Gaussian 09 GINC-KIMIK2031 CBGUSER 000239511 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.124 0 1 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19844.inp" -scrdir="/scratch/" chk=000239511.chk nprocshared=4 mem=7GB #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 000239511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 9 5 9 8 4 14 8 13 6 8 7 10 9 11 12 1.7306 1.7245 1.2166 1.4099 1.0207 1.4409 1.0228 1.3722 1.4606 1.436 1.0828 1.3688 1.0823 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 8 1 1 6 5 5 7 6 6 9 2 2 4 1 1 7 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 14 8 13 13 6 8 8 7 10 10 9 11 11 4 5 5 7 12 12 92.8855 105.117 112.543 103.761 118.9263 110.6034 117.3792 132.006 112.6691 125.1725 122.154 113.1885 122.0076 124.8037 119.1898 124.6311 115.7919 110.6461 121.7274 127.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 14 14 3 3 13 13 1 1 8 8 1 1 6 6 5 5 10 10 6 6 11 11 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 9 9 4 4 8 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 6 8 7 12 8 13 2 5 2 5 7 10 7 10 2 4 2 4 9 11 9 11 1 12 1 12 0.8186 179.7371 -0.7073 179.4757 -56.6697 173.4764 22.3308 -164.4811 143.9086 -42.9033 -0.7179 178.5232 -179.4255 -0.1845 -14.9064 172.323 163.7312 -9.0393 0.196 -179.9212 -179.0712 0.8116 0.4228 -179.7738 -179.4562 0.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2212 LenP2D= 7888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.74D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01139 0.01311 0.01662 0.01739 0.01938 0.02066 0.02153 0.02244 0.02614 0.05183 0.14575 0.15682 0.15958 0.16008 0.17368 0.21252 0.22303 0.22658 0.24569 0.24857 0.25110 0.26552 0.31910 0.35376 0.35703 0.36018 0.36467 0.37304 0.39699 0.41133 0.43877 0.44512 0.47396 0.53334 0.91117 RFO step: Lambda=-3.20936399D-05 EMin= 8.56006845D-03 1 2 3 0.00329563 0.00003274 0.00000000 0.00002799 0.00002034 0.00002034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.41010 3.37788 2.42823 2.71780 1.92314 2.61590 1.92530 2.63461 2.77407 2.71711 2.06661 2.62385 2.06384 2.05697 1.56778 1.75549 2.02985 1.95177 2.24174 1.94293 2.05703 2.28317 1.98032 2.15672 2.14549 1.97275 2.15779 2.15260 2.05501 2.18136 2.04654 1.96089 2.07526 2.24698 0.01303 -3.13844 -0.01079 3.14122 -0.05510 -2.86370 0.05776 -3.10750 2.80153 -0.36374 -0.01233 3.09124 3.14080 -0.03881 -0.28667 2.88049 2.84275 -0.27327 0.00422 3.13635 -3.09963 0.03249 0.00603 3.13593 -3.12613 0.00377 -0.00005 -0.00002 0.00105 -0.00037 -0.00120 -0.00113 -0.00017 0.00051 0.00035 0.00007 0.00010 0.00036 0.00007 0.00017 0.00012 -0.00054 0.00014 -0.00010 0.00004 -0.00005 0.00039 -0.00034 -0.00004 -0.00001 0.00005 -0.00004 0.00010 -0.00006 0.00034 0.00009 -0.00042 0.00000 0.00013 -0.00013 -0.00009 -0.00009 0.00011 0.00004 0.00004 -0.00016 -0.00011 0.00004 0.00010 0.00025 0.00006 0.00003 0.00005 0.00002 0.00003 -0.00013 0.00004 -0.00012 0.00003 -0.00003 0.00006 0.00000 -0.00010 -0.00002 -0.00005 0.00003 0.00033 0.00024 0.00005 0.00032 -0.00040 -0.00026 0.00001 0.00007 0.00017 0.00002 0.00005 0.00001 0.00003 0.00008 0.00003 -0.00022 0.00022 -0.00011 -0.00037 -0.00014 0.00012 0.00002 0.00011 -0.00015 0.00004 0.00006 0.00014 -0.00020 0.00022 0.00002 -0.00023 -0.00007 0.00000 0.00007 0.00040 0.00017 -0.00032 -0.00026 -0.00226 -0.00147 -0.00078 -0.00065 -0.00165 -0.00152 -0.00039 -0.00036 -0.00012 -0.00009 0.00059 0.00045 0.00031 0.00016 0.00015 0.00016 0.00013 0.00014 0.00016 0.00010 0.00015 0.00008 -0.00052 -0.00024 0.00173 -0.00169 -0.00220 -0.00536 -0.00081 0.00094 0.00075 0.00015 0.00030 0.00049 0.00016 0.00048 0.00055 -0.00454 0.00178 0.00200 0.00425 -0.00030 0.00175 -0.00145 0.00003 -0.00024 0.00014 -0.00001 0.00061 -0.00062 0.00022 0.00051 -0.00055 -0.00019 0.00096 -0.00073 -0.00498 -0.00487 0.00594 0.00224 0.01701 -0.00527 -0.01035 -0.00242 0.01564 0.02357 0.00294 0.00121 0.00279 0.00107 -0.00095 -0.00950 -0.00081 -0.00936 0.00161 -0.00151 0.00334 0.00021 -0.00548 -0.00131 -0.00237 0.00180 -0.00019 0.00000 0.00179 -0.00137 -0.00260 -0.00562 -0.00080 0.00101 0.00092 0.00018 0.00034 0.00049 0.00019 0.00055 0.00058 -0.00476 0.00191 0.00179 0.00379 -0.00045 0.00187 -0.00143 0.00014 -0.00039 0.00019 0.00005 0.00074 -0.00082 0.00042 0.00052 -0.00080 -0.00026 0.00096 -0.00066 -0.00458 -0.00471 0.00563 0.00198 0.01474 -0.00674 -0.01114 -0.00309 0.01401 0.02206 0.00256 0.00086 0.00267 0.00097 -0.00036 -0.00906 -0.00050 -0.00920 0.00176 -0.00135 0.00347 0.00035 -0.00532 -0.00121 -0.00222 0.00188 3.40991 3.37788 2.43002 2.71643 1.92054 2.61027 1.92450 2.63562 2.77498 2.71729 2.06696 2.62435 2.06403 2.05752 1.56836 1.75074 2.03176 1.95356 2.24553 1.94248 2.05890 2.28174 1.98046 2.15633 2.14568 1.97280 2.15854 2.15178 2.05543 2.18189 2.04574 1.96063 2.07622 2.24631 0.00845 3.14003 -0.00517 -3.13999 -0.04037 -2.87044 0.04662 -3.11059 2.81554 -0.34167 -0.00978 3.09210 -3.13971 -0.03783 -0.28703 2.87143 2.84225 -0.28247 0.00598 3.13499 -3.09617 0.03284 0.00071 3.13471 -3.12835 0.00565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001197 0.000309 0.009253 0.003294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.651224e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 9 5 9 8 4 14 8 13 6 8 7 10 9 11 12 1.8045 1.7875 1.285 1.4382 1.0177 1.3843 1.0188 1.3942 1.468 1.4378 1.0936 1.3885 1.0921 1.0885 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 4 3 3 8 1 1 6 5 5 7 6 6 9 2 2 4 1 1 7 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 14 8 13 13 6 8 8 7 10 10 9 11 11 4 5 5 7 12 12 89.8273 100.5822 116.3019 111.8284 128.4422 111.3217 117.8591 130.8162 113.4639 123.5708 122.9276 113.0302 123.6325 123.3349 117.7435 124.9829 117.2581 112.3506 118.9039 128.7423 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 9 9 5 5 14 14 3 3 13 13 1 1 8 8 1 1 6 6 5 5 10 10 6 6 11 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 9 9 4 4 8 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 6 8 7 12 8 13 2 5 2 5 7 10 7 10 2 4 2 4 9 11 9 11 1 12 1 0.7466 180.1805 -0.6183 -180.0212 -3.1572 -164.0781 3.3094 -178.0467 160.5156 -20.8405 -0.7066 177.1151 -180.0452 -2.2235 -16.4252 165.0397 162.8779 -15.6572 0.2418 179.6994 -177.5959 1.8617 0.3455 179.6753 -179.114 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.013345 0.000000 5.068801 2.625802 0.000000 4.038671 2.294871 1.409933 0.000000 1.730640 2.373395 3.684261 2.457846 0.000000 2.559218 3.664451 4.406323 3.024082 1.372247 0.000000 2.551859 4.681822 5.785959 4.427952 2.337531 1.435991 0.000000 2.730060 1.216610 2.371078 1.440949 1.460561 2.588208 3.773293 0.000000 1.724458 4.526315 6.174346 4.929606 2.503864 2.341724 1.368815 3.912981 0.000000 3.613876 4.160023 4.263504 2.884743 2.183403 1.082772 2.211207 2.980121 3.352424 0.000000 3.604653 5.710133 6.594244 5.210842 3.348691 2.209263 1.082266 4.738801 2.176247 2.585907 0.000000 2.468599 5.438768 7.219033 5.997957 3.558104 3.383873 2.200068 4.931676 1.078746 4.347735 2.645346 0.000000 4.366376 3.140373 1.928750 1.022794 2.723404 2.924978 4.314483 2.132638 4.996993 2.568052 4.968017 6.060873 0.000000 5.151736 2.347871 1.020745 1.944346 3.929618 4.809875 6.148638 2.503498 6.407543 4.776179 7.016892 7.426297 2.754525 0.000000 3.5561065 0.8778231 0.7117548 -9.94993 -9.94185 -9.93054 -9.92510 -7.73782 -5.75946 -5.75369 -5.74969 -1.02992 -0.97813 -0.84921 -0.78477 -0.69850 -0.69653 -0.59615 -0.54702 -0.52613 -0.49668 -0.47614 -0.42700 -0.41326 -0.38437 -0.38011 -0.37126 -0.36329 -0.34427 -0.32045 -0.29911 -0.24683 -0.24491 -0.23387 -0.20130 -0.09161 -0.02098 0.00696 0.01774 0.03842 0.05560 0.06168 0.09167 0.11026 0.12878 0.14141 0.18900 0.21767 0.22860 0.25207 0.26369 0.27055 0.28440 0.29586 0.32773 0.33942 0.34756 0.37984 0.38883 0.39303 0.40613 0.42504 0.43336 0.45183 0.47629 0.51079 0.53359 0.54043 0.56168 0.58390 0.60065 0.62370 0.64776 0.66345 0.68692 0.71129 0.75513 0.78443 0.79982 0.82397 0.85623 0.89377 0.90310 0.92723 0.97967 1.01627 1.04079 1.12797 1.21325 1.31075 1.35155 1.60030 1.65953 5.07214 5.11167 5.23551 7.41823 22.28919 22.43917 22.55568 22.63145 22.72027 31.42070 41.43472 41.53345 191.68505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.13335 -18.81050 -18.76051 -14.07483 -10.02090 -9.94993 -9.94185 -9.93054 -9.92510 -7.73782 -5.75946 -5.75369 -5.74969 -1.02992 -0.97813 -0.84921 -0.78477 -0.69850 -0.69653 -0.59615 -0.54702 -0.52613 -0.49668 -0.47614 -0.42700 -0.41326 -0.38437 -0.38011 -0.37126 -0.36329 -0.34427 -0.32045 -0.29911 -0.24683 -0.24491 -0.23387 -0.20130 -0.09161 -0.02098 0.00696 0.01774 0.03842 0.05560 0.06168 0.09167 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-0.02490 -0.00286 0.00918 0.03201 -0.03113 -0.00468 0.03012 -0.10961 0.04324 -0.02459 0.02528 0.03127 -0.03287 0.02787 0.06211 0.00103 -0.05195 0.01089 -0.04216 -0.02898 0.03710 -0.00835 0.08659 0.39821 0.47249 0.52723 0.09292 0.64537 0.95514 0.04018 0.01076 -0.11273 -0.47977 0.05784 0.39445 0.09238 -0.01335 0.37278 -0.05557 0.12414 0.20817 0.15105 0.13041 0.06788 0.02804 -0.19992 -0.23710 0.01411 0.04658 -0.02236 -0.12634 -0.09911 -0.06725 0.10945 0.07675 -0.07140 0.00222 -0.03401 -0.01947 -0.02750 -0.06326 -0.56586 0.41832 -0.68038 0.92587 -1.12504 -0.61757 -0.32268 -0.26569 -0.13321 -1.07666 0.02026 0.63048 0.15525 -0.04984 0.06348 -0.02461 0.19743 0.04643 -0.00681 -0.00197 0.04065 -0.05829 -0.02803 -0.01921 -0.04129 -0.04313 0.01976 -0.00317 -0.03390 0.01152 -0.01164 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74104 1.22734 0.97763 1.00710 1.10113 0.83024 1.79143 1.80058 1.80533 0.21102 0.20930 0.20929 0.62190 0.74409 0.79447 0.26063 0.48985 0.78972 1.13245 0.85924 0.97146 0.84396 1.27294 1.10821 1.02782 0.40435 0.24832 0.36530 1.13249 0.85926 0.96361 0.92637 0.92084 1.25462 1.21332 0.25945 0.42756 0.43819 1.15951 0.83072 0.86298 0.76147 0.79935 1.00853 1.17599 0.06954 0.19582 0.43082 1.17426 0.81400 0.74683 0.62619 0.90619 0.88558 0.86869 -0.00422 -0.03991 0.30789 1.17435 0.81412 0.75270 0.50821 0.90748 0.93668 0.78660 0.06857 0.09709 0.22233 1.17438 0.81420 0.75953 0.44138 0.91400 0.92176 0.79210 0.06024 0.03020 0.23218 1.17445 0.81397 0.79585 0.18230 0.91111 0.84373 0.77165 0.03163 0.06262 0.14935 1.17434 0.81418 0.76193 0.61714 0.91750 0.90952 0.82083 0.15420 0.06857 0.29625 0.51561 0.21878 0.51541 0.22917 0.50943 0.20841 0.49788 0.18711 0.46188 0.15503 2.6287 2.5843 0.2763 3.6967 -53.6441 -58.3641 -61.0804 -1.0673 2.7344 0.5097 4.0521 -0.6679 -3.3843 -1.0673 2.7344 0.5097 2.1198 27.7976 9.0321 2.2671 -6.5913 -8.5111 -17.6956 2.1065 7.9531 -3.2191 -1282.1238 -397.7450 -78.2265 89.8567 46.1076 48.9468 2.7489 -27.5939 3.3151 -303.4778 -258.4353 -86.2592 0.0721 -19.4109 15.9314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.117932 0.000000 5.186034 2.625051 0.000000 4.065381 2.285478 1.438199 0.000000 1.804549 2.443159 3.739677 2.435679 0.000000 2.651354 3.748885 4.466787 3.034272 1.394176 0.000000 2.647761 4.786124 5.858013 4.433456 2.368003 1.437835 0.000000 2.808401 1.284966 2.397693 1.384273 1.467972 2.602717 3.803569 0.000000 1.787498 4.642656 6.268599 4.933055 2.536160 2.357396 1.388484 3.961709 0.000000 3.710126 4.211579 4.284695 2.895231 2.196791 1.093606 2.229982 2.965414 3.384141 0.000000 3.701692 5.827423 6.683889 5.246550 3.396626 2.235980 1.092135 4.784151 2.187986 2.637372 0.000000 2.502171 5.556753 7.322685 6.006649 3.596001 3.412773 2.237054 4.987234 1.088503 4.396385 2.670608 0.000000 4.488923 3.237894 2.048435 1.018827 2.762167 2.923659 4.318961 2.169770 5.042877 2.511212 4.980339 6.119162 0.000000 4.893787 1.962009 1.017681 1.908316 3.716490 4.702078 6.010423 2.252194 6.205366 4.733585 6.934423 7.211605 2.780397 0.000000 3.3863393 0.8565859 0.6895406 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2207 LenP2D= 7857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -795.891456997417 -795.974755322971 -0.083298325553 -796.056518982553 -0.081763659582 -795.317216416171 0.739302566381 -796.054091898089 -0.736875481918 -796.143093894406 -0.089001996317 -796.143188606021 -0.000094711615 -796.143564161682 -0.000375555661 -796.143580912389 -0.000016750707 -796.143582411982 -0.000001499593 -796.143600855899 -0.000018443917 -796.143600850346 0.000000005553 -796.143600866526 -0.000000016179 -796.143600951614 -0.000000085089 -796.143600968477 -0.000000016863 -796.143600968610 -0.000000000133 -796.143600968658 -0.000000000048 -796.143600968665 -0.000000000006 -796.143600968658 0.000000000006 -796.143600969 19 7.939824806402e+02 -2.875816786895e+03 7.866422692222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03421881e+00 1.01675375e+00 1.08697636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 6 6 1 1 1 1 1 -0.002242864 -0.056175807 0.004070220 -0.030338841 -0.066753368 -0.011817071 -0.041334479 -0.016597455 -0.014835424 0.028759610 -0.002206633 0.007117063 -0.016289013 0.008866606 -0.000609726 0.013052771 0.017596615 0.001300087 -0.004828804 0.024441257 -0.002203528 0.017773929 0.067908494 0.003680618 0.015636330 0.002817721 0.000942996 -0.003904575 0.005545071 -0.001730587 0.006062754 0.003661928 0.000039922 0.004432756 -0.004674067 0.000768148 0.008166861 0.004707626 -0.001676172 0.005053566 0.010862013 0.014953454 0.067908494 0.021283864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -796.161065083888 -796.161656825594 -0.000591741706 -796.161550087076 0.000106738518 -796.161669832944 -0.000119745868 -796.161675733853 -0.000005900909 -796.161726659313 -0.000050925460 -796.161726242413 0.000000416900 -796.161726753276 -0.000000510863 -796.161726812149 -0.000000058873 -796.161726824344 -0.000000012195 -796.161726825151 -0.000000000807 -796.161726825246 -0.000000000094 -796.161726825254 -0.000000000009 -796.161726825265 -0.000000000010 -796.161726825 14 7.933514890458e+02 -2.859018309606e+03 7.785787505067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.138313 -18.816265 -18.755984 -14.089005 -10.026858 -9.961789 -9.950015 -9.939318 -9.933298 -7.739440 -5.761291 -5.756337 -5.751289 -1.022245 -0.944172 -0.830193 -0.800325 -0.695249 -0.691409 -0.605377 -0.555531 -0.527220 -0.498101 -0.485055 -0.422650 -0.407803 -0.382913 -0.377082 -0.364941 -0.353765 -0.345668 -0.325233 -0.306001 -0.248445 -0.240267 -0.231943 -0.202393 -0.096782 -0.030439 -0.015020 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2.405311 1.986301 1.768711 2.040039 1.879995 1.354382 1.376977 1.377495 1.804163 1.644597 1.345339 1.698508 1.207184 1.482168 1.635449 1.364515 1.424614 2.085153 1.636714 1.650296 1.638181 1.534842 1.655121 2.674840 2.662453 2.496200 2.649948 2.578082 2.404450 2.459146 2.583202 2.088465 3.029572 2.205717 2.616770 2.434980 2.272229 2.303133 2.589472 2.637755 2.879506 2.868990 2.818104 2.955825 2.776180 2.943553 2.726897 2.849919 2.968009 2.612114 2.639029 3.940803 2.835911 4.773784 5.162848 13.836923 13.889167 13.872485 29.783726 57.410899 57.405103 57.402023 57.391077 57.387137 80.072855 105.850632 105.844465 495.264804 7.933514890458D+02 PT408.300S Sun Feb 4 19:04:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C H H H H H 0.387892 -0.234048 -0.395717 -0.294726 -0.285495 -0.268122 -0.139969 0.263347 -0.534450 0.265606 0.255417 0.282161 0.315014 0.383092 0.00000 -9.96179 -9.95002 -9.93932 -9.93330 -7.73944 -5.76129 -5.75634 -5.75129 -1.02225 -0.94417 -0.83019 -0.80033 -0.69525 -0.69141 -0.60538 -0.55553 -0.52722 -0.49810 -0.48505 -0.42265 -0.40780 -0.38291 -0.37708 -0.36494 -0.35376 -0.34567 -0.32523 -0.30600 -0.24844 -0.24027 -0.23194 -0.20239 -0.09678 -0.03044 -0.01502 -0.00052 0.03138 0.03886 0.05959 0.09617 0.10603 0.11984 0.13220 0.18655 0.20839 0.21746 0.25295 0.25807 0.26538 0.28188 0.28636 0.33385 0.33525 0.34092 0.37564 0.38028 0.39490 0.40448 0.41478 0.43211 0.44290 0.46415 0.48808 0.50769 0.52689 0.56234 0.57960 0.59930 0.60504 0.63466 0.64715 0.68066 0.71296 0.76812 0.78236 0.82465 0.85031 0.85802 0.88901 0.92057 0.93079 0.97568 1.02249 1.05525 1.11825 1.19303 1.27170 1.34343 1.59698 1.65807 5.06980 5.09946 5.21026 7.40517 22.27126 22.43146 22.53861 22.61810 22.70290 31.40421 41.43897 41.53442 191.66360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.13831 -18.81626 -18.75598 -14.08900 -10.02686 -9.96179 -9.95002 -9.93932 -9.93330 -7.73944 -5.76129 -5.75634 -5.75129 -1.02225 -0.94417 -0.83019 -0.80033 -0.69525 -0.69141 -0.60538 -0.55553 -0.52722 -0.49810 -0.48505 -0.42265 -0.40780 -0.38291 -0.37708 -0.36494 -0.35376 -0.34567 -0.32523 -0.30600 -0.24844 -0.24027 -0.23194 -0.20239 -0.09678 -0.03044 -0.01502 -0.00052 0.03138 0.03886 0.05959 0.09617 0.10603 0.11984 0.13220 0.18655 0.20839 0.21746 0.25295 0.25807 0.26538 0.28188 0.28636 0.33385 0.33525 0.34092 0.37564 0.38028 0.39490 0.40448 0.41478 0.43211 0.44290 0.46415 0.48808 0.50769 0.52689 0.56234 0.57960 0.59930 0.60504 0.63466 0.64715 0.68066 0.71296 0.76812 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-0.03541 -0.00993 0.00253 -0.00530 -0.00500 0.00950 0.00443 -0.02020 0.01153 0.05354 0.02125 -0.00560 0.07407 0.19723 0.07672 -0.00157 -0.05467 0.07837 0.01613 0.02725 -0.01792 0.02461 0.04446 0.01974 0.01703 -0.01996 0.02318 0.01779 0.00546 -0.01353 0.04384 -0.04833 0.06300 0.01340 0.00378 -0.02452 -0.03990 0.00244 -0.16107 0.00868 -0.02534 -0.01964 0.24121 0.25245 0.21203 0.20421 -0.21176 -0.04560 -0.14431 0.04684 0.21737 -0.17418 0.59445 0.08388 -0.17995 -1.01217 -0.13577 -0.27445 -0.04594 0.02788 -0.05086 0.01729 -0.58610 0.00218 -0.00076 0.00260 -0.00102 0.01512 0.00593 0.00242 0.00327 0.00569 -0.00479 0.00820 -0.02434 0.00405 0.00270 0.00008 0.00110 -0.00006 -0.00004 -0.00099 0.00135 0.00039 0.00049 0.00043 0.00112 -0.00054 -0.00007 -0.00015 0.00104 0.01169 -0.01256 -0.01694 -0.00379 0.00667 -0.02576 -0.01453 0.02412 0.06753 0.09970 0.03778 -0.01592 -0.00241 -0.02762 -0.03033 -0.01871 -0.06915 -0.01287 -0.00973 0.00751 -0.06659 -0.05339 0.01566 0.00542 -0.07962 0.07377 0.24401 0.07648 -0.00250 0.37234 1.16893 0.36731 0.08572 -0.37412 0.75240 0.00102 0.57816 0.26034 0.35291 0.34241 0.05832 0.09042 -0.04829 0.18796 0.04940 0.15981 0.05949 0.25509 -0.33659 -0.01899 0.08149 0.05541 0.05954 -0.20746 -0.04742 0.27351 -0.06195 0.05065 0.03327 -0.04753 0.01598 0.15788 -0.33540 0.05495 -0.35431 -0.49454 -0.72574 -0.21048 -0.20052 -0.97369 1.00655 0.57568 1.12638 0.33711 1.60237 0.17409 -0.17866 -0.06699 0.08309 -0.15889 -0.03956 0.01455 0.00475 0.06405 -0.08509 -0.02468 -0.01900 -0.04122 -0.05708 0.03061 0.00491 -0.07392 0.00549 -0.01699 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74109 1.22727 0.97864 1.00656 1.10495 0.85721 1.79056 1.79831 1.80569 0.21136 0.20997 0.20953 0.60703 0.71018 0.79405 0.29846 0.50240 0.81345 1.13254 0.85919 0.97034 0.88068 1.22689 1.06919 1.07237 0.42119 0.29516 0.40173 1.13256 0.85918 0.96905 0.92870 0.86962 1.12742 1.36908 0.26367 0.32549 0.53141 1.15928 0.83105 0.84273 0.71173 0.82095 1.02944 1.18871 0.09806 0.21084 0.42344 1.17437 0.81404 0.74290 0.64388 0.88737 0.85740 0.85636 -0.00475 -0.03556 0.30414 1.17439 0.81416 0.75336 0.51398 0.90334 0.92398 0.78567 0.06187 0.07968 0.23119 1.17441 0.81424 0.75995 0.45365 0.91067 0.91207 0.78825 0.05278 0.02292 0.23445 1.17445 0.81409 0.78906 0.19047 0.90203 0.82790 0.78762 0.00398 0.04589 0.15587 1.17445 0.81419 0.75986 0.63746 0.89446 0.89090 0.80627 0.16136 0.06880 0.30082 0.51129 0.23625 0.51026 0.23846 0.50642 0.22243 0.48845 0.17625 0.45665 0.16006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C H H H H H 0.333286 -0.329275 -0.376163 -0.316219 -0.240138 -0.241628 -0.123412 0.308633 -0.508557 0.252462 0.251274 0.271146 0.335301 0.383290 0.00000 1.24488411e+00 1.13753642e+00 4.54270783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1642 2.8913 1.1546 4.4390 -56.6079 -56.7585 -62.6259 -0.6140 -0.9073 -0.0954 2.0562 1.9056 -3.9618 -0.6140 -0.9073 -0.0954 22.1958 31.2808 14.0789 2.2706 -10.6501 7.6828 -13.7983 3.0128 9.5676 -2.7789 -1378.3532 -409.0999 -82.2035 118.6858 -17.2351 46.2566 -1.9059 -40.8058 -1.6772 -306.8348 -275.6459 -91.2630 1.8690 -22.8844 17.5441 0 -796.1617268 5.381E-9 5.132E-4 1.5287301,1.4167866,-2.9455167,-0.4564655,-0.674552,-0.0709581 C01 [X(C5H5N1O2S1)] 1.2448841 1.1375364 0.4542708 @ 0.000061080 0.000223653 0.000203418 -0.000377593 -0.000971863 -0.000191577 0.000015813 -0.000825318 -0.000171999 0.000530181 -0.001195054 0.000491276 0.000062429 -0.000698732 0.000251224 0.000180427 0.000397345 -0.000015996 -0.000090040 0.000373813 0.000110593 -0.000782658 0.001884685 -0.000317176 -0.000118702 -0.000489600 -0.000201841 -0.000067051 0.000082482 -0.000024962 0.000105750 -0.000005335 0.000000495 0.000205632 0.000044522 0.000003664 -0.000030588 0.000005769 -0.000356567 0.000305322 0.001173633 0.000219448 138.124 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239511 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20297.inp" -scrdir="/scratch/" chk=000239511-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 000239511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.001874 0.000514 0.079066 0.017205 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.116462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.9263332283 108 248 108 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; 0.000000 3.117932 0.000000 5.186034 2.625052 0.000000 4.065381 2.285478 1.438199 0.000000 1.804549 2.443159 3.739677 2.435679 0.000000 2.651353 3.748885 4.466787 3.034272 1.394176 0.000000 2.647761 4.786125 5.858013 4.433457 2.368004 1.437836 0.000000 2.808401 1.284966 2.397693 1.384273 1.467972 2.602717 3.803569 0.000000 1.787498 4.642657 6.268599 4.933055 2.536160 2.357396 1.388484 3.961709 0.000000 3.710125 4.211579 4.284694 2.895231 2.196790 1.093605 2.229982 2.965414 3.384140 0.000000 3.701691 5.827423 6.683889 5.246550 3.396626 2.235980 1.092135 4.784151 2.187985 2.637372 0.000000 2.502171 5.556753 7.322685 6.006649 3.596002 3.412773 2.237053 4.987234 1.088502 4.396385 2.670608 0.000000 4.488922 3.237895 2.048435 1.018827 2.762167 2.923659 4.318961 2.169769 5.042877 2.511211 4.980339 6.119162 0.000000 4.893787 1.962009 1.017682 1.908316 3.716489 4.702078 6.010423 2.252194 6.205367 4.733585 6.934423 7.211605 2.780398 0.000000 C5H5NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,6,9,5,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:14SO1ONC3C3C3C3C3HHHHH/rB:;;s3;s1;s5;s6;s2s4s5;s1s7;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;; 3.3863395 0.8565858 0.6895406 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= 2346 NPrTT= 11831 LenC2= 2207 LenP2D= 7857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -795.907589231220 -795.758074975300 0.149514255920 -796.047296221313 -0.289221246014 -796.058843699791 -0.011547478478 -796.153540588130 -0.094696888339 -796.160633461591 -0.007092873461 -796.161524889190 -0.000891427599 -796.161635163432 -0.000110274242 -796.161662032010 -0.000026868578 -796.161663247249 -0.000001215239 -796.161726145946 -0.000062898697 -796.161726196049 -0.000000050104 -796.161726162366 0.000000033683 -796.161726218446 -0.000000056080 -796.161726219048 -0.000000000602 -796.161726219144 -0.000000000095 -796.161726219164 -0.000000000020 -796.161726219169 -0.000000000006 -796.161726219 18 7.933514872522e+02 -2.859018290449e+03 7.785787437493e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312465. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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=18298708. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 3.84D+02 1.31D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 1.03D+02 1.78D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 9.10D-01 1.41D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 1.66D-03 6.31D-03. 38 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 3.66D-07 8.52D-05. 6 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 3.38D-11 8.10D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 2.87D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.367 -0.951 90.342 0.697 0.453 33.230 269.873 5.052 229.015 2.378 0.085 48.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT265S Sun Feb 4 19:06:07 2018 -88.13831 -18.81626 -18.75598 -14.08901 -10.02686 -9.96179 -9.95001 -9.93932 -9.93330 -7.73944 -5.76129 -5.75634 -5.75129 -1.02225 -0.94417 -0.83019 -0.80033 -0.69525 -0.69141 -0.60538 -0.55553 -0.52722 -0.49810 -0.48506 -0.42265 -0.40781 -0.38291 -0.37708 -0.36494 -0.35377 -0.34567 -0.32523 -0.30600 -0.24844 -0.24027 -0.23194 -0.20239 -0.09678 -0.03044 -0.01502 -0.00052 0.03138 0.03886 0.05960 0.09617 0.10602 0.11983 0.13220 0.18653 0.20837 0.21746 0.25294 0.25801 0.26537 0.28186 0.28634 0.33386 0.33527 0.34092 0.37563 0.38027 0.39484 0.40449 0.41477 0.43211 0.44290 0.46414 0.48808 0.50768 0.52689 0.56233 0.57962 0.59930 0.60505 0.63467 0.64715 0.68068 0.71299 0.76811 0.78236 0.82466 0.85032 0.85803 0.88902 0.92057 0.93079 0.97568 1.02249 1.05525 1.11826 1.19305 1.27169 1.34342 1.59698 1.65803 5.06981 5.09946 5.21027 7.40516 22.27126 22.43146 22.53862 22.61810 22.70290 31.40421 41.43897 41.53442 191.66360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C H H H H H 0.333371 -0.329268 -0.376161 -0.316204 -0.240203 -0.241618 -0.123453 0.308596 -0.508569 0.252455 0.251305 0.271155 0.335305 0.383286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.333371 -0.329268 0.007126 0.019101 -0.240203 0.010838 0.127852 0.308596 -0.237413 0.00000 -1.12679490e+00 1.29142238e+00 -3.35373432e-01 1.32367354e+02 -9.51353989e-01 9.03418246e+01 6.97095605e-01 4.52549834e-01 3.32299066e+01 -11.4835 -0.0021 -0.0009 0.0016 2.0973 7.9115 43.5204 117.3523 130.8028 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 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 43.3240 117.3515 130.7962 213.3932 276.4001 319.3133 347.4326 424.0745 462.5769 518.9292 561.4443 631.9154 689.2777 698.3820 712.1812 801.7932 830.0846 837.6852 911.9858 954.4606 1045.7052 1080.1873 1109.8820 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