0.09857 0.06842 0.11999 0.50807 0.25676 0.51121 0.26206 0.51295 0.27704 0.50681 0.26185 0.51723 0.27192 0.51443 0.30590 0.49018 0.17626 0.48764 0.17635 0.49315 0.19316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.438604 -0.262753 -0.617470 -0.395377 -0.495822 -0.305784 0.238795 0.235179 0.226723 0.210010 0.231340 0.210844 0.179671 0.333552 0.336009 0.313685 0.00000 -8.93986882e-01 -1.20381623e+00 -3.46858890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2723 -3.0598 -0.8816 3.9119 -45.1129 -41.3660 -43.9724 7.9796 9.9259 0.4412 -1.6292 2.1178 -0.4886 7.9796 9.9259 0.4412 -88.9335 8.5682 -17.7255 6.2014 -1.5909 -0.7286 2.7546 -0.4659 -9.9597 5.0475 -1204.5424 -166.3637 -104.3980 40.7406 110.5948 8.0946 -13.4395 30.3824 -20.3035 -201.8872 -220.9697 -42.8198 15.8222 25.1028 2.6923 0 -362.5835095 6.565E-9 6.844E-6 -1.211239,1.574517,-0.3632779,5.9326577,7.3796427,0.3280055 C01 [X(C4H9N1O2)] -0.8939869 -1.2038162 -0.3468589 @ -0.000001901 0.000002756 0.000003009 -0.000014347 -0.000004852 0.000009051 0.000002431 0.000002166 -0.000007786 0.000011022 -0.000001417 0.000011409 0.000000098 -0.000009561 -0.000008896 -0.000002555 0.000005502 0.000001931 0.000008589 0.000011299 -0.000019186 -0.000016755 0.000001249 -0.000005767 -0.000002164 -0.000002097 -0.000005211 0.000005115 -0.000002318 0.000002546 0.000006810 0.000002947 0.000005781 0.000006109 0.000002066 0.000004235 0.000000582 0.000003246 0.000006433 -0.000004244 0.000004896 0.000003238 -0.000003445 -0.000009337 0.000001152 0.000004656 -0.000006546 -0.000001938 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000013562 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13604.inp" -scrdir="/scratch/" chk=000013562-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 000013562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 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 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 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 (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| 0.000075 0.000034 0.016025 0.006591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.062448e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 298.2663095022 88 204 88 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.263156 0.000000 6.196617 2.317686 0.000000 2.501030 2.931299 3.717657 0.000000 3.869974 2.462870 2.474104 1.545295 0.000000 1.470742 4.358664 4.992157 1.538435 2.558343 0.000000 5.044529 1.266050 1.386707 2.550680 1.536304 3.910725 0.000000 2.785574 2.532930 4.004089 1.107712 2.160027 2.186382 2.659299 0.000000 2.720006 3.270059 3.867841 1.106069 2.189499 2.169548 2.892448 1.778914 0.000000 4.223168 3.340725 2.568944 2.197837 1.107142 2.887828 2.193195 3.086475 2.503959 0.000000 4.117149 2.896045 3.013783 2.179002 1.110112 2.717438 2.141491 2.569395 3.095815 1.780676 0.000000 2.042846 4.998898 5.160036 2.193627 2.839407 1.103874 4.309156 3.109559 2.527197 2.729658 3.061740 0.000000 2.136999 4.540130 5.247702 2.185184 2.793753 1.113179 4.140956 2.544267 3.094738 3.251718 2.489105 1.795415 0.000000 0.990827 5.057248 6.344491 2.661278 4.106899 2.019280 5.079470 2.528881 2.957825 4.677181 4.310110 2.875066 2.440755 0.000000 7.045859 2.545151 1.020183 4.547824 3.411734 5.904096 2.076750 4.673300 4.637984 3.584606 3.899240 6.136155 6.149700 7.110341 0.000000 6.360519 3.239192 1.018181 3.998691 2.645605 5.081849 2.113306 4.518368 4.109824 2.309896 3.151166 5.033486 5.355300 6.656572 1.758839 0.000000 C4H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/CRV:4.3,7.1/rA:16OO1NCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;s1;s3;s3;/rC:;;;;;;;;;;;;;;;; 7.4028612 1.0224838 0.9361190 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= 1830 NPrTT= 9219 LenC2= 1758 LenP2D= 6512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.54D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.371684684355 -362.278124085257 0.093560599098 -362.503563227676 -0.225439142419 -362.520359909345 -0.016796681669 -362.569161115984 -0.048801206640 -362.582661680754 -0.013500564769 -362.583490400905 -0.000828720151 -362.583531562460 -0.000041161555 -362.583533886905 -0.000002324445 -362.583503643253 0.000030243652 -362.583503631306 0.000000011947 -362.583503662736 -0.000000031431 -362.583503671079 -0.000000008343 -362.583503671973 -0.000000000894 -362.583503672002 -0.000000000029 -362.583503672005 -0.000000000002 -362.583503672 16 3.608744981375e+02 -1.445390383854e+03 4.236660725427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8614134. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 7.84D+01 5.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 3.73D+01 1.33D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 6.36D-02 3.43D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 3.07D-05 7.52D-04. 22 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 1.75D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 6.71D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 217 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.995 3.843 59.550 1.977 1.375 41.467 93.721 9.731 116.291 2.564 7.007 65.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.600S 2017-04-20T20:18:25.000+02:00 -18.75504 -18.73537 -14.02858 -10.00996 -9.94282 -9.91810 -9.89949 -0.94810 -0.92096 -0.83200 -0.72326 -0.63776 -0.56150 -0.52918 -0.49487 -0.45134 -0.43973 -0.40528 -0.38385 -0.36709 -0.35129 -0.33743 -0.31566 -0.30111 -0.27052 -0.23453 -0.21580 -0.20555 -0.02610 0.03802 0.05202 0.08776 0.09168 0.11963 0.12369 0.12938 0.15613 0.16925 0.17745 0.19684 0.20787 0.22003 0.22745 0.25362 0.27516 0.29161 0.31489 0.32460 0.35716 0.36372 0.38446 0.39797 0.41530 0.44391 0.45264 0.49834 0.49908 0.53919 0.62639 0.66491 0.68542 0.76602 0.78682 0.80265 0.82865 0.85540 0.87525 0.89511 0.94181 0.96214 1.00517 1.01836 1.04990 1.05323 1.12484 1.15933 1.19601 1.30485 1.35829 1.63647 1.67389 22.38952 22.51492 22.59776 22.64729 31.43494 41.48539 41.54950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.438611 -0.262761 -0.617473 -0.395385 -0.495806 -0.305768 0.238822 0.235179 0.226720 0.210015 0.231335 0.210836 0.179674 0.333552 0.335999 0.313673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.105058 -0.262761 0.032198 0.066514 -0.054457 0.084741 0.238822 0.00000 -9.18809898e-01 -1.22428769e+00 1.60343250e-01 6.99953234e+01 3.84343197e+00 5.95498841e+01 1.97652151e+00 1.37508412e+00 4.14672100e+01 -18.0419 -10.0347 -0.0011 -0.0005 -0.0002 8.6611 40.2755 78.0266 112.1446 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 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 40.1128 77.9835 112.1345 142.5082 289.8134 319.9213 353.3760 456.1484 501.0430 526.7756 595.6932 674.4068 764.0029 842.4660 864.2091 964.2631 1031.0463 1053.8360 1064.1047 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