Gaussian 09 GINC-KIMIK2133 CBGUSER 000049099 EM64L-G09RevD.01 12-May-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 164.95429999999993 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25711.inp" -scrdir="/scratch/" chk=000049099.chk nprocshared=8 mem=31GB #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 000049099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 6 6 7 9 9 9 7 7 8 9 8 6 8 13 7 10 11 12 14 15 16 1.7819 1.7815 1.3666 1.4321 1.2266 1.4448 1.379 1.0154 1.5252 1.0965 1.0962 1.0942 1.094 1.0942 1.0931 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 6 8 5 5 5 7 7 10 1 1 1 2 2 6 3 3 4 3 3 3 14 14 15 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 8 13 13 7 10 11 10 11 11 2 6 12 6 12 12 4 5 5 14 15 16 15 16 16 115.8481 123.7157 118.1908 118.0916 113.5905 108.2276 106.7125 109.8839 110.7457 107.4419 109.9252 111.4347 107.0174 111.4516 106.5885 110.2146 124.5821 109.6763 125.7416 110.2227 110.2245 108.1015 110.7527 108.7359 108.7356 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 8 8 8 8 8 8 13 13 13 6 6 13 13 5 5 5 10 10 10 11 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 4 5 14 15 16 7 10 11 7 10 11 3 4 3 4 1 2 12 1 2 12 1 2 12 -0.006 -179.9968 61.2734 -61.2837 179.9945 -90.0023 32.3109 147.675 89.4794 -148.2073 -32.8432 -179.9974 0.0119 0.5203 -179.4703 178.3793 -58.4162 59.7198 56.987 -179.8085 -61.6726 -61.5572 61.6473 179.7833 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2642 LenP2D= 8803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.42D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00444 0.00613 0.01273 0.01959 0.02132 0.04635 0.05605 0.05907 0.06754 0.07421 0.09625 0.10246 0.10743 0.12560 0.14013 0.15923 0.16062 0.16134 0.16337 0.21292 0.22024 0.22880 0.23138 0.24321 0.24962 0.26599 0.27546 0.28571 0.30558 0.34166 0.34286 0.34340 0.34397 0.34567 0.35723 0.38867 0.40968 0.45175 0.49092 0.51597 0.91494 RFO step: Lambda=-6.90413850D-08. 1 2 3 0.00142673 0.00000127 0.00000000 0.00000084 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.52618 3.55133 2.65037 2.79399 2.37648 2.75475 2.61367 1.92898 2.90449 2.08699 2.08624 2.07322 2.08432 2.08452 2.07687 2.00390 2.11620 2.09752 2.06564 1.95647 1.88664 1.93183 1.88370 1.90593 1.89774 1.92062 1.90908 1.86843 1.92255 1.85093 1.99054 2.17990 1.90570 2.19757 1.92807 1.92703 1.82697 1.90587 1.93834 1.93681 -0.01015 3.12572 1.01714 -1.09283 3.10492 -1.69841 0.37554 2.45216 1.34779 -2.86145 -0.78483 3.11343 -0.03396 0.06555 -3.08185 3.08219 -1.08787 0.99077 1.00651 3.11964 -1.08491 -1.05368 1.05944 3.13808 0.00002 -0.00007 0.00003 0.00011 -0.00008 0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00028 -0.00005 -0.00007 -0.00011 -0.00004 -0.00012 -0.00006 -0.00021 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 0.00011 -0.00001 0.00013 -0.00002 -0.00010 -0.00004 0.00025 -0.00007 -0.00002 -0.00012 0.00000 -0.00014 0.00010 -0.00003 0.00017 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00007 -0.00003 -0.00005 0.00045 0.00054 -0.00077 -0.00083 -0.00078 -0.00225 -0.00201 -0.00212 0.00086 0.00109 0.00099 0.00125 0.00134 -0.00179 -0.00170 -0.00018 -0.00027 -0.00012 -0.00021 -0.00029 -0.00015 -0.00029 -0.00037 -0.00023 0.00018 -0.00006 0.00014 0.00034 0.00002 0.00014 0.00009 0.00001 -0.00004 -0.00001 0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00007 0.00001 0.00012 -0.00006 0.00006 -0.00008 -0.00002 -0.00010 -0.00006 0.00002 0.00009 0.00007 0.00000 0.00004 -0.00004 -0.00010 -0.00011 -0.00003 0.00006 0.00009 0.00009 0.00037 0.00044 -0.00081 -0.00075 -0.00078 -0.00040 -0.00051 -0.00052 0.00011 0.00000 -0.00001 0.00051 0.00059 0.00001 0.00008 -0.00031 -0.00039 -0.00021 -0.00024 -0.00032 -0.00014 -0.00015 -0.00023 -0.00005 0.00027 -0.00034 0.00009 0.00026 -0.00010 0.00009 -0.00003 -0.00005 -0.00025 -0.00003 0.00003 -0.00003 -0.00005 -0.00006 -0.00001 -0.00006 0.00015 0.00000 0.00013 -0.00009 -0.00009 0.00009 0.00019 -0.00001 -0.00009 -0.00014 -0.00010 -0.00020 0.00012 0.00006 0.00025 -0.00005 0.00005 0.00000 -0.00012 -0.00013 0.00002 0.00013 0.00006 0.00004 0.00081 0.00098 -0.00158 -0.00158 -0.00156 -0.00265 -0.00252 -0.00264 0.00097 0.00110 0.00098 0.00176 0.00193 -0.00178 -0.00161 -0.00049 -0.00065 -0.00033 -0.00045 -0.00061 -0.00029 -0.00045 -0.00060 -0.00028 3.52645 3.55099 2.65046 2.79426 2.37638 2.75485 2.61364 1.92893 2.90424 2.08695 2.08627 2.07319 2.08426 2.08446 2.07686 2.00383 2.11635 2.09752 2.06577 1.95638 1.88655 1.93192 1.88389 1.90592 1.89765 1.92048 1.90898 1.86822 1.92266 1.85098 1.99079 2.17985 1.90575 2.19757 1.92795 1.92690 1.82699 1.90600 1.93840 1.93685 -0.00933 3.12670 1.01556 -1.09441 3.10335 -1.70105 0.37302 2.44952 1.34876 -2.86036 -0.78385 3.11520 -0.03203 0.06376 -3.08346 3.08170 -1.08852 0.99044 1.00606 3.11903 -1.08520 -1.05413 1.05884 3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.004306 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 6 6 7 9 9 9 7 7 8 9 8 6 8 13 7 10 11 12 14 15 16 1.866 1.8793 1.4025 1.4785 1.2576 1.4578 1.3831 1.0208 1.537 1.1044 1.104 1.0971 1.103 1.1031 1.099 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 6 8 5 5 5 7 7 10 1 1 1 2 2 6 3 3 4 3 3 3 14 14 15 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 8 13 13 7 10 11 10 11 11 2 6 12 6 12 12 4 5 5 14 15 16 15 16 16 114.8148 121.2493 120.179 118.3527 112.0974 108.0965 110.6856 107.928 109.2016 108.7324 110.0432 109.382 107.053 110.1537 106.0503 114.0495 124.8988 109.1887 125.9116 110.4701 110.4109 104.6778 109.1985 111.0586 110.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 8 8 8 8 8 8 13 13 13 6 6 13 13 5 5 5 10 10 10 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 9 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 4 5 14 15 16 7 10 11 7 10 11 3 4 3 4 1 2 12 1 2 12 1 2 -0.5815 179.0905 58.2779 -62.6145 177.8986 -97.3115 21.5169 140.4986 77.2224 -163.9491 -44.9675 178.3865 -1.9457 3.7555 -176.5768 176.5967 -62.3302 56.7671 57.669 178.7421 -62.1606 -60.3717 60.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.95429999999993 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.917623 0.000000 6.122476 4.846937 0.000000 4.921288 4.762185 2.296711 0.000000 4.059852 3.129304 2.244615 2.320019 0.000000 2.736383 2.736351 3.628823 2.904824 1.444782 0.000000 1.781873 1.781516 4.451029 3.596779 2.485462 1.525238 0.000000 4.914065 4.154773 1.366559 1.226613 1.379037 2.490180 3.350481 0.000000 7.218725 6.088768 1.432080 2.701573 3.566863 4.848325 5.592015 2.371668 0.000000 2.906855 3.705792 3.919227 2.611512 2.068994 1.096492 2.160155 2.626796 4.939012 0.000000 2.959740 2.960638 4.248129 3.851713 2.049399 1.096233 2.170853 3.291153 5.559984 1.767654 0.000000 2.348066 2.341790 4.293086 3.172658 2.755760 2.162595 1.094153 3.180181 5.229470 2.508782 3.076011 0.000000 4.610329 3.116996 2.350074 3.193907 1.015405 2.122388 3.026139 2.061923 3.780576 2.934512 2.310999 3.441249 0.000000 7.163318 6.070883 2.081075 2.702725 3.927173 5.080677 5.558312 2.672421 1.094021 5.151908 5.934792 4.998698 4.265495 0.000000 7.490572 6.730032 2.081223 2.702990 3.927356 5.080844 5.994207 2.672600 1.094185 4.953669 5.762109 5.658305 4.269101 1.800678 0.000000 8.104593 6.690557 2.053879 3.772539 4.298085 5.673643 6.418220 3.279122 1.093083 5.872672 6.286296 6.110124 4.282977 1.777623 1.777753 0.000000 2.3625099 0.5052229 0.4446393 -10.05329 -10.01437 -9.96506 -9.95151 -9.19505 -9.19435 -7.02085 -7.02002 -7.00688 -7.00646 -7.00622 -7.00582 -1.03975 -0.95234 -0.88265 -0.84530 -0.76643 -0.70658 -0.65256 -0.58191 -0.54691 -0.51527 -0.47048 -0.45234 -0.44407 -0.42970 -0.41418 -0.39211 -0.38603 -0.37141 -0.35813 -0.31237 -0.29670 -0.28660 -0.27400 -0.26992 -0.26073 -0.24119 -0.23403 -0.02970 -0.00769 0.00114 0.05061 0.06749 0.09383 0.09925 0.10985 0.13531 0.16357 0.16862 0.17431 0.17887 0.19838 0.21728 0.24063 0.24624 0.27630 0.27757 0.28221 0.29647 0.32028 0.34663 0.34837 0.36411 0.40396 0.42451 0.48908 0.53863 0.54847 0.57994 0.59084 0.60756 0.63083 0.66409 0.69306 0.70061 0.70782 0.72878 0.75350 0.78837 0.80778 0.81089 0.84540 0.84989 0.90013 0.92283 0.95949 0.98101 1.03590 1.05067 1.07628 1.09396 1.10479 1.15396 1.32341 1.41146 1.64339 1.69147 5.86582 5.88348 5.88596 5.88751 5.89170 5.90479 8.60662 8.72706 22.34378 22.44248 22.50539 22.57387 31.46294 41.50408 41.52878 217.48604 217.61475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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0.15985 0.00772 0.10660 0.01353 -0.00083 0.01393 -0.00163 -0.11610 0.01971 0.04173 -0.01358 0.03087 -0.01556 -0.01761 -0.02138 0.01997 -0.03322 0.02370 -0.01977 0.01094 -0.04492 0.00858 0.13511 -0.04212 -0.05261 -0.01041 -0.01803 -0.03013 0.02356 0.01090 -0.00296 0.00415 0.01156 -0.04098 0.02924 -0.03624 -0.12684 -0.05253 -0.12101 -0.04808 -0.00157 0.05809 0.03992 -0.00600 0.04465 -0.02945 0.07004 0.06727 -0.00507 -0.01136 0.08440 0.09709 0.01732 0.20248 0.08204 -0.03337 0.00487 -0.23991 -0.02673 0.93917 0.92037 0.27706 0.14374 0.32700 0.02386 0.33946 0.14839 0.00725 0.11760 0.00222 0.00105 -0.00082 -0.00021 0.00205 0.00059 0.00837 0.00578 0.01006 0.00558 0.02642 0.00052 0.00776 0.00537 -0.00283 0.00161 0.00111 0.00001 0.00000 -0.00080 -0.00033 0.00035 -0.00035 0.00015 0.00022 0.00397 0.00035 0.00012 0.00008 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00134 0.00383 -0.00228 -0.00078 0.00079 -0.00123 0.00616 0.01141 -0.01284 -0.03890 0.02168 0.04154 0.02370 0.05606 -0.00802 -0.02901 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0.00088 -0.01988 0.01511 0.10019 -0.03788 0.10233 -0.01991 -0.04784 -0.15403 0.00517 -0.00143 0.00182 0.00447 0.00047 0.01327 -0.01075 -0.01540 0.00180 0.00113 -0.14145 0.05368 0.04336 -0.48229 0.01769 -0.70657 -0.04527 1.52043 -1.00234 -0.14479 0.74029 0.13541 -0.09277 -0.66026 0.46793 -0.56139 0.13731 0.01178 0.57807 1.00326 -0.95201 0.27324 -0.21181 -0.88755 -0.48039 -0.43533 -0.46832 -0.01625 0.28210 0.13367 -0.10932 0.02913 0.06960 -0.14277 0.01921 0.13547 0.24603 0.72553 0.38477 0.25877 -1.05081 -1.06499 0.20484 -0.19970 0.21309 -0.27154 0.10233 -0.17196 1.87884 1.49106 0.19140 -0.25779 -0.90047 -0.25559 0.33919 0.23641 -0.02432 -0.00407 0.00786 -0.00030 -0.01661 0.00337 -0.04853 -0.02569 -0.03655 -0.03471 -0.11630 0.00134 -0.04710 0.04989 0.01512 -0.00991 -0.00548 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97416 1.01159 1.08781 0.91251 1.78733 1.79761 1.80323 0.22836 0.22757 0.22715 0.72997 0.85993 0.93119 0.61059 0.81752 0.95244 0.74383 1.22403 0.97400 1.01191 1.08584 0.91226 1.80218 1.78297 1.80320 0.22727 0.22876 0.22726 0.91742 0.67385 0.92942 0.93594 0.49715 0.96256 1.13225 0.85946 0.94388 0.85729 1.00404 1.20697 1.25849 0.16121 0.40139 0.44430 1.13245 0.85926 0.97091 0.83607 1.27541 1.05772 1.07772 0.43522 0.25806 0.35918 1.15906 0.83129 0.82013 0.67641 0.96167 1.03252 1.15035 0.11480 0.21947 0.39273 1.17427 0.81429 0.73390 0.58108 0.79977 0.94789 0.91248 0.04485 0.21715 0.11114 1.17448 0.81391 0.73306 0.83443 0.81748 0.75537 0.99974 0.14043 0.09612 0.25830 1.17444 0.81444 0.80142 0.10297 0.84071 0.84707 0.82056 0.07566 0.10780 0.13082 1.17429 0.81436 0.75111 0.65578 0.76393 0.96685 0.93235 0.09464 0.18609 0.17081 0.50799 0.21761 0.51304 0.22680 0.50879 0.13640 0.49103 0.17250 0.51459 0.24487 0.51458 0.24498 0.51608 0.24813 2.0285 1.1363 1.2414 2.6357 -65.3693 -71.4959 -64.3114 3.3837 -2.5030 -0.6501 1.6896 -4.4370 2.7475 3.3837 -2.5030 -0.6501 183.6432 -8.9008 13.2498 34.6838 -4.7166 0.0761 36.1900 -3.3564 10.6344 -4.8059 -2336.1286 -443.5881 -167.1551 32.4361 -57.0831 15.5291 9.1952 -30.6994 15.7595 -496.3573 -439.0133 -103.9783 -5.2285 -4.6135 4.9825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.95429999999993 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.068753 0.000000 6.199694 4.982611 0.000000 4.971390 5.021783 2.359398 0.000000 4.121197 3.192520 2.270498 2.352625 0.000000 2.783478 2.807917 3.656440 2.886191 1.457753 0.000000 1.865973 1.879282 4.477714 3.686496 2.484570 1.536988 0.000000 4.964531 4.319008 1.402515 1.257577 1.383097 2.475858 3.381747 0.000000 7.318066 6.321474 1.478518 2.760082 3.626494 4.894263 5.669021 2.427679 0.000000 2.907769 3.780999 3.913229 2.471506 2.084431 1.104385 2.151048 2.555859 4.917737 0.000000 2.952605 2.981501 4.338355 3.814595 2.116793 1.103991 2.167319 3.306039 5.653290 1.794873 0.000000 2.426142 2.423923 4.338232 3.398067 2.785357 2.222683 1.097099 3.279303 5.343205 2.554555 3.112708 0.000000 4.656573 3.032337 2.368607 3.234127 1.020770 2.159420 2.957815 2.072649 3.843897 3.002562 2.475778 3.344295 0.000000 7.232045 6.386460 2.131474 2.712627 3.978048 5.097335 5.633405 2.705839 1.102973 5.042749 5.999413 5.105724 4.323526 0.000000 7.607523 6.954613 2.130816 2.777241 3.987194 5.130359 6.099975 2.736812 1.103081 4.963385 5.821754 5.849433 4.336586 1.798200 0.000000 8.171039 6.838196 2.053620 3.825664 4.323869 5.697337 6.439211 3.310263 1.099032 5.852354 6.379211 6.140081 4.305709 1.815369 1.814507 0.000000 2.1603132 0.4918769 0.4224569 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2627 LenP2D= 8730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.89D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1281.16754531828 -1281.10322170331 0.064323614970 -1281.28184236569 -0.178620662381 -1281.26479226675 0.017050098937 -1281.32369214518 -0.058899878421 -1281.33624103782 -0.012548892642 -1281.33662577057 -0.000384732757 -1281.33664270286 -0.000016932288 -1281.33664407472 -0.000001371857 -1281.33681145802 -0.000167383305 -1281.33681156280 -0.000000104775 -1281.33681139934 0.000000163455 -1281.33681166004 -0.000000260698 -1281.33681166353 -0.000000003490 -1281.33681166369 -0.000000000155 -1281.33681166368 0.000000000008 -1281.33681166369 -0.000000000011 -1281.33681166 17 1.277801043784e+03 -4.260655361105e+03 1.087599306454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27368241. IVT= 63462 IEndB= 63462 NGot= 4160749568 MDV= 4134328677 LenX= 4134328677 LenY= 4134313836 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98063940e-01 4.47060080e-01 4.88396037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.028117104 -0.021133212 0.005365255 -0.003916842 0.038647994 -0.000793245 0.001559531 0.027251389 0.013933454 -0.000725290 -0.042209429 -0.021417056 0.003246195 0.008645024 0.001921583 0.004354961 -0.003780950 0.010577182 0.027943346 -0.014916729 -0.010412360 -0.018053096 0.019584762 0.014641220 0.017165189 -0.003684299 -0.007318303 -0.002100240 -0.005944730 -0.003261775 -0.007785794 0.000015421 0.003400452 0.001471510 -0.001257302 -0.002393044 0.002484118 0.004492560 -0.000292248 0.000373065 -0.004653678 -0.006169146 0.002240088 -0.007267228 -0.001000084 -0.000139636 0.006210408 0.003218116 0.042209429 0.013626923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1281.34765110900 -1281.34803442823 -0.000383319234 -1281.34803519110 -0.000000762866 -1281.34803536637 -0.000000175274 -1281.34803688286 -0.000001516484 -1281.34816003173 -0.000123148875 -1281.34816018116 -0.000000149421 -1281.34816012367 0.000000057487 -1281.34816020215 -0.000000078481 -1281.34816020667 -0.000000004523 -1281.34816020747 -0.000000000794 -1281.34816020746 0.000000000008 -1281.34816020747 -0.000000000010 -1281.34816021 13 1.277163640011e+03 -4.232455852012e+03 1.073942254057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27367192. IVT= 63462 IEndB= 63462 NGot= 4160749568 MDV= 4134328677 LenX= 4134328677 LenY= 4134313836 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715696 -100.714971 -18.811662 -18.757652 -14.048368 -10.057194 -10.028357 -9.972200 -9.956145 -9.194420 -9.193732 -7.020479 -7.019596 -7.006537 -7.006051 -7.006010 -7.005448 -1.018947 -0.937756 -0.877793 -0.822185 -0.755481 -0.702013 -0.649904 -0.582624 -0.553481 -0.510137 -0.466773 -0.442065 -0.438348 -0.419048 -0.407603 -0.389796 -0.383716 -0.366827 -0.358149 -0.317863 -0.294044 -0.285084 -0.276690 -0.272507 -0.259533 -0.242158 -0.237769 -0.066126 -0.036680 -0.016612 0.033766 0.064976 0.085595 0.091560 0.105893 0.123556 0.153914 0.163229 0.167739 0.169819 0.186057 0.218669 0.232057 0.240552 0.266390 0.272742 0.280777 0.294763 0.306807 0.335005 0.338016 0.359361 0.395125 0.418077 0.477187 0.515573 0.540633 0.575652 0.596523 0.606292 0.630378 0.672613 0.691115 0.698780 0.707925 0.726816 0.745418 0.775375 0.802513 0.808285 0.840752 0.845239 0.889574 0.922341 0.947182 0.958727 1.030025 1.038150 1.074602 1.089551 1.091888 1.142514 1.305241 1.403191 1.638549 1.675707 5.859550 5.875868 5.882632 5.888861 5.898558 5.910272 8.588131 8.685063 22.331121 22.428988 22.497820 22.560367 31.453702 41.495705 41.520752 217.461188 217.560487 137.017021 137.017044 29.116625 29.117773 22.045862 15.959806 15.959279 15.958108 15.958767 21.398230 21.398145 20.479118 20.479344 20.497483 20.498068 20.497152 20.497910 2.418877 2.762190 2.007387 2.365176 3.162691 1.915687 1.859292 1.906508 1.635290 1.595055 1.620830 1.335456 1.584541 1.412853 1.865184 2.018814 1.796224 1.386881 1.578090 2.125867 2.322287 2.394338 2.319400 2.514299 2.300951 2.316833 2.165082 2.773498 2.512118 2.433926 2.056036 1.419024 1.156162 1.520807 1.449300 1.866600 1.410954 1.534204 1.411488 1.201540 1.831204 1.176231 1.663462 1.290966 1.603519 1.476664 1.757129 1.966145 1.999770 1.545232 2.713832 2.285166 1.761387 1.930178 3.130299 3.192099 2.408882 3.035113 2.630170 3.020861 2.478894 2.906973 2.911304 2.762864 2.917296 3.023155 3.052978 2.911240 2.794580 2.791586 3.031907 2.915821 3.018861 2.984634 3.608807 2.909570 2.669068 2.536685 2.804748 2.799990 2.680152 2.935072 2.968029 3.621234 5.084007 5.311482 16.525365 16.547928 16.521729 16.526445 16.516523 16.583261 34.754377 34.769428 57.396455 57.406090 57.391088 57.382712 80.074017 105.847556 105.845920 561.661709 561.769972 1.277163640011D+03 PT574.700S 2017-05-12T15:17:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C H H H H H H H 0.073195 0.060142 -0.269284 -0.261991 -0.358425 -0.336825 -0.623312 0.284104 -0.510205 0.274397 0.260164 0.354816 0.336466 0.240535 0.240437 0.235785 0.00000 -10.05719 -10.02836 -9.97220 -9.95615 -9.19442 -9.19373 -7.02048 -7.01960 -7.00654 -7.00605 -7.00601 -7.00545 -1.01895 -0.93776 -0.87779 -0.82218 -0.75548 -0.70201 -0.64990 -0.58262 -0.55348 -0.51014 -0.46677 -0.44206 -0.43835 -0.41905 -0.40760 -0.38980 -0.38372 -0.36683 -0.35815 -0.31786 -0.29404 -0.28508 -0.27669 -0.27251 -0.25953 -0.24216 -0.23777 -0.06613 -0.03668 -0.01661 0.03377 0.06498 0.08559 0.09156 0.10589 0.12356 0.15391 0.16323 0.16774 0.16982 0.18606 0.21867 0.23206 0.24055 0.26639 0.27274 0.28078 0.29476 0.30681 0.33501 0.33802 0.35936 0.39512 0.41808 0.47719 0.51557 0.54063 0.57565 0.59652 0.60629 0.63038 0.67261 0.69112 0.69878 0.70792 0.72682 0.74542 0.77538 0.80251 0.80828 0.84075 0.84524 0.88957 0.92234 0.94718 0.95873 1.03003 1.03815 1.07460 1.08955 1.09189 1.14251 1.30524 1.40319 1.63855 1.67571 5.85955 5.87587 5.88263 5.88886 5.89856 5.91027 8.58813 8.68506 22.33112 22.42899 22.49782 22.56037 31.45370 41.49570 41.52075 217.46119 217.56049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71570 -100.71497 -18.81166 -18.75765 -14.04837 -10.05719 -10.02836 -9.97220 -9.95615 -9.19442 -9.19373 -7.02048 -7.01960 -7.00654 -7.00605 -7.00601 -7.00545 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97441 1.01176 1.08957 0.91927 1.78828 1.79553 1.80318 0.22864 0.22805 0.22737 0.73714 0.82971 0.92794 0.67451 0.80571 0.96494 0.74385 1.22401 0.97428 1.01210 1.08673 0.92181 1.80143 1.78256 1.80308 0.22764 0.22927 0.22752 0.90406 0.66231 0.92511 0.94555 0.55363 0.97331 1.13237 0.85935 0.94975 0.88242 0.98801 1.17536 1.25922 0.18921 0.40294 0.45883 1.13252 0.85920 0.97398 0.85166 1.26982 1.03478 1.07828 0.44362 0.25352 0.38425 1.15909 0.83128 0.82084 0.68875 0.95633 1.01072 1.16441 0.11806 0.19542 0.41110 1.17430 0.81430 0.73394 0.59854 0.79747 0.93504 0.91299 0.04496 0.19533 0.12591 1.17472 0.81384 0.74031 0.83702 0.77762 0.69812 0.98929 0.14029 0.10929 0.24078 1.17453 0.81443 0.80247 0.12888 0.82855 0.83974 0.79899 0.06859 0.09668 0.14195 1.17437 0.81434 0.75177 0.67026 0.73625 0.95665 0.93451 0.09251 0.18245 0.18026 0.50192 0.22070 0.50817 0.22092 0.50626 0.14974 0.48587 0.17590 0.51012 0.24684 0.51052 0.24733 0.51308 0.25319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C H H H H H H H 0.026146 0.001755 -0.297462 -0.281639 -0.355994 -0.332778 -0.521280 0.305194 -0.493385 0.277385 0.270908 0.344005 0.338233 0.243034 0.242150 0.233729 0.00000 8.56558343e-01 4.54526883e-01 2.92539293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1772 1.1553 0.7436 2.5744 -66.2157 -72.1591 -64.4134 3.5959 -2.5147 -0.5528 1.3804 -4.5631 3.1827 3.5959 -2.5147 -0.5528 195.0176 -7.3607 3.1095 35.9534 -6.2007 -3.6624 37.7258 -4.5420 7.4056 -3.4553 -2433.8171 -501.6725 -149.7699 41.9589 -44.7970 27.5082 1.3524 -15.9298 3.5365 -523.1132 -449.3659 -111.6072 -8.4454 -1.8179 5.4845 0 -1281.3481602 6.481E-9 4.49E-5 1.0262884,-3.3925376,2.3662492,2.6734807,-1.8696431,-0.4109812 C01 [X(C4H7Cl2N1O2)] 0.8565583 0.4545269 0.2925393 @ -0.000020924 -0.000009350 -0.000000522 0.000006958 -0.000069386 -0.000003554 -0.000066479 0.000040336 0.000078640 -0.000007262 0.000073410 0.000030828 0.000019751 0.000035732 -0.000078089 -0.000080751 -0.000014827 -0.000033930 0.000074960 0.000097638 0.000042258 -0.000000521 -0.000091706 -0.000029149 0.000125066 -0.000071748 -0.000081341 0.000002625 0.000011912 0.000019823 0.000003088 -0.000003690 0.000014137 -0.000018994 -0.000004251 -0.000002847 -0.000003249 -0.000020698 0.000027016 -0.000014883 0.000007780 0.000014745 -0.000014330 0.000019868 0.000006142 -0.000005056 -0.000001018 -0.000004157 164.95429999999993 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049099 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.95429999999993 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26804.inp" -scrdir="/scratch/" chk=000049099-Freq.chk nprocshared=8 mem=31GB #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 000049099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000042 0.010821 0.003834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.985714e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.0017952203 120 268 120 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.95429999999993 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.068753 0.000000 6.199694 4.982611 0.000000 4.971390 5.021783 2.359398 0.000000 4.121197 3.192520 2.270498 2.352625 0.000000 2.783478 2.807917 3.656440 2.886192 1.457753 0.000000 1.865972 1.879283 4.477715 3.686496 2.484571 1.536988 0.000000 4.964531 4.319008 1.402516 1.257578 1.383096 2.475857 3.381747 0.000000 7.318066 6.321474 1.478518 2.760082 3.626495 4.894263 5.669022 2.427680 0.000000 2.907769 3.780999 3.913230 2.471507 2.084431 1.104386 2.151049 2.555859 4.917738 0.000000 2.952605 2.981501 4.338355 3.814596 2.116792 1.103991 2.167319 3.306038 5.653290 1.794873 0.000000 2.426142 2.423923 4.338232 3.398067 2.785357 2.222682 1.097098 3.279303 5.343205 2.554555 3.112708 0.000000 4.656573 3.032337 2.368608 3.234128 1.020771 2.159419 2.957816 2.072648 3.843897 3.002562 2.475777 3.344295 0.000000 7.232045 6.386460 2.131474 2.712626 3.978048 5.097335 5.633406 2.705839 1.102972 5.042750 5.999413 5.105724 4.323527 0.000000 7.607523 6.954613 2.130816 2.777241 3.987194 5.130359 6.099975 2.736812 1.103081 4.963386 5.821754 5.849432 4.336587 1.798199 0.000000 8.171038 6.838195 2.053619 3.825664 4.323868 5.697337 6.439211 3.310263 1.099032 5.852354 6.379210 6.140081 4.305709 1.815369 1.814507 0.000000 C4H7Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.95429999999993 AuxInfo=1/0/N:9,6,7,8,1,2,5,4,3/E:(5,6)/CRV:4.3,8.1/rA:16ClClOO1NCCC3CHHHHHHH/rB:;;;;s5;s1s2s6;s3s4s5;s3;s6;s6;s7;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.1603130 0.4918769 0.4224569 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= 2926 NPrTT= 14069 LenC2= 2627 LenP2D= 8730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.89D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1281.18136719301 -1280.49616751637 0.685199676643 -1281.02038681306 -0.524219296693 -1281.33338963597 -0.313002822907 -1281.33002274629 0.003366889682 -1281.33534913796 -0.005326391680 -1281.34777538700 -0.012426249039 -1281.34801130960 -0.000235922599 -1281.34802659845 -0.000015288847 -1281.34802798424 -0.000001385788 -1281.34815961794 -0.000131633700 -1281.34815970251 -0.000000084575 -1281.34815966436 0.000000038157 -1281.34815979108 -0.000000126726 -1281.34815980056 -0.000000009481 -1281.34815980105 -0.000000000490 -1281.34815980108 -0.000000000025 -1281.34815980108 0.000000000000 -1281.34815980 18 1.277163623665e+03 -4.232455803842e+03 1.073942225156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27367388. IVT= 63658 IEndB= 63658 NGot= 4160749568 MDV= 4134328481 LenX= 4134328481 LenY= 4134313640 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27351399. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.56D-15 1.96D-09 XBig12= 1.15D+02 3.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.56D-15 1.96D-09 XBig12= 5.34D+01 2.59D+00. 48 vectors produced by pass 2 Test12= 6.56D-15 1.96D-09 XBig12= 3.69D-01 8.74D-02. 48 vectors produced by pass 3 Test12= 6.56D-15 1.96D-09 XBig12= 2.82D-04 1.90D-03. 33 vectors produced by pass 4 Test12= 6.56D-15 1.96D-09 XBig12= 6.39D-08 4.77D-05. 5 vectors produced by pass 5 Test12= 6.56D-15 1.96D-09 XBig12= 7.32D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 1.96D-09 XBig12= 5.74D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.252 6.196 79.144 -4.928 2.333 48.880 137.571 12.971 158.379 -10.188 13.282 75.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.400S 2017-05-12T15:18:17.000+02:00 -100.71570 -100.71497 -18.81166 -18.75765 -14.04837 -10.05719 -10.02836 -9.97220 -9.95614 -9.19442 -9.19373 -7.02048 -7.01960 -7.00654 -7.00605 -7.00601 -7.00545 -1.01895 -0.93776 -0.87779 -0.82218 -0.75548 -0.70201 -0.64990 -0.58262 -0.55348 -0.51014 -0.46677 -0.44207 -0.43835 -0.41905 -0.40760 -0.38980 -0.38372 -0.36683 -0.35815 -0.31786 -0.29404 -0.28508 -0.27669 -0.27251 -0.25953 -0.24216 -0.23777 -0.06613 -0.03668 -0.01661 0.03377 0.06498 0.08559 0.09156 0.10589 0.12356 0.15391 0.16323 0.16774 0.16982 0.18606 0.21867 0.23206 0.24055 0.26639 0.27274 0.28078 0.29476 0.30681 0.33500 0.33802 0.35936 0.39512 0.41808 0.47719 0.51557 0.54063 0.57565 0.59652 0.60629 0.63038 0.67261 0.69112 0.69878 0.70793 0.72682 0.74542 0.77538 0.80251 0.80829 0.84075 0.84524 0.88957 0.92234 0.94718 0.95872 1.03002 1.03815 1.07460 1.08955 1.09189 1.14252 1.30524 1.40319 1.63855 1.67571 5.85955 5.87587 5.88264 5.88887 5.89856 5.91027 8.58813 8.68506 22.33112 22.42899 22.49782 22.56037 31.45370 41.49570 41.52075 217.46119 217.56049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C H H H H H H H 0.026143 0.001759 -0.297459 -0.281636 -0.355988 -0.332777 -0.521293 0.305185 -0.493382 0.277387 0.270909 0.344008 0.338231 0.243035 0.242151 0.233728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O N C C C C 0.026143 0.001759 -0.297459 -0.281636 -0.017757 0.215518 -0.177285 0.305185 0.225532 0.00000 8.54708167e-01 4.63319973e-01 2.84096665e-01 1.00252233e+02 6.19570864e+00 7.91443301e+01 -4.92788928e+00 2.33261737e+00 4.88798663e+01 -13.2565 -8.4131 -6.7977 0.0031 0.0031 0.0034 26.5919 54.0795 60.2836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3768 54.0228 60.2726 74.6269 140.5204 193.8042 218.6590 236.5091 290.8167 333.4630 394.1088 517.7129 565.6924 601.2337 646.9929 700.4348 718.9915 843.2412 968.5022 1002.3630 1061.4899 1119.0720 1142.8438 1151.3988 1197.1071 1199.9656 1213.4118 1299.3913 1370.8523 1425.2288 1434.7344 1452.4185 1468.1612 1491.8500 1665.0448 3003.5414 3026.4276 3092.8483 3104.6430 3140.6917 3147.3673 3572.9080 5.9488 7.2564 3.6254 1.2915 3.8588 5.3546 9.9659 3.5174 10.5732 5.1788 2.8935 4.2209 1.7829 2.2495 4.3346 10.8860 6.7936 3.6332 4.4726 2.7697 3.6622 1.2555 5.5807 1.4403 1.0914 1.3376 1.9115 1.1617 1.2768 1.1528 1.0874 1.0501 1.0694 1.8235 8.5406 1.0298 1.0594 1.1044 1.1049 1.0905 1.1044 1.0777 0.0024 0.0125 0.0078 0.0042 0.0449 0.1185 0.2807 0.1159 0.5269 0.3393 0.2648 0.6666 0.3361 0.4791 1.0691 3.1467 2.0692 1.5221 2.4718 1.6396 2.4312 0.9264 4.2945 1.1250 0.9215 1.1348 1.6583 1.1556 1.4137 1.3796 1.3188 1.3052 1.3581 2.3912 13.9506 5.4737 5.7168 6.2242 6.2746 6.3379 6.4457 8.1054 2.3927 1.2927 2.8172 2.8456 7.7125 6.2358 3.2302 4.5072 7.5655 22.3107 11.6925 30.6044 75.4767 96.4636 28.5657 39.9202 91.7422 26.2423 27.4497 32.3563 23.3954 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