Gaussian 09 GINC-KIMIK2120 CBGUSER 000162049 EM64L-G09RevD.01 4-Sep-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 122.9375 0 1 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13213.inp" -scrdir="/scratch/" chk=000162049.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 000162049 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 5 5 6 6 6 4 5 4 6 5 7 8 9 10 11 12 1.7876 1.785 1.4279 1.4217 1.5232 1.096 1.0942 1.0946 1.0947 1.0934 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 1 1 1 3 3 5 2 2 2 4 4 8 3 3 3 10 10 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 3 5 7 5 7 7 4 8 9 8 9 9 10 11 12 11 12 12 112.8725 109.0085 108.5923 108.6403 108.763 110.3935 111.3951 110.4498 107.5842 106.2643 111.728 111.4683 109.1243 111.432 111.3346 107.727 110.7614 108.0895 107.3034 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 6 6 6 4 4 4 1 1 1 3 3 3 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 1 5 7 10 11 12 2 8 9 2 8 9 2 8 9 59.2567 177.4973 -60.0009 46.0409 -78.1632 164.4442 -179.9929 -60.2778 62.1131 61.5041 -178.7807 -56.3898 -60.3904 59.3248 -178.2843 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 55 100 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 12 12 12 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= 7402 LenC2= 1513 LenP2D= 5171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.77D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00714 0.01327 0.03436 0.05217 0.06092 0.07847 0.10234 0.10748 0.12280 0.13521 0.15772 0.16031 0.16259 0.16636 0.17361 0.19935 0.22166 0.24322 0.24617 0.28336 0.32214 0.34109 0.34189 0.34315 0.34412 0.34673 0.35066 0.40646 0.45516 RFO step: Lambda=-6.08629948D-08. 1 2 3 0.00124865 0.00000120 0.00000000 0.00000116 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.77242 3.57490 2.62944 2.78751 2.86226 2.08677 2.07230 2.07548 2.09193 2.08729 2.07624 2.01087 1.93092 1.81750 1.75540 1.93645 2.00237 2.00238 1.90786 1.84891 1.86279 1.94418 1.94224 1.95317 1.93150 1.91070 1.84205 1.92341 1.92350 1.93127 1.26787 -3.00712 -0.70284 0.96368 -1.15971 3.04441 -2.91623 -0.87898 1.31381 1.28918 -2.95675 -0.76396 -1.01509 1.02216 -3.06823 -0.00008 -0.00005 0.00003 0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00042 -0.00027 0.00006 -0.00005 0.00012 0.00003 0.00004 0.00003 0.00010 0.00009 -0.00002 -0.00004 0.00006 0.00002 0.00013 -0.00007 -0.00017 0.00007 0.00020 0.00013 0.00013 -0.00010 -0.00022 -0.00009 0.00003 0.00020 0.00000 -0.00026 0.00000 0.00005 0.00075 0.00078 0.00066 0.00033 0.00050 0.00034 -0.00009 0.00013 -0.00024 -0.00014 0.00008 -0.00029 0.00011 0.00032 -0.00004 -0.00017 -0.00023 0.00009 0.00008 0.00003 -0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00011 -0.00004 -0.00010 0.00015 -0.00007 -0.00007 0.00005 0.00005 0.00008 -0.00010 0.00000 -0.00018 -0.00017 0.00010 0.00009 0.00013 0.00003 -0.00003 0.00002 -0.00004 0.00158 0.00171 0.00170 0.00046 0.00053 0.00051 0.00050 0.00056 0.00055 0.00045 0.00052 0.00050 -0.00060 -0.00050 0.00015 0.00004 0.00015 0.00002 0.00003 0.00005 0.00006 0.00006 0.00000 -0.00003 0.00002 0.00013 0.00009 -0.00017 -0.00003 0.00000 0.00012 0.00017 0.00018 -0.00002 -0.00032 -0.00010 -0.00015 0.00003 0.00010 -0.00018 0.00013 0.00008 0.00073 0.00080 0.00062 0.00191 0.00221 0.00204 0.00038 0.00066 0.00027 0.00036 0.00064 0.00026 0.00056 0.00084 0.00045 3.77182 3.57440 2.62959 2.78755 2.86240 2.08680 2.07234 2.07553 2.09199 2.08735 2.07624 2.01084 1.93094 1.81763 1.75549 1.93629 2.00234 2.00238 1.90799 1.84908 1.86297 1.94416 1.94191 1.95308 1.93135 1.91072 1.84216 1.92324 1.92363 1.93135 1.26859 -3.00632 -0.70222 0.96559 -1.15750 3.04645 -2.91585 -0.87833 1.31409 1.28954 -2.95611 -0.76370 -1.01453 1.02300 -3.06777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000022 0.004435 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 5 5 6 6 6 4 5 4 6 5 7 8 9 10 11 12 1.9963 1.8918 1.3914 1.4751 1.5146 1.1043 1.0966 1.0983 1.107 1.1045 1.0987 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 1 1 1 3 3 5 2 2 2 4 4 8 3 3 3 10 10 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 3 5 7 5 7 7 4 8 9 8 9 9 10 11 12 11 12 12 115.2144 110.6333 104.1352 100.5768 110.9506 114.7271 114.7278 109.3125 105.9345 106.73 111.3931 111.282 111.9086 110.667 109.4748 105.5419 110.2035 110.2086 110.6536 -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 6 6 6 4 4 4 1 1 1 3 3 3 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 1 5 7 10 11 12 2 8 9 2 8 9 2 8 72.6434 -172.2952 -40.2699 55.215 -66.4464 174.4319 -167.0879 -50.3621 75.276 73.8646 -169.4096 -43.7715 -58.1603 58.5655 -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 0 122.9375 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 4.326206 0.000000 2.626254 3.042943 0.000000 1.787587 2.721417 1.427925 0.000000 2.692933 1.784963 2.399652 1.523203 0.000000 2.979363 4.352865 1.421713 2.374525 3.697851 0.000000 2.376750 2.938942 2.081041 1.095951 2.176972 2.646999 0.000000 2.904681 2.358685 3.362968 2.179764 1.094178 4.536364 2.536931 0.000000 2.917642 2.340663 2.649564 2.176871 1.094616 3.982310 3.091308 1.783309 0.000000 3.199428 4.577004 2.087331 2.560638 4.006626 1.094683 2.362197 4.688309 4.537870 0.000000 2.716875 5.099482 2.085170 2.803013 4.125552 1.093415 3.241900 4.883008 4.238563 1.800684 0.000000 4.026846 4.775893 2.040898 3.285367 4.433711 1.094001 3.543383 5.373117 4.624778 1.771687 1.761809 0.000000 3.5633310 1.3442292 1.0128198 -9.94437 -9.18694 -9.17585 -7.01187 -7.00172 -6.99919 -6.99866 -6.98773 -6.98711 -0.98943 -0.81656 -0.78689 -0.67874 -0.62449 -0.56025 -0.48397 -0.44610 -0.44607 -0.40810 -0.39522 -0.37211 -0.36416 -0.30381 -0.28211 -0.27058 -0.26185 -0.25630 -0.23601 -0.02150 0.02512 0.05585 0.08085 0.10767 0.12467 0.14732 0.14911 0.18039 0.18088 0.19765 0.23610 0.23839 0.27062 0.28772 0.31778 0.33602 0.34605 0.37251 0.43292 0.53749 0.59309 0.63249 0.68745 0.69372 0.69695 0.72277 0.74369 0.82000 0.84628 0.87317 0.91247 0.95316 1.00834 1.02997 1.05788 1.09174 1.12105 1.16851 1.22970 1.67386 5.88678 5.89568 5.89770 5.90415 5.91532 5.91819 8.59430 8.75449 22.42860 22.51516 22.56801 41.50020 217.46457 217.64913 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 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 -100.70570 -100.69548 -18.79242 -10.01942 -9.96304 -9.94437 -9.18694 -9.17585 -7.01187 -7.00172 -6.99919 -6.99866 -6.98773 -6.98711 -0.98943 -0.81656 -0.78689 -0.67874 -0.62449 -0.56025 -0.48397 -0.44610 -0.44607 -0.40810 -0.39522 -0.37211 -0.36416 -0.30381 -0.28211 -0.27058 -0.26185 -0.25630 -0.23601 -0.02150 0.02512 0.05585 0.08085 0.10767 0.12467 0.14732 0.14911 0.18039 0.18088 0.19765 0.23610 0.23839 0.27062 0.28772 0.31778 0.33602 0.34605 0.37251 0.43292 0.53749 0.59309 0.63249 0.68745 0.69372 0.69695 0.72277 0.74369 0.82000 0.84628 0.87317 0.91247 0.95316 1.00834 1.02997 1.05788 1.09174 1.12105 1.16851 1.22970 1.67386 5.88678 5.89568 5.89770 5.90415 5.91532 5.91819 8.59430 8.75449 22.42860 22.51516 22.56801 41.50020 217.46457 217.64913 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00023 0.00134 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00410 0.01803 0.02358 0.01546 -0.00589 -0.00908 0.00000 0.00804 0.00776 0.00173 -0.00024 -0.00046 0.00239 0.00079 0.00004 0.00006 -0.00014 -0.00011 0.00093 -0.00883 -0.00471 0.00336 -0.00014 0.00395 0.00197 -0.00017 0.00199 -0.00093 0.00048 0.00019 0.00564 0.00391 0.00219 -0.00316 0.00342 0.00103 0.00275 -0.00211 0.00195 -0.01732 0.00624 0.00484 -0.00684 -0.00180 0.00520 -0.00209 0.00996 -0.00011 -0.00519 -0.00098 0.01454 -0.00312 0.00179 0.00819 -0.00542 0.00271 0.01346 0.00257 -0.00509 0.00056 -0.00084 -0.00005 -0.00113 -0.00387 -0.00151 0.00075 0.07567 0.08094 -0.00062 -0.00009 -0.00020 -0.00012 -1.02283 -1.11834 0.67118 0.00002 0.00000 0.00001 0.00001 0.00001 -0.32925 -0.00062 0.00381 0.00000 -0.00002 0.00003 0.00000 0.00000 0.01227 0.05413 0.07087 0.04659 -0.01775 -0.02743 0.00000 0.02435 0.02351 0.00527 -0.00072 -0.00141 0.00734 0.00235 0.00012 0.00017 -0.00047 -0.00032 0.00280 -0.02699 -0.01472 0.01019 -0.00036 0.01205 0.00567 -0.00065 0.00614 -0.00270 0.00132 0.00049 0.01671 0.01180 0.00630 -0.00929 0.01023 0.00301 0.00854 -0.00586 0.00596 -0.05029 0.01838 0.01415 -0.01953 -0.00518 0.01485 -0.00584 0.02843 -0.00011 -0.01472 -0.00297 0.04129 -0.00923 0.00538 0.02351 -0.01584 0.00791 0.03903 0.00700 -0.01454 0.00213 -0.00316 -0.00020 -0.00430 -0.01478 -0.00582 0.00292 0.31113 0.33328 -0.00210 -0.00031 -0.00073 -0.00025 1.23993 1.35681 0.01160 -0.00001 -0.00002 -0.00011 -0.00009 -0.00007 0.53695 0.00085 -0.00652 0.00003 0.00001 -0.00005 -0.00004 0.00001 -0.02678 -0.12016 -0.15808 -0.10511 0.04021 0.06257 0.00001 -0.05598 -0.05427 -0.01254 0.00167 0.00343 -0.01787 -0.00520 -0.00020 -0.00017 0.00165 0.00064 -0.00641 0.06478 0.03841 -0.02365 0.00019 -0.02864 -0.01050 0.00269 -0.01531 0.00523 -0.00172 -0.00032 -0.03521 -0.02702 -0.01152 0.01898 -0.02256 -0.00609 -0.02178 0.00851 -0.01449 0.09621 -0.03789 -0.02784 0.03410 0.00933 -0.02565 0.00887 -0.04939 -0.00212 0.02448 0.00691 -0.06923 0.01948 -0.01191 -0.04221 0.03103 -0.01540 -0.07366 -0.00858 0.02504 -0.00921 0.01433 0.00119 0.02011 0.06894 0.02785 -0.01429 -1.78378 -1.92456 0.01604 0.00242 0.00600 0.00233 -0.92456 -1.01860 -0.00298 0.00002 0.00004 0.00026 0.00023 0.00016 0.57308 0.00160 -0.00674 -0.00010 0.00011 -0.00003 0.00011 -0.00004 -0.04316 -0.18815 -0.24464 -0.15919 0.06068 0.09294 -0.00003 -0.08233 -0.07855 -0.01608 0.00238 0.00387 -0.02070 -0.00894 -0.00071 -0.00152 -0.00061 0.00158 -0.01031 0.08902 0.03566 -0.03768 0.00411 -0.04203 -0.03274 -0.00266 -0.01809 0.01467 -0.01088 -0.00563 -0.07938 -0.04651 -0.03810 0.04747 -0.04501 -0.01589 -0.02403 0.04619 -0.02064 0.29461 -0.09565 -0.08021 0.13299 0.03380 -0.10222 0.04573 -0.19627 0.01125 0.10841 0.01305 -0.30354 0.04968 -0.02687 -0.16286 0.09822 -0.04979 -0.25751 -0.06814 0.10895 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0.04266 -0.02367 -0.00639 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22404 0.97389 1.01187 1.08315 0.91786 1.79480 1.79207 1.80190 0.22790 0.22797 0.22732 0.82262 0.78941 0.91363 0.79486 0.71005 0.93357 0.74382 1.22406 0.97371 1.01222 1.08407 0.91880 1.79410 1.79179 1.80257 0.22801 0.22810 0.22754 0.81370 0.78559 0.91916 0.78234 0.70664 0.95406 1.13234 0.85940 0.94572 0.88579 1.07172 1.10628 1.25944 0.24127 0.27802 0.41301 1.17454 0.81400 0.75115 0.65186 0.84873 0.73094 0.94921 0.03601 0.07217 0.22486 1.17433 0.81408 0.73191 0.76329 0.81846 0.85596 0.97778 0.07230 0.15090 0.24767 1.17428 0.81436 0.74983 0.64950 0.75616 0.96520 0.94976 0.06730 0.20837 0.17690 0.51389 0.20536 0.50955 0.21330 0.50736 0.19766 0.51829 0.27155 0.51504 0.24524 0.51646 0.24050 -1.3667 -0.4021 0.9945 1.7374 -50.5253 -50.9047 -49.0804 -6.4902 -0.9555 1.0665 -0.3552 -0.7345 1.0897 -6.4902 -0.9555 1.0665 -36.9871 25.2712 -2.7421 -6.6424 9.1526 -3.2724 -6.2459 5.8991 -1.3607 -0.3436 -867.0143 -410.9880 -77.2837 -64.4831 2.0482 -64.2486 -5.0387 -6.3614 -1.8177 -195.6924 -156.6027 -84.8875 0.8920 3.2987 -20.5077 0 0 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 4.536233 0.000000 2.806932 3.247227 0.000000 1.996278 2.787136 1.391438 0.000000 2.784972 1.891756 2.395284 1.514641 0.000000 3.346649 4.471119 1.475089 2.420897 3.752870 0.000000 2.452307 3.012559 2.107360 1.104273 2.216497 2.627442 0.000000 2.835226 2.433184 3.340381 2.169894 1.096616 4.579144 2.574584 0.000000 3.090553 2.445645 2.574353 2.169785 1.098295 4.027734 3.121284 1.818684 0.000000 3.794048 4.479544 2.134002 2.685942 4.051274 1.106999 2.426415 4.781525 4.569623 0.000000 2.934796 5.227053 2.117145 2.748821 4.163472 1.104546 2.975294 4.840846 4.390665 1.813842 0.000000 4.285362 4.960566 2.061922 3.307246 4.447349 1.098698 3.622583 5.386758 4.538504 1.809107 1.811973 0.000000 3.0231879 1.2546827 0.9252027 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 7402 LenC2= 1503 LenP2D= 5093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 7.44D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1112.74121017000 -1112.74198500985 -0.000774839852 -1112.80100315396 -0.059018144104 -1112.80730161807 -0.006298464116 -1112.82034263764 -0.013041019571 -1112.82048549775 -0.000142860102 -1112.82051689594 -0.000031398192 -1112.82051724514 -0.000000349199 -1112.82072716320 -0.000209918065 -1112.82072723368 -0.000000070480 -1112.82072719973 0.000000033947 -1112.82072726009 -0.000000060355 -1112.82072726075 -0.000000000665 -1112.82072726078 -0.000000000025 -1112.82072726077 0.000000000004 -1112.82072726 15 1.109833213285e+03 -3.373135621634e+03 7.827752660998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.37717695e-01 -1.58203633e-01 3.91269437e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 8 6 6 6 1 1 1 1 1 1 -0.025144225 -0.044187214 -0.004614024 0.025498740 0.026329001 0.009332342 0.024668834 -0.003303072 -0.008310499 0.023775113 0.032537971 -0.004503743 -0.013780420 -0.017287204 -0.008690916 -0.018499046 0.016991497 0.001742062 -0.002119451 -0.002458113 0.008131045 -0.002033116 -0.003667142 0.003077880 -0.005283114 -0.001850124 -0.003335598 -0.003681145 -0.001790791 0.009515674 -0.005904369 -0.006834967 -0.000183659 0.002502198 0.005520158 -0.002160564 0.044187214 0.014854885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.83729620473 -1112.83730545007 -0.000009245341 -1112.83730538045 0.000000069611 -1112.83730550077 -0.000000120312 -1112.83730550395 -0.000000003179 -1112.83730550555 -0.000000001601 -1112.83730550558 -0.000000000030 -1112.83730550558 -0.000000000004 -1112.83730551 8 1.109344673279e+03 -3.342426958008e+03 7.678032671399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 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 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 -100.697528 -100.683180 -18.818020 -10.030740 -9.973613 -9.963902 -9.176053 -9.161714 -7.002110 -6.988265 -6.987677 -6.986354 -6.974797 -6.974234 -0.999680 -0.789892 -0.744270 -0.686406 -0.636840 -0.563111 -0.490400 -0.446815 -0.438320 -0.402078 -0.397590 -0.379931 -0.346579 -0.310979 -0.269221 -0.265317 -0.258315 -0.256884 -0.254718 -0.074321 -0.012669 0.028057 0.074190 0.096882 0.118722 0.141973 0.149813 0.160394 0.170203 0.202144 0.223400 0.236227 0.269236 0.281974 0.298485 0.337736 0.345715 0.358565 0.424558 0.537943 0.597805 0.640443 0.679711 0.687161 0.704717 0.722989 0.734080 0.803304 0.835627 0.846635 0.930739 0.959730 0.971629 0.990305 1.052003 1.068699 1.104147 1.156695 1.223765 1.632786 5.891605 5.895409 5.904561 5.909024 5.920158 5.934747 8.567563 8.714799 22.402754 22.503440 22.557372 41.468175 217.428245 217.595431 137.017156 137.017142 29.116971 15.960635 15.956694 15.958266 21.398482 21.398461 20.479562 20.497503 20.498339 20.481330 20.496327 20.497185 2.524214 2.216245 2.834763 2.368151 1.983666 1.673256 1.461913 1.320806 1.550938 1.330753 1.455171 1.316625 1.924327 2.171352 2.285180 2.346498 2.351150 2.340589 2.442684 2.735806 2.361441 2.003402 1.195510 1.478794 1.298388 1.521667 1.408849 1.157747 1.173566 1.604344 1.298814 1.325421 1.717243 1.370977 1.819298 1.845114 1.640840 2.657459 2.050130 3.101171 3.191447 2.890369 3.052851 3.234697 3.181066 3.031242 3.134529 2.848731 3.016833 2.970992 3.060324 3.069143 3.081887 3.142672 2.817340 2.703656 2.718432 2.594463 2.777255 5.215776 16.520351 16.525322 16.529603 16.554088 16.521297 16.570366 34.715758 34.784610 57.400027 57.395634 57.381891 105.848599 561.597616 561.781200 1.109344673279D+03 PT234.300S Mon Sep 4 13:21:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C H H H H H H 0.009246 0.009734 -0.192994 -0.253477 -0.606680 -0.511642 0.280754 0.277154 0.294982 0.210162 0.239716 0.243045 0.00000 -9.96390 -9.17605 -9.16171 -7.00211 -6.98827 -6.98768 -6.98635 -6.97480 -6.97423 -0.99968 -0.78989 -0.74427 -0.68641 -0.63684 -0.56311 -0.49040 -0.44681 -0.43832 -0.40208 -0.39759 -0.37993 -0.34658 -0.31098 -0.26922 -0.26532 -0.25831 -0.25688 -0.25472 -0.07432 -0.01267 0.02806 0.07419 0.09688 0.11872 0.14197 0.14981 0.16039 0.17020 0.20214 0.22340 0.23623 0.26924 0.28197 0.29848 0.33774 0.34571 0.35857 0.42456 0.53794 0.59780 0.64044 0.67971 0.68716 0.70472 0.72299 0.73408 0.80330 0.83563 0.84663 0.93074 0.95973 0.97163 0.99030 1.05200 1.06870 1.10415 1.15670 1.22377 1.63279 5.89161 5.89541 5.90456 5.90902 5.92016 5.93475 8.56756 8.71480 22.40275 22.50344 22.55737 41.46817 217.42824 217.59543 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 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 -100.69753 -100.68318 -18.81802 -10.03074 -9.97361 -9.96390 -9.17605 -9.16171 -7.00211 -6.98827 -6.98768 -6.98635 -6.97480 -6.97423 -0.99968 -0.78989 -0.74427 -0.68641 -0.63684 -0.56311 -0.49040 -0.44681 -0.43832 -0.40208 -0.39759 -0.37993 -0.34658 -0.31098 -0.26922 -0.26532 -0.25831 -0.25688 -0.25472 -0.07432 -0.01267 0.02806 0.07419 0.09688 0.11872 0.14197 0.14981 0.16039 0.17020 0.20214 0.22340 0.23623 0.26924 0.28197 0.29848 0.33774 0.34571 0.35857 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0.68542 -0.44065 -0.86386 0.37897 0.00399 0.00744 0.04783 0.01806 0.06971 0.00659 -0.05465 -0.04043 -0.06292 -0.08992 -0.04563 0.04692 -0.01102 -0.00851 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22402 0.97412 1.01262 1.07855 0.93247 1.79613 1.78941 1.80154 0.22874 0.22918 0.22815 0.82820 0.74353 0.89983 0.89509 0.73913 0.98046 0.74384 1.22403 0.97405 1.01235 1.08414 0.92761 1.79342 1.79309 1.80067 0.22854 0.22846 0.22793 0.79885 0.79630 0.89204 0.81264 0.77777 0.93504 1.13238 0.85937 0.95109 0.88536 1.08624 1.10650 1.22856 0.26958 0.26782 0.39836 1.17469 0.81399 0.75941 0.63325 0.82665 0.69734 0.93250 0.03408 0.09057 0.19116 1.17445 0.81405 0.73656 0.77330 0.78999 0.84840 0.95712 0.06588 0.17240 0.23044 1.17437 0.81431 0.75215 0.67380 0.75212 0.94241 0.93567 0.08560 0.18133 0.17585 0.50877 0.21804 0.50571 0.21016 0.50426 0.20103 0.51121 0.27014 0.50823 0.24379 0.51245 0.24132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C H H H H H H -0.124987 -0.050765 -0.185267 -0.153646 -0.562597 -0.487620 0.273186 0.284131 0.294704 0.218653 0.247980 0.246228 0.00000 -5.86766243e-01 3.86565784e-01 3.82078146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4914 0.9826 0.9711 2.0329 -50.8882 -52.0624 -49.3463 -8.1204 -2.2207 0.7617 -0.1226 -1.2967 1.4193 -8.1204 -2.2207 0.7617 -43.5896 41.6913 -7.5744 -6.8628 15.0433 -5.2088 -7.0774 10.9120 -2.4758 0.2670 -895.7624 -501.4440 -89.0021 -79.5877 -29.7651 -81.5284 -18.0354 -35.6833 -14.3186 -215.8753 -163.5601 -99.5664 -3.2244 -5.0106 -24.5272 0 -1112.8373055 6.312E-9 3.891E-5 -0.0911423,-0.9640953,1.0552376,-6.0373535,-1.651049,0.5662963 C01 [X(C3H6Cl2O1)] -0.5867662 0.3865658 0.3820781 @ 0.000039053 0.000069102 -0.000009108 -0.000039442 -0.000033467 0.000009498 0.000075045 0.000004808 -0.000030485 -0.000071555 -0.000098016 -0.000004737 0.000084075 0.000041078 0.000036656 -0.000085836 0.000061073 0.000007125 -0.000009269 -0.000016522 -0.000000713 0.000002848 -0.000000634 -0.000014491 -0.000006603 0.000025189 -0.000011569 0.000006626 -0.000022564 0.000013396 0.000004749 -0.000023510 0.000005241 0.000000309 -0.000006537 -0.000000812 122.9375 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000162049 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.9375 0 1 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29305.inp" -scrdir="/scratch/" chk=000162049-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 000162049 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.000120 0.000049 0.006942 0.002465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.201864e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.4417219010 88 192 88 33 33 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 4.536233 0.000000 2.806931 3.247227 0.000000 1.996278 2.787136 1.391438 0.000000 2.784972 1.891756 2.395285 1.514642 0.000000 3.346649 4.471119 1.475088 2.420896 3.752870 0.000000 2.452307 3.012559 2.107360 1.104273 2.216498 2.627441 0.000000 2.835226 2.433184 3.340381 2.169894 1.096616 4.579144 2.574584 0.000000 3.090553 2.445645 2.574354 2.169785 1.098295 4.027734 3.121284 1.818684 0.000000 3.794048 4.479544 2.134002 2.685941 4.051275 1.106999 2.426415 4.781525 4.569623 0.000000 2.934797 5.227053 2.117145 2.748821 4.163473 1.104546 2.975294 4.840846 4.390665 1.813841 0.000000 4.285362 4.960566 2.061922 3.307245 4.447350 1.098698 3.622583 5.386758 4.538504 1.809107 1.811972 0.000000 C3H6Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:6,5,4,2,1,3/rA:12ClClOCCCHHHHHH/rB:;;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 3.0231881 1.2546827 0.9252027 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= 7402 LenC2= 1503 LenP2D= 5093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 7.44D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1112.77168694169 -1112.76044431996 0.011242621727 -1112.80501688433 -0.044572564367 -1112.82485313453 -0.019836250207 -1112.83697452505 -0.012121390520 -1112.83717241707 -0.000197892021 -1112.83723106368 -0.000058646606 -1112.83723159374 -0.000000530059 -1112.83734366043 -0.000112066693 -1112.83734379215 -0.000000131713 -1112.83734369908 0.000000093068 -1112.83734384811 -0.000000149034 -1112.83734385002 -0.000000001909 -1112.83734385027 -0.000000000250 -1112.83734385029 -0.000000000017 -1112.83734385028 0.000000000007 -1112.83734385 16 1.109344489556e+03 -3.342426464946e+03 7.678029096385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623702. IVT= 43182 IEndB= 43182 NGot= 2818572288 MDV= 2810859621 LenX= 2810859621 LenY= 2810851436 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8586400. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.65D-15 2.56D-09 XBig12= 1.06D+02 6.04D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.65D-15 2.56D-09 XBig12= 1.98D+01 1.00D+00. 36 vectors produced by pass 2 Test12= 4.65D-15 2.56D-09 XBig12= 1.92D-01 8.66D-02. 36 vectors produced by pass 3 Test12= 4.65D-15 2.56D-09 XBig12= 1.86D-04 1.77D-03. 22 vectors produced by pass 4 Test12= 4.65D-15 2.56D-09 XBig12= 9.89D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 4.65D-15 2.56D-09 XBig12= 4.89D-13 9.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 169 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.164 -10.593 58.833 2.406 -1.367 36.103 126.624 -39.159 98.852 5.782 -0.368 55.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT112.700S Mon Sep 4 13:22:30 2017 -100.69754 -100.68319 -18.81803 -10.03074 -9.97361 -9.96391 -9.17607 -9.16172 -7.00212 -6.98828 -6.98769 -6.98636 -6.97480 -6.97424 -0.99968 -0.78990 -0.74427 -0.68641 -0.63684 -0.56311 -0.49040 -0.44682 -0.43832 -0.40208 -0.39759 -0.37993 -0.34658 -0.31098 -0.26923 -0.26533 -0.25832 -0.25689 -0.25472 -0.07432 -0.01267 0.02805 0.07418 0.09688 0.11872 0.14197 0.14981 0.16040 0.17020 0.20214 0.22340 0.23622 0.26923 0.28198 0.29848 0.33773 0.34572 0.35856 0.42455 0.53794 0.59779 0.64044 0.67970 0.68714 0.70470 0.72297 0.73406 0.80331 0.83562 0.84663 0.93074 0.95973 0.97163 0.99031 1.05201 1.06870 1.10415 1.15670 1.22376 1.63278 5.89161 5.89542 5.90455 5.90903 5.92017 5.93473 8.56755 8.71479 22.40275 22.50344 22.55737 41.46817 217.42823 217.59542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C H H H H H H -0.124974 -0.050798 -0.185264 -0.153654 -0.562552 -0.487614 0.273170 0.284128 0.294696 0.218657 0.247981 0.246224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl O C C C -0.124974 -0.050798 -0.185264 0.119516 0.016272 0.225248 0.00000 3.96643667e-01 5.71341273e-01 -3.94887760e-01 7.31644069e+01 -1.05930057e+01 5.88333916e+01 2.40643313e+00 -1.36712674e+00 3.61028062e+01 -11.4213 -0.0028 -0.0019 0.0012 3.7037 9.3763 94.0693 99.5093 144.4706 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 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 94.0110 99.4950 144.4537 179.0805 244.8097 262.4811 356.4683 486.4506 601.0797 667.0159 810.6573 965.3069 1035.2327 1111.1328 1122.4958 1143.2665 1174.8896 1229.4620 1265.9612 1366.8048 1433.8611 1437.5143 1458.1164 1469.5503 2977.9884 3054.6871 3078.6379 3092.6187 3144.2220 3186.0131 4.0582 2.2897 1.3587 5.3387 3.9455 6.1414 5.8994 2.9132 7.8433 6.1129 2.4461 2.2456 2.9483 1.2458 1.2751 1.3193 1.8934 1.6109 1.1608 1.3495 1.1063 1.2051 1.0516 1.0525 1.0327 1.0888 1.1029 1.0570 1.1019 1.1117 0.0211 0.0134 0.0167 0.1009 0.1393 0.2493 0.4417 0.4062 1.6696 1.6024 0.9471 1.2328 1.8616 0.9062 0.9466 1.0160 1.5399 1.4346 1.0961 1.4854 1.3401 1.4673 1.3173 1.3392 5.3957 5.9860 6.1590 5.9561 6.4185 6.6485 3.4327 4.0055 2.7013 13.4327 5.8141 12.2727 5.2447 4.4705 170.1796 16.8043 10.2911 22.1714 87.3590 5.2100 52.5394 34.5179 25.0641 47.3799 2.3527 19.3844 13.6946 18.9082 16.5300 18.3206 42.7170 20.9136 27.6146 3.4353 14.1407 2.2685 17 17 8 6 6 6 1 1 1 1 1 1 0.05 -0.05 0.07 0.08 0.14 0.06 -0.07 -0.10 -0.01 0.04 -0.09 -0.05 0.01 -0.12 -0.17 -0.27 0.09 -0.06 0.12 -0.06 -0.05 -0.08 -0.04 -0.36 0.04 -0.34 -0.17 -0.47 0.17 0.01 -0.20 0.23 -0.26 -0.29 0.01 0.05 0.02 0.04 0.04 -0.03 0.01 0.08 -0.08 0.02 -0.12 0.00 0.00 -0.10 0.00 -0.05 -0.15 0.10 -0.07 0.07 0.07 -0.02 -0.11 -0.02 0.01 -0.27 0.07 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