Gaussian 09 GINC-KIMIK2078 CBGUSER 000284163 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10743.inp" -scrdir="/scratch/" chk=000284163.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 14 14 14 8 14 13 21 13 6 6 9 8 10 13 11 10 12 15 12 16 17 18 19 20 1.3471 1.4527 1.3791 0.9981 1.212 1.2203 1.2203 1.4688 1.4137 1.413 1.4681 1.4314 1.3924 1.4209 1.1039 1.3729 1.0929 1.0982 1.1002 1.0924 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 13 4 4 5 8 8 10 1 1 7 6 6 10 7 7 9 8 8 12 9 9 11 2 2 3 1 1 1 18 18 19 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 21 5 9 9 10 13 13 7 11 11 10 12 12 9 15 15 12 16 16 11 17 17 3 7 7 18 19 20 19 20 20 122.7234 112.2143 124.9204 117.5077 117.5719 118.0384 125.7421 116.1926 130.3834 109.1161 120.4822 120.0461 119.2282 120.7255 120.9264 119.3755 119.6979 120.4445 117.9062 121.6484 119.324 119.0747 121.6008 118.5537 110.3393 131.0775 109.9289 110.7145 101.1008 111.8262 111.3431 111.4443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 14 14 8 8 8 21 21 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 12 12 6 6 10 10 8 8 16 16 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 8 8 14 14 14 13 13 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 7 11 18 19 20 3 7 10 12 10 12 1 11 1 11 9 15 9 15 2 3 2 3 12 16 12 16 7 15 7 15 11 17 11 17 9 17 9 17 -1.2455 177.1668 67.6893 -56.3606 -174.5581 -1.6058 176.6349 179.2828 -0.8906 -0.7836 179.0431 175.3352 -2.924 -6.6297 175.1111 2.1792 -177.9941 -176.0435 3.7832 149.6675 -32.3826 -32.2653 145.6846 -176.8081 2.8509 1.7886 -178.5524 179.5543 -0.2719 -0.2697 179.9041 179.2359 -0.5114 -0.9386 179.314 0.1777 179.9184 -179.4683 0.2724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4453 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00744 0.00800 0.01238 0.01640 0.01776 0.01910 0.01996 0.02026 0.02068 0.02101 0.02122 0.02222 0.03600 0.04955 0.09435 0.10495 0.10774 0.15699 0.15953 0.15995 0.16017 0.16100 0.16855 0.16988 0.21625 0.22811 0.23984 0.24803 0.24869 0.24987 0.25015 0.25113 0.26398 0.27119 0.32115 0.33465 0.33692 0.33888 0.33953 0.34510 0.34715 0.36745 0.38686 0.39241 0.40020 0.42285 0.45289 0.45607 0.47927 0.48298 0.50373 0.54767 0.77800 0.89231 0.95256 1.00201 RFO step: Lambda=-1.05851745D-07. 1 2 3 0.00125091 0.00000137 0.00000000 0.00000078 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.60865 2.79401 2.65054 1.87988 2.37424 2.44445 2.44214 2.79001 2.71927 2.68466 2.81097 2.69671 2.64871 2.67951 2.06382 2.63811 2.06610 2.06510 2.07785 2.08932 2.07893 2.15095 1.89970 2.16488 2.05442 2.06388 2.06677 2.16189 2.04683 2.23535 1.96493 2.08275 2.08178 2.08203 2.11926 2.10395 2.08905 2.08967 2.12046 2.04434 2.11776 2.06923 2.08747 2.12622 2.11338 1.95279 2.21538 1.92388 1.92937 1.81785 1.91877 1.94789 1.92421 -0.45091 2.67130 1.52066 -0.60427 -2.67084 -0.04320 3.04092 -3.12919 -0.00398 0.01375 3.13896 3.02383 -0.09723 -0.25455 2.90757 0.06278 -3.11313 -2.95107 0.15619 2.81664 -0.38653 -0.46030 2.61972 -3.06050 0.04355 0.06359 -3.11555 3.13267 0.02541 0.00782 -3.09943 3.11484 -0.00281 -0.04351 3.12203 0.00699 3.12408 -3.09548 0.02161 0.00003 0.00001 0.00008 0.00003 -0.00011 -0.00007 -0.00008 -0.00004 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00005 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00002 -0.00007 0.00000 0.00003 0.00000 0.00005 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00023 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00016 -0.00012 0.00020 -0.00018 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00012 -0.00002 0.00013 0.00020 -0.00017 -0.00010 0.00001 0.00006 0.00000 0.00187 0.00153 -0.00242 -0.00245 -0.00231 0.00010 -0.00011 -0.00020 -0.00012 -0.00013 -0.00006 -0.00018 0.00018 0.00009 0.00045 -0.00006 0.00008 -0.00034 -0.00019 -0.00089 -0.00112 -0.00061 -0.00084 0.00014 0.00014 -0.00016 -0.00016 0.00000 -0.00015 -0.00007 -0.00022 0.00002 0.00003 0.00009 0.00010 0.00003 0.00002 0.00002 0.00001 0.00010 0.00014 0.00023 0.00001 -0.00008 -0.00013 -0.00012 0.00005 -0.00006 0.00001 -0.00008 -0.00003 -0.00005 0.00000 0.00003 -0.00006 0.00001 0.00001 -0.00005 -0.00005 0.00007 -0.00010 -0.00009 0.00007 -0.00005 -0.00002 -0.00005 0.00014 -0.00004 0.00011 -0.00018 0.00007 -0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00000 0.00004 -0.00015 0.00003 0.00014 -0.00014 0.00000 0.00005 0.00016 -0.00008 0.00001 0.00014 0.00011 0.00074 0.00063 0.00060 -0.00024 0.00003 -0.00039 -0.00030 -0.00035 -0.00026 0.00022 0.00026 0.00073 0.00077 -0.00005 0.00000 -0.00054 -0.00050 -0.00043 -0.00015 0.00008 0.00036 -0.00029 -0.00017 -0.00032 -0.00020 -0.00002 -0.00007 -0.00012 -0.00016 -0.00003 0.00014 0.00006 0.00023 0.00016 -0.00002 0.00004 -0.00014 0.00008 0.00007 0.00024 0.00005 -0.00008 -0.00008 -0.00007 0.00001 -0.00004 0.00002 -0.00010 -0.00001 -0.00006 -0.00002 0.00002 -0.00006 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00013 -0.00007 0.00003 -0.00003 0.00000 -0.00006 0.00031 -0.00016 0.00031 -0.00037 0.00005 -0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00008 0.00003 0.00005 -0.00027 0.00000 0.00027 0.00005 -0.00017 -0.00006 0.00017 -0.00002 0.00001 0.00201 0.00164 -0.00168 -0.00182 -0.00171 -0.00014 -0.00008 -0.00059 -0.00043 -0.00048 -0.00032 0.00004 0.00043 0.00083 0.00122 -0.00011 0.00008 -0.00088 -0.00069 -0.00132 -0.00127 -0.00053 -0.00049 -0.00015 -0.00003 -0.00048 -0.00036 -0.00003 -0.00021 -0.00019 -0.00038 -0.00002 0.00017 0.00015 0.00033 0.00019 0.00000 0.00006 -0.00013 2.60873 2.79408 2.65077 1.87993 2.37416 2.44437 2.44206 2.79002 2.71922 2.68468 2.81087 2.69671 2.64865 2.67950 2.06384 2.63804 2.06611 2.06511 2.07782 2.08930 2.07895 2.15108 1.89963 2.16492 2.05439 2.06388 2.06671 2.16220 2.04667 2.23566 1.96456 2.08280 2.08174 2.08199 2.11933 2.10396 2.08907 2.08966 2.12050 2.04427 2.11779 2.06915 2.08750 2.12627 2.11310 1.95279 2.21565 1.92393 1.92920 1.81779 1.91894 1.94787 1.92422 -0.44891 2.67293 1.51897 -0.60609 -2.67255 -0.04335 3.04084 -3.12978 -0.00441 0.01327 3.13864 3.02387 -0.09680 -0.25373 2.90879 0.06268 -3.11305 -2.95195 0.15550 2.81532 -0.38780 -0.46083 2.61923 -3.06065 0.04352 0.06310 -3.11590 3.13264 0.02520 0.00763 -3.09981 3.11482 -0.00264 -0.04336 3.12236 0.00718 3.12409 -3.09542 0.02148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000026 0.004467 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 14 14 14 8 14 13 21 13 6 6 9 8 10 13 11 10 12 15 12 16 17 18 19 20 1.3804 1.4785 1.4026 0.9948 1.2564 1.2935 1.2923 1.4764 1.439 1.4207 1.4875 1.427 1.4016 1.4179 1.0921 1.396 1.0933 1.0928 1.0996 1.1056 1.1001 -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 = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 8 13 4 4 5 8 8 10 1 1 7 6 6 10 7 7 9 8 8 12 9 9 11 2 2 3 1 1 1 18 18 19 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 21 5 9 9 10 13 13 7 11 11 10 12 12 9 15 15 12 16 16 11 17 17 3 7 7 18 19 20 19 20 20 123.2403 108.8446 124.0386 117.7098 118.2516 118.4172 123.8674 117.2748 128.0761 112.5821 119.3328 119.277 119.2915 121.4246 120.5477 119.6939 119.7293 121.4934 117.1323 121.3385 118.5582 119.6034 121.8236 121.0875 111.8864 126.932 110.23 110.5448 104.1552 109.9372 111.6057 110.2494 -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 = 0.0|-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 = 0.0|-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 D31 D32 D33 D34 D35 D36 D37 D38 14 14 8 8 8 21 21 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 12 12 6 6 10 10 8 8 16 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 8 8 14 14 14 13 13 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 7 11 18 19 20 3 7 10 12 10 12 1 11 1 11 9 15 9 15 2 3 2 3 12 16 12 16 7 15 7 15 11 17 11 17 9 17 9 -25.8353 153.054 87.1271 -34.6222 -153.0278 -2.4754 174.232 -179.2892 -0.2282 0.7879 179.8489 173.2526 -5.5711 -14.5848 166.5915 3.5972 -178.3694 -169.0841 8.9493 161.3815 -22.1463 -26.3733 150.0989 -175.3538 2.4952 3.6433 -178.5077 179.4885 1.4558 0.4482 -177.5845 178.467 -0.1611 -2.4928 178.8791 0.4007 178.9969 -177.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.363819 0.000000 3.298413 2.229027 0.000000 6.197605 6.094506 7.065451 0.000000 6.294798 4.696234 6.106022 2.164080 0.000000 5.588462 4.923466 6.017888 1.220338 1.220291 0.000000 2.506217 2.337703 2.441847 4.742689 4.146154 3.783298 0.000000 1.347123 3.638857 3.151304 4.944091 4.949494 4.262782 1.413717 0.000000 4.122534 4.041526 4.798158 2.302650 2.303384 1.468767 2.440870 2.794071 0.000000 3.723748 2.667952 3.563353 3.561454 2.733615 2.478733 1.413023 2.423477 1.392424 0.000000 2.264187 4.767697 4.535094 4.102138 4.713103 3.747343 2.469910 1.431385 2.411341 2.804773 0.000000 3.553169 4.930448 5.201081 2.730831 3.581717 2.492864 2.844628 2.434166 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13226 0.85939 0.94492 0.88060 0.99486 1.19952 1.26631 0.13032 0.37338 0.44415 1.13230 0.85946 0.94877 0.88307 1.21150 1.02765 1.22745 0.42754 0.24344 0.46746 1.13243 0.85922 0.96949 0.85032 1.07280 1.26821 1.07641 0.20277 0.43584 0.36189 1.13259 0.85894 0.98135 0.90584 1.13042 1.17397 1.04770 0.28891 0.31444 0.35431 1.13259 0.85894 0.98152 0.90508 1.36891 0.92890 1.05424 0.43021 0.17024 0.35645 1.15948 0.83053 0.90053 0.55541 1.02517 0.97683 0.98672 0.17395 0.06723 0.29197 1.17419 0.81399 0.74561 0.40433 0.91039 0.89282 0.86374 -0.12089 -0.13915 0.26014 1.17444 0.81380 0.78099 0.32611 0.82539 0.93067 0.78307 -0.01313 0.02210 0.17294 1.17430 0.81397 0.76232 0.35586 0.80842 0.92941 0.86839 -0.06329 -0.23951 0.22669 1.17438 0.81391 0.75441 0.61274 0.90627 0.98090 0.72553 0.10482 0.18036 0.18417 1.17433 0.81404 0.75222 0.54896 0.90951 0.94348 0.78422 -0.00009 0.15702 0.23189 1.17439 0.81402 0.75757 0.55003 0.96196 0.92135 0.73531 0.13864 0.08830 0.20798 1.17451 0.81384 0.80423 0.20581 0.88808 0.84352 0.76135 0.12866 0.12758 0.14307 1.17434 0.81422 0.75437 0.69594 0.71363 0.95714 0.97609 0.07915 0.17163 0.19173 0.49734 0.18503 0.50906 0.22017 0.50487 0.20738 0.50519 0.21384 0.51768 0.25607 0.51476 0.25245 0.46759 0.14187 -4.9155 1.0776 -1.2327 5.1810 -93.6379 -72.4757 -79.3419 4.9826 3.6041 1.7588 -11.8194 9.3428 2.4766 4.9826 3.6041 1.7588 -92.7987 -36.5227 25.9714 -21.1669 15.0193 -15.7999 -1.3134 -10.4583 2.2785 -4.7116 -2840.9423 -850.5182 -151.1635 -11.3837 -129.5314 150.1978 14.2945 -135.2681 -25.3239 -572.7870 -422.6177 -192.4946 4.9035 -18.1282 14.6395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.437556 0.000000 3.138506 2.316389 0.000000 6.332392 6.248334 7.162264 0.000000 6.408803 4.741506 6.230027 2.283596 0.000000 5.661695 4.992216 6.072902 1.293547 1.292323 0.000000 2.535022 2.394874 2.457047 4.822756 4.195521 3.795335 0.000000 1.380438 3.738670 3.079168 5.030860 5.036111 4.295722 1.438975 0.000000 4.187526 4.125275 4.824852 2.372582 2.378269 1.476410 2.450915 2.819516 0.000000 3.773351 2.725165 3.629570 3.639001 2.774896 2.483621 1.420659 2.456549 1.401637 0.000000 2.335592 4.862159 4.442935 4.167908 4.796767 3.768423 2.473663 1.427039 2.419095 2.816745 0.000000 3.644594 5.034194 5.170559 2.773143 3.657789 2.497758 2.863023 2.463079 1.417938 2.459174 1.396025 0.000000 3.136595 1.402604 1.256393 6.100870 5.058770 4.957915 1.487500 2.582433 3.776476 2.483493 3.855607 4.334551 0.000000 1.478525 4.296188 2.832522 7.466425 7.224989 6.658741 3.125197 2.515793 5.210243 4.494248 3.697543 4.909336 3.118320 0.000000 4.691899 2.347450 3.874617 3.969926 2.435831 2.686914 2.179031 3.450489 2.162302 1.092127 3.908608 3.442709 2.675279 5.213111 0.000000 2.474670 5.831630 5.129439 4.851373 5.780593 4.667938 3.446863 2.157519 3.424834 3.909340 1.093333 2.175298 4.724761 3.883528 5.001381 0.000000 4.513981 6.088566 6.243096 2.434392 3.984614 2.701280 3.955467 3.462433 2.176164 3.440077 2.179911 1.092806 5.424170 5.838108 4.330664 2.540988 0.000000 2.125878 4.081772 2.182071 7.968090 7.527532 7.072273 3.335534 3.019691 5.639634 4.753959 4.322764 5.482256 2.888493 1.099551 5.344611 4.592583 6.462571 0.000000 2.134429 3.824971 2.939390 7.283685 6.859884 6.406077 2.972548 2.705338 5.035418 4.222547 3.907760 4.934169 2.915304 1.105621 4.826465 4.265364 5.895632 1.805681 0.000000 2.047401 5.374512 3.861907 8.194885 8.147132 7.491782 4.138784 3.307182 6.039825 5.465889 4.247327 5.549327 4.218273 1.100123 6.240538 4.163906 6.371317 1.819369 1.809591 0.000000 5.028929 0.994790 2.376864 7.183802 5.583948 5.917728 3.250933 4.511493 5.082221 3.681933 5.719863 5.970453 1.964249 4.682719 3.243738 6.646398 7.032098 4.264058 4.255063 5.733840 0.000000 1.2006145 0.4470643 0.3349614 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4438 LenP2D= 15457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.573958911088 -738.512890420468 0.061068490620 -738.842207075342 -0.329316654874 -738.859101412081 -0.016894336739 -738.924054840270 -0.064953428189 -738.928554661691 -0.004499821420 -738.928844310737 -0.000289649046 -738.929249092390 -0.000404781652 -738.929281810848 -0.000032718459 -738.929286634801 -0.000004823952 -738.929321336928 -0.000034702127 -738.929321257938 0.000000078990 -738.929321475659 -0.000000217721 -738.929321513255 -0.000000037596 -738.929321521432 -0.000000008177 -738.929321522678 -0.000000001245 -738.929321522973 -0.000000000295 -738.929321523000 -0.000000000028 -738.929321523007 -0.000000000007 -738.929321523 19 7.367828256419e+02 -3.487700259787e+03 1.133877528714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93391329e+00 4.23951839e-01 -4.84975531e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013047850 0.007783796 -0.000290122 0.015684059 -0.021923883 -0.016174156 -0.061781935 0.004641934 0.031170099 0.071522790 0.066618741 0.012027735 0.011474844 -0.097521426 -0.004595421 -0.067027374 0.023130340 -0.005818954 0.004196647 0.000019636 0.000234539 0.017730638 0.015221228 0.006361325 -0.012552023 0.010198769 -0.000839296 0.008949767 -0.012617253 -0.000834335 -0.006356652 -0.001668825 -0.000422312 0.021889825 -0.001479254 0.003056986 0.037189673 -0.011218330 -0.018317973 -0.012920239 0.014959208 0.005107852 -0.000933427 0.007952993 0.000553089 -0.001475730 -0.000760411 -0.000822603 -0.002147432 -0.002221511 -0.000529034 -0.002537399 -0.000396718 -0.004560477 -0.002480165 -0.003961174 -0.005162147 -0.006101485 -0.002841441 -0.003250398 0.000723470 0.006083581 0.003105601 0.097521426 0.023438776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.953798890243 -738.953821946920 -0.000023056677 -738.953818758906 0.000003188014 -738.953822322112 -0.000003563206 -738.953822330710 -0.000000008598 -738.953822431917 -0.000000101207 -738.953822445752 -0.000000013835 -738.953822445955 -0.000000000203 -738.953822445949 0.000000000005 -738.953822445957 -0.000000000007 -738.953822446 10 7.357716652140e+02 -3.458647171755e+03 1.120058948301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831370 -18.829614 -18.801322 -18.801140 -18.789431 -14.213117 -10.065222 -10.019359 -9.982281 -9.967140 -9.966544 -9.954763 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85941 0.94375 0.89351 1.00412 1.22498 1.20753 0.17000 0.40070 0.40825 1.13236 0.85939 0.95275 0.89486 1.19705 1.01226 1.23706 0.42219 0.23893 0.48013 1.13253 0.85915 0.97442 0.86635 1.05336 1.27785 1.04443 0.23009 0.45275 0.35979 1.13276 0.85883 0.99110 0.93038 1.10812 1.13628 1.04100 0.31162 0.33117 0.36938 1.13276 0.85882 0.99145 0.92952 1.36278 0.88345 1.03937 0.44866 0.19418 0.36648 1.15966 0.83047 0.89413 0.64581 0.99712 0.95001 0.96263 0.16364 0.07330 0.30333 1.17426 0.81399 0.74629 0.43887 0.90332 0.88332 0.84611 -0.11739 -0.13382 0.26263 1.17451 0.81385 0.77879 0.34942 0.80593 0.92003 0.78256 -0.01936 0.02725 0.16973 1.17434 0.81399 0.76374 0.35751 0.79677 0.92963 0.86427 -0.09057 -0.22607 0.21146 1.17439 0.81391 0.75577 0.61316 0.90521 0.97839 0.72516 0.10324 0.18357 0.18518 1.17435 0.81407 0.75251 0.55601 0.90374 0.94015 0.78276 -0.00808 0.15768 0.23354 1.17440 0.81403 0.75871 0.55913 0.95728 0.91507 0.73591 0.13906 0.09065 0.20461 1.17462 0.81388 0.80301 0.24710 0.86985 0.82676 0.74891 0.12570 0.12149 0.14850 1.17437 0.81430 0.75212 0.70119 0.77992 0.96996 0.87860 0.10949 0.19385 0.15009 0.50125 0.17131 0.50845 0.22159 0.50560 0.20103 0.50547 0.20613 0.51167 0.26677 0.51281 0.24641 0.47069 0.13766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.244559 -0.426973 -0.250718 -0.210634 -0.207479 0.019877 0.182404 0.197301 0.404918 -0.437971 -0.306745 -0.348872 0.120167 -0.523883 0.327443 0.269964 0.293368 0.288400 0.221563 0.240781 0.391648 0.00000 -1.97396590e+00 4.71776843e-01 -5.82792465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0173 1.1991 -1.4813 5.3671 -95.6305 -71.5258 -79.8763 5.6541 7.4989 -0.5275 -13.2863 10.8184 2.4679 5.6541 7.4989 -0.5275 -104.2268 -34.8782 19.3022 -24.3915 12.4911 -19.0801 0.4196 -5.9463 5.4974 -0.4772 -2943.2296 -854.4364 -152.0069 -0.5580 -18.5851 150.4491 -14.2805 -81.1979 -41.1246 -575.3700 -441.4619 -198.4316 -21.7142 5.9806 4.6324 0 -738.9538224 5.131E-9 3.782E-5 -9.8780584,8.0432233,1.8348351,4.2037159,5.575227,-0.3921872 C01 [X(C8H7N1O5)] -1.9739659 0.4717768 -0.5827925 @ 0.000011701 0.000075514 0.000014622 0.000009031 -0.000061125 -0.000032946 0.000088403 -0.000059816 -0.000053618 -0.000050765 -0.000048079 -0.000023686 -0.000005207 0.000077974 0.000005845 0.000022865 -0.000015127 0.000012061 -0.000043109 -0.000001544 0.000025890 0.000059237 -0.000076880 -0.000005275 0.000007471 0.000001457 -0.000009352 -0.000005070 0.000001672 0.000009481 -0.000015079 -0.000010977 -0.000015276 -0.000017841 0.000005092 0.000013494 -0.000034718 0.000158517 0.000045765 -0.000035713 -0.000076790 -0.000021365 0.000005208 -0.000009355 -0.000007178 -0.000002950 0.000004500 -0.000000797 0.000003296 0.000001989 -0.000003365 0.000002650 0.000022667 0.000018503 0.000017362 0.000019269 0.000012666 -0.000000116 0.000013350 0.000009353 -0.000016653 -0.000022308 0.000005178 190.08929999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000284163 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11489.inp" -scrdir="/scratch/" chk=000284163-Freq.chk nprocshared=4 mem=3GB #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 000284163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 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| 0.000174 0.000046 0.012055 0.004575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.8627000731 154 364 154 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.437556 0.000000 3.138505 2.316389 0.000000 6.332393 6.248334 7.162264 0.000000 6.408804 4.741506 6.230027 2.283596 0.000000 5.661695 4.992216 6.072902 1.293547 1.292323 0.000000 2.535022 2.394874 2.457047 4.822757 4.195522 3.795336 0.000000 1.380439 3.738670 3.079168 5.030860 5.036112 4.295722 1.438975 0.000000 4.187526 4.125275 4.824852 2.372582 2.378269 1.476410 2.450916 2.819516 0.000000 3.773351 2.725165 3.629570 3.639001 2.774896 2.483621 1.420660 2.456549 1.401637 0.000000 2.335592 4.862158 4.442935 4.167909 4.796768 3.768423 2.473663 1.427039 2.419095 2.816745 0.000000 3.644595 5.034193 5.170559 2.773143 3.657789 2.497757 2.863023 2.463079 1.417937 2.459174 1.396026 0.000000 3.136595 1.402605 1.256393 6.100870 5.058770 4.957915 1.487500 2.582433 3.776476 2.483494 3.855607 4.334551 0.000000 1.478525 4.296188 2.832522 7.466425 7.224990 6.658741 3.125197 2.515793 5.210244 4.494248 3.697543 4.909337 3.118320 0.000000 4.691899 2.347450 3.874618 3.969926 2.435832 2.686914 2.179031 3.450488 2.162302 1.092127 3.908608 3.442708 2.675280 5.213112 0.000000 2.474671 5.831630 5.129439 4.851373 5.780593 4.667938 3.446863 2.157519 3.424834 3.909340 1.093332 2.175298 4.724761 3.883528 5.001380 0.000000 4.513982 6.088566 6.243097 2.434392 3.984615 2.701280 3.955468 3.462433 2.176164 3.440077 2.179912 1.092807 5.424170 5.838109 4.330664 2.540989 0.000000 2.125878 4.081772 2.182071 7.968090 7.527533 7.072273 3.335534 3.019691 5.639634 4.753959 4.322764 5.482256 2.888493 1.099551 5.344611 4.592583 6.462571 0.000000 2.134429 3.824971 2.939390 7.283685 6.859884 6.406077 2.972548 2.705338 5.035418 4.222547 3.907760 4.934169 2.915304 1.105622 4.826464 4.265364 5.895633 1.805682 0.000000 2.047401 5.374512 3.861906 8.194886 8.147133 7.491782 4.138784 3.307183 6.039825 5.465889 4.247326 5.549328 4.218272 1.100122 6.240538 4.163906 6.371318 1.819368 1.809591 0.000000 5.028928 0.994790 2.376864 7.183802 5.583949 5.917729 3.250934 4.511493 5.082222 3.681934 5.719863 5.970453 1.964249 4.682719 3.243738 6.646398 7.032099 4.264058 4.255063 5.733839 0.000000 C8H7NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s1s7;s6;s7s9;s8;s9s11;s2s3s7;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2006146 0.4470642 0.3349614 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= 4851 NPrTT= 25515 LenC2= 4438 LenP2D= 15457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.574872810307 -738.571455042860 0.003417767447 -736.272217007918 2.299238034942 -738.662137774984 -2.389920767066 -738.863157827425 -0.201020052441 -738.510443193711 0.352714633714 -738.890515930828 -0.380072737117 -738.947387306142 -0.056871375314 -738.951129756857 -0.003742450715 -738.953737172628 -0.002607415771 -738.953800405938 -0.000063233310 -738.953806982729 -0.000006576790 -738.953820785084 -0.000013802356 -738.953816391748 0.000004393337 -738.953821142334 -0.000004750586 -738.953821320811 -0.000000178478 -738.953821414221 -0.000000093410 -738.953821434744 -0.000000020523 -738.953821437917 -0.000000003173 -738.953821438126 -0.000000000208 -738.953821438159 -0.000000000033 -738.953821438169 -0.000000000010 -738.953821438 22 7.357716422987e+02 -3.458647074617e+03 1.120058910807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 6.74D+02 1.94D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 4.96D+02 5.81D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.28D+00 1.06D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.39D-03 3.75D-03. 56 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 3.49D-07 6.31D-05. 15 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 3.08D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 7.04D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.948 2.644 129.392 1.404 4.125 51.858 409.819 11.555 319.375 17.071 22.874 84.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785S 2018-03-30T05:20:30.000+02:00 -18.83136 -18.82961 -18.80132 -18.80114 -18.78943 -14.21312 -10.06522 -10.01936 -9.98229 -9.96714 -9.96655 -9.95477 -9.95318 -9.94407 -1.11033 -1.03969 -1.00565 -0.95786 -0.95489 -0.83178 -0.75814 -0.73900 -0.68653 -0.64098 -0.62361 -0.59056 -0.53886 -0.51415 -0.49137 -0.47867 -0.47165 -0.46925 -0.44359 -0.43856 -0.43097 -0.42442 -0.41396 -0.40841 -0.39612 -0.36913 -0.36120 -0.35862 -0.32361 -0.30453 -0.29197 -0.27572 -0.26728 -0.26085 -0.25558 -0.24012 -0.23715 -0.13972 -0.11255 -0.06193 -0.02831 0.01415 0.02253 0.05538 0.07174 0.08188 0.10115 0.11863 0.13458 0.13725 0.13851 0.15296 0.15563 0.17084 0.17673 0.19387 0.20353 0.20946 0.22613 0.23807 0.24088 0.25209 0.27532 0.27863 0.28999 0.30925 0.31306 0.31811 0.32786 0.33555 0.35697 0.35775 0.37187 0.38464 0.39057 0.39779 0.40587 0.41280 0.44155 0.45433 0.47528 0.48819 0.49675 0.53023 0.53290 0.55556 0.56900 0.58815 0.60160 0.61222 0.63665 0.65858 0.67262 0.68170 0.69313 0.72045 0.72755 0.76603 0.77083 0.80421 0.81448 0.83735 0.84252 0.87272 0.87902 0.88719 0.91417 0.94398 0.98106 1.00675 1.03751 1.06142 1.06745 1.09912 1.12782 1.13878 1.15746 1.21600 1.30361 1.36530 1.41140 1.53839 1.55340 1.68787 1.73476 1.75111 22.21101 22.45375 22.49653 22.52467 22.55075 22.62218 22.66895 22.73421 31.34188 41.42971 41.44618 41.51998 41.52270 41.55576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.244555 -0.426996 -0.250743 -0.210638 -0.207473 0.019892 0.182232 0.197457 0.404830 -0.437863 -0.306777 -0.348844 0.120243 -0.523900 0.327407 0.269976 0.293373 0.288398 0.221561 0.240787 0.391634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.244555 -0.035363 -0.250743 -0.210638 -0.207473 0.019892 0.182232 0.197457 0.404830 -0.110456 -0.036801 -0.055471 0.120243 0.226845 0.00000 -2.02350332e+00 -3.54234120e-01 4.88975560e-01 1.85947532e+02 2.64407404e+00 1.29392379e+02 1.40447159e+00 4.12537305e+00 5.18577750e+01 -7.4258 -0.0006 -0.0001 0.0007 2.3017 10.2680 52.8014 60.8401 83.8939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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