Gaussian 09 GINC-KIMIK2030 CBGUSER 000018050 EM64L-G09RevD.01 27-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 112.1066 0 1 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21814.inp" -scrdir="/scratch/" chk=000018050.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 4 5 5 7 7 7 5 15 6 7 6 5 6 8 9 10 11 12 13 14 1.815 1.3411 1.3664 1.4312 1.2234 1.5243 1.5126 1.0964 1.0965 1.095 1.0952 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 8 1 1 1 4 4 10 2 2 3 2 2 2 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 15 7 6 8 9 8 9 9 4 10 11 10 11 11 3 4 4 12 13 14 13 14 14 96.6658 115.5001 111.593 110.2818 110.1408 107.6732 107.7925 109.2764 110.6757 108.5395 108.5633 110.6371 110.7451 107.5841 125.8819 108.8689 125.2492 108.117 110.2492 110.2497 108.7261 108.7156 110.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 6 6 6 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 10 11 3 4 12 13 14 1 10 11 1 10 11 1 10 11 2 3 2 3 2 3 62.1707 -176.2358 -59.5721 -0.0068 179.9868 -179.9902 61.276 -61.2689 -179.6958 59.9544 -59.245 -60.0692 179.581 60.3816 60.6215 -59.7282 -178.9277 -178.8908 1.1028 59.9529 -120.0534 -57.8308 122.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1843 LenP2D= 6519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.22D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00301 0.00370 0.01196 0.02192 0.03726 0.04518 0.04675 0.05028 0.05623 0.08934 0.10075 0.10730 0.11151 0.13107 0.13633 0.14821 0.15867 0.16044 0.16861 0.20669 0.21512 0.22461 0.24138 0.25308 0.25704 0.27724 0.30269 0.31564 0.33957 0.34039 0.34196 0.34280 0.34330 0.34384 0.34904 0.39477 0.50425 0.87151 RFO step: Lambda=-6.28402044D-09. 1 2 3 0.00135541 0.00000119 0.00000000 0.00000101 0.00000009 0.00000009 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 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.57904 2.62043 2.63973 2.80596 2.36620 2.90332 2.87775 2.08802 2.09262 2.08038 2.08089 2.07622 2.08407 2.08425 1.68119 2.01880 1.95359 1.95167 1.91683 1.90046 1.88564 1.85173 1.95958 1.82871 1.89969 1.93600 1.95086 1.88357 2.14867 1.92771 2.20668 1.82816 1.92384 1.92389 1.94139 1.94095 1.90484 1.15396 -3.02650 -1.01534 -0.02293 3.10230 -3.13368 1.05960 -1.04428 3.00852 0.96903 -1.13402 -1.13680 3.10690 1.00384 0.91407 -1.12542 3.05472 2.87684 -0.28180 0.71007 -2.44857 -1.29375 1.83080 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00000 0.00006 -0.00004 0.00005 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 -0.00014 0.00003 -0.00003 0.00016 -0.00001 -0.00011 0.00003 -0.00002 0.00010 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00033 -0.00026 -0.00024 0.00014 0.00021 0.00016 0.00022 0.00015 0.00072 0.00070 0.00062 0.00058 0.00056 0.00048 0.00050 0.00047 0.00039 0.00135 0.00142 0.00155 0.00162 0.00150 0.00157 0.00003 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00009 -0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00002 0.00002 0.00000 -0.00007 -0.00006 -0.00006 -0.00005 0.00061 0.00061 0.00061 0.00045 0.00052 0.00056 0.00046 0.00053 0.00058 0.00045 0.00051 0.00056 0.00028 0.00029 0.00028 0.00029 0.00029 0.00029 0.00006 -0.00006 -0.00001 0.00007 -0.00003 0.00007 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 -0.00014 0.00003 -0.00002 0.00017 -0.00003 -0.00013 0.00000 0.00008 0.00006 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00008 -0.00033 -0.00033 -0.00030 0.00009 0.00016 0.00076 0.00083 0.00076 0.00117 0.00121 0.00118 0.00105 0.00109 0.00105 0.00094 0.00098 0.00095 0.00164 0.00171 0.00183 0.00190 0.00178 0.00185 3.57910 2.62036 2.63972 2.80603 2.36617 2.90339 2.87773 2.08805 2.09258 2.08036 2.08088 2.07624 2.08407 2.08423 1.68112 2.01879 1.95359 1.95153 1.91686 1.90045 1.88582 1.85170 1.95946 1.82871 1.89976 1.93606 1.95086 1.88356 2.14871 1.92768 2.20667 1.82813 1.92382 1.92386 1.94135 1.94097 1.90492 1.15363 -3.02683 -1.01564 -0.02284 3.10245 -3.13292 1.06044 -1.04351 3.00969 0.97025 -1.13284 -1.13575 3.10798 1.00490 0.91502 -1.12443 3.05567 2.87847 -0.28009 0.71190 -2.44667 -1.29197 1.83265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003877 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 4 5 5 7 7 7 5 15 6 7 6 5 6 8 9 10 11 12 13 14 1.8939 1.3867 1.3969 1.4849 1.2521 1.5364 1.5228 1.1049 1.1074 1.1009 1.1012 1.0987 1.1028 1.1029 -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 5 6 5 5 5 6 6 8 1 1 1 4 4 10 2 2 3 2 2 2 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 15 7 6 8 9 8 9 9 4 10 11 10 11 11 3 4 4 12 13 14 13 14 14 96.3253 115.6688 111.9327 111.8225 109.8264 108.8885 108.0395 106.0965 112.2758 104.7772 108.8439 110.9246 111.7759 107.9204 123.1095 110.4495 126.4335 104.7461 110.2278 110.2309 111.2333 111.208 109.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 15 15 15 7 7 6 6 6 6 6 6 8 8 8 9 9 9 5 5 8 8 9 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 10 11 3 4 12 13 14 1 10 11 1 10 11 1 10 11 2 3 2 3 2 66.1169 -173.4056 -58.1746 -1.3136 177.7485 -179.5467 60.7108 -59.8326 172.3755 55.5215 -64.9745 -65.1339 178.012 57.516 52.3725 -64.4816 175.0224 164.8306 -16.1458 40.6838 -140.2926 -74.1266 -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 0 112.1066 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.093148 0.000000 4.610889 2.307198 0.000000 2.751621 2.343511 2.433239 0.000000 1.815026 3.697663 2.811019 1.524283 0.000000 4.128772 1.366407 1.223353 1.512644 2.511687 0.000000 6.417732 1.431244 2.716289 3.677680 4.875384 2.366305 0.000000 2.945581 2.577325 3.105635 1.096375 2.164271 2.120633 3.930640 0.000000 2.948467 2.562547 3.117727 1.096496 2.162578 2.122272 3.920249 1.788316 0.000000 2.399409 4.013738 2.780416 2.167708 1.094988 2.769568 5.042709 3.075796 2.506019 0.000000 2.399855 4.022943 2.759885 2.169196 1.095161 2.765720 5.048868 2.513925 3.075693 1.767184 0.000000 7.140495 2.053536 3.787252 4.394953 5.730657 3.275827 1.093327 4.501617 4.484763 5.957379 5.969482 0.000000 6.697750 2.080789 2.717440 4.043037 5.085335 2.666321 1.094171 4.171134 4.535060 5.326529 5.020957 1.777835 0.000000 6.692734 2.080824 2.717437 4.042887 5.075456 2.666295 1.094209 4.544550 4.169293 5.004014 5.314122 1.777749 1.800418 0.000000 1.341111 5.069077 4.882182 2.886002 2.378656 4.269370 6.414288 2.561068 3.285998 3.314972 2.613576 7.051252 6.582274 6.895669 0.000000 7.7899072 0.8112653 0.7482430 -9.92762 -9.91870 -7.67988 -5.70313 -5.69789 -5.68804 -1.03825 -0.95872 -0.75887 -0.70078 -0.64997 -0.56922 -0.51578 -0.46102 -0.45971 -0.42877 -0.42375 -0.39123 -0.37772 -0.36225 -0.34779 -0.32696 -0.31130 -0.28626 -0.26888 -0.23972 -0.20147 -0.04444 0.01495 0.04122 0.05544 0.09163 0.11099 0.11158 0.15606 0.16096 0.16689 0.17294 0.18822 0.20653 0.21351 0.22179 0.24226 0.26274 0.26914 0.28145 0.30705 0.32684 0.37105 0.38461 0.40364 0.43314 0.46482 0.49793 0.53547 0.55653 0.57951 0.61193 0.63837 0.68347 0.71620 0.75463 0.81909 0.83917 0.84583 0.89341 0.91866 0.93992 1.02870 1.03292 1.04564 1.07122 1.08770 1.12805 1.20682 1.36611 1.63466 1.69728 5.11787 5.15376 5.16504 7.35222 22.38386 22.50384 22.54528 22.64631 41.49619 41.52894 191.58658 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 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 -88.07544 -18.81593 -18.76918 -10.03370 -9.95251 -9.92762 -9.91870 -7.67988 -5.70313 -5.69789 -5.68804 -1.03825 -0.95872 -0.75887 -0.70078 -0.64997 -0.56922 -0.51578 -0.46102 -0.45971 -0.42877 -0.42375 -0.39123 -0.37772 -0.36225 -0.34779 -0.32696 -0.31130 -0.28626 -0.26888 -0.23972 -0.20147 -0.04444 0.01495 0.04122 0.05544 0.09163 0.11099 0.11158 0.15606 0.16096 0.16689 0.17294 0.18822 0.20653 0.21351 0.22179 0.24226 0.26274 0.26914 0.28145 0.30705 0.32684 0.37105 0.38461 0.40364 0.43314 0.46482 0.49793 0.53547 0.55653 0.57951 0.61193 0.63837 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74099 1.22744 0.97626 1.01000 1.06768 0.87086 1.79758 1.80356 1.79722 0.21140 0.21042 0.21084 0.68635 0.76409 0.69169 0.58386 0.74682 0.57583 1.13233 0.85934 0.95037 0.86846 0.99320 1.19453 1.26457 0.12127 0.37813 0.46775 1.13249 0.85919 0.97571 0.84152 1.31328 1.07228 1.01226 0.43247 0.20785 0.37360 1.17422 0.81415 0.72900 0.60258 0.84850 0.90684 0.94613 0.07733 0.14808 0.19501 1.17423 0.81428 0.71504 0.78104 0.81239 0.90116 0.97177 0.08828 0.13126 0.34401 1.17459 0.81400 0.80841 0.21476 0.88536 0.85417 0.72516 0.04240 0.07047 0.17284 1.17427 0.81435 0.75069 0.65879 0.72627 0.95743 0.98594 0.07700 0.18312 0.19861 0.51072 0.24550 0.50776 0.22556 0.51027 0.20114 0.51200 0.20778 0.51575 0.24555 0.51426 0.24564 0.51417 0.24489 0.51550 0.39612 2.2990 -1.4025 0.9019 2.8401 -50.4256 -54.8779 -46.7229 -0.9555 -3.3544 -1.8134 0.2499 -4.2024 3.9526 -0.9555 -3.3544 -1.8134 149.4133 6.8068 -1.9918 20.3330 -2.2982 10.4341 23.2382 4.3130 0.4348 6.1331 -1770.6660 -209.4610 -71.8042 -23.7471 -30.4167 -37.9510 0.5471 6.3083 0.6605 -314.7165 -280.6686 -42.0835 -20.2735 -2.1791 -6.7535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.251718 0.000000 4.743917 2.330234 0.000000 2.855431 2.399327 2.480273 0.000000 1.893945 3.745112 2.890552 1.536373 0.000000 4.236131 1.396886 1.252137 1.522841 2.535210 0.000000 6.613884 1.484850 2.739518 3.776130 4.963474 2.439876 0.000000 3.116782 2.518129 3.257989 1.104932 2.200775 2.151592 3.969564 0.000000 2.973855 2.758315 3.078610 1.107366 2.177335 2.142365 4.115783 1.767941 0.000000 2.421283 4.112943 2.718785 2.186440 1.100892 2.765870 5.148487 3.113638 2.556024 0.000000 2.479274 4.027955 3.028019 2.197323 1.101159 2.852660 5.126812 2.553450 3.104497 1.780598 0.000000 7.306738 2.059708 3.803813 4.456898 5.781908 3.317290 1.098690 4.446849 4.695157 6.070953 5.966053 0.000000 6.874364 2.133874 2.723604 4.146228 5.110101 2.736477 1.102840 4.310717 4.716527 5.295265 5.043994 1.816875 0.000000 6.876664 2.133985 2.727740 4.118204 5.213142 2.730223 1.102937 4.553579 4.280787 5.174936 5.501319 1.816681 1.797313 0.000000 1.386670 5.246671 5.183199 3.040778 2.467504 4.469531 6.667821 2.789352 3.350055 3.371163 2.691134 7.227871 6.883111 7.136946 0.000000 7.6925520 0.7657086 0.7097612 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1833 LenP2D= 6446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.095666832375 -705.050515296647 0.045151535728 -705.196116207014 -0.145600910366 -705.155408286336 0.040707920678 -705.240225055938 -0.084816769602 -705.257520066448 -0.017295010510 -705.257734178630 -0.000214112182 -705.257749663250 -0.000015484620 -705.257750030245 -0.000000366995 -705.257913506636 -0.000163476391 -705.257913553203 -0.000000046567 -705.257913497468 0.000000055735 -705.257913583485 -0.000000086017 -705.257913585259 -0.000000001773 -705.257913585306 -0.000000000048 -705.257913585319 -0.000000000013 -705.257913585 16 7.033063268478e+02 -2.383124016511e+03 6.157258108723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.04515061e-01 -5.51794592e-01 3.54844534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.031110006 -0.001853616 -0.022606234 -0.002326100 -0.019185555 0.000013740 0.013325845 0.040774282 -0.000245140 0.002222935 0.007564016 -0.001690363 0.016643274 0.007886058 0.005830485 -0.027621480 -0.028138198 0.000395897 0.024891950 0.003234894 -0.000106184 -0.000342610 -0.007397607 0.002291965 -0.001449736 -0.007069198 -0.001260062 -0.002938821 0.001613517 -0.003160491 0.002522758 0.004598692 0.001758722 -0.000464793 -0.006296898 -0.000017983 0.002152376 0.006750260 0.003003138 0.002090923 0.006707239 -0.002955340 0.002403486 -0.009187888 0.018747851 0.040774282 0.012546425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.266466205381 -705.266492464321 -0.000026258940 -705.266492603025 -0.000000138704 -705.266492653112 -0.000000050087 -705.266492692171 -0.000000039059 -705.266492699332 -0.000000007161 -705.266492699439 -0.000000000107 -705.266492699488 -0.000000000049 -705.266492699491 -0.000000000003 -705.266492699 9 7.027716453395e+02 -2.366379660261e+03 6.077444053889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -88.082192 -18.814655 -18.769125 -10.036874 -9.956241 -9.937037 -9.927070 -7.684060 -5.707408 -5.702753 -5.692394 -1.015333 -0.937944 -0.746800 -0.688262 -0.645874 -0.570199 -0.508851 -0.456858 -0.448696 -0.419073 -0.417672 -0.384956 -0.371618 -0.366411 -0.341148 -0.321649 -0.312848 -0.290526 -0.265013 -0.236811 -0.205562 -0.053412 -0.000559 0.016526 0.038046 0.088869 0.106531 0.108905 0.143895 0.155033 0.160334 0.165628 0.183085 0.197923 0.210866 0.222305 0.238538 0.263584 0.265610 0.267522 0.304354 0.311241 0.369341 0.378064 0.394885 0.431451 0.450950 0.490770 0.503671 0.556750 0.576311 0.603537 0.646948 0.691643 0.720908 0.744410 0.815587 0.826328 0.844830 0.880037 0.916231 0.931256 1.000495 1.020321 1.037890 1.068362 1.091228 1.113409 1.185164 1.346392 1.627701 1.687998 5.113440 5.145317 5.147244 7.323289 22.370771 22.495216 22.535858 22.630846 41.489184 41.526976 191.548985 121.096274 29.116144 29.117185 15.957735 15.958595 15.958147 15.955903 18.391331 17.451696 17.458825 17.473475 2.492079 2.823909 1.559104 1.821510 1.827751 1.682475 1.811248 1.429319 1.081625 1.661585 1.478275 1.604670 1.406437 1.357466 1.452587 1.413652 2.120437 1.851219 2.304295 2.399964 1.870907 2.261479 1.744397 1.903435 1.943732 1.361252 1.277047 1.083878 1.479989 1.371029 1.400959 1.087892 1.449966 1.703146 1.589513 1.220517 1.478632 1.427534 1.256784 1.717237 1.507597 1.860973 1.917727 1.743751 2.227480 2.160321 1.845738 2.610206 3.410377 2.530434 2.684208 2.514422 2.330540 2.713946 2.565337 2.742872 2.702693 2.830138 2.686149 2.713473 2.870490 3.037331 2.716801 2.730284 2.534648 2.563279 2.636663 2.696323 2.794412 2.793408 5.057738 5.350902 13.846011 13.890406 13.878647 29.674074 57.406799 57.391412 57.401923 57.379827 105.850145 105.842211 495.076390 7.027716453395D+02 PT461.900S 2017-04-27T16:01:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.027109 -0.229932 -0.220660 -0.441836 -0.733447 0.237846 -0.526465 0.243786 0.266676 0.288582 0.280220 0.238708 0.240095 0.240940 0.088378 0.00000 -9.93704 -9.92707 -7.68406 -5.70741 -5.70275 -5.69239 -1.01533 -0.93794 -0.74680 -0.68826 -0.64587 -0.57020 -0.50885 -0.45686 -0.44870 -0.41907 -0.41767 -0.38496 -0.37162 -0.36641 -0.34115 -0.32165 -0.31285 -0.29053 -0.26501 -0.23681 -0.20556 -0.05341 -0.00056 0.01653 0.03805 0.08887 0.10653 0.10891 0.14390 0.15503 0.16033 0.16563 0.18309 0.19792 0.21087 0.22230 0.23854 0.26358 0.26561 0.26752 0.30435 0.31124 0.36934 0.37806 0.39488 0.43145 0.45095 0.49077 0.50367 0.55675 0.57631 0.60354 0.64695 0.69164 0.72091 0.74441 0.81559 0.82633 0.84483 0.88004 0.91623 0.93126 1.00050 1.02032 1.03789 1.06836 1.09123 1.11341 1.18516 1.34639 1.62770 1.68800 5.11344 5.14532 5.14724 7.32329 22.37077 22.49522 22.53586 22.63085 41.48918 41.52698 191.54898 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 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 -88.08219 -18.81465 -18.76913 -10.03687 -9.95624 -9.93704 -9.92707 -7.68406 -5.70741 -5.70275 -5.69239 -1.01533 -0.93794 -0.74680 -0.68826 -0.64587 -0.57020 -0.50885 -0.45686 -0.44870 -0.41907 -0.41767 -0.38496 -0.37162 -0.36641 -0.34115 -0.32165 -0.31285 -0.29053 -0.26501 -0.23681 -0.20556 -0.05341 -0.00056 0.01653 0.03805 0.08887 0.10653 0.10891 0.14390 0.15503 0.16033 0.16563 0.18309 0.19792 0.21087 0.22230 0.23854 0.26358 0.26561 0.26752 0.30435 0.31124 0.36934 0.37806 0.39488 0.43145 0.45095 0.49077 0.50367 0.55675 0.57631 0.60354 0.64695 0.69164 0.72091 0.74441 0.81559 0.82633 0.84483 0.88004 0.91623 0.93126 1.00050 1.02032 1.03789 1.06836 1.09123 1.11341 1.18516 1.34639 1.62770 1.68800 5.11344 5.14532 5.14724 7.32329 22.37077 22.49522 22.53586 22.63085 41.48918 41.52698 191.54898 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00028 0.00184 -0.00002 0.00005 0.00007 0.01328 0.01781 0.01705 -0.01414 0.00098 -0.00348 -0.00172 -0.00149 0.00242 -0.00043 -0.00663 -0.00047 -0.00313 0.00175 0.00401 0.01140 0.00054 -0.00046 0.00010 0.00024 -0.00059 0.01456 -0.00305 0.00073 0.00169 -0.00064 -0.00034 -0.00091 -0.00197 -0.00020 -0.00088 0.00091 0.00257 -0.00042 -0.00106 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74103 1.22738 0.97704 1.00970 1.07219 0.88182 1.79571 1.80218 1.79822 0.21195 0.21076 0.21100 0.65795 0.74393 0.69846 0.58539 0.73937 0.64631 1.13243 0.85927 0.95429 0.88876 0.97191 1.18495 1.25346 0.15336 0.39472 0.47152 1.13254 0.85915 0.97740 0.85619 1.30468 1.05533 1.01422 0.43990 0.22780 0.37575 1.17425 0.81419 0.72805 0.61952 0.83829 0.90280 0.94468 0.06326 0.14467 0.19656 1.17433 0.81429 0.71574 0.78778 0.78092 0.88936 0.96538 0.09983 0.15304 0.31874 1.17469 0.81400 0.81017 0.24540 0.87083 0.83440 0.71630 0.03928 0.06348 0.17490 1.17437 0.81434 0.75181 0.67336 0.69699 0.95310 0.97848 0.07964 0.18084 0.20205 0.50656 0.24603 0.50243 0.23092 0.50735 0.20009 0.50975 0.21988 0.51288 0.25167 0.50981 0.24711 0.50973 0.24704 0.49453 0.41209 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H -0.010378 -0.264648 -0.242976 -0.426284 -0.699405 0.256545 -0.504985 0.247412 0.266650 0.292560 0.270379 0.235451 0.243074 0.243227 0.093376 0.00000 8.27384356e-01 -6.04716557e-01 4.66670396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1030 -1.5370 1.1862 2.8622 -49.4809 -54.2132 -47.7467 -0.0582 -3.0841 -0.3357 0.9993 -3.7329 2.7336 -0.0582 -3.0841 -0.3357 151.6211 4.4894 1.6296 20.0025 -5.6965 12.3576 24.5879 3.3459 3.5768 7.4096 -1845.5009 -204.3146 -77.7164 -3.7239 -29.6986 -31.1717 9.4631 2.7282 9.3949 -326.5177 -301.8255 -43.0246 -18.4471 0.5937 -6.0402 0 -705.2664927 6.148E-9 1.239E-5 0.7429749,-2.7753358,2.0323609,-0.0433007,-2.2929766,-0.2495873 C01 [X(C4H8O2S1)] 0.8273844 -0.6047166 0.4666704 @ -0.000012312 -0.000011222 0.000006912 -0.000032827 -0.000008985 0.000013719 -0.000006965 -0.000020314 0.000000519 0.000017706 -0.000023705 -0.000003216 -0.000003368 0.000027456 -0.000000887 0.000022596 0.000022678 -0.000005447 0.000023582 0.000021519 -0.000015129 -0.000007873 0.000001874 0.000000463 -0.000005457 0.000003105 0.000001327 0.000000957 -0.000003833 0.000002694 0.000005826 0.000009296 -0.000002747 -0.000000127 -0.000010428 0.000001655 0.000002284 -0.000010501 0.000007497 -0.000004998 -0.000008658 -0.000000545 0.000000977 0.000011718 -0.000006817 112.1066 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000018050 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22429.inp" -scrdir="/scratch/" chk=000018050-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 000018050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000026 0.141014 0.042928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.610122e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.5970953459 94 212 94 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.251718 0.000000 4.743916 2.330235 0.000000 2.855430 2.399328 2.480274 0.000000 1.893945 3.745112 2.890552 1.536373 0.000000 4.236131 1.396886 1.252137 1.522841 2.535210 0.000000 6.613884 1.484850 2.739518 3.776130 4.963474 2.439876 0.000000 3.116781 2.518129 3.257989 1.104932 2.200775 2.151592 3.969564 0.000000 2.973854 2.758315 3.078610 1.107365 2.177334 2.142365 4.115783 1.767941 0.000000 2.421283 4.112943 2.718784 2.186439 1.100891 2.765870 5.148486 3.113637 2.556023 0.000000 2.479275 4.027956 3.028018 2.197323 1.101160 2.852661 5.126813 2.553450 3.104497 1.780597 0.000000 7.306739 2.059708 3.803814 4.456899 5.781909 3.317290 1.098690 4.446850 4.695158 6.070953 5.966054 0.000000 6.874364 2.133874 2.723604 4.146229 5.110102 2.736477 1.102841 4.310717 4.716527 5.295265 5.043994 1.816875 0.000000 6.876665 2.133985 2.727741 4.118205 5.213142 2.730223 1.102937 4.553579 4.280787 5.174936 5.501320 1.816681 1.797313 0.000000 1.386670 5.246671 5.183199 3.040778 2.467504 4.469531 6.667821 2.789352 3.350055 3.371162 2.691134 7.227871 6.883112 7.136946 0.000000 C4H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,4,5,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;;s1s4;s2s3s4;s2;s4;s4;s5;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 7.6925484 0.7657086 0.7097612 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= 1953 NPrTT= 9486 LenC2= 1833 LenP2D= 6446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.105933247141 -705.028715190684 0.077218056457 -705.196676361474 -0.167961170790 -705.153176074070 0.043500287404 -705.252207770551 -0.099031696481 -705.266271207396 -0.014063436844 -705.266508152769 -0.000236945373 -705.266533411530 -0.000025258761 -705.266534094492 -0.000000682962 -705.266481340909 0.000052753583 -705.266481323442 0.000000017467 -705.266481331498 -0.000000008055 -705.266481401162 -0.000000069664 -705.266481406091 -0.000000004929 -705.266481406284 -0.000000000193 -705.266481406293 -0.000000000009 -705.266481406289 0.000000000004 -705.266481406 17 7.027715958530e+02 -2.366379451431e+03 6.077442788259e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10916310. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 8.36D+01 5.19D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 6.55D+01 2.80D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 2.12D-01 8.53D-02. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 1.32D-04 1.26D-03. 23 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 5.97D-09 9.73D-06. 3 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 5.01D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.784 2.743 59.682 2.044 -3.578 46.523 120.067 6.657 120.616 6.231 -9.877 75.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.200S 2017-04-27T16:02:48.000+02:00 -88.08219 -18.81466 -18.76914 -10.03688 -9.95624 -9.93704 -9.92707 -7.68406 -5.70741 -5.70275 -5.69240 -1.01534 -0.93795 -0.74680 -0.68826 -0.64587 -0.57020 -0.50885 -0.45686 -0.44870 -0.41907 -0.41767 -0.38496 -0.37162 -0.36641 -0.34115 -0.32165 -0.31285 -0.29053 -0.26501 -0.23682 -0.20556 -0.05342 -0.00056 0.01652 0.03804 0.08886 0.10653 0.10891 0.14390 0.15503 0.16033 0.16563 0.18309 0.19792 0.21086 0.22230 0.23854 0.26359 0.26561 0.26752 0.30435 0.31124 0.36932 0.37803 0.39488 0.43145 0.45091 0.49076 0.50366 0.55677 0.57631 0.60353 0.64694 0.69165 0.72091 0.74440 0.81558 0.82632 0.84483 0.88004 0.91624 0.93126 1.00049 1.02032 1.03790 1.06836 1.09123 1.11341 1.18516 1.34639 1.62770 1.68799 5.11343 5.14534 5.14726 7.32328 22.37076 22.49522 22.53585 22.63084 41.48918 41.52697 191.54898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H -0.010374 -0.264615 -0.242920 -0.426259 -0.699373 0.256404 -0.504954 0.247414 0.266643 0.292548 0.270366 0.235437 0.243083 0.243225 0.093376 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.083002 -0.264615 -0.242920 0.087798 -0.136459 0.256404 0.216791 0.00000 8.05558754e-01 -7.01930650e-01 3.55487960e-01 8.87840386e+01 2.74343292e+00 5.96815784e+01 2.04437399e+00 -3.57843402e+00 4.65230863e+01 -33.7957 -9.1382 -0.0035 -0.0026 -0.0022 2.6080 21.6338 62.1790 88.5982 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 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 -16.3967 62.1441 88.5880 119.7738 182.6930 202.9819 258.6039 277.8300 405.2966 558.7193 633.6800 698.1762 727.0212 825.5315 855.5336 946.5851 1027.0518 1074.2661 1113.0118 1136.6903 1148.2836 1156.9495 1252.0189 1271.6387 1335.3034 1422.7418 1440.0980 1453.3733 1453.6166 1464.0768 1643.1651 2427.3549 3004.7380 3006.3234 3052.1574 3062.6558 3107.8507 3126.7219 3151.7302 2.1921 3.3818 1.0978 4.1383 3.3016 1.1348 6.0572 4.6674 4.4769 2.8067 5.8749 3.2951 1.2816 1.7390 2.6452 6.3547 1.6915 3.9603 1.2690 2.6350 1.4455 1.2340 1.2407 1.1565 1.6331 1.1882 1.0794 1.0524 1.0863 1.0506 9.0301 1.0384 1.0518 1.0393 1.0592 1.0985 1.1047 1.1066 1.1048 0.0003 0.0077 0.0051 0.0350 0.0649 0.0275 0.2387 0.2123 0.4333 0.5162 1.3899 0.9463 0.3991 0.6983 1.1407 3.3548 1.0512 2.6928 0.9262 2.0059 1.1229 0.9732 1.1459 1.1018 1.7156 1.4170 1.3189 1.3097 1.3523 1.3269 14.3649 3.6046 5.5949 5.5345 5.8133 6.0707 6.2863 6.3738 6.4661 1.5044 0.5756 0.3595 1.1778 13.4579 24.2507 3.5898 23.4303 2.5636 2.1840 16.1891 12.2254 7.4715 17.5708 8.1256 18.3974 4.5645 24.9933 0.8760 192.2530 12.5630 47.4826 36.5056 2.8223 69.0311 22.8224 17.3629 17.8038 14.7614 13.1509 172.6573 31.0789 24.0446 13.7050 12.8323 4.5685 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