Gaussian 09 GINC-KIMIK2196 CBGUSER 000010023 EM64L-G09RevD.01 17-Apr-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 102.4942032 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30049.inp" -scrdir="/scratch/" chk=000010023.chk nprocshared=24 mem=100GB #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 000010023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 4 5 5 6 6 5 6 4 5 7 8 6 9 10 11 12 13 14 1.7786 1.3593 1.5297 1.523 1.0971 1.0971 1.519 1.0958 1.0964 1.0942 1.0942 1.0937 1.0939 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 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 3 3 11 2 2 2 4 4 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 4 13 14 13 14 14 111.0782 109.441 109.5535 109.9008 109.6618 107.1201 111.5765 110.0704 109.045 109.495 108.8465 107.717 110.4205 107.6342 107.7078 111.184 111.1608 108.596 109.2252 107.9572 108.1124 110.9144 111.6572 108.8633 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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 10 6 9 10 6 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 178.5524 -59.6743 58.2872 -59.9206 61.8527 179.8141 57.2499 179.0232 -63.0153 -179.426 -60.0218 61.0927 59.3164 178.7206 -60.1649 -58.1871 61.2172 -177.6683 -60.2603 -179.1295 59.2595 177.6345 58.7652 -62.8457 60.1215 -58.7477 179.6413 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= 1596 NPrTT= 7652 LenC2= 1522 LenP2D= 5505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.29D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00444 0.00499 0.03494 0.03747 0.04817 0.04934 0.05056 0.05523 0.05669 0.06004 0.08142 0.08209 0.11680 0.12025 0.15511 0.15927 0.16001 0.16070 0.20679 0.21268 0.22032 0.22272 0.24346 0.29428 0.30327 0.31125 0.34004 0.34019 0.34043 0.34174 0.34332 0.34395 0.34538 0.35626 0.43451 RFO step: Lambda=-4.32510904D-07. 1 2 3 0.00194822 0.00000254 0.00000000 0.00000218 0.00000095 0.00000095 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 3.57960 2.77633 2.92634 2.88825 2.09176 2.08747 2.88725 2.09800 2.09265 2.08084 2.08140 2.08841 2.09054 1.93744 1.91766 1.90707 1.91147 1.91741 1.87163 1.96470 1.92418 1.92438 1.88303 1.89781 1.86661 1.92986 1.83476 1.83337 1.96382 1.96811 1.92482 1.90602 1.85735 1.85919 1.95303 1.95605 1.92698 3.08507 -1.09459 0.96250 -1.08119 1.02233 3.07943 0.96775 3.07128 -1.15482 3.12985 -1.10760 1.08312 1.00929 3.05503 -1.03744 -1.04210 1.00364 -3.08883 -1.11727 3.11415 0.93860 3.03890 0.98714 -1.18841 1.02033 -1.03144 3.07620 -0.00014 -0.00009 0.00015 -0.00008 -0.00001 0.00000 -0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 -0.00009 -0.00004 0.00006 0.00013 -0.00004 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00015 0.00006 0.00002 0.00004 0.00007 -0.00005 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00017 -0.00006 0.00012 0.00005 -0.00013 -0.00011 -0.00019 -0.00041 0.00004 -0.00019 -0.00016 -0.00032 -0.00023 0.00032 -0.00016 -0.00037 0.00006 0.00011 0.00002 -0.00017 -0.00048 -0.00018 0.00109 -0.00014 -0.00009 -0.00018 -0.00018 -0.00005 0.00015 0.00025 -0.00006 -0.00076 -0.00022 0.00013 0.00001 0.00079 -0.00003 -0.00094 0.00000 -0.00051 -0.00076 0.00018 -0.00034 -0.00105 -0.00010 -0.00062 -0.00063 -0.00087 -0.00061 -0.00067 -0.00092 -0.00066 -0.00080 -0.00105 -0.00078 -0.00025 0.00049 -0.00010 -0.00030 0.00045 -0.00014 -0.00070 0.00005 -0.00054 -0.00044 -0.00011 0.00054 -0.00038 0.00008 0.00008 -0.00022 0.00003 0.00001 0.00014 0.00011 0.00024 -0.00003 0.00003 -0.00008 0.00029 -0.00018 -0.00029 0.00023 -0.00044 0.00012 0.00009 0.00079 -0.00075 0.00022 -0.00012 0.00030 0.00022 -0.00011 -0.00021 -0.00003 -0.00031 0.00054 -0.00035 0.00040 -0.00014 -0.00015 -0.00168 -0.00089 -0.00048 -0.00193 -0.00114 -0.00074 -0.00153 -0.00074 -0.00033 -0.00128 -0.00106 -0.00135 -0.00109 -0.00086 -0.00115 -0.00109 -0.00087 -0.00116 0.00020 -0.00051 -0.00053 -0.00022 -0.00093 -0.00094 -0.00051 -0.00122 -0.00124 -0.00061 -0.00018 0.00066 -0.00033 -0.00005 -0.00004 -0.00041 -0.00038 0.00005 -0.00005 -0.00004 -0.00008 -0.00025 0.00035 -0.00024 -0.00008 -0.00012 -0.00018 0.00025 -0.00062 -0.00035 -0.00009 0.00188 -0.00089 0.00013 -0.00030 0.00012 0.00017 0.00004 0.00005 -0.00008 -0.00107 0.00032 -0.00022 0.00042 0.00066 -0.00018 -0.00262 -0.00089 -0.00100 -0.00270 -0.00096 -0.00107 -0.00258 -0.00084 -0.00095 -0.00191 -0.00193 -0.00196 -0.00176 -0.00178 -0.00181 -0.00189 -0.00191 -0.00195 -0.00006 -0.00003 -0.00062 -0.00052 -0.00049 -0.00108 -0.00121 -0.00118 -0.00177 3.57899 2.77616 2.92700 2.88792 2.09171 2.08743 2.88684 2.09763 2.09269 2.08080 2.08135 2.08833 2.09028 1.93779 1.91742 1.90699 1.91135 1.91723 1.87189 1.96408 1.92382 1.92429 1.88492 1.89692 1.86674 1.92956 1.83487 1.83354 1.96386 1.96816 1.92474 1.90495 1.85768 1.85897 1.95345 1.95670 1.92680 3.08245 -1.09548 0.96151 -1.08389 1.02137 3.07835 0.96517 3.07043 -1.15577 3.12794 -1.10952 1.08116 1.00754 3.05325 -1.03925 -1.04399 1.00173 -3.09078 -1.11732 3.11412 0.93798 3.03839 0.98665 -1.18950 1.01912 -1.03262 3.07442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000051 0.005924 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.012653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 4 5 5 6 6 5 6 4 5 7 8 6 9 10 11 12 13 14 1.8942 1.4692 1.5486 1.5284 1.1069 1.1046 1.5279 1.1102 1.1074 1.1011 1.1014 1.1051 1.1063 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 4 5 5 7 3 3 3 6 6 9 1 1 1 3 3 11 2 2 2 4 4 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 4 13 14 13 14 14 111.0069 109.8739 109.267 109.5189 109.8595 107.2367 112.569 110.2473 110.2588 107.89 108.7363 106.949 110.5728 105.1237 105.0443 112.5183 112.7645 110.2842 109.2071 106.4185 106.5238 111.9004 112.0731 110.4076 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 10 6 9 10 6 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 176.7615 -62.7154 55.1474 -61.9478 58.5753 176.4381 55.448 175.9711 -66.1661 179.3272 -63.4606 62.0581 57.8283 175.0405 -59.4408 -59.7078 57.5043 -176.977 -64.0147 178.4276 53.7777 174.1164 56.5587 -68.0912 58.4606 -59.097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.4942032 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.386708 0.000000 2.715423 2.873385 0.000000 4.102515 2.348402 1.529749 0.000000 1.778639 4.263454 1.523035 2.517061 0.000000 5.234595 1.359302 2.521247 1.519036 3.870115 0.000000 2.902278 3.244820 1.097074 2.158904 2.158870 2.760527 0.000000 2.888620 2.536562 1.097096 2.160358 2.155846 2.741145 1.765167 0.000000 4.416484 3.286895 2.165991 1.095824 2.760768 2.149265 2.506443 3.069621 0.000000 4.385882 2.604449 2.153292 1.096354 2.734169 2.141361 3.059885 2.500821 1.770322 0.000000 2.353717 4.433576 2.172865 2.777953 1.094201 4.181315 3.076059 2.515205 3.122298 2.541355 0.000000 2.354727 4.881097 2.172574 2.786125 1.094200 4.201771 2.511732 3.073505 2.579669 3.107267 1.777120 0.000000 6.178956 1.990121 3.476294 2.165591 4.676191 1.093701 3.766680 3.745924 2.488515 2.478786 4.858171 4.884763 0.000000 5.377670 1.992207 2.784872 2.175001 4.205032 1.093915 2.573479 3.090748 2.525695 3.066642 4.751833 4.436202 1.779455 0.000000 8.5158203 0.9443465 0.8863855 -9.90418 -9.16589 -6.99131 -6.97770 -6.97758 -1.10830 -0.79661 -0.73103 -0.65262 -0.57495 -0.54207 -0.46194 -0.44898 -0.43231 -0.42206 -0.38458 -0.36893 -0.35543 -0.32575 -0.30792 -0.28453 -0.28121 -0.24898 -0.24819 0.01370 0.07002 0.08420 0.09253 0.12357 0.12752 0.14717 0.16094 0.16828 0.18486 0.19395 0.21387 0.23367 0.25062 0.27826 0.28505 0.28717 0.31291 0.33792 0.36467 0.37674 0.40106 0.42377 0.45079 0.48748 0.61679 0.70651 0.71648 0.73416 0.82490 0.84678 0.90009 0.93706 0.95258 0.98182 0.99307 1.03976 1.05053 1.09303 1.11613 1.13574 1.18872 1.21230 1.36881 1.89267 5.90783 5.90961 5.92305 8.70836 22.43971 22.53019 22.60558 22.65218 52.96254 217.59469 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 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 -100.68517 -24.25262 -9.97055 -9.94661 -9.90814 -9.90418 -9.16589 -6.99131 -6.97770 -6.97758 -1.10830 -0.79661 -0.73103 -0.65262 -0.57495 -0.54207 -0.46194 -0.44898 -0.43231 -0.42206 -0.38458 -0.36893 -0.35543 -0.32575 -0.30792 -0.28453 -0.28121 -0.24898 -0.24819 0.01370 0.07002 0.08420 0.09253 0.12357 0.12752 0.14717 0.16094 0.16828 0.18486 0.19395 0.21387 0.23367 0.25062 0.27826 0.28505 0.28717 0.31291 0.33792 0.36467 0.37674 0.40106 0.42377 0.45079 0.48748 0.61679 0.70651 0.71648 0.73416 0.82490 0.84678 0.90009 0.93706 0.95258 0.98182 0.99307 1.03976 1.05053 1.09303 1.11613 1.13574 1.18872 1.21230 1.36881 1.89267 5.90783 5.90961 5.92305 8.70836 22.43971 22.53019 22.60558 22.65218 52.96254 217.59469 0.39718 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0.06212 -0.00787 0.04212 -0.01092 1 Cl 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 C 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 H 1S 2S 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 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 1 Cl 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 C 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 H 1S|2S|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 0.74381 1.22407 0.97361 1.01210 1.08015 0.92067 1.79177 1.79515 1.80196 0.22822 0.22800 0.22759 0.78380 0.82640 0.91136 0.73146 0.79390 0.94353 1.13091 0.86145 1.01716 0.91640 1.41293 1.18132 1.35738 0.49823 0.35758 0.46594 1.17425 0.81428 0.72644 0.58195 0.84502 0.91109 0.92565 0.00984 0.15688 0.16838 1.17424 0.81424 0.72877 0.59633 0.86315 0.90355 0.92522 0.04515 0.15609 0.19608 1.17432 0.81414 0.73014 0.77030 0.81037 0.87828 0.96038 0.07528 0.15827 0.26000 1.17438 0.81418 0.76301 0.55912 0.94794 0.72386 0.91770 0.12193 0.05729 0.13902 0.51559 0.26760 0.51267 0.23975 0.51499 0.28657 0.51573 0.26545 0.51469 0.22414 0.51522 0.23005 0.52311 0.27789 0.52157 0.29161 -1.3931 2.8493 0.3661 3.1927 -52.0483 -43.9711 -42.1126 -1.4562 -2.6221 -0.4684 -6.0043 2.0729 3.9314 -1.4562 -2.6221 -0.4684 -88.7918 5.8501 -4.0851 -18.3948 16.0848 1.5917 -22.8105 1.7884 -0.3734 0.7324 -1326.4737 -160.2727 -78.1262 23.5045 -7.1099 41.1373 6.9541 -4.0700 2.2263 -236.9547 -221.4562 -41.5282 -3.5944 0.9539 15.2520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.4942032 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.596802 0.000000 2.821143 3.003323 0.000000 4.233192 2.443312 1.548553 0.000000 1.894243 4.363308 1.528396 2.535925 0.000000 5.377447 1.469171 2.559003 1.527866 3.904305 0.000000 2.972649 3.437117 1.106912 2.188309 2.166049 2.828271 0.000000 2.994494 2.628258 1.104640 2.178793 2.168715 2.767002 1.780485 0.000000 4.564151 3.389747 2.195574 1.110215 2.812810 2.146881 2.523830 3.101083 0.000000 4.534846 2.665470 2.193598 1.107380 2.751508 2.155831 3.106423 2.562230 1.782043 0.000000 2.426736 4.510331 2.199448 2.843704 1.101134 4.242884 3.101577 2.527036 3.242074 2.608562 0.000000 2.425780 5.026725 2.202707 2.836206 1.101429 4.273103 2.538793 3.105889 2.664023 3.132931 1.807362 0.000000 6.338924 2.073077 3.528575 2.194383 4.724902 1.105141 3.833228 3.798340 2.485391 2.513416 4.951747 4.963076 0.000000 5.482466 2.075282 2.793613 2.197393 4.236825 1.106265 2.613591 3.051574 2.564862 3.095663 4.806671 4.531352 1.815979 0.000000 7.9369825 0.8865564 0.8339135 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= 83 83 83 83 83 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 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= 1596 NPrTT= 7652 LenC2= 1519 LenP2D= 5444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.37D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -716.616190387175 -716.647069079674 -0.030878692499 -716.719561454330 -0.072492374656 -716.721329939747 -0.001768485417 -716.722409294657 -0.001079354910 -716.722417444381 -0.000008149725 -716.722419905093 -0.000002460712 -716.722457394339 -0.000037489246 -716.722457433248 -0.000000038909 -716.722457428562 0.000000004685 -716.722457452546 -0.000000023983 -716.722457452877 -0.000000000332 -716.722457452890 -0.000000000013 -716.722457452886 0.000000000004 -716.722457453 14 7.146931260061e+02 -2.273410022616e+03 5.532312137363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7323523. IVT= 42266 IEndB= 42266 NGot= 13421772800 MDV= 13415356300 LenX= 13415356300 LenY= 13415348803 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.48094922e-01 1.12101975e+00 1.44030682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 6 6 6 6 1 1 1 1 1 1 1 1 0.033628255 -0.024113852 0.008584257 -0.012712426 -0.065615299 -0.032048186 0.000375351 0.001377918 -0.001193831 0.001490431 -0.000139892 0.000899863 -0.025119190 0.017773406 -0.005645114 0.007858311 0.052082219 0.022487478 0.001840107 -0.001256154 0.006592518 -0.000467935 -0.004754940 -0.001857005 -0.000233420 0.007599180 0.002952566 -0.001635480 0.002614516 -0.007224771 -0.000572518 0.000577891 -0.005421004 0.001052481 0.005101701 0.002261789 -0.006824802 0.007790302 -0.000958586 0.001320837 0.000963004 0.010570028 0.065615299 0.016926414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.734502040283 -716.734527182870 -0.000025142587 -716.734526653689 0.000000529181 -716.734527679887 -0.000001026197 -716.734527697742 -0.000000017856 -716.734527700543 -0.000000002800 -716.734527700629 -0.000000000086 -716.734527700643 -0.000000000014 -716.734527700637 0.000000000006 -716.734527701 9 7.141487380802e+02 -2.255884010227e+03 5.448934703536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7323523. IVT= 42266 IEndB= 42266 NGot= 13421772800 MDV= 13415356300 LenX= 13415356300 LenY= 13415348803 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= 3570 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 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 -100.682402 -24.244191 -9.979578 -9.958256 -9.921233 -9.913847 -9.161100 -6.986809 -6.973261 -6.973092 -1.061211 -0.773485 -0.729390 -0.658344 -0.577025 -0.542811 -0.453516 -0.437292 -0.421246 -0.409681 -0.374337 -0.365612 -0.348363 -0.322630 -0.311503 -0.286070 -0.283595 -0.249015 -0.248386 -0.026681 0.027640 0.073340 0.087285 0.114867 0.119335 0.139126 0.149189 0.155929 0.176251 0.188190 0.204519 0.225309 0.246574 0.273066 0.281155 0.282043 0.300308 0.335515 0.345077 0.382570 0.394885 0.419753 0.433167 0.482093 0.613686 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57.402528 57.392598 57.373697 135.446679 561.725402 7.141487380802D+02 PT338S 2017-04-17T04:42:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F C C C C H H H H H H H H -0.017532 -0.199297 -0.313786 -0.402829 -0.631481 -0.218436 0.216806 0.247576 0.198447 0.218816 0.261169 0.254724 0.199000 0.186825 0.00000 -9.91385 -9.16110 -6.98681 -6.97326 -6.97309 -1.06121 -0.77349 -0.72939 -0.65834 -0.57703 -0.54281 -0.45352 -0.43729 -0.42125 -0.40968 -0.37434 -0.36561 -0.34836 -0.32263 -0.31150 -0.28607 -0.28359 -0.24901 -0.24839 -0.02668 0.02764 0.07334 0.08728 0.11487 0.11934 0.13913 0.14919 0.15593 0.17625 0.18819 0.20452 0.22531 0.24657 0.27307 0.28116 0.28204 0.30031 0.33552 0.34508 0.38257 0.39489 0.41975 0.43317 0.48209 0.61369 0.70220 0.71506 0.73326 0.81711 0.84364 0.90129 0.93542 0.94602 0.97645 0.97924 1.02395 1.04859 1.08086 1.10022 1.11714 1.16646 1.18880 1.36345 1.83985 5.90819 5.91067 5.92891 8.67671 22.42555 22.51827 22.59294 22.63590 52.94026 217.55253 1 2 3 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-0.73971 -0.03826 -0.92195 0.04348 0.36561 -0.56044 -0.18953 2.13943 -1.23140 -1.00293 -0.01766 -0.48215 0.17663 0.35007 -0.03482 -0.00209 0.00005 -0.04891 -0.10823 0.09523 0.05836 -0.00807 0.03809 -0.01014 1 Cl 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 C 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 H 1S 2S 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 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 1 Cl 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 C 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 H 1S|2S|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 0.74383 1.22404 0.97394 1.01232 1.08070 0.92850 1.79054 1.79536 1.80157 0.22878 0.22842 0.22798 0.76231 0.82378 0.90217 0.75457 0.83481 0.95957 1.13100 0.86141 1.01987 0.93402 1.40350 1.17059 1.33350 0.51180 0.40121 0.47959 1.17428 0.81430 0.72677 0.59311 0.83571 0.90952 0.92195 0.00523 0.15568 0.16297 1.17428 0.81427 0.72799 0.60953 0.85266 0.89415 0.92326 0.04018 0.15222 0.19792 1.17447 0.81412 0.73306 0.78079 0.77656 0.85507 0.94628 0.08740 0.17436 0.24335 1.17454 0.81415 0.76218 0.60623 0.93262 0.70691 0.88397 0.12141 0.06924 0.13785 0.51085 0.27411 0.50863 0.24399 0.50861 0.29409 0.51018 0.26674 0.51103 0.22780 0.51150 0.23526 0.51554 0.27823 0.51416 0.28904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F C C C C H H H H H H H H -0.073202 -0.246482 -0.299515 -0.386467 -0.585458 -0.209110 0.215041 0.247376 0.197297 0.223080 0.261176 0.253236 0.206228 0.196799 0.00000 -5.95241223e-01 1.28084181e+00 2.07919952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5130 3.2556 0.5285 3.6286 -53.8268 -43.9106 -42.1215 -1.9973 -3.4724 -0.6641 -7.2071 2.7090 4.4981 -1.9973 -3.4724 -0.6641 -93.8845 7.4171 -4.1184 -19.4289 19.4136 2.7526 -23.5845 2.1902 -0.2902 1.0589 -1422.5373 -166.0199 -81.3317 21.3629 -19.7563 44.1715 6.1895 -13.0503 1.2654 -250.8465 -235.4880 -43.3646 -4.9541 -1.8966 16.0507 0 -716.7345277 2.772E-9 7.72E-5 -5.3583283,2.0140976,3.3442307,-1.4849734,-2.5816201,-0.4937056 C01 [X(C4H8Cl1F1)] -0.5952412 1.2808418 0.20792 @ -0.000119756 0.000077455 -0.000020367 0.000088039 0.000068557 0.000025093 0.000162419 -0.000090641 0.000030100 -0.000246114 0.000208161 0.000094270 0.000086554 -0.000128441 0.000065521 0.000042521 -0.000076197 -0.000048755 0.000006534 0.000023459 -0.000003798 0.000004886 0.000012269 -0.000021298 0.000090635 -0.000072579 -0.000067001 -0.000043714 -0.000032894 -0.000017730 -0.000005727 0.000007423 0.000000945 -0.000020032 0.000013916 -0.000018776 -0.000007767 -0.000001311 0.000038637 -0.000038480 -0.000009178 -0.000056843 102.4942032 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000010023 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8ClF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.4942032 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3829.inp" -scrdir="/scratch/" chk=000010023-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 000010023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 (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| 0.000254 0.000081 0.021050 0.010279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.093529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 280.1072880236 84 188 84 29 29 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 0 102.4942032 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.596801 0.000000 2.821142 3.003323 0.000000 4.233193 2.443312 1.548553 0.000000 1.894243 4.363307 1.528395 2.535925 0.000000 5.377447 1.469171 2.559003 1.527865 3.904305 0.000000 2.972649 3.437117 1.106912 2.188309 2.166049 2.828270 0.000000 2.994493 2.628258 1.104640 2.178793 2.168714 2.767002 1.780485 0.000000 4.564151 3.389747 2.195574 1.110215 2.812810 2.146881 2.523829 3.101083 0.000000 4.534846 2.665470 2.193597 1.107380 2.751507 2.155831 3.106422 2.562230 1.782043 0.000000 2.426736 4.510332 2.199448 2.843705 1.101134 4.242884 3.101577 2.527036 3.242074 2.608562 0.000000 2.425780 5.026725 2.202706 2.836206 1.101429 4.273103 2.538793 3.105889 2.664022 3.132930 1.807362 0.000000 6.338925 2.073078 3.528576 2.194383 4.724902 1.105142 3.833229 3.798340 2.485392 2.513417 4.951748 4.963076 0.000000 5.482466 2.075282 2.793613 2.197393 4.236824 1.106265 2.613590 3.051573 2.564862 3.095663 4.806671 4.531351 1.815979 0.000000 C4H8ClF C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.4942032 AuxInfo=1/0/N:3,4,5,6,1,2/rA:14ClFCCCCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 7.9369824 0.8865565 0.8339136 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= 1596 NPrTT= 7652 LenC2= 1519 LenP2D= 5444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.37D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -716.636561125205 -716.660771715762 -0.024210590557 -716.730281621495 -0.069509905733 -716.731946009727 -0.001664388232 -716.734558407294 -0.002612397567 -716.734583028654 -0.000024621360 -716.734590763616 -0.000007734962 -716.734534087225 0.000056676391 -716.734534118889 -0.000000031664 -716.734534108925 0.000000009964 -716.734534153794 -0.000000044869 -716.734534154316 -0.000000000521 -716.734534154346 -0.000000000030 -716.734534154334 0.000000000011 -716.734534154 14 7.141488281168e+02 -2.255884335538e+03 5.448936852427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322319. IVT= 41062 IEndB= 41062 NGot= 2818572288 MDV= 2812156992 LenX= 2812156992 LenY= 2812149495 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= 3570 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= 2818572060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7298162. 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= 3570 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= 3.54D-15 2.22D-09 XBig12= 5.96D+01 3.66D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.54D-15 2.22D-09 XBig12= 6.02D+00 7.37D-01. 42 vectors produced by pass 2 Test12= 3.54D-15 2.22D-09 XBig12= 2.17D-02 2.39D-02. 42 vectors produced by pass 3 Test12= 3.54D-15 2.22D-09 XBig12= 8.33D-06 3.43D-04. 20 vectors produced by pass 4 Test12= 3.54D-15 2.22D-09 XBig12= 3.82D-10 3.07D-06. 3 vectors produced by pass 5 Test12= 3.54D-15 2.22D-09 XBig12= 1.81D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 191 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.302 -6.767 46.989 1.293 -1.525 41.668 92.749 -14.054 77.276 6.042 -1.169 65.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.300S 2017-04-17T04:42:33.000+02:00 -100.68239 -24.24418 -9.97958 -9.95825 -9.92124 -9.91385 -9.16109 -6.98680 -6.97325 -6.97308 -1.06121 -0.77348 -0.72939 -0.65834 -0.57702 -0.54281 -0.45352 -0.43729 -0.42124 -0.40968 -0.37434 -0.36561 -0.34836 -0.32263 -0.31150 -0.28606 -0.28359 -0.24901 -0.24838 -0.02668 0.02764 0.07334 0.08729 0.11487 0.11934 0.13913 0.14919 0.15593 0.17625 0.18819 0.20452 0.22531 0.24657 0.27307 0.28115 0.28205 0.30031 0.33552 0.34508 0.38256 0.39489 0.41975 0.43317 0.48209 0.61372 0.70221 0.71507 0.73329 0.81711 0.84365 0.90130 0.93543 0.94601 0.97647 0.97924 1.02396 1.04859 1.08086 1.10022 1.11714 1.16646 1.18880 1.36344 1.83985 5.90818 5.91067 5.92894 8.67673 22.42555 22.51827 22.59294 22.63590 52.94027 217.55254 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F C C C C H H H H H H H H -0.073198 -0.246477 -0.299457 -0.386683 -0.585440 -0.209039 0.215043 0.247372 0.197332 0.223134 0.261170 0.253230 0.206223 0.196790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl F C C C C -0.073198 -0.246477 0.162958 0.033783 -0.071039 0.193973 0.00000 -6.57355914e-01 1.24619356e+00 2.30003865e-01 6.73015523e+01 -6.76720937e+00 4.69891215e+01 1.29344379e+00 -1.52546801e+00 4.16684819e+01 -2.0197 -0.0030 -0.0028 -0.0026 8.4661 11.3766 68.5355 79.7862 125.0429 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 68.5060 79.6660 125.0404 168.9316 288.8604 323.2119 471.7918 680.8766 757.4436 806.5419 876.7706 911.3543 1018.1111 1056.5986 1079.7952 1087.8816 1143.8788 1196.0164 1252.4630 1266.8672 1289.5500 1321.5395 1368.9573 1374.1899 1448.4760 1459.3404 1468.8179 1483.9274 2977.1291 3005.1405 3006.4973 3036.3115 3046.3598 3074.2521 3080.7416 3128.9323 4.7880 2.5102 3.3556 2.6371 3.5525 3.8677 2.7640 6.1032 1.1818 1.5146 2.4112 1.7731 2.4307 1.7066 2.1662 2.3073 1.3543 1.2103 1.2326 1.2341 1.0901 1.2842 1.5231 1.2405 1.0856 1.0935 1.0901 1.0913 1.0606 1.0625 1.0593 1.0948 1.0572 1.1029 1.1102 1.1112 0.0132 0.0094 0.0309 0.0443 0.1746 0.2381 0.3625 1.6670 0.3995 0.5805 1.0921 0.8677 1.4845 1.1225 1.4881 1.6089 1.0440 1.0201 1.1392 1.1670 1.0681 1.3214 1.6817 1.3802 1.3420 1.3720 1.3856 1.4158 5.5388 5.6534 5.6417 5.9468 5.7808 6.1411 6.2079 6.4096 3.3141 1.1359 0.4482 4.4694 2.3569 11.9968 4.3953 33.5868 5.8583 11.7581 12.6905 17.5346 38.6238 8.6285 5.7951 0.5467 3.1032 8.1383 4.5250 8.5038 0.5780 26.2697 1.7393 8.6694 5.1779 5.1776 4.2905 12.0923 19.9110 26.6968 29.6490 23.8463 30.0921 15.5496 50.9623 27.4627 17 9 6 6 6 6 1 1 1 1 1 1 1 1 0.10 0.11 0.08 -0.25 0.13 -0.10 0.04 -0.14 -0.04 0.03 -0.10 0.06 -0.01 -0.16 -0.19 0.03 -0.04 0.12 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