Gaussian 09 GINC-KIMIK2026 CBGUSER 000114661 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.9488 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2499.inp" -scrdir="/scratch/" chk=000114661.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114661 1 2 3 4 5 6 7 8 9 10 11 12 35 35 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 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 3 5 4 5 6 7 8 9 10 11 12 1.7415 1.7778 1.3432 1.4961 1.4945 1.0885 1.0948 1.0946 1.0916 1.095 1.0948 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 1 1 4 3 3 6 2 2 2 3 3 8 4 4 4 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 5 6 7 7 3 8 9 8 9 9 10 11 12 11 12 12 118.5671 114.4968 126.8968 126.962 117.856 115.1776 110.389 107.2401 108.6176 110.7669 112.2071 107.4402 115.0154 109.2758 109.4385 107.3087 107.7526 107.8059 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 1 1 5 5 1 1 1 4 4 4 3 3 3 7 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 2 8 9 2 8 9 10 11 12 10 11 12 2.4199 -178.3838 -179.9935 -0.7973 87.732 -153.6416 -33.5741 -89.9388 28.6876 148.7552 2.9431 123.6741 -118.489 -176.2717 -55.5407 62.2962 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 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= 1512 LenP2D= 5165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.13D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00629 0.00839 0.01628 0.01746 0.02745 0.06483 0.07112 0.07280 0.07421 0.13344 0.15641 0.16000 0.16009 0.16069 0.16122 0.20433 0.22137 0.22583 0.25137 0.26711 0.28662 0.33331 0.33494 0.34250 0.34292 0.34405 0.34626 0.34898 0.35987 0.58646 RFO step: Lambda=-2.67588147D-06. 1 2 3 0.00193317 0.00000223 0.00000000 0.00000239 0.00000133 0.00000133 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.47321 3.61625 2.56603 2.81349 2.84215 2.08022 2.07854 2.07628 2.08132 2.09094 2.09283 2.10424 1.98762 2.19132 2.23251 2.01150 2.03916 1.95699 1.83054 1.81161 1.94084 1.97335 1.94167 1.95042 1.93260 1.92330 1.89905 1.89182 1.86410 0.00980 -3.12372 -3.12716 0.02250 1.29669 -2.94320 -0.74420 -1.84927 0.19403 2.39303 0.05399 2.17413 -2.05054 -3.09578 -0.97564 1.08288 -0.00089 0.00015 -0.00002 -0.00028 0.00001 -0.00008 -0.00004 -0.00003 -0.00009 -0.00001 -0.00006 0.00000 0.00006 -0.00007 0.00011 0.00017 -0.00027 -0.00008 -0.00005 0.00003 0.00013 0.00002 -0.00007 0.00019 -0.00012 0.00002 -0.00006 -0.00007 0.00004 0.00004 0.00004 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00208 0.00124 -0.00027 -0.00050 -0.00026 -0.00024 0.00002 -0.00031 -0.00036 -0.00026 -0.00027 -0.00101 0.00013 0.00088 0.00003 0.00121 -0.00123 -0.00056 -0.00127 -0.00023 0.00141 0.00089 -0.00053 0.00158 -0.00110 0.00003 -0.00065 -0.00026 0.00035 0.00024 0.00013 0.00347 0.00336 -0.00059 -0.00162 -0.00051 -0.00363 -0.00466 -0.00355 0.00055 0.00004 -0.00018 0.00067 0.00016 -0.00006 -0.00211 0.00003 0.00013 -0.00069 0.00027 -0.00007 -0.00014 0.00019 0.00001 0.00022 0.00000 0.00084 0.00036 -0.00119 0.00064 0.00057 -0.00121 -0.00004 0.00025 0.00020 0.00006 -0.00043 0.00002 0.00028 -0.00030 0.00031 -0.00016 -0.00008 -0.00006 0.00183 0.00225 -0.00173 -0.00131 -0.00172 -0.00139 -0.00166 0.00163 0.00196 0.00169 0.00074 0.00053 0.00045 0.00032 0.00010 0.00003 -0.00419 0.00127 -0.00014 -0.00119 0.00001 -0.00031 -0.00012 -0.00012 -0.00035 -0.00004 -0.00027 -0.00018 0.00049 -0.00031 0.00067 0.00178 -0.00245 -0.00060 -0.00102 -0.00003 0.00147 0.00045 -0.00052 0.00186 -0.00140 0.00034 -0.00081 -0.00035 0.00029 0.00206 0.00238 0.00174 0.00206 -0.00231 -0.00301 -0.00216 -0.00200 -0.00271 -0.00186 0.00130 0.00057 0.00027 0.00099 0.00026 -0.00003 3.46902 3.61752 2.56589 2.81230 2.84216 2.07990 2.07842 2.07616 2.08097 2.09091 2.09257 2.10406 1.98810 2.19101 2.23317 2.01327 2.03671 1.95640 1.82952 1.81158 1.94231 1.97381 1.94115 1.95228 1.93121 1.92364 1.89824 1.89147 1.86439 0.01187 -3.12134 -3.12542 0.02456 1.29438 -2.94622 -0.74636 -1.85127 0.19132 2.39117 0.05529 2.17470 -2.05027 -3.09479 -0.97538 1.08284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000889 0.000159 0.005292 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.432588e-06 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 3 5 4 5 6 7 8 9 10 11 12 1.8379 1.9136 1.3579 1.4888 1.504 1.1008 1.0999 1.0987 1.1014 1.1065 1.1075 -DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 4 3 3 6 2 2 2 3 3 8 4 4 4 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 5 6 7 7 3 8 9 8 9 9 10 11 12 11 12 12 120.564 113.8821 125.5534 127.9131 115.2503 116.8351 112.1275 104.882 103.7978 111.2021 113.0648 111.2493 111.7506 110.7301 110.197 108.8075 108.3932 106.8052 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1 1 5 5 1 1 1 4 4 4 3 3 3 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 6 7 2 8 9 2 8 9 10 11 12 10 11 0.5617 -178.976 -179.1729 1.2894 74.2948 -168.633 -42.6395 -105.9552 11.117 137.1105 3.0934 124.5685 -117.4872 -177.3752 -55.9002 -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 0 118.9488 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.623623 0.000000 1.741478 2.692925 0.000000 2.659735 3.530474 1.343234 0.000000 2.726088 1.777760 1.496066 2.540764 0.000000 3.093350 4.840979 2.540037 1.494470 3.946472 0.000000 3.662621 3.618360 2.086936 1.088456 2.760005 2.191398 0.000000 3.641330 2.347900 2.144350 2.740859 1.094784 4.217643 2.555952 0.000000 2.790864 2.366634 2.161976 3.379355 1.094569 4.666747 3.726909 1.764916 0.000000 2.641336 5.173206 2.765505 2.191939 4.260907 1.091566 3.121776 4.738318 4.793505 0.000000 3.881849 5.649763 3.247380 2.124375 4.554970 1.095022 2.502861 4.622353 5.228741 1.761203 0.000000 3.797404 5.087427 3.222580 2.126278 4.538350 1.094809 2.545916 4.806211 5.376745 1.766036 1.769428 0.000000 3.3810847 1.3760263 1.0910456 -9.89880 -9.18731 -9.17266 -7.01240 -6.99943 -6.99876 -6.99846 -6.98435 -6.98413 -0.83418 -0.78717 -0.71531 -0.65681 -0.59616 -0.49718 -0.44808 -0.43669 -0.40309 -0.38034 -0.37965 -0.35223 -0.33158 -0.31517 -0.27552 -0.25844 -0.25429 -0.21957 -0.05097 0.01489 0.03196 0.09500 0.10854 0.13222 0.14006 0.16025 0.16776 0.17552 0.20627 0.24372 0.25187 0.25588 0.27190 0.29393 0.32353 0.35733 0.36911 0.37739 0.41323 0.42301 0.51339 0.54881 0.60064 0.63590 0.67517 0.68987 0.71157 0.73086 0.74499 0.82300 0.88711 0.91373 0.96460 1.01556 1.05524 1.06497 1.07581 1.19967 1.22318 1.29801 5.87305 5.89110 5.90175 5.90379 5.91330 5.92843 8.65509 8.81622 22.33538 22.56550 22.60263 22.69481 217.53502 217.72350 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70620 -100.69193 -9.96396 -9.96258 -9.92350 -9.89880 -9.18731 -9.17266 -7.01240 -6.99943 -6.99876 -6.99846 -6.98435 -6.98413 -0.83418 -0.78717 -0.71531 -0.65681 -0.59616 -0.49718 -0.44808 -0.43669 -0.40309 -0.38034 -0.37965 -0.35223 -0.33158 -0.31517 -0.27552 -0.25844 -0.25429 -0.21957 -0.05097 0.01489 0.03196 0.09500 0.10854 0.13222 0.14006 0.16025 0.16776 0.17552 0.20627 0.24372 0.25187 0.25588 0.27190 0.29393 0.32353 0.35733 0.36911 0.37739 0.41323 0.42301 0.51339 0.54881 0.60064 0.63590 0.67517 0.68987 0.71157 0.73086 0.74499 0.82300 0.88711 0.91373 0.96460 1.01556 1.05524 1.06497 1.07581 1.19967 1.22318 1.29801 5.87305 5.89110 5.90175 5.90379 5.91330 5.92843 8.65509 8.81622 22.33538 22.56550 22.60263 22.69481 217.53502 217.72350 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00002 -0.00146 -0.00003 0.00000 0.00000 0.00000 0.00000 0.02101 -0.01797 -0.01699 0.01055 0.00290 -0.01240 0.00116 -0.00591 0.00014 0.00320 0.00249 0.00067 -0.00240 0.00000 0.00001 0.00017 0.00007 -0.00006 -0.00058 -0.01118 -0.00073 -0.00135 0.00185 0.00188 0.00109 0.00095 0.00031 -0.00133 0.00923 -0.00202 0.00084 -0.00138 -0.00399 -0.00530 -0.00318 0.00430 -0.00355 -0.00156 0.00281 -0.00117 0.00843 0.00347 -0.00245 0.00717 0.00393 0.00271 -0.00205 0.00328 -0.00188 -0.01270 -0.00937 0.00972 0.00646 -0.00382 -0.00569 0.00407 -0.00289 -0.02111 0.00505 -0.00145 -0.00055 0.00388 -0.00069 -0.00022 0.00225 -0.00217 -0.00663 0.11051 -0.00045 -0.00025 -0.00042 -0.00043 0.10593 -1.51220 0.67118 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.32928 0.00004 -0.00416 -0.00008 0.00000 0.00000 0.00000 0.00000 0.06307 -0.05401 -0.05110 0.03180 0.00876 -0.03748 0.00347 -0.01787 0.00042 0.00976 0.00762 0.00205 -0.00727 0.00001 0.00002 0.00054 0.00024 -0.00018 -0.00179 -0.03432 -0.00230 -0.00419 0.00561 0.00533 0.00349 0.00285 0.00071 -0.00402 0.02803 -0.00606 0.00246 -0.00387 -0.01233 -0.01571 -0.00908 0.01292 -0.01081 -0.00524 0.00830 -0.00369 0.02500 0.01034 -0.00717 0.02082 0.01119 0.00763 -0.00589 0.00958 -0.00564 -0.03609 -0.02667 0.02756 0.01847 -0.01104 -0.01639 0.01157 -0.00808 -0.06104 0.01460 -0.00415 -0.00210 0.01477 -0.00262 -0.00087 0.00866 -0.00831 -0.02724 0.45530 -0.00149 -0.00087 -0.00148 -0.00154 -0.12846 1.83527 0.01162 0.00000 0.00002 -0.00013 -0.00009 -0.00005 0.53727 -0.00005 0.00709 0.00015 0.00000 0.00000 -0.00003 -0.00001 -0.14016 0.12068 0.11455 -0.07192 -0.01993 0.08558 -0.00765 0.04095 -0.00091 -0.02310 -0.01813 -0.00486 0.01669 -0.00009 0.00002 -0.00149 -0.00078 0.00029 0.00433 0.08380 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0.03089 0.00126 -0.03761 -0.01278 0.03017 -0.01528 -0.08403 -0.07934 0.06003 -0.12910 0.04203 -0.00237 -0.01793 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 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 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 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 0.74381 1.22405 0.97419 1.01048 1.08483 0.93634 1.80275 1.78527 1.80092 0.22706 0.22827 0.22764 0.92635 0.70620 0.89835 0.93740 0.58485 0.93168 0.74382 1.22405 0.97369 1.01238 1.08243 0.91959 1.79630 1.80216 1.79014 0.22810 0.22755 0.22825 0.83861 0.91433 0.76461 0.83184 0.94113 0.67529 1.17445 0.81403 0.75830 0.49125 0.92079 0.79048 0.85798 0.00457 -0.08469 0.22840 1.17442 0.81416 0.75667 0.43820 0.89707 0.92517 0.77440 0.00503 0.10993 0.22800 1.17428 0.81413 0.72706 0.81228 0.84785 0.98599 0.83675 0.09838 0.29845 0.11124 1.17416 0.81435 0.72801 0.69173 0.87404 0.95211 0.92437 0.13103 0.22875 0.19597 0.51635 0.24727 0.51125 0.21150 0.50896 0.20136 0.51022 0.24149 0.51052 0.25593 0.50951 0.25140 -1.5993 -1.3032 -1.6375 2.6339 -50.3916 -50.0729 -49.6075 2.3416 -3.7436 0.5753 -0.3676 -0.0489 0.4165 2.3416 -3.7436 0.5753 -51.9891 -23.9847 -14.8346 -13.2322 -5.9606 -8.7634 -8.7047 -8.1734 -6.2819 -0.2864 -909.0396 -354.0016 -130.8649 39.9068 -23.7258 30.1602 4.5298 -22.1040 -2.3759 -207.7973 -161.3147 -80.2983 -1.6431 -10.2747 10.4181 0 0 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.616428 0.000000 1.837945 2.832836 0.000000 2.785687 3.799309 1.357886 0.000000 2.794702 1.913637 1.488834 2.532100 0.000000 3.240954 5.095675 2.572096 1.504001 3.956977 0.000000 3.778307 3.925510 2.081075 1.100802 2.701892 2.229025 0.000000 3.765080 2.439876 2.147312 2.685291 1.099917 4.185793 2.397442 0.000000 2.905231 2.423240 2.169227 3.349123 1.098721 4.671684 3.619016 1.814660 0.000000 2.719445 5.304810 2.747521 2.168585 4.234171 1.101389 3.134081 4.705374 4.785480 0.000000 4.040284 5.945975 3.306009 2.159727 4.586409 1.106479 2.573023 4.649557 5.219356 1.795306 0.000000 3.955067 5.384222 3.264695 2.153756 4.561932 1.107480 2.601536 4.728118 5.412000 1.791460 1.777466 0.000000 3.2279522 1.2883949 1.0210817 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= 86 86 86 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 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= 5108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.18D-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= 85 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1075.57835838863 -1075.60086298241 -0.022504593774 -1075.70545719170 -0.104594209288 -1075.70160229418 0.003854897513 -1075.72397965317 -0.022377358988 -1075.72633812058 -0.002358467414 -1075.72637418860 -0.000036068021 -1075.72637456710 -0.000000378498 -1075.72653451309 -0.000159945985 -1075.72653462846 -0.000000115373 -1075.72653461972 0.000000008741 -1075.72653463574 -0.000000016016 -1075.72653463658 -0.000000000845 -1075.72653463668 -0.000000000099 -1075.72653463669 -0.000000000006 -1075.72653463668 0.000000000003 -1075.72653464 16 1.072776967645e+03 -3.226431810522e+03 7.388939884227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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. -6.29209688e-01 -5.12711118e-01 -6.44251957e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 6 6 6 6 1 1 1 1 1 1 -0.003162613 0.042656159 0.010587362 0.031532647 -0.008353597 0.034485266 0.007373434 -0.018984964 -0.011466257 -0.005871087 -0.005887717 -0.002989679 -0.023556876 0.001456942 -0.029648206 -0.001947383 -0.002238825 0.000022967 0.003929470 -0.006255829 -0.002651301 -0.001801739 -0.004512840 -0.001801540 0.000600090 0.004527951 0.000351149 0.002838827 0.006550501 0.000814357 -0.006192697 -0.004182800 -0.003861857 -0.003742074 -0.004774981 0.006157739 0.042656159 0.013510019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.73837353281 -1075.73839277423 -0.000019241416 -1075.73839094584 0.000001828394 -1075.73839378543 -0.000002839598 -1075.73839385433 -0.000000068894 -1075.73839386061 -0.000000006281 -1075.73839386173 -0.000000001118 -1075.73839386174 -0.000000000018 -1075.73839386174 -0.000000000001 -1075.73839386 9 1.072301786768e+03 -3.205838665296e+03 7.289332162904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706306 -100.685241 -9.978234 -9.973107 -9.939122 -9.909577 -9.185237 -9.163694 -7.010846 -6.997429 -6.997007 -6.989776 -6.975792 -6.975545 -0.810701 -0.755948 -0.719850 -0.665115 -0.599016 -0.499291 -0.444546 -0.436062 -0.393651 -0.378956 -0.370853 -0.357986 -0.335361 -0.303808 -0.272975 -0.253718 -0.250982 -0.230537 -0.074932 -0.023910 0.002492 0.085913 0.100221 0.123955 0.132547 0.151147 0.162913 0.172650 0.194901 0.243149 0.249151 0.252857 0.266688 0.291744 0.314068 0.366512 0.368586 0.381399 0.405878 0.413656 0.505869 0.538512 0.592736 0.641067 0.677963 0.681535 0.719907 0.725179 0.740868 0.810005 0.883673 0.891926 0.945053 1.002269 1.045933 1.060494 1.078200 1.196812 1.199560 1.275181 5.868534 5.893057 5.901532 5.908055 5.917274 5.937641 8.634802 8.787870 22.314190 22.549002 22.593103 22.676548 217.504837 217.684542 137.016918 137.017175 15.957508 15.957634 15.956695 15.956555 21.398172 21.398550 20.479418 20.497445 20.497503 20.479654 20.497765 20.498074 2.112228 2.716767 2.069974 2.058354 1.715129 1.630514 1.146142 1.228219 1.305952 1.280971 1.610110 1.446278 1.403648 1.958505 2.391358 2.366082 2.318551 1.783044 1.996732 2.582422 2.007574 1.151188 1.139463 1.168753 1.218873 0.952666 0.991154 1.267373 1.278091 1.205860 1.370771 1.292412 1.025796 1.392879 2.103231 2.244362 1.512335 1.333859 1.822018 1.826268 2.738892 3.116806 3.015331 3.081349 3.099468 2.906868 3.187954 3.180282 3.209799 2.935778 2.949020 3.052442 3.314505 3.380320 2.542268 2.679499 2.633707 3.405850 2.682307 2.668048 16.524458 16.553826 16.542199 16.520104 16.538391 16.549409 34.747327 34.842907 57.402665 57.401275 57.388026 57.391287 561.676144 561.896508 1.072301786768D+03 PT167.500S 2017-08-22T07:45:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl C C C C H H H H H H -0.030430 0.005730 0.044437 -0.123048 -0.706403 -0.714529 0.236375 0.277250 0.289676 0.248293 0.233554 0.239095 0.00000 -9.90958 -9.18524 -9.16369 -7.01085 -6.99743 -6.99701 -6.98978 -6.97579 -6.97554 -0.81070 -0.75595 -0.71985 -0.66511 -0.59902 -0.49929 -0.44455 -0.43606 -0.39365 -0.37896 -0.37085 -0.35799 -0.33536 -0.30381 -0.27297 -0.25372 -0.25098 -0.23054 -0.07493 -0.02391 0.00249 0.08591 0.10022 0.12396 0.13255 0.15115 0.16291 0.17265 0.19490 0.24315 0.24915 0.25286 0.26669 0.29174 0.31407 0.36651 0.36859 0.38140 0.40588 0.41366 0.50587 0.53851 0.59274 0.64107 0.67796 0.68154 0.71991 0.72518 0.74087 0.81000 0.88367 0.89193 0.94505 1.00227 1.04593 1.06049 1.07820 1.19681 1.19956 1.27518 5.86853 5.89306 5.90153 5.90805 5.91727 5.93764 8.63480 8.78787 22.31419 22.54900 22.59310 22.67655 217.50484 217.68454 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70631 -100.68524 -9.97823 -9.97311 -9.93912 -9.90958 -9.18524 -9.16369 -7.01085 -6.99743 -6.99701 -6.98978 -6.97579 -6.97554 -0.81070 -0.75595 -0.71985 -0.66511 -0.59902 -0.49929 -0.44455 -0.43606 -0.39365 -0.37896 -0.37085 -0.35799 -0.33536 -0.30381 -0.27297 -0.25372 -0.25098 -0.23054 -0.07493 -0.02391 0.00249 0.08591 0.10022 0.12396 0.13255 0.15115 0.16291 0.17265 0.19490 0.24315 0.24915 0.25286 0.26669 0.29174 0.31407 0.36651 0.36859 0.38140 0.40588 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0.25218 -0.19523 -0.15876 -0.21915 0.02615 0.03615 -0.01672 -0.01409 -0.01681 0.02563 -0.00754 -0.10208 -0.07836 0.06685 -0.12198 0.03799 -0.00064 -0.02153 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 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 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 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 0.74384 1.22402 0.97458 1.01058 1.08673 0.93883 1.80289 1.78407 1.80046 0.22729 0.22889 0.22792 0.92516 0.68408 0.88947 0.95954 0.62200 0.93738 0.74384 1.22402 0.97408 1.01254 1.08249 0.92939 1.79316 1.80297 1.79092 0.22879 0.22789 0.22880 0.79323 0.92005 0.76676 0.81274 0.98353 0.74604 1.17457 0.81402 0.75895 0.51140 0.91405 0.75435 0.84114 -0.00870 -0.06626 0.21281 1.17447 0.81416 0.76012 0.45494 0.90006 0.90846 0.76442 0.01185 0.08991 0.23047 1.17443 0.81412 0.73119 0.81484 0.81681 0.98285 0.80028 0.09475 0.27414 0.14353 1.17420 0.81438 0.72678 0.70481 0.86591 0.94819 0.91817 0.13187 0.22814 0.19546 0.51058 0.26471 0.50806 0.22640 0.50579 0.20545 0.50577 0.24632 0.50546 0.26144 0.50386 0.25714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl C C C C H H H H H H -0.067731 -0.061253 0.093661 -0.108864 -0.646925 -0.707905 0.224712 0.265536 0.288760 0.247910 0.233102 0.238999 0.00000 -8.90364697e-01 -7.14874782e-01 -7.59233510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2631 -1.8170 -1.9298 3.4853 -51.4946 -49.9988 -49.7743 2.0738 -3.9783 0.6256 -1.0720 0.4238 0.6483 2.0738 -3.9783 0.6256 -67.0828 -35.2186 -20.4379 -16.2988 -11.2787 -10.5817 -11.9479 -11.3586 -8.4086 -0.1072 -998.0848 -361.7050 -139.9991 18.3919 -30.6725 6.7738 -10.9611 -30.7902 -19.6286 -223.7598 -175.7576 -82.6914 -6.9344 -14.2556 4.2357 0 -1075.7383939 4.241E-9 2.434E-4 -0.7970338,0.3150547,0.4819791,1.5418203,-2.9577968,0.4651221 C01 [X(C4H6Cl2)] -0.8903647 -0.7148748 -0.7592335 @ 0.000113666 -0.000850723 -0.000238724 0.000078458 -0.000027631 0.000141266 0.000142665 0.000889181 0.000242204 0.000268405 0.000020565 -0.000129743 -0.000473037 0.000017655 -0.000113544 0.000042682 -0.000031867 0.000095733 -0.000206484 0.000001602 0.000102241 0.000100000 0.000033576 0.000029961 0.000002798 -0.000055799 -0.000011338 -0.000112696 -0.000098524 -0.000029378 0.000047239 0.000031413 -0.000047819 -0.000003695 0.000070552 -0.000040857 118.9488 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000114661 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.9488 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30387.inp" -scrdir="/scratch/" chk=000114661-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114661 1 2 3 4 5 6 7 8 9 10 11 12 35 35 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 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| 0.000851 0.000232 0.015592 0.005313 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.061612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 328.8652774732 88 192 88 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.616428 0.000000 1.837946 2.832836 0.000000 2.785687 3.799309 1.357886 0.000000 2.794702 1.913636 1.488834 2.532099 0.000000 3.240954 5.095675 2.572095 1.504001 3.956977 0.000000 3.778307 3.925509 2.081074 1.100802 2.701892 2.229024 0.000000 3.765080 2.439876 2.147312 2.685291 1.099918 4.185793 2.397443 0.000000 2.905230 2.423239 2.169227 3.349122 1.098720 4.671684 3.619016 1.814660 0.000000 2.719445 5.304809 2.747521 2.168586 4.234171 1.101389 3.134081 4.705374 4.785480 0.000000 4.040284 5.945975 3.306009 2.159727 4.586409 1.106479 2.573023 4.649557 5.219356 1.795306 0.000000 3.955068 5.384222 3.264695 2.153756 4.561932 1.107480 2.601536 4.728118 5.411999 1.791460 1.777466 0.000000 C4H6Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:2.3,4.3/rA:12ClClC3C3CCHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 3.2279514 1.2883952 1.0210817 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= 5108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.18D-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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1075.60630140423 -1075.61919069018 -0.012889285955 -1075.71443223754 -0.095241547361 -1075.71391370509 0.000518532458 -1075.73743438821 -0.023520683128 -1075.73824793071 -0.000813542498 -1075.73827352897 -0.000025598254 -1075.73827466632 -0.000001137358 -1075.73836580359 -0.000091137269 -1075.73836586495 -0.000000061358 -1075.73836585328 0.000000011672 -1075.73836590909 -0.000000055813 -1075.73836591028 -0.000000001186 -1075.73836591059 -0.000000000317 -1075.73836591059 0.000000000005 -1075.73836591059 -0.000000000004 -1075.73836591 16 1.072301897193e+03 -3.205839029847e+03 7.289334892703e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8587689. 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= 4.59D-15 2.56D-09 XBig12= 1.38D+02 8.79D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.59D-15 2.56D-09 XBig12= 2.79D+01 1.39D+00. 36 vectors produced by pass 2 Test12= 4.59D-15 2.56D-09 XBig12= 6.74D-02 5.11D-02. 36 vectors produced by pass 3 Test12= 4.59D-15 2.56D-09 XBig12= 2.86D-05 1.10D-03. 23 vectors produced by pass 4 Test12= 4.59D-15 2.56D-09 XBig12= 2.26D-09 6.62D-06. 3 vectors produced by pass 5 Test12= 4.59D-15 2.56D-09 XBig12= 1.16D-13 5.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 170 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.801 -8.953 64.233 0.756 -2.221 43.337 135.026 -27.248 121.092 6.734 -5.520 69.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT141S 2017-08-22T07:46:52.000+02:00 -100.70630 -100.68523 -9.97822 -9.97310 -9.93912 -9.90958 -9.18523 -9.16369 -7.01084 -6.99742 -6.99700 -6.98977 -6.97578 -6.97554 -0.81070 -0.75594 -0.71985 -0.66511 -0.59901 -0.49929 -0.44454 -0.43606 -0.39365 -0.37896 -0.37085 -0.35798 -0.33536 -0.30380 -0.27297 -0.25371 -0.25097 -0.23053 -0.07493 -0.02390 0.00250 0.08592 0.10021 0.12396 0.13255 0.15113 0.16291 0.17265 0.19491 0.24315 0.24914 0.25287 0.26669 0.29177 0.31407 0.36651 0.36858 0.38146 0.40590 0.41365 0.50587 0.53851 0.59274 0.64108 0.67799 0.68152 0.71991 0.72518 0.74089 0.81001 0.88367 0.89192 0.94504 1.00226 1.04592 1.06049 1.07821 1.19680 1.19955 1.27520 5.86852 5.89307 5.90152 5.90807 5.91726 5.93766 8.63481 8.78786 22.31420 22.54900 22.59310 22.67656 217.50485 217.68455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl C C C C H H H H H H -0.067754 -0.061263 0.093651 -0.108800 -0.646920 -0.707961 0.224706 0.265530 0.288769 0.247924 0.233110 0.239010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl C C C C -0.067754 -0.061263 0.093651 0.115906 -0.092621 0.012082 0.00000 8.79235746e-01 -8.59923864e-01 6.06478452e-01 8.18005183e+01 -8.95305864e+00 6.42332331e+01 7.56220725e-01 -2.22078753e+00 4.33365499e+01 -10.5731 -2.4644 -0.0032 -0.0026 0.0024 10.7978 65.0559 110.8287 125.9904 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 65.0521 110.7883 125.9895 216.5270 276.7425 332.8139 460.3110 524.5070 582.4295 641.4306 820.4998 873.8583 953.1185 1037.6781 1098.2593 1132.6949 1171.4808 1250.0630 1297.2352 1394.1995 1438.5520 1460.2833 1465.7291 1676.3943 2977.7312 3051.3635 3065.2944 3091.8742 3115.0635 3150.6383 5.4829 1.0652 5.8004 3.9770 3.0584 2.7717 4.8869 5.0007 5.1793 5.6262 1.1864 1.6767 1.4701 1.5181 1.7765 2.4611 1.7104 1.1662 1.2553 1.2259 1.1154 1.0609 1.0481 7.2530 1.0381 1.0963 1.0573 1.0896 1.0972 1.1106 0.0137 0.0077 0.0542 0.1099 0.1380 0.1809 0.6101 0.8106 1.0352 1.3639 0.4706 0.7544 0.7869 0.9631 1.2625 1.8604 1.3830 1.0737 1.2446 1.4039 1.3600 1.3329 1.3266 12.0095 5.4235 6.0141 5.8531 6.1370 6.2728 6.4954 1.1695 0.3087 1.6104 1.3560 3.4400 2.9147 8.0125 8.6733 39.9265 69.3853 14.8074 13.9237 52.7467 0.5446 4.5733 6.6783 14.1745 21.1634 21.0633 17.8539 13.6979 18.1994 16.4337 26.4149 17.2347 17.5632 12.7189 5.6361 15.5469 4.2418 17 17 6 6 6 6 1 1 1 1 1 1 0.12 0.10 0.09 0.03 -0.20 -0.07 -0.03 0.12 0.07 -0.14 0.03 -0.03 -0.04 0.21 0.07 -0.17 -0.11 -0.16 -0.23 0.06 -0.03 -0.04 0.31 0.31 -0.12 0.39 -0.14 -0.07 -0.13 -0.16 -0.14 -0.21 -0.25 -0.33 -0.10 -0.18 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 -0.01 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 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