Gaussian 09 GINC-KIMIK2133 CBGUSER 000038910 EM64L-G09RevD.01 5-May-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 154.40179999999998 0 1 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32259.inp" -scrdir="/scratch/" chk=000038910.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 000038910 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 4 4 4 5 5 6 7 7 6 6 7 5 6 8 7 9 10 11 12 1.7783 1.7786 1.7763 1.3417 1.4949 1.0882 1.493 1.0875 1.094 1.0941 1.0938 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 5 5 6 4 4 7 1 1 1 2 2 4 3 3 3 5 5 11 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 8 8 7 9 9 2 4 10 4 10 10 5 11 12 11 12 12 123.461 118.9763 117.5625 123.6533 119.2766 117.0614 110.0507 109.7896 107.4657 109.7482 107.4508 112.2797 109.8987 107.7717 107.9478 112.5284 110.1358 108.4212 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 6 6 8 8 5 5 5 8 8 8 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 9 7 9 1 2 10 1 2 10 3 11 12 3 11 12 -179.6282 -0.7308 0.5398 179.4372 119.4852 -119.4295 0.0045 -60.6807 60.4047 179.8387 -120.0455 0.0581 121.1535 61.0345 -178.8619 -57.7665 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= 2080 NPrTT= 9475 LenC2= 1852 LenP2D= 6040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.18D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00823 0.01692 0.01777 0.02920 0.05430 0.07400 0.07502 0.09876 0.13580 0.15587 0.16009 0.16080 0.16149 0.20591 0.21361 0.22079 0.22759 0.23410 0.23517 0.25741 0.27947 0.32666 0.33380 0.34372 0.34404 0.34564 0.35072 0.36032 0.57530 RFO step: Lambda=-7.39722659D-08. 1 2 0.00086197 0.00000045 0.00000138 0.00000132 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 3.56186 3.55374 3.61266 2.57193 2.80987 2.07255 2.82208 2.07563 2.07199 2.07691 2.07897 2.13578 2.11695 2.03044 2.14878 2.10015 2.03424 1.89960 1.92423 1.85107 1.92382 1.85468 2.00607 1.91441 1.84319 1.80870 1.97701 1.97053 1.93769 -3.11573 0.01948 0.01987 -3.12810 2.06370 -2.12192 -0.02691 -1.07218 1.02538 3.12039 -2.02825 0.02614 2.24751 1.11950 -3.10930 -0.88793 0.00003 0.00001 0.00003 -0.00001 0.00007 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00031 -0.00032 -0.00020 -0.00002 0.00018 0.00007 0.00007 0.00009 0.00004 0.00010 0.00007 -0.00001 0.00007 -0.00006 -0.00002 0.00009 -0.00007 0.00024 -0.00009 0.00010 -0.00002 0.00027 -0.00046 0.00022 0.00019 0.00011 -0.00015 -0.00018 -0.00014 -0.00031 0.00010 -0.00009 0.00032 0.00007 0.00031 0.00032 -0.00013 0.00010 0.00012 0.00060 0.00089 0.00043 0.00020 0.00049 0.00003 0.00029 0.00014 0.00033 -0.00001 0.00012 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00012 0.00019 -0.00008 -0.00011 0.00006 0.00005 -0.00008 -0.00011 -0.00003 0.00007 -0.00002 0.00016 0.00019 -0.00009 -0.00013 0.00000 -0.00006 0.00009 -0.00035 -0.00002 -0.00002 0.00030 0.00028 0.00016 0.00029 -0.00003 -0.00016 -0.00002 0.00091 0.00092 0.00099 0.00060 0.00061 0.00068 -0.00002 -0.00018 0.00013 -0.00003 0.00031 0.00006 0.00008 0.00006 0.00006 0.00007 0.00004 -0.00012 0.00026 -0.00014 -0.00012 0.00015 -0.00002 0.00017 -0.00020 0.00008 0.00005 0.00024 -0.00030 0.00041 0.00010 -0.00002 -0.00016 -0.00024 -0.00004 -0.00066 0.00008 -0.00012 0.00062 0.00036 0.00047 0.00061 -0.00016 -0.00005 0.00009 0.00151 0.00182 0.00142 0.00080 0.00110 0.00071 3.56184 3.55356 3.61279 2.57190 2.81018 2.07261 2.82216 2.07570 2.07204 2.07698 2.07901 2.13566 2.11722 2.03030 2.14866 2.10030 2.03422 1.89976 1.92403 1.85115 1.92387 1.85492 2.00577 1.91482 1.84329 1.80868 1.97686 1.97029 1.93765 -3.11639 0.01956 0.01976 -3.12747 2.06406 -2.12146 -0.02630 -1.07234 1.02532 3.12048 -2.02673 0.02796 2.24893 1.12030 -3.10820 -0.88722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000026 0.002619 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215183e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 4 4 5 5 6 7 7 6 6 7 5 6 8 7 9 10 11 12 1.8849 1.8806 1.9117 1.361 1.4869 1.0967 1.4934 1.0984 1.0964 1.0991 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 7 1 1 1 2 2 4 3 3 3 5 5 11 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 8 8 7 9 9 2 4 10 4 10 10 5 11 12 11 12 12 122.3712 121.2926 116.3354 123.116 120.3296 116.5535 108.8388 110.2505 106.0585 110.2267 106.2655 114.9395 109.6879 105.6069 103.631 113.2745 112.9031 111.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 8 8 5 5 5 8 8 8 4 4 4 9 9 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 7 9 1 2 10 1 2 10 3 11 12 3 11 -178.5183 1.1164 1.1386 -179.2267 118.2416 -121.5773 -1.542 -61.4314 58.7497 178.7851 -116.21 1.4978 128.7728 64.1425 -178.1497 -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 0 154.40179999999998 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.914556 0.000000 6.364366 5.666938 0.000000 2.682723 2.682373 3.738495 0.000000 3.734074 3.733301 2.681273 1.341686 0.000000 1.778266 1.778648 4.970807 1.494900 2.499319 0.000000 4.963708 4.967533 1.776258 2.499832 1.492966 3.893484 0.000000 2.985331 2.982439 4.008363 1.088244 2.097394 2.219123 2.711885 0.000000 4.002652 4.010621 2.980080 2.100002 1.087549 2.714268 2.211124 3.062004 0.000000 2.350929 2.351066 5.053778 2.161401 2.651592 1.094008 4.143891 3.119680 2.404403 0.000000 5.054002 5.061861 2.353407 2.657805 2.162803 4.151791 1.094109 2.407564 3.116056 4.652289 0.000000 5.345973 5.808537 2.355621 3.211941 2.133007 4.509196 1.093819 3.476722 2.553717 4.644100 1.774786 0.000000 2.7924387 0.5340060 0.4601916 -9.93910 -9.93833 -9.19486 -9.19412 -9.18108 -7.02066 -7.01996 -7.00679 -7.00666 -7.00629 -7.00590 -7.00555 -6.99286 -6.99251 -0.86033 -0.81478 -0.76689 -0.73856 -0.64792 -0.58002 -0.54344 -0.46768 -0.45355 -0.42377 -0.41285 -0.40471 -0.38412 -0.35624 -0.29570 -0.29439 -0.27607 -0.27261 -0.26797 -0.26164 -0.25049 -0.07197 -0.03053 0.01266 0.02784 0.07325 0.10111 0.10879 0.12849 0.15024 0.16310 0.23157 0.24150 0.25019 0.25430 0.28541 0.30486 0.30841 0.32322 0.37037 0.37821 0.39214 0.41738 0.49696 0.54600 0.57159 0.58993 0.60087 0.62108 0.67871 0.69390 0.70006 0.71560 0.72132 0.73251 0.78113 0.85865 0.89968 0.92985 0.94209 0.96296 1.06037 1.08640 1.17727 1.27800 1.31278 5.86503 5.87678 5.88434 5.88762 5.88909 5.89311 5.89507 5.90007 5.90790 8.58166 8.65492 8.70331 22.33096 22.50677 22.55985 22.68436 217.45792 217.53727 217.58795 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 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 -100.71413 -100.71345 -100.70039 -10.02105 -9.96596 -9.93910 -9.93833 -9.19486 -9.19412 -9.18108 -7.02066 -7.01996 -7.00679 -7.00666 -7.00629 -7.00590 -7.00555 -6.99286 -6.99251 -0.86033 -0.81478 -0.76689 -0.73856 -0.64792 -0.58002 -0.54344 -0.46768 -0.45355 -0.42377 -0.41285 -0.40471 -0.38412 -0.35624 -0.29570 -0.29439 -0.27607 -0.27261 -0.26797 -0.26164 -0.25049 -0.07197 -0.03053 0.01266 0.02784 0.07325 0.10111 0.10879 0.12849 0.15024 0.16310 0.23157 0.24150 0.25019 0.25430 0.28541 0.30486 0.30841 0.32322 0.37037 0.37821 0.39214 0.41738 0.49696 0.54600 0.57159 0.58993 0.60087 0.62108 0.67871 0.69390 0.70006 0.71560 0.72132 0.73251 0.78113 0.85865 0.89968 0.92985 0.94209 0.96296 1.06037 1.08640 1.17727 1.27800 1.31278 5.86503 5.87678 5.88434 5.88762 5.88909 5.89311 5.89507 5.90007 5.90790 8.58166 8.65492 8.70331 22.33096 22.50677 22.55985 22.68436 217.45792 217.53727 217.58795 0.39718 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11682 -0.00217 -0.00003 -0.00138 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.01799 -0.00301 -0.02512 -0.00843 -0.01029 -0.01131 0.00172 -0.00095 -0.00625 -0.00818 0.00269 -0.00220 0.00159 0.00010 0.00010 -0.00040 -0.00090 0.00028 0.00042 -0.00004 -0.00029 0.00388 -0.00705 0.00195 -0.00626 -0.00366 -0.00142 0.00047 -0.00204 -0.00190 -0.00021 -0.00120 -0.00093 -0.00340 -0.00064 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0.00614 0.00845 0.00199 -0.00673 -0.00568 -0.00122 -0.00354 0.02954 0.02244 0.00880 -0.01444 -0.05163 0.02299 0.00731 0.01965 -0.00359 -0.00085 -0.00933 0.00136 0.00001 0.01014 0.00422 -0.00296 -0.00423 0.00366 0.00886 -0.00699 0.29439 -0.16021 -0.30907 -0.00204 -0.00064 -0.00018 0.00089 1.17632 -0.64592 -1.25551 0.01160 0.00000 0.00000 -0.00009 -0.00005 -0.00013 0.00003 0.53683 0.00987 0.00011 0.00669 -0.00006 -0.00001 -0.00022 0.00007 0.00001 0.00001 -0.00002 0.00000 -0.11925 0.02025 0.16896 0.05693 0.07014 0.07784 -0.01187 0.00669 0.04416 0.05727 -0.01886 0.01582 -0.01160 -0.00024 -0.00046 0.00260 0.00643 -0.00226 -0.00292 0.00038 0.00207 -0.02785 0.05400 -0.01385 0.04807 0.02562 0.01124 -0.00343 0.01207 0.01241 0.00296 0.00651 0.00545 0.02554 0.00340 0.00809 0.01857 -0.00395 -0.00403 0.01862 0.00838 -0.06267 -0.00060 0.04961 -0.03732 0.00367 0.04178 0.07134 -0.01051 -0.01346 -0.00396 0.01110 0.00997 0.00131 0.00509 -0.04913 -0.03740 -0.01780 0.02775 0.09013 -0.04477 -0.01207 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22402 0.97410 1.01186 1.08755 0.91036 1.79435 1.79170 1.80216 0.22793 0.22805 0.22729 0.81763 0.78499 0.91719 0.76672 0.67964 0.92940 0.74384 1.22402 0.97413 1.01184 1.08816 0.91026 1.80034 1.78638 1.80145 0.22738 0.22852 0.22732 0.89433 0.71684 0.90842 0.89550 0.56362 0.91186 0.74382 1.22406 0.97367 1.01238 1.08310 0.91889 1.79432 1.79225 1.80203 0.22807 0.22805 0.22758 0.81557 0.79190 0.91227 0.78233 0.71371 0.94723 1.17443 0.81413 0.76070 0.40535 0.88838 0.77440 0.93722 -0.07651 0.23111 0.11087 1.17445 0.81415 0.76275 0.43587 0.89979 0.75704 0.93782 -0.03408 0.22129 0.11548 1.17441 0.81394 0.72439 0.92139 0.85664 0.75726 0.98064 0.15432 0.09161 0.30758 1.17427 0.81416 0.73037 0.80939 0.84807 0.86422 0.96219 0.11404 0.14942 0.24052 0.51453 0.20756 0.51746 0.22871 0.51042 0.15320 0.51279 0.21527 0.51074 0.21164 -0.8045 1.6630 -0.3556 1.8813 -72.3700 -64.5049 -58.3653 -4.1300 -2.1019 0.4764 -7.2899 0.5752 6.7147 -4.1300 -2.1019 0.4764 -15.1225 19.0926 -2.6258 -13.4475 16.6374 0.4251 -8.3906 7.2404 0.2630 -0.4269 -2283.3302 -428.9648 -102.0417 -44.0496 -11.4957 -31.4106 -0.7267 -16.5041 2.8105 -418.3382 -376.2876 -93.8390 4.5908 2.5474 -11.7572 0 0 0 0 0 0 0 0 0 0 0 0 154.40179999999998 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.062404 0.000000 6.550368 5.791631 0.000000 2.775561 2.771454 3.827797 0.000000 3.820680 3.843460 2.794382 1.361008 0.000000 1.884856 1.880558 5.045676 1.486922 2.496053 0.000000 5.036695 5.073234 1.911739 2.510653 1.493380 3.888569 0.000000 3.053839 3.027179 4.110157 1.096746 2.146116 2.204698 2.764483 0.000000 4.104862 4.133274 3.093768 2.137416 1.098378 2.729257 2.214306 3.119424 0.000000 2.428627 2.427704 5.171844 2.188156 2.682591 1.096447 4.174938 3.137145 2.451187 0.000000 5.127781 5.176185 2.448103 2.674547 2.176047 4.159168 1.099054 2.466859 3.133292 4.692234 0.000000 5.503758 5.967416 2.419993 3.297886 2.172387 4.570658 1.100142 3.618606 2.560484 4.724452 1.812650 0.000000 2.5320297 0.5117254 0.4365589 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= 101 101 101 101 101 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 9475 LenC2= 1840 LenP2D= 5956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1535.00803198539 -1535.03121902451 -0.023187039121 -1535.07871667160 -0.047497647095 -1535.08708728136 -0.008370609752 -1535.09981534741 -0.012728066054 -1535.10028953415 -0.000474186739 -1535.10034641788 -0.000056883736 -1535.10034731338 -0.000000895492 -1535.10059044295 -0.000243129572 -1535.10059061454 -0.000000171588 -1535.10059058033 0.000000034208 -1535.10059064631 -0.000000065987 -1535.10059065132 -0.000000005006 -1535.10059065161 -0.000000000292 -1535.10059065161 0.000000000002 -1535.10059065162 -0.000000000010 -1535.10059065 16 1.531012842631e+03 -4.570330389423e+03 1.039178378457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 4160749568 MDV= 4145788561 LenX= 4145788561 LenY= 4145777304 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16519621e-01 6.54262704e-01 -1.39899308e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 6 6 6 6 1 1 1 1 1 0.027330700 0.032061366 0.007635029 0.014121271 -0.038174314 0.010477613 -0.032205664 -0.031325799 -0.010214066 0.005720123 -0.001282045 0.003955797 -0.003555631 0.003588927 -0.004388239 -0.035067234 0.005733789 -0.013498026 0.024516894 0.026293454 0.007648199 0.004617343 -0.001162533 0.006601276 -0.002840862 -0.000693206 -0.007903076 -0.001324681 0.000101592 -0.002480877 0.002746449 0.000373825 0.004142084 -0.004058706 0.004484944 -0.001975713 0.038174314 0.015655582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1535.11423727913 -1535.11424800392 -0.000010724784 -1535.11424763223 0.000000371685 -1535.11424819938 -0.000000567145 -1535.11424820994 -0.000000010561 -1535.11424821785 -0.000000007916 -1535.11424821802 -0.000000000166 -1535.11424821802 -0.000000000003 -1535.11424821803 -0.000000000010 -1535.11424822 9 1.530427019388e+03 -4.540768820965e+03 1.024818501765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 4160749568 MDV= 4145788561 LenX= 4145788561 LenY= 4145777304 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -100.713303 -100.713302 -100.696995 -10.033664 -9.978603 -9.953420 -9.952914 -9.191936 -9.191911 -9.175413 -7.018073 -7.018038 -7.004056 -7.004018 -7.003651 -7.003610 -7.001470 -6.987583 -6.987212 -0.831296 -0.788779 -0.751609 -0.736401 -0.659062 -0.586348 -0.546071 -0.467858 -0.449175 -0.413117 -0.405773 -0.393831 -0.375176 -0.362296 -0.291805 -0.290769 -0.275079 -0.274202 -0.267298 -0.261505 -0.255172 -0.102126 -0.070542 -0.027847 0.002617 0.067361 0.091480 0.103020 0.121184 0.143266 0.165350 0.232812 0.234728 0.249176 0.250831 0.282697 0.294570 0.315198 0.330107 0.362509 0.373410 0.387057 0.416829 0.484954 0.522014 0.555231 0.584782 0.601399 0.618078 0.679057 0.690737 0.699017 0.712243 0.719075 0.733265 0.771458 0.851573 0.891950 0.924359 0.926217 0.948296 1.049529 1.076942 1.155653 1.252966 1.297735 5.860305 5.875634 5.880444 5.887500 5.890983 5.894552 5.898664 5.907746 5.913543 8.567228 8.627335 8.665365 22.314375 22.484627 22.545744 22.662806 217.436770 217.499523 217.537157 137.017030 137.017062 137.017182 15.959550 15.957888 15.955597 15.956599 21.398302 21.398327 21.398590 20.479150 20.479204 20.497555 20.497624 20.498044 20.498098 20.479744 20.497715 20.498177 2.133459 2.142758 3.176856 2.371689 2.288071 2.055232 1.196529 1.115443 1.481807 1.720213 1.460538 1.705779 1.890844 1.213323 2.174772 2.188016 2.267657 2.314300 2.389991 2.333238 2.091558 2.096217 2.771862 2.401723 1.824280 1.078191 1.167375 1.171008 1.326898 1.419654 1.495581 1.331078 1.393867 1.223508 1.322841 1.477196 1.241661 1.491714 1.684749 2.065728 1.629454 1.852267 1.751943 3.035122 3.200448 2.256168 3.175456 3.282334 3.171895 2.969150 3.282285 3.195045 3.254696 3.159923 3.249655 3.123842 3.052386 3.193269 3.189959 3.646761 3.374121 2.809887 2.739121 2.587367 2.767490 2.823633 16.523728 16.517770 16.552537 16.522894 16.522554 16.521748 16.521128 16.568795 16.571644 34.740746 34.753797 34.756496 57.403427 57.401695 57.384613 57.391617 561.629295 561.686867 561.741763 1.530427019388D+03 PT299.200S Fri May 5 20:31:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl C C C C H H H H H 0.081207 0.085787 0.008790 -0.020092 -0.084541 -0.782182 -0.706648 0.277916 0.253823 0.336375 0.271943 0.277619 0.00000 -9.95342 -9.95291 -9.19194 -9.19191 -9.17541 -7.01807 -7.01804 -7.00406 -7.00402 -7.00365 -7.00361 -7.00147 -6.98758 -6.98721 -0.83130 -0.78878 -0.75161 -0.73640 -0.65906 -0.58635 -0.54607 -0.46786 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-0.37632 -0.00345 -0.03789 -0.01395 -0.08821 0.05685 0.14854 0.07721 -0.06284 -0.08181 -0.04869 -0.01079 -0.02340 -0.08075 0.07168 -0.13688 0.01154 -0.00896 -0.00021 -0.00585 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22399 0.97442 1.01203 1.08905 0.91976 1.79354 1.79122 1.80205 0.22840 0.22854 0.22763 0.80204 0.77320 0.91181 0.79113 0.72078 0.94947 0.74386 1.22399 0.97445 1.01197 1.08991 0.91911 1.79987 1.78538 1.80154 0.22774 0.22907 0.22763 0.88434 0.69804 0.90574 0.91115 0.60413 0.93652 0.74384 1.22402 0.97408 1.01255 1.08359 0.92864 1.79358 1.79134 1.80209 0.22866 0.22869 0.22798 0.79959 0.77306 0.90839 0.81566 0.74632 0.97459 1.17446 0.81416 0.76399 0.42031 0.88311 0.76455 0.93898 -0.07868 0.22317 0.10307 1.17448 0.81417 0.76483 0.45318 0.89049 0.74884 0.93709 -0.03499 0.21707 0.10075 1.17464 0.81391 0.72955 0.92001 0.82024 0.70728 0.96235 0.14087 0.11788 0.27492 1.17444 0.81413 0.73382 0.81798 0.82749 0.81393 0.95695 0.12296 0.16056 0.23304 0.50935 0.21162 0.51174 0.23777 0.50786 0.16593 0.50969 0.22115 0.50707 0.21381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl C C C C H H H H H 0.017066 0.025545 -0.056661 -0.007113 -0.065905 -0.661644 -0.655296 0.279030 0.250486 0.326210 0.269163 0.279118 0.00000 -3.57697435e-01 7.62051552e-01 -1.73848141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9092 1.9369 -0.4419 2.1849 -74.4706 -64.8305 -58.2071 -4.8463 -1.9888 0.4120 -8.6345 1.0056 7.6290 -4.8463 -1.9888 0.4120 -15.5579 22.4276 -4.6424 -14.8056 19.8101 -0.9551 -8.8844 8.6030 -0.4169 -0.4006 -2401.0445 -473.1293 -101.1332 -57.8311 -8.7275 -40.3937 -0.8096 -15.6399 2.9449 -440.1571 -393.1064 -101.5887 4.3956 3.2484 -15.1284 0 -1535.1142482 4.05E-9 4.294E-5 -6.4195715,0.7476186,5.6719529,-3.6031125,-1.4786589,0.3063393 C01 [X(C4H5Cl3)] -0.3576974 0.7620516 -0.1738481 @ 0.000010476 0.000031374 -0.000007831 -0.000000377 -0.000015269 0.000016718 -0.000036369 -0.000003861 0.000028617 -0.000122304 0.000064790 0.000050566 0.000090383 0.000062678 -0.000024050 0.000065053 -0.000088625 -0.000040436 -0.000032395 -0.000075886 -0.000001621 0.000035067 -0.000004763 0.000017025 -0.000021344 -0.000021910 -0.000021217 -0.000027413 -0.000002306 -0.000019271 0.000028173 0.000035297 0.000023996 0.000011051 0.000018480 -0.000022497 154.40179999999998 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000038910 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.40179999999998 0 1 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22844.inp" -scrdir="/scratch/" chk=000038910-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 000038910 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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| 0.000110 0.000042 0.013654 0.005301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.929609e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 450.4090047370 104 224 104 40 40 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 0 154.40179999999998 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.062405 0.000000 6.550368 5.791632 0.000000 2.775561 2.771454 3.827797 0.000000 3.820680 3.843461 2.794383 1.361008 0.000000 1.884857 1.880559 5.045676 1.486922 2.496052 0.000000 5.036695 5.073234 1.911739 2.510653 1.493380 3.888568 0.000000 3.053840 3.027179 4.110157 1.096746 2.146117 2.204698 2.764483 0.000000 4.104862 4.133274 3.093768 2.137416 1.098377 2.729256 2.214305 3.119423 0.000000 2.428627 2.427704 5.171845 2.188157 2.682591 1.096447 4.174938 3.137145 2.451188 0.000000 5.127781 5.176186 2.448104 2.674547 2.176048 4.159168 1.099054 2.466859 3.133291 4.692234 0.000000 5.503757 5.967416 2.419993 3.297886 2.172387 4.570658 1.100142 3.618606 2.560483 4.724452 1.812649 0.000000 C4H5Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 154.40179999999998 AuxInfo=1/0/N:5,4,7,6,3,1,2/E:(6,7)/CRV:1.3,2.3/rA:12ClClClC3C3CCHHHHH/rB:;;;s4;s1s2s4;s3s5;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;; 2.5320284 0.5117254 0.4365588 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 9475 LenC2= 1840 LenP2D= 5956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1535.02976581632 -1535.04189775995 -0.012131943636 -1535.08437702834 -0.042479268388 -1535.10056354488 -0.016186516541 -1535.11335789748 -0.012794352595 -1535.11403669474 -0.000678797261 -1535.11416193413 -0.000125239392 -1535.11416511798 -0.000003183852 -1535.11424787283 -0.000082754850 -1535.11424796370 -0.000000090867 -1535.11424796178 0.000000001921 -1535.11424807180 -0.000000110024 -1535.11424808288 -0.000000011080 -1535.11424808375 -0.000000000866 -1535.11424808377 -0.000000000019 -1535.11424808376 0.000000000003 -1535.11424808 16 1.530426943029e+03 -4.540768489854e+03 1.024818294004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15845897. 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= 5460 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= 6.56D-15 2.56D-09 XBig12= 2.22D+02 1.12D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.56D-15 2.56D-09 XBig12= 3.61D+01 1.43D+00. 36 vectors produced by pass 2 Test12= 6.56D-15 2.56D-09 XBig12= 1.16D-01 4.90D-02. 36 vectors produced by pass 3 Test12= 6.56D-15 2.56D-09 XBig12= 2.98D-04 2.31D-03. 27 vectors produced by pass 4 Test12= 6.56D-15 2.56D-09 XBig12= 8.51D-08 4.66D-05. 4 vectors produced by pass 5 Test12= 6.56D-15 2.56D-09 XBig12= 9.30D-12 3.84D-07. 1 vectors produced by pass 6 Test12= 6.56D-15 2.56D-09 XBig12= 8.57D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.439 -3.690 70.258 -7.472 0.120 45.494 192.166 -11.583 129.480 -28.176 -1.754 74.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT170.300S Fri May 5 20:32:23 2017 -100.71331 -100.71330 -100.69700 -10.03367 -9.97861 -9.95342 -9.95292 -9.19194 -9.19191 -9.17542 -7.01807 -7.01804 -7.00406 -7.00402 -7.00366 -7.00361 -7.00147 -6.98759 -6.98722 -0.83130 -0.78878 -0.75161 -0.73640 -0.65906 -0.58635 -0.54607 -0.46786 -0.44918 -0.41312 -0.40577 -0.39383 -0.37518 -0.36230 -0.29181 -0.29077 -0.27508 -0.27421 -0.26730 -0.26151 -0.25517 -0.10213 -0.07054 -0.02785 0.00261 0.06736 0.09148 0.10301 0.12118 0.14326 0.16534 0.23278 0.23472 0.24916 0.25081 0.28269 0.29458 0.31519 0.33011 0.36250 0.37342 0.38706 0.41683 0.48495 0.52201 0.55523 0.58478 0.60140 0.61807 0.67907 0.69073 0.69901 0.71223 0.71908 0.73328 0.77145 0.85157 0.89195 0.92435 0.92620 0.94829 1.04952 1.07693 1.15564 1.25296 1.29773 5.86032 5.87562 5.88045 5.88749 5.89097 5.89456 5.89866 5.90775 5.91354 8.56723 8.62733 8.66536 22.31437 22.48462 22.54574 22.66280 217.43677 217.49952 217.53715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl C C C C H H H H H 0.017078 0.025556 -0.056661 -0.007069 -0.065891 -0.661680 -0.655331 0.279004 0.250473 0.326216 0.269171 0.279134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl C C C C 0.017078 0.025556 -0.056661 0.271936 0.184582 -0.335464 -0.107026 0.00000 -3.20755247e-01 -7.80743562e-01 1.62274510e-01 1.12439234e+02 -3.68957206e+00 7.02584584e+01 -7.47235008e+00 1.20068115e-01 4.54935618e+01 -0.7262 -0.0033 -0.0023 0.0025 7.1509 9.6359 39.3088 75.5012 112.2887 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 39.2171 75.4839 112.2756 180.1076 215.9238 279.3381 344.3815 408.3494 438.4973 603.1047 648.5766 692.8313 858.4014 912.0609 984.7076 1080.6404 1117.8572 1158.2478 1190.3484 1206.7930 1247.9287 1292.2698 1322.5587 1453.7048 1663.2872 3061.4431 3119.5394 3135.4566 3145.7560 3150.1769 8.5504 7.9714 6.6650 3.0822 7.3422 3.8019 5.6156 7.1398 3.1806 5.7373 7.0244 5.5493 1.6164 1.7912 1.1138 1.6551 2.6950 1.7231 1.0683 1.2499 1.1454 1.2617 1.2934 1.1189 6.1977 1.0571 1.0940 1.0917 1.0954 1.1033 0.0077 0.0268 0.0495 0.0589 0.2017 0.1748 0.3924 0.7015 0.3603 1.2295 1.7409 1.5694 0.7018 0.8779 0.6363 1.1388 1.9842 1.3620 0.8918 1.0725 1.0510 1.2414 1.3330 1.3931 10.1021 5.8372 6.2727 6.3232 6.3867 6.4509 2.8195 3.9321 0.1611 4.5155 2.0190 3.6697 5.1159 42.3994 1.9059 37.5634 168.8435 25.7384 5.4071 3.8078 64.9442 2.6515 65.0043 8.9625 8.3502 10.4754 10.1832 0.3088 38.6092 10.3490 3.9058 14.5760 3.0997 1.6494 1.1608 14.2055 17 17 17 6 6 6 6 1 1 1 1 1 -0.10 -0.06 0.12 0.23 0.02 -0.06 -0.15 -0.18 0.15 0.02 0.21 -0.11 0.00 0.12 -0.17 0.00 0.11 -0.03 0.04 0.12 -0.23 0.06 0.31 -0.11 -0.02 0.00 -0.17 -0.08 0.16 -0.04 0.02 0.41 -0.24 0.18 -0.04 -0.46 0.12 0.04 0.16 -0.18 -0.03 -0.06 0.10 0.10 0.18 0.02 -0.14 -0.17 -0.01 -0.15 -0.24 -0.06 -0.08 -0.05 -0.05 0.07 -0.27 0.09 -0.06 -0.17 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