Gaussian 09 GINC-KIMIK2132 CBGUSER 000005570 EM64L-G09RevD.01 14-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 130.0804 0 1 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24545.inp" -scrdir="/scratch/" chk=000005570.chk nprocshared=8 mem=31GB #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 000005570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 4 6 8 5 11 7 10 9 12 9 13 14 15 16 17 1.289 1.2889 1.34 1.34 1.4601 1.3875 1.0834 1.3916 1.4697 1.3875 1.0834 1.3916 1.0866 1.0937 1.0935 1.0932 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 5 4 4 7 3 3 9 5 5 9 3 3 3 14 14 15 6 6 7 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 8 8 5 11 11 7 10 10 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 2 5 5 122.3589 118.8811 118.7599 120.0799 116.2957 123.6234 118.7962 120.5349 120.6689 120.0815 117.6887 122.2289 119.8942 121.6411 118.4647 109.3323 109.9377 107.635 108.7534 110.6775 110.492 118.7894 120.5832 120.6274 122.293 118.851 118.8559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 3 3 11 11 4 4 10 10 4 4 7 7 3 3 12 12 5 5 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 5 11 5 11 9 12 9 12 14 15 16 14 15 16 7 10 7 10 9 13 9 13 1 2 1 2 7 17 7 17 6 17 6 17 -0.015 -179.6731 179.9363 0.2782 0.0096 179.6619 -179.9418 -0.2895 35.1311 154.4513 -85.1462 -144.9158 -25.5957 94.8069 0.0101 -179.9581 179.642 -0.3262 -0.0003 -179.9793 179.9678 -0.0112 -0.0475 179.9782 179.9849 0.0107 0.0005 179.9118 -179.6355 0.2757 -0.0049 -179.9161 179.9748 0.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2659 LenP2D= 9807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.52D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.01168 0.01837 0.01897 0.02200 0.02211 0.02227 0.02279 0.02353 0.02377 0.02443 0.07533 0.07620 0.10066 0.13254 0.15964 0.16000 0.16000 0.16000 0.16147 0.16499 0.19729 0.22019 0.23476 0.23894 0.24985 0.25086 0.25162 0.29475 0.34397 0.34418 0.34452 0.35231 0.35413 0.35560 0.35638 0.38274 0.43615 0.44951 0.47368 0.48344 0.52929 0.56332 0.67265 0.70412 RFO step: Lambda=-4.96721056D-06. 1 2 0.00135423 0.00000064 0.00000057 0.00000019 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 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 2.45323 2.43408 2.60494 2.61130 2.81721 2.65304 2.07060 2.67312 2.92670 2.64675 2.06331 2.67656 2.07081 2.07873 2.07926 2.08364 2.06616 2.10400 2.08291 2.09572 2.11216 2.10136 2.06966 2.07738 2.06824 2.13757 2.10008 2.03602 2.14708 2.08290 2.04069 2.15959 1.90677 1.91719 1.91693 1.90363 1.90733 1.91187 2.08983 2.07032 2.12303 2.31004 1.97832 1.99483 0.00029 -3.13897 3.10612 -0.03314 -0.00348 3.13889 -3.10904 0.03333 0.62836 2.71580 -1.46347 -2.54882 -0.46138 1.64253 0.00404 -3.13401 -3.13984 0.00530 -0.00517 3.13656 3.13273 -0.00872 0.00510 -3.13935 -3.13282 0.00591 0.00224 -3.13661 -3.14018 0.00416 0.00211 3.14086 -3.13964 -0.00088 0.00010 0.00041 0.00011 -0.00011 -0.00027 0.00003 -0.00015 -0.00002 0.00096 0.00015 0.00010 0.00089 -0.00016 0.00012 0.00012 0.00011 0.00002 0.00038 0.00001 -0.00038 0.00005 -0.00007 0.00002 -0.00018 0.00021 -0.00003 -0.00028 0.00031 -0.00004 0.00010 0.00021 -0.00031 -0.00009 -0.00006 0.00004 0.00004 0.00005 0.00003 -0.00007 -0.00004 0.00011 -0.00014 0.00017 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00014 0.00009 0.00000 0.00001 0.00003 -0.00002 0.00006 -0.00030 0.00002 0.00001 0.00008 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00008 0.00006 -0.00008 0.00007 0.00001 -0.00005 0.00007 -0.00002 0.00006 0.00003 -0.00008 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00012 0.00007 0.00004 0.00003 0.00003 0.00009 0.00009 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00004 -0.00003 0.00005 0.00002 0.00003 -0.00002 -0.00006 -0.00002 -0.00006 -0.00001 -0.00001 0.00004 0.00004 0.00011 -0.00010 0.00006 -0.00015 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00024 0.00005 -0.00006 -0.00005 -0.00069 -0.00005 -0.00030 -0.00018 0.00404 0.00029 0.00025 0.00171 -0.00036 0.00029 0.00029 0.00027 0.00006 0.00117 0.00022 -0.00135 -0.00001 0.00013 -0.00012 -0.00049 0.00055 -0.00007 -0.00099 0.00139 -0.00040 0.00040 0.00105 -0.00145 -0.00059 -0.00035 0.00028 0.00004 0.00036 0.00026 -0.00008 -0.00058 0.00066 0.00012 0.00027 -0.00040 -0.00054 -0.00009 0.00054 0.00099 0.00060 0.00037 -0.00053 -0.00076 -0.00099 -0.00151 -0.00123 0.00015 -0.00038 -0.00010 0.00013 0.00070 -0.00031 0.00026 0.00023 0.00029 -0.00037 -0.00030 -0.00146 -0.00178 -0.00087 -0.00119 -0.00024 -0.00011 0.00001 0.00014 -0.00017 -0.00031 -0.00024 -0.00038 -0.00013 0.00019 0.00002 -0.00006 -0.00068 -0.00002 -0.00032 -0.00012 0.00374 0.00031 0.00026 0.00179 -0.00038 0.00031 0.00031 0.00029 0.00007 0.00122 0.00019 -0.00137 0.00001 0.00005 -0.00006 -0.00057 0.00062 -0.00006 -0.00104 0.00146 -0.00042 0.00045 0.00108 -0.00153 -0.00061 -0.00038 0.00031 0.00004 0.00037 0.00027 -0.00008 -0.00055 0.00063 0.00001 0.00035 -0.00036 -0.00052 -0.00007 0.00063 0.00108 0.00059 0.00033 -0.00060 -0.00086 -0.00100 -0.00155 -0.00126 0.00020 -0.00036 -0.00007 0.00011 0.00064 -0.00033 0.00019 0.00022 0.00028 -0.00033 -0.00026 -0.00135 -0.00189 -0.00080 -0.00134 -0.00025 -0.00011 0.00002 0.00016 -0.00015 -0.00030 -0.00022 -0.00037 2.45310 2.43427 2.60496 2.61124 2.81653 2.65303 2.07027 2.67300 2.93044 2.64707 2.06357 2.67834 2.07043 2.07904 2.07957 2.08393 2.06623 2.10522 2.08310 2.09435 2.11217 2.10141 2.06960 2.07681 2.06886 2.13751 2.09904 2.03747 2.14667 2.08336 2.04177 2.15806 1.90616 1.91681 1.91724 1.90367 1.90770 1.91214 2.08976 2.06976 2.12366 2.31005 1.97866 1.99447 -0.00022 -3.13904 3.10675 -0.03206 -0.00289 3.13923 -3.10964 0.03247 0.62736 2.71425 -1.46473 -2.54863 -0.46173 1.64247 0.00416 -3.13337 -3.14017 0.00549 -0.00496 3.13684 3.13240 -0.00898 0.00376 -3.14124 -3.13362 0.00457 0.00198 -3.13671 -3.14017 0.00432 0.00196 3.14056 -3.13986 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000962 0.000193 0.005973 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.521539e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 4 6 8 5 11 7 10 9 12 9 13 14 15 16 17 1.2982 1.2881 1.3785 1.3818 1.4908 1.4039 1.0957 1.4146 1.5487 1.4006 1.0919 1.4164 1.0958 1.1 1.1003 1.1026 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 4 6 3 3 5 4 4 7 3 3 9 5 5 9 3 3 3 14 14 15 6 6 7 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 8 8 5 11 11 7 10 10 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 2 5 5 120.5502 119.3421 120.0759 121.0179 120.3991 118.5829 119.025 118.5012 122.4736 120.3259 116.6552 123.0189 119.3416 116.9229 123.7355 109.2499 109.8468 109.8319 109.0698 109.2822 109.5421 119.7386 118.6203 121.6408 132.3555 113.3492 114.2951 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 3 3 11 11 4 4 10 10 4 4 7 7 3 3 12 12 5 5 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 5 11 5 11 9 12 9 12 14 15 16 14 15 16 7 10 7 10 9 13 9 13 1 2 1 2 7 17 7 17 6 17 6 0.0169 -179.8497 177.9678 -1.8988 -0.1991 179.8454 -178.135 1.9095 36.0024 155.6042 -83.8506 -146.0369 -26.4351 94.1102 0.2317 -179.5655 -179.8994 0.3035 -0.2964 179.7118 179.4923 -0.4996 0.2925 -179.8717 -179.4973 0.3385 0.1281 -179.7144 -179.9193 0.2382 0.1207 179.9583 -179.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.257860 0.000000 4.136913 4.739513 0.000000 2.797358 3.636204 1.340007 0.000000 2.376892 2.376928 2.363122 1.387456 0.000000 4.964110 4.985427 1.339997 2.348043 2.753463 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13252 0.85923 0.96795 0.86344 1.29390 1.05422 1.02282 0.47619 0.26778 0.41315 1.13252 0.85922 0.96830 0.86530 1.16801 1.17833 1.02359 0.36396 0.37575 0.41249 1.15918 0.83099 0.84902 0.61561 1.03146 1.02265 1.06213 0.02212 0.03024 0.37559 1.17436 0.81393 0.76810 0.51219 0.83304 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0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.365914 0.000000 4.111576 4.807743 0.000000 2.733513 3.654076 1.378473 0.000000 2.382777 2.387306 2.421927 1.403931 0.000000 4.977449 5.052565 1.381841 2.397101 2.804338 0.000000 3.695570 2.838260 2.801149 2.428805 1.414553 2.436366 0.000000 4.992854 6.119750 1.490806 2.477240 3.779481 2.489330 4.291501 0.000000 4.824732 4.252833 2.413631 2.789787 2.443480 1.400602 1.416372 3.779849 0.000000 1.298193 1.288059 3.821650 2.538643 1.548744 4.351880 2.598475 5.010667 3.886158 0.000000 2.344172 3.963472 2.151596 1.095712 2.154889 3.391675 3.416344 2.687190 3.885488 2.696843 0.000000 6.022056 6.134271 2.110775 3.360836 3.894621 1.091858 3.447108 2.637838 2.195558 5.440896 4.256800 0.000000 4.025943 2.475176 3.895712 3.402718 2.146051 3.452942 1.095824 5.385744 2.220559 2.762015 4.292037 4.394330 0.000000 4.750905 6.203303 2.124585 2.626581 4.005816 3.324213 4.774173 1.100018 4.495898 5.006270 2.440277 3.593350 5.838415 0.000000 5.962611 6.908603 2.132360 3.351268 4.532250 2.611945 4.790993 1.100297 3.997883 5.873487 3.695935 2.327023 5.875356 1.792088 0.000000 5.278860 6.486133 2.133920 2.950622 4.219732 3.037067 4.761246 1.102617 4.275659 5.369140 3.038425 3.120963 5.831217 1.796345 1.799459 0.000000 5.822631 4.947861 3.392415 3.882595 3.446968 2.150396 2.196894 4.638924 1.093366 4.790066 4.978295 2.519691 2.598594 5.428881 4.670693 5.104658 0.000000 2.5536745 0.9662720 0.7042354 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= 112 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2657 LenP2D= 9761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.66D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.214389664720 -474.946129492036 0.268260172684 -475.244089066142 -0.297959574106 -471.686275204610 3.557813861532 -474.516647604216 -2.830372399606 -475.398232388976 -0.881584784760 -475.400790870373 -0.002558481397 -475.483227098603 -0.082436228230 -475.489857219427 -0.006630120824 -475.493053911281 -0.003196691854 -475.493603018673 -0.000549107391 -475.493697141304 -0.000094122632 -475.493719236529 -0.000022095225 -475.493720864045 -0.000001627515 -475.493704147865 0.000016716180 -475.493704042222 0.000000105642 -475.493704187894 -0.000000145672 -475.493704295671 -0.000000107776 -475.493704333190 -0.000000037519 -475.493704338832 -0.000000005642 -475.493704338961 -0.000000000129 -475.493704338984 -0.000000000023 -475.493704338985 -0.000000000001 -475.493704339 23 4.739854131854e+02 -2.099878032695e+03 6.557636015032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507461. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80211903e+00 -4.64333516e-01 1.06460614e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.019688588 0.027741620 0.000125811 -0.006629725 -0.028020435 0.000056917 -0.019212338 0.010910607 -0.005442905 0.017930236 0.014305671 0.000535250 -0.000651654 0.000925633 0.000492923 -0.014582209 -0.030430052 0.000521320 0.004936551 -0.021095808 -0.000155442 -0.006737696 0.008027857 0.001259946 -0.010485947 -0.006513549 0.000849530 0.053446389 0.010346841 -0.000054456 0.010363567 0.004305034 -0.000408127 -0.005684392 -0.000464675 -0.000333788 0.010581293 0.003394350 -0.000237873 -0.000009518 0.004739961 -0.000694023 -0.004458247 -0.000219063 -0.000545931 -0.004912764 0.006266576 0.004141318 -0.004204958 -0.004220568 -0.000110470 0.053446389 0.012764879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.508873357639 -475.508970058039 -0.000096700400 -475.508928002041 0.000042055998 -475.509001739318 -0.000073737277 -475.509007850694 -0.000006111376 -475.509009069715 -0.000001219021 -475.509009181240 -0.000000111525 -475.509009196444 -0.000000015204 -475.509009198988 -0.000000002544 -475.509009199014 -0.000000000026 -475.509009199032 -0.000000000018 -475.509009199037 -0.000000000005 -475.509009199 12 4.733105750416e+02 -2.083119261695e+03 6.478792813617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506306. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.681693 -18.681000 -14.146627 -10.013109 -9.997050 -9.994948 -9.971950 -9.960892 -9.960295 -9.949724 -0.979140 -0.903392 -0.827977 -0.802808 -0.761429 -0.715942 -0.644715 -0.618400 -0.542767 -0.502408 -0.489235 -0.483239 -0.465428 -0.451685 -0.421808 -0.401270 -0.399418 -0.367067 -0.335586 -0.332298 -0.310101 -0.296272 -0.270856 -0.172879 -0.160011 -0.152191 -0.133618 -0.102075 0.001385 0.010093 0.041419 0.061895 0.082233 0.089172 0.099086 0.101687 0.109121 0.135376 0.157857 0.167620 0.179857 0.203184 0.212745 0.217854 0.244538 0.252358 0.258593 0.265355 0.279606 0.287413 0.308250 0.311581 0.324210 0.342632 0.351441 0.366332 0.369309 0.385907 0.390190 0.408934 0.443849 0.461603 0.475604 0.509594 0.534284 0.565437 0.574158 0.584539 0.606589 0.648217 0.699658 0.740704 0.785680 0.805120 0.825770 0.840410 0.861561 0.873534 0.902849 0.916881 0.930880 0.970212 0.983447 0.996196 1.023358 1.043507 1.101175 1.121547 1.180758 1.281155 1.324992 1.433004 1.630903 1.751806 22.253072 22.433756 22.477712 22.529731 22.551334 22.622532 22.689670 31.390786 41.571940 41.626798 29.118666 29.118435 22.045949 15.955839 15.956739 15.953840 15.954967 15.957613 15.954371 15.952950 1.919122 2.476065 2.783593 1.589901 1.730941 1.609991 1.638695 1.591682 1.241564 1.454977 1.537343 1.154899 1.497298 1.208520 1.197296 1.160881 1.630578 1.413490 1.344569 2.230215 1.272199 2.399573 1.519298 2.323319 2.319031 2.440876 1.689612 1.525113 1.883764 1.570155 1.155635 1.505367 1.473434 2.052101 1.359191 0.984454 1.336667 1.250636 1.653356 1.514853 1.379425 1.221794 1.956828 1.532479 1.250441 1.736451 1.698711 1.659894 2.267391 1.282008 1.501810 1.871264 1.387960 1.649143 2.364468 1.816689 1.875865 2.190283 1.410474 2.197255 2.364352 1.525416 2.276957 2.315948 2.337158 2.879139 2.416908 2.692101 2.698680 2.022942 2.522980 2.753990 2.565591 3.018833 2.892913 2.834303 2.636177 2.699150 2.850176 2.745010 2.810184 2.821673 2.641082 2.737143 2.690211 2.913621 2.663385 2.584912 2.736596 3.011569 3.097111 3.431162 5.027384 5.253462 57.407112 57.407462 57.394128 57.398923 57.397412 57.396923 57.387421 80.071770 105.850651 105.841438 4.733105750416D+02 PT435S 2017-04-14T02:46:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.351196 -0.347477 0.001018 -0.309471 0.246506 -0.184710 -0.286467 -0.598950 -0.182658 0.066553 0.318516 0.263732 0.323892 0.265330 0.242953 0.273926 0.258504 0.00000 -9.99495 -9.97195 -9.96089 -9.96029 -9.94972 -0.97914 -0.90339 -0.82798 -0.80281 -0.76143 -0.71594 -0.64471 -0.61840 -0.54277 -0.50241 -0.48924 -0.48324 -0.46543 -0.45168 -0.42181 -0.40127 -0.39942 -0.36707 -0.33559 -0.33230 -0.31010 -0.29627 -0.27086 -0.17288 -0.16001 -0.15219 -0.13362 -0.10208 0.00138 0.01009 0.04142 0.06189 0.08223 0.08917 0.09909 0.10169 0.10912 0.13538 0.15786 0.16762 0.17986 0.20318 0.21274 0.21785 0.24454 0.25236 0.25859 0.26536 0.27961 0.28741 0.30825 0.31158 0.32421 0.34263 0.35144 0.36633 0.36931 0.38591 0.39019 0.40893 0.44385 0.46160 0.47560 0.50959 0.53428 0.56544 0.57416 0.58454 0.60659 0.64822 0.69966 0.74070 0.78568 0.80512 0.82577 0.84041 0.86156 0.87353 0.90285 0.91688 0.93088 0.97021 0.98345 0.99620 1.02336 1.04351 1.10117 1.12155 1.18076 1.28116 1.32499 1.43300 1.63090 1.75181 22.25307 22.43376 22.47771 22.52973 22.55133 22.62253 22.68967 31.39079 41.57194 41.62680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.68169 -18.68100 -14.14663 -10.01311 -9.99705 -9.99495 -9.97195 -9.96089 -9.96029 -9.94972 -0.97914 -0.90339 -0.82798 -0.80281 -0.76143 -0.71594 -0.64471 -0.61840 -0.54277 -0.50241 -0.48924 -0.48324 -0.46543 -0.45168 -0.42181 -0.40127 -0.39942 -0.36707 -0.33559 -0.33230 -0.31010 -0.29627 -0.27086 -0.17288 -0.16001 -0.15219 -0.13362 -0.10208 0.00138 0.01009 0.04142 0.06189 0.08223 0.08917 0.09909 0.10169 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0.03492 0.27150 -0.80507 0.11984 -1.12178 1.04562 -1.68315 -0.41093 0.36472 -2.08531 0.39617 1.90119 -1.09258 2.61439 2.33005 -0.27031 0.26377 -0.04053 -0.06739 0.02571 0.00213 0.09176 0.04877 0.05538 0.05801 0.02866 0.00967 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13254 0.85922 0.96760 0.87160 1.30101 1.02435 1.03953 0.48511 0.25819 0.42723 1.13254 0.85921 0.96873 0.86925 1.19458 1.13552 1.03716 0.37626 0.35654 0.42035 1.15928 0.83098 0.84454 0.67108 1.00947 0.99920 1.05436 0.04651 0.05361 0.38445 1.17445 0.81394 0.76884 0.54545 0.81543 1.01385 0.73834 0.05410 0.17171 0.19301 1.17455 0.81374 0.77525 0.49927 0.95500 0.90498 0.69068 -0.01937 -0.18257 0.19373 1.17440 0.81422 0.76825 0.45737 0.97253 0.82552 0.78780 0.12970 0.02070 0.21328 1.17448 0.81396 0.76740 0.55869 0.94180 0.95930 0.67705 0.06893 0.11107 0.19318 1.17425 0.81436 0.73997 0.71418 0.86106 0.85253 0.97972 0.12544 0.12115 0.20995 1.17439 0.81414 0.75860 0.51964 0.91918 0.94716 0.75121 -0.07076 0.12458 0.23347 1.17456 0.81408 0.79819 0.16694 0.84478 0.86181 0.76468 0.15906 0.09617 0.20056 0.49544 0.17458 0.51212 0.22905 0.49986 0.18299 0.50753 0.22523 0.50959 0.24838 0.50646 0.22070 0.50984 0.23915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.366394 -0.350151 -0.053475 -0.289112 0.194737 -0.163779 -0.265861 -0.592614 -0.171610 0.119174 0.329984 0.258828 0.317150 0.267241 0.242034 0.272839 0.251010 0.00000 -5.59115140e+00 -4.84999534e-01 -4.74782562e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.2113 -1.2327 -0.0121 14.2647 -68.9455 -52.7243 -58.7713 -7.3823 -0.2448 -0.0312 -8.7984 7.4227 1.3758 -7.3823 -0.2448 -0.0312 -119.0307 -19.6135 1.1215 -30.1917 0.8571 -0.7047 5.7431 2.4623 -0.4830 -0.4628 -1440.6976 -512.2669 -64.5392 -8.4799 0.9409 -19.3067 -3.1187 -4.4090 1.7798 -326.0453 -234.6382 -109.1480 1.7546 -1.0208 -1.1488 0 -475.5090092 2.77E-9 2.906E-4 -6.5414257,5.518579,1.0228467,-5.488542,-0.1820169,-0.0231751 C01 [X(C7H7N1O2)] -5.5911514 -0.4849995 -0.0047478 @ 0.000132427 0.000085363 -0.000006381 0.000299127 -0.000273943 0.000024178 0.000304523 -0.000077540 0.000079426 0.000024215 0.000162751 -0.000051982 -0.000777512 -0.000191451 -0.000034351 -0.000561092 0.000486123 -0.000045771 0.001089777 0.000520746 -0.000017599 0.000097519 -0.000295350 0.000079207 -0.000573699 -0.000480870 0.000016150 0.000492644 0.000464179 -0.000002141 -0.000085004 -0.000129979 0.000025764 -0.000063427 -0.000188023 0.000016294 -0.000282886 -0.000073569 0.000006894 0.000080777 0.000049212 -0.000098134 -0.000077585 -0.000077978 -0.000082507 -0.000029289 0.000017525 0.000102282 -0.000070514 0.000002805 -0.000011328 130.0804 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000005570 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7312.inp" -scrdir="/scratch/" chk=000005570-Freq.chk nprocshared=8 mem=21GB #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 000005570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000968 0.000284 0.056172 0.015961 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.913858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.4204285844 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.365914 0.000000 4.111576 4.807743 0.000000 2.733513 3.654076 1.378473 0.000000 2.382776 2.387305 2.421928 1.403931 0.000000 4.977448 5.052565 1.381840 2.397100 2.804338 0.000000 3.695569 2.838260 2.801149 2.428805 1.414553 2.436366 0.000000 4.992854 6.119749 1.490805 2.477240 3.779481 2.489330 4.291500 0.000000 4.824731 4.252833 2.413631 2.789786 2.443480 1.400603 1.416372 3.779849 0.000000 1.298193 1.288059 3.821650 2.538642 1.548743 4.351880 2.598474 5.010667 3.886157 0.000000 2.344172 3.963472 2.151597 1.095713 2.154889 3.391674 3.416344 2.687190 3.885489 2.696843 0.000000 6.022055 6.134270 2.110774 3.360835 3.894620 1.091858 3.447107 2.637837 2.195558 5.440895 4.256800 0.000000 4.025942 2.475176 3.895712 3.402718 2.146051 3.452942 1.095824 5.385744 2.220559 2.762014 4.292036 4.394330 0.000000 4.750906 6.203303 2.124586 2.626581 4.005817 3.324213 4.774173 1.100018 4.495899 5.006270 2.440277 3.593350 5.838415 0.000000 5.962611 6.908603 2.132360 3.351268 4.532250 2.611944 4.790993 1.100297 3.997883 5.873486 3.695935 2.327023 5.875356 1.792088 0.000000 5.278860 6.486133 2.133920 2.950622 4.219732 3.037067 4.761246 1.102617 4.275659 5.369140 3.038425 3.120964 5.831217 1.796345 1.799460 0.000000 5.822631 4.947861 3.392415 3.882595 3.446968 2.150396 2.196894 4.638923 1.093366 4.790066 4.978295 2.519690 2.598595 5.428882 4.670693 5.104658 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,7,6,4,5,10,3,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:17O1O1NC3C3C3C3CC3C3HHHHHHH/rB:;;s3;s4;s3;s5;s3;s6s7;s1s2s5;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 2.5536752 0.9662721 0.7042355 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= 2775 NPrTT= 14427 LenC2= 2657 LenP2D= 9761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.66D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.243247850920 -473.284620704553 1.958627146367 -473.906851100572 -0.622230396019 -475.395814415987 -1.488963315415 -475.432137658729 -0.036323242742 -474.211792267860 1.220345390869 -475.435299274296 -1.223507006436 -475.505470633760 -0.070171359464 -475.507801910964 -0.002331277204 -475.508695087755 -0.000893176791 -475.508947286562 -0.000252198807 -475.508981609852 -0.000034323289 -475.508991257716 -0.000009647864 -475.508992818404 -0.000001560688 -475.509001303887 -0.000008485483 -475.509001402475 -0.000000098588 -475.509001328009 0.000000074466 -475.509001415245 -0.000000087236 -475.509001429902 -0.000000014657 -475.509001430622 -0.000000000720 -475.509001430643 -0.000000000022 -475.509001430664 -0.000000000020 -475.509001430664 0.000000000000 -475.509001431 23 4.733105985567e+02 -2.083119339255e+03 6.478793106836e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22506494. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22499422. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 9.31D+02 2.52D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 2.68D+02 5.96D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.49D+00 1.37D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 1.08D-03 4.16D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 2.39D-07 6.94D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 1.70D-11 7.49D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.13D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.098 5.916 102.999 0.431 -0.205 39.759 330.776 27.982 267.255 -0.036 -0.030 58.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT313S 2017-04-14T02:48:19.000+02:00 -18.68169 -18.68101 -14.14662 -10.01311 -9.99705 -9.99495 -9.97195 -9.96089 -9.96029 -9.94972 -0.97914 -0.90339 -0.82798 -0.80281 -0.76143 -0.71594 -0.64471 -0.61840 -0.54277 -0.50241 -0.48924 -0.48324 -0.46543 -0.45169 -0.42181 -0.40127 -0.39942 -0.36707 -0.33559 -0.33230 -0.31010 -0.29627 -0.27086 -0.17288 -0.16001 -0.15219 -0.13362 -0.10208 0.00138 0.01010 0.04142 0.06190 0.08223 0.08917 0.09909 0.10169 0.10912 0.13538 0.15786 0.16762 0.17985 0.20319 0.21274 0.21786 0.24454 0.25236 0.25860 0.26536 0.27961 0.28740 0.30825 0.31159 0.32421 0.34263 0.35145 0.36633 0.36931 0.38589 0.39019 0.40893 0.44384 0.46160 0.47560 0.50960 0.53429 0.56543 0.57416 0.58454 0.60658 0.64820 0.69965 0.74070 0.78568 0.80512 0.82576 0.84041 0.86157 0.87353 0.90285 0.91690 0.93089 0.97022 0.98343 0.99618 1.02336 1.04352 1.10117 1.12155 1.18076 1.28115 1.32498 1.43301 1.63090 1.75181 22.25307 22.43376 22.47771 22.52973 22.55133 22.62253 22.68967 31.39079 41.57194 41.62680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.366368 -0.350159 -0.053432 -0.289103 0.194701 -0.163840 -0.265855 -0.592580 -0.171610 0.119185 0.329977 0.258841 0.317144 0.267228 0.242025 0.272828 0.251017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.366368 -0.350159 -0.053432 0.040875 0.194701 0.095001 0.051289 0.189500 0.079407 0.119185 0.00000 5.56101600e+00 7.55673326e-01 8.31491579e-03 1.40097659e+02 5.91621692e+00 1.02999061e+02 4.31182665e-01 -2.04722256e-01 3.97594984e+01 -62.3995 -48.7169 -7.1942 -0.0009 -0.0002 0.0006 5.7261 8.5866 85.7085 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 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 -61.9844 -48.6235 85.7024 161.9909 202.1604 332.5101 372.8133 405.6817 448.0337 487.1798 537.6327 654.1238 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