Gaussian 09 GINC-KIMIK2107 CBGUSER 000132622 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 135.0937032 -1 1 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3778.inp" -scrdir="/scratch/" chk=000132622.chk nprocshared=8 mem=21GB #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 000132622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 19 16 16 16 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 6 6 6 7 7 7 8 8 3 4 5 6 8 7 9 10 8 11 12 13 14 1.4623 1.4623 1.4623 1.7648 1.3595 1.5209 1.0952 1.0952 1.518 1.0962 1.0963 1.0941 1.094 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 3 3 3 4 4 5 1 1 1 7 7 9 6 6 6 8 8 11 2 2 2 7 7 13 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 114.9379 114.9473 103.2064 114.9427 103.2067 103.2056 111.3539 107.4965 107.5822 110.9076 110.9066 108.4454 111.506 110.8855 110.9669 108.8314 108.7304 105.7216 109.208 107.8206 107.841 111.4638 111.4788 108.8942 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 3 3 3 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 6 6 6 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 9 10 7 9 10 7 9 10 8 11 12 8 11 12 8 11 12 2 13 14 2 13 14 2 13 14 60.0063 -61.6619 -178.2707 -179.9987 58.3332 -58.2757 -59.9986 178.3332 61.7243 -179.147 59.4073 -57.7737 -59.4828 179.0716 61.8905 61.0812 -60.3644 -177.5455 -179.7322 -60.706 61.2069 -57.101 61.9253 -176.1618 57.6033 176.6296 -61.4575 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 74 100 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= 2080 NPrTT= 10338 LenC2= 1965 LenP2D= 6959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.60D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00527 0.00835 0.03885 0.04312 0.04931 0.05233 0.05717 0.05835 0.07795 0.08060 0.11023 0.11099 0.11635 0.11943 0.15129 0.16002 0.16208 0.22019 0.22325 0.23738 0.25000 0.25141 0.30182 0.30545 0.30805 0.34090 0.34124 0.34222 0.34334 0.34362 0.34995 0.36647 0.54472 0.90618 0.90647 RFO step: Lambda=-2.62032326D-06. 1 2 3 0.00163457 0.00000181 0.00000000 0.00000138 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.12163 3.11682 3.12162 3.71579 2.80025 2.89298 2.08386 2.08378 2.88007 2.08993 2.09011 2.09178 2.09176 2.01256 2.00228 1.79779 2.01271 1.79560 1.79793 1.90554 1.80227 1.80252 1.99409 1.99455 1.94361 1.92813 1.90048 1.89967 1.92722 1.92713 1.88022 1.93163 1.84785 1.84793 1.95436 1.95416 1.92205 1.04296 -1.08503 -3.11156 3.14074 1.01275 -1.01377 -1.04444 3.11075 1.08423 -3.13609 1.02780 -1.01744 -1.12842 3.03548 0.99024 1.13882 -0.98047 -3.02571 -3.14028 -1.08297 1.08564 -1.03690 1.02041 -3.09417 1.04061 3.09791 -1.01666 0.00047 0.00026 0.00046 -0.00061 0.00000 0.00027 0.00014 0.00015 0.00007 0.00013 0.00012 0.00019 0.00020 0.00003 0.00006 -0.00006 0.00003 -0.00003 -0.00007 0.00014 0.00004 0.00003 -0.00008 -0.00008 -0.00002 0.00008 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00008 0.00009 -0.00010 -0.00010 -0.00009 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00005 0.00104 0.00090 0.00103 -0.00160 0.00025 0.00003 -0.00013 -0.00011 0.00045 0.00020 0.00018 0.00006 0.00007 -0.00033 -0.00018 0.00030 -0.00032 0.00055 0.00030 -0.00042 0.00016 0.00013 -0.00030 -0.00034 0.00081 0.00124 -0.00072 -0.00064 -0.00011 -0.00011 0.00030 -0.00060 0.00010 0.00017 0.00013 0.00019 0.00001 -0.00002 0.00045 -0.00055 -0.00005 0.00042 -0.00057 -0.00006 0.00041 -0.00059 -0.00092 -0.00110 -0.00069 -0.00117 -0.00135 -0.00094 -0.00060 -0.00078 -0.00037 -0.00020 -0.00039 -0.00014 -0.00037 -0.00055 -0.00030 -0.00013 -0.00032 -0.00007 0.00048 0.00023 0.00048 -0.00262 -0.00029 0.00091 0.00031 0.00034 -0.00024 0.00020 0.00015 0.00037 0.00036 0.00041 0.00056 -0.00067 0.00038 -0.00049 -0.00071 0.00097 0.00110 0.00104 -0.00064 -0.00075 -0.00122 0.00003 0.00019 0.00039 -0.00031 -0.00022 -0.00008 0.00008 0.00041 0.00031 -0.00013 -0.00012 -0.00050 0.00012 -0.00022 0.00031 0.00011 -0.00023 0.00030 0.00005 -0.00029 0.00024 -0.00138 -0.00114 -0.00138 0.00025 0.00048 0.00025 -0.00287 -0.00264 -0.00288 -0.00035 0.00014 -0.00071 -0.00028 0.00020 -0.00064 -0.00071 -0.00023 -0.00107 0.00152 0.00113 0.00151 -0.00422 -0.00004 0.00094 0.00018 0.00023 0.00021 0.00040 0.00033 0.00042 0.00043 0.00008 0.00038 -0.00037 0.00006 0.00006 -0.00040 0.00055 0.00126 0.00116 -0.00095 -0.00108 -0.00041 0.00127 -0.00053 -0.00025 -0.00042 -0.00033 0.00022 -0.00053 0.00051 0.00048 0.00000 0.00007 -0.00049 0.00010 0.00023 -0.00024 0.00006 0.00019 -0.00028 -0.00001 0.00012 -0.00035 -0.00230 -0.00224 -0.00207 -0.00093 -0.00087 -0.00070 -0.00347 -0.00341 -0.00325 -0.00054 -0.00025 -0.00084 -0.00065 -0.00036 -0.00095 -0.00084 -0.00055 -0.00114 3.12315 3.11795 3.12313 3.71157 2.80021 2.89391 2.08405 2.08401 2.88028 2.09033 2.09044 2.09221 2.09220 2.01264 2.00266 1.79741 2.01277 1.79566 1.79753 1.90609 1.80353 1.80369 1.99315 1.99347 1.94320 1.92940 1.89995 1.89942 1.92680 1.92680 1.88045 1.93110 1.84837 1.84841 1.95436 1.95423 1.92156 1.04306 -1.08480 -3.11180 3.14080 1.01294 -1.01405 -1.04445 3.11088 1.08388 -3.13839 1.02556 -1.01951 -1.12934 3.03461 0.98954 1.13535 -0.98388 -3.02895 -3.14082 -1.08322 1.08480 -1.03755 1.02005 -3.09512 1.03976 3.09736 -1.01781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000612 0.000138 0.004606 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112024e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 6 6 6 7 7 7 8 8 3 4 5 6 8 7 9 10 8 11 12 13 14 1.6519 1.6494 1.6519 1.9663 1.4818 1.5309 1.1027 1.1027 1.5241 1.1059 1.106 1.1069 1.1069 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 3 4 4 5 1 1 1 7 7 9 6 6 6 8 8 11 2 2 2 7 7 13 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 115.3111 114.7223 103.0055 115.3197 102.8803 103.0138 109.1792 103.2626 103.277 114.253 114.2794 111.3609 110.4736 108.8896 108.8428 110.4214 110.4165 107.7289 110.6742 105.8742 105.8786 111.9768 111.9649 110.1253 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 3 3 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 6 6 6 11 11 11 12 12 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 9 10 7 9 10 7 9 10 8 11 12 8 11 12 8 11 12 2 13 14 2 13 14 2 13 59.7572 -62.1677 -178.279 179.9512 58.0263 -58.085 -59.842 178.2331 62.1218 -179.685 58.8887 -58.2949 -64.6534 173.9202 56.7366 65.2498 -56.1766 -173.3602 -179.9246 -62.0496 62.2024 -59.4099 58.4651 -177.2828 59.6223 177.4973 -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 = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0937032 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.063785 0.000000 1.462348 5.172466 0.000000 1.462321 6.192231 2.465789 0.000000 1.462284 5.179119 2.465887 2.465801 0.000000 1.764844 3.694325 2.536211 2.536196 2.536149 0.000000 2.717066 2.347425 3.008981 3.886282 3.008858 1.520875 0.000000 4.091084 1.359486 4.400569 5.048122 4.412238 2.511986 1.517991 0.000000 2.340145 4.016566 2.757219 2.729946 3.462128 1.095176 2.168241 2.768727 0.000000 2.341317 4.022266 3.462917 2.730814 2.758992 1.095167 2.168221 2.781323 1.777016 0.000000 2.926036 2.579915 3.374882 4.198792 2.653462 2.168770 1.096243 2.140171 3.081015 2.522078 0.000000 2.913266 2.582183 2.641175 4.191644 3.353482 2.169823 1.096287 2.138905 2.532996 3.081488 1.747822 0.000000 4.432476 1.988856 5.043316 5.219274 4.604336 2.785496 2.171789 1.094061 3.139373 2.607201 2.506323 3.062630 0.000000 4.425322 1.989030 4.576150 5.216429 5.048161 2.789624 2.171895 1.093956 2.597974 3.164982 3.063388 2.501953 1.780124 0.000000 4.3786884 0.7868714 0.7763521 -9.85397 -9.76880 -9.75940 -7.73378 -5.75214 -5.75214 -5.74906 -0.99821 -0.90850 -0.74791 -0.74722 -0.60693 -0.52357 -0.43863 -0.35949 -0.34280 -0.32321 -0.29290 -0.27240 -0.26762 -0.22509 -0.21887 -0.19779 -0.18324 -0.17129 -0.16346 -0.08400 -0.08369 -0.05854 -0.05700 -0.05517 -0.02292 0.17635 0.20633 0.22344 0.24945 0.25462 0.27159 0.27934 0.29365 0.30000 0.32417 0.32758 0.37408 0.37694 0.38061 0.39497 0.43836 0.44808 0.47829 0.49691 0.50274 0.56978 0.57396 0.62393 0.72496 0.74232 0.77503 0.79011 0.79175 0.79279 0.92013 0.92395 0.94357 0.96422 0.96865 0.97398 0.98291 1.01851 1.07788 1.08754 1.10725 1.13519 1.17505 1.18680 1.23440 1.27931 1.33277 1.43753 1.66261 1.71235 1.86538 2.01372 5.24335 5.31178 5.31916 7.42075 22.58417 22.71495 22.78892 41.71607 41.73206 41.75504 53.08196 191.65346 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 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 -88.13102 -24.14344 -18.53664 -18.53660 -18.53558 -9.85397 -9.76880 -9.75940 -7.73378 -5.75214 -5.75214 -5.74906 -0.99821 -0.90850 -0.74791 -0.74722 -0.60693 -0.52357 -0.43863 -0.35949 -0.34280 -0.32321 -0.29290 -0.27240 -0.26762 -0.22509 -0.21887 -0.19779 -0.18324 -0.17129 -0.16346 -0.08400 -0.08369 -0.05854 -0.05700 -0.05517 -0.02292 0.17635 0.20633 0.22344 0.24945 0.25462 0.27159 0.27934 0.29365 0.30000 0.32417 0.32758 0.37408 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0.28001 -0.46895 0.18037 -0.85250 -1.59185 0.09880 -0.18339 1.13946 0.78911 -0.24051 -0.59801 -0.25823 -0.42834 1.11861 0.22116 0.53403 -0.43512 -0.22982 -0.05927 -0.20386 -0.00857 -0.02131 -0.48660 -0.68721 -0.65827 0.32748 0.01487 0.04529 0.21664 0.40293 -1.55243 0.25818 0.12863 0.67914 0.29783 2.28581 -0.39743 -0.96020 0.35132 -0.64815 -0.37622 0.40864 -0.10973 -0.04166 -0.21124 -0.02105 -0.08865 -0.02922 -0.02621 -0.14205 0.09824 0.00835 0.03297 -0.01666 -0.00169 0.02843 -0.00463 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 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 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74089 1.22762 0.97363 1.00807 1.18383 0.23772 1.79977 1.80027 1.80051 0.20853 0.20774 0.20740 0.74576 0.75472 0.75873 0.43233 0.34328 0.31137 1.13089 0.86147 1.01525 0.91374 1.25809 1.27960 1.41823 0.40944 0.43191 0.49598 1.13245 0.85923 0.94212 1.00046 1.22596 1.17243 1.03509 0.51085 0.44512 0.35311 1.13246 0.85921 0.94335 0.99700 1.12247 1.06431 1.24568 0.42776 0.39298 0.48960 1.13245 0.85923 0.94211 1.00058 1.22634 1.16660 1.04059 0.51090 0.44093 0.35709 1.17416 0.81408 0.72199 0.70497 0.88577 0.90452 0.94729 0.10641 0.18942 0.26388 1.17421 0.81426 0.72593 0.59205 0.84727 0.89396 0.95675 0.03295 0.13516 0.20008 1.17441 0.81412 0.76420 0.54378 0.78465 0.81773 0.97908 0.05962 0.08722 0.19028 0.51101 0.26272 0.51103 0.26180 0.51164 0.24464 0.51150 0.24401 0.52469 0.30374 0.52468 0.30304 7.9200 -2.8098 0.0346 8.4037 -89.5153 -62.8192 -64.0642 -4.3672 0.0115 -0.0289 -17.3824 9.3137 8.0687 -4.3672 0.0115 -0.0289 39.3141 4.1780 0.3734 27.8347 2.1763 -0.1489 28.6437 -9.1944 -0.2391 0.0787 -1628.7826 -226.1981 -200.3324 -68.2305 0.6013 9.7312 -0.0860 -0.6050 0.1083 -287.2245 -268.2592 -71.4431 -0.0338 0.3458 17.7534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0937032 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.328798 0.000000 1.651895 5.456722 0.000000 1.649352 6.608299 2.789049 0.000000 1.651888 5.461098 2.782072 2.789175 0.000000 1.966311 3.824410 2.838502 2.834189 2.838658 0.000000 2.861447 2.472503 3.226177 4.168167 3.227287 1.530897 0.000000 4.258502 1.481826 4.627133 5.343377 4.632715 2.509705 1.524070 0.000000 2.465215 4.221868 2.973713 2.932899 3.729664 1.102734 2.224085 2.855765 0.000000 2.465403 4.224695 3.729662 2.933632 2.973697 1.102689 2.224370 2.860857 1.821471 0.000000 2.993593 2.730185 3.541865 4.418079 2.751213 2.159400 1.105942 2.173047 3.111676 2.533961 0.000000 2.987156 2.731832 2.743682 4.413247 3.534412 2.158865 1.106037 2.173057 2.536286 3.111112 1.786447 0.000000 4.623448 2.078077 5.315232 5.530790 4.824250 2.801815 2.193343 1.106925 3.255571 2.708327 2.533167 3.107378 0.000000 4.619962 2.078127 4.812089 5.528428 5.317504 2.802870 2.193185 1.106913 2.703604 3.264517 3.107167 2.531615 1.814857 0.000000 3.5322249 0.7017205 0.6926821 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= 99 99 99 99 99 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 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= 2080 NPrTT= 10338 LenC2= 1940 LenP2D= 6737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.42D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -840.247727867069 -840.327728348716 -0.080000481646 -840.695507317526 -0.367778968811 -840.717215892033 -0.021708574507 -840.727779032509 -0.010563140475 -840.728228873135 -0.000449840626 -840.728300562585 -0.000071689450 -840.728305482474 -0.000004919889 -840.728272554970 0.000032927504 -840.728272601778 -0.000000046808 -840.728272631826 -0.000000030048 -840.728272645223 -0.000000013397 -840.728272646388 -0.000000001165 -840.728272646425 -0.000000000037 -840.728272646423 0.000000000002 -840.728272646438 -0.000000000015 -840.728272646 16 8.398991474160e+02 -3.014344128920e+03 8.280345009868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 2818572288 MDV= 2805768536 LenX= 2805768536 LenY= 2805758095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11596312e+00 -1.10545245e+00 1.36220300e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 9 8 8 8 6 6 6 1 1 1 1 1 1 0.057445872 -0.038380894 0.000644615 0.062872692 0.050787440 -0.000096675 0.003006348 0.100575873 -0.157150426 -0.127616393 -0.133785719 0.001148064 0.001992489 0.104342018 0.154827689 0.056920017 -0.027358692 0.000386510 0.004809881 -0.002468685 0.000055526 -0.047936491 -0.034186896 0.000293396 -0.001176832 -0.003739368 -0.005632268 -0.001243290 -0.003569129 0.005648439 -0.002869105 0.001878284 0.006960400 -0.003167547 0.001821168 -0.006997835 -0.001465330 -0.007996189 0.008370476 -0.001572312 -0.007919212 -0.008457911 0.157150426 0.054148955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.831204922097 -840.831223755608 -0.000018833512 -840.831218399396 0.000005356213 -840.831227665962 -0.000009266566 -840.831227890144 -0.000000224182 -840.831227959010 -0.000000068866 -840.831227963690 -0.000000004680 -840.831227963872 -0.000000000182 -840.831227963902 -0.000000000030 -840.831227963923 -0.000000000021 -840.831227963921 0.000000000003 -840.831227964 11 8.378543180880e+02 -2.937323596166e+03 7.910420539004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 2818572288 MDV= 2805768536 LenX= 2805768536 LenY= 2805758095 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= 5050 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 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 -88.116158 -24.135465 -18.568820 -18.568356 -18.568343 -9.866790 -9.790721 -9.785895 -7.705201 -5.724389 -5.724330 -5.722729 -0.948564 -0.791129 -0.675131 -0.673927 -0.609972 -0.514585 -0.435205 -0.382430 -0.334502 -0.313096 -0.286147 -0.272679 -0.247296 -0.222969 -0.217694 -0.204020 -0.190378 -0.176478 -0.172698 -0.067939 -0.067725 -0.053636 -0.051233 -0.050881 -0.029284 0.100243 0.132394 0.161853 0.205185 0.206818 0.209702 0.233581 0.243908 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74107 1.22736 0.97743 1.00616 1.17269 0.47824 1.79668 1.79635 1.79628 0.20990 0.20886 0.20846 0.68653 0.69308 0.69553 0.47652 0.37365 0.34230 1.13100 0.86142 1.01808 0.93333 1.22842 1.26685 1.41289 0.44312 0.46334 0.51122 1.13281 0.85905 0.96612 1.01391 1.21629 1.12695 0.93065 0.54550 0.48345 0.37943 1.13282 0.85904 0.96708 1.01200 1.05933 0.97736 1.23746 0.45597 0.41298 0.53829 1.13281 0.85905 0.96612 1.01393 1.21651 1.12097 0.93639 0.54558 0.48023 0.38252 1.17440 0.81413 0.72112 0.74151 0.81020 0.86943 0.93940 0.12845 0.19469 0.25577 1.17424 0.81430 0.72715 0.59694 0.83297 0.89275 0.95952 0.01691 0.12563 0.20722 1.17459 0.81408 0.76417 0.59136 0.75408 0.78698 0.96824 0.06348 0.10186 0.18841 0.50764 0.25996 0.50767 0.25960 0.50583 0.24985 0.50571 0.24967 0.51674 0.29971 0.51673 0.29953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S F O O O C C C H H H H H H 1.112909 -0.269673 -0.654173 -0.652325 -0.654116 -0.649109 -0.347632 -0.207256 0.232402 0.232736 0.244324 0.244620 0.183552 0.183741 -1.00000 3.12085206e+00 -1.33347318e+00 8.47279456e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9324 -3.3894 0.0215 8.6262 -95.0313 -63.9825 -65.0789 -4.8408 0.0523 -0.0161 -20.3338 10.7151 9.6187 -4.8408 0.0523 -0.0161 41.6823 -1.1870 0.0411 32.2319 -1.6952 -0.1145 33.2691 -12.1060 -0.2598 0.0418 -1869.1596 -261.9532 -234.0112 -82.1767 1.1485 13.3977 0.0152 -0.0649 0.0557 -323.3484 -303.2850 -83.6590 0.0875 0.3911 20.8583 0 -840.831228 2.779E-9 2.788E-4 -15.1176588,7.966414,7.1512447,-3.5990125,0.0389031,-0.0119389 C01 [X(C3H6F1O3S1)] 2.8409003 -1.2939402 0.0103044 @ 0.000601116 -0.000574962 0.000012508 -0.000009824 -0.000002452 -0.000003512 0.000044305 0.000231990 -0.000411215 -0.000167129 -0.000194453 0.000002594 0.000043939 0.000235587 0.000403159 -0.001096336 0.000624329 -0.000014018 0.000256201 -0.000112247 -0.000021044 0.000155252 0.000381173 0.000009038 0.000116031 -0.000158339 -0.000062709 0.000125947 -0.000169181 0.000070561 -0.000019459 0.000059078 0.000114913 -0.000000734 0.000051978 -0.000104278 -0.000025905 -0.000182907 0.000119599 -0.000023404 -0.000189594 -0.000115597 135.0937032 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000132622 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6FO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.0937032 -1 1 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4923.inp" -scrdir="/scratch/" chk=000132622-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 19 16 16 16 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 (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| 0.001096 0.000280 0.008480 0.004942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.061550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.5959800183 100 228 100 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 0 135.0937032 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.328797 0.000000 1.651895 5.456722 0.000000 1.649352 6.608298 2.789049 0.000000 1.651889 5.461098 2.782073 2.789175 0.000000 1.966311 3.824410 2.838502 2.834190 2.838659 0.000000 2.861447 2.472503 3.226177 4.168167 3.227288 1.530897 0.000000 4.258501 1.481826 4.627133 5.343376 4.632716 2.509704 1.524069 0.000000 2.465214 4.221867 2.973713 2.932899 3.729664 1.102733 2.224085 2.855765 0.000000 2.465403 4.224695 3.729663 2.933632 2.973698 1.102689 2.224370 2.860857 1.821472 0.000000 2.993593 2.730185 3.541865 4.418079 2.751214 2.159401 1.105942 2.173047 3.111676 2.533961 0.000000 2.987156 2.731831 2.743681 4.413247 3.534412 2.158865 1.106037 2.173056 2.536285 3.111112 1.786447 0.000000 4.623447 2.078077 5.315232 5.530790 4.824250 2.801814 2.193342 1.106925 3.255571 2.708326 2.533167 3.107378 0.000000 4.619962 2.078127 4.812089 5.528428 5.317505 2.802870 2.193185 1.106913 2.703604 3.264517 3.107167 2.531615 1.814857 0.000000 C3H6FO3S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0937032 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(5,6,7)/CRV:5.1,6.1,7.1/rA:14SFO1O1O1CCCHHHHHH/rB:;s1;s1;s1;s1;s6;s2s7;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 3.5322239 0.7017205 0.6926822 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= 2080 NPrTT= 10338 LenC2= 1940 LenP2D= 6737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.42D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -840.311065741647 -840.486904564886 -0.175838823239 -840.703907148189 -0.217002583303 -840.058012654828 0.645894493361 -840.755508687454 -0.697496032626 -840.770856187751 -0.015347500297 -840.799645224177 -0.028789036427 -840.830150267626 -0.030505043448 -840.831172639099 -0.001022371474 -840.831212699724 -0.000040060625 -840.831215327924 -0.000002628200 -840.831215511615 -0.000000183691 -840.831225948826 -0.000010437211 -840.831225959690 -0.000000010864 -840.831225932961 0.000000026729 -840.831226012460 -0.000000079499 -840.831226023757 -0.000000011297 -840.831226024570 -0.000000000813 -840.831226024603 -0.000000000032 -840.831226024596 0.000000000007 -840.831226024613 -0.000000000017 -840.831226025 21 8.378543137657e+02 -2.937323554599e+03 7.910420347905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727579. IVT= 50142 IEndB= 50142 NGot= 2818572288 MDV= 2805768372 LenX= 2805768372 LenY= 2805757931 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= 5050 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13705206. 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= 5050 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= 5.18D-15 2.22D-09 XBig12= 1.55D+02 7.87D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.18D-15 2.22D-09 XBig12= 1.28D+02 2.46D+00. 42 vectors produced by pass 2 Test12= 5.18D-15 2.22D-09 XBig12= 3.57D-01 1.53D-01. 42 vectors produced by pass 3 Test12= 5.18D-15 2.22D-09 XBig12= 7.09D-04 3.81D-03. 33 vectors produced by pass 4 Test12= 5.18D-15 2.22D-09 XBig12= 1.07D-07 4.66D-05. 5 vectors produced by pass 5 Test12= 5.18D-15 2.22D-09 XBig12= 5.93D-12 3.53D-07. 3 vectors produced by pass 6 Test12= 5.18D-15 2.22D-09 XBig12= 9.67D-16 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.118 -0.319 63.738 0.001 0.005 61.350 152.828 -15.856 144.224 0.070 0.058 149.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT177.300S 2017-07-13T08:00:19.000+02:00 -88.11616 -24.13547 -18.56882 -18.56836 -18.56834 -9.86679 -9.79072 -9.78590 -7.70520 -5.72439 -5.72433 -5.72273 -0.94856 -0.79113 -0.67513 -0.67393 -0.60997 -0.51458 -0.43521 -0.38243 -0.33450 -0.31310 -0.28615 -0.27268 -0.24730 -0.22297 -0.21769 -0.20402 -0.19038 -0.17648 -0.17270 -0.06794 -0.06772 -0.05364 -0.05123 -0.05088 -0.02928 0.10024 0.13239 0.16185 0.20519 0.20682 0.20970 0.23358 0.24391 0.26028 0.29847 0.30884 0.32276 0.35769 0.36460 0.38672 0.41547 0.43247 0.44169 0.48053 0.48727 0.54712 0.55232 0.61756 0.67691 0.70170 0.77108 0.78441 0.78894 0.79996 0.90533 0.90832 0.92038 0.92474 0.96148 0.97947 0.98886 1.02487 1.06673 1.06908 1.09410 1.11693 1.15386 1.17304 1.21537 1.23447 1.32083 1.39656 1.52607 1.56686 1.74236 1.95850 5.23420 5.23814 5.25571 7.37906 22.56082 22.68888 22.76055 41.59284 41.60221 41.65094 53.05585 191.58577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S F O O O C C C H H H H H H 1.112910 -0.269673 -0.654174 -0.652325 -0.654116 -0.649105 -0.347637 -0.207252 0.232401 0.232735 0.244324 0.244621 0.183551 0.183741 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S F O O O C C C 1.112910 -0.269673 -0.654174 -0.652325 -0.654116 -0.183970 0.141308 0.160040 -1.00000 2.84776240e+00 1.27880018e+00 -5.02458481e-03 8.81175406e+01 -3.19398138e-01 6.37384880e+01 1.41820470e-03 4.94605455e-03 6.13503706e+01 -17.9542 -4.0053 -0.0025 -0.0017 0.0019 6.9787 39.1430 70.1247 96.9488 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 39.0456 70.0559 96.9462 133.0676 219.6239 222.8937 238.4097 343.4653 353.7497 422.8609 439.9389 591.9932 728.6902 784.6530 823.2742 881.6082 886.0256 897.2974 1029.4483 1052.4712 1076.9396 1142.2800 1200.0569 1251.3885 1268.8586 1303.1840 1371.9122 1418.3604 1463.0953 1485.1818 2990.0234 3007.8424 3039.0446 3050.7990 3080.4319 3129.2107 7.0593 1.9423 10.0101 2.9358 7.2128 8.0426 3.8502 10.5579 10.5380 6.1813 7.3421 6.6947 17.1887 1.2487 1.4245 16.0969 2.8983 8.7234 1.3027 4.4332 3.1094 1.2131 1.2175 1.3039 1.1065 1.3184 1.2656 1.1273 1.0942 1.0895 1.0561 1.0581 1.0546 1.1073 1.1077 1.1096 0.0063 0.0056 0.0554 0.0306 0.2050 0.2354 0.1289 0.7338 0.7770 0.6512 0.8373 1.3823 5.3775 0.4530 0.5689 7.3713 1.3406 4.1382 0.8134 2.8933 2.1248 0.9326 1.0331 1.2030 1.0496 1.3192 1.4035 1.3362 1.3801 1.4159 5.5628 5.6399 5.7386 6.0723 6.1928 6.4017 3.7675 0.5904 4.5654 3.8067 4.9081 5.0992 0.1871 16.2414 13.1084 76.9858 9.6755 47.9896 123.0258 0.1126 28.3854 189.8151 110.3710 71.0180 21.7916 8.5916 24.8903 4.3757 18.1693 1.9385 0.0100 10.2838 26.5198 4.8469 0.0392 12.0315 55.2807 17.1273 24.3042 22.1617 29.8864 21.8616 16 9 8 8 8 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.29 0.28 -0.03 -0.06 0.00 0.00 0.22 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