Gaussian 09 GINC-KIMIK2072 CBGUSER 000139476 EM64L-G09RevD.01 11-Jul-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 177.353561 0 1 AuxInfo=1/0/N:6,7,2,3,1,5,4/E:(1,2)(3,4)/CRV:6.1,7.4/rA:11ClClClP4O1CCHHHH/rB:;;s1;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8488.inp" -scrdir="/scratch/" chk=000139476.chk nprocshared=4 mem=3GB #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 000139476 1 2 3 4 5 6 7 8 9 10 11 35 35 35 31 16 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 6 6 7 7 4 6 7 5 6 7 8 9 10 11 2.0077 1.7693 1.7694 1.5014 1.7771 1.7778 1.0924 1.0933 1.093 1.0933 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 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 110.8158 105.4749 103.8228 114.6808 114.0027 107.1522 109.4504 107.0789 108.488 111.5458 111.7835 108.3365 109.1079 108.3247 107.7256 111.3775 111.4642 108.7233 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 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 11 -71.082 170.6046 49.1359 51.1284 -67.1851 171.3462 178.7428 60.4293 -61.0393 -172.5178 67.949 -53.6731 66.8074 -52.7258 -174.3479 -61.2024 179.2644 57.6423 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 56 100 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 11 11 11 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= 2211 NPrTT= 9746 LenC2= 1988 LenP2D= 6115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00171 0.04413 0.06236 0.06445 0.06548 0.06784 0.08299 0.11565 0.13566 0.14927 0.15926 0.15980 0.16493 0.18459 0.22199 0.22280 0.23724 0.24926 0.28020 0.28702 0.29175 0.34365 0.34433 0.34506 0.34670 0.65071 RFO step: Lambda=-1.13932038D-08. 1 2 0.00043050 0.00000011 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 D17 D18 4.34117 3.49674 3.53453 3.00747 3.57708 3.57416 2.07819 2.07616 2.07704 2.07404 2.02432 1.77257 1.68313 2.03998 2.02960 1.86573 1.94365 1.88420 1.89089 1.89306 1.90152 1.95112 1.92762 1.88793 1.88730 1.89047 1.91958 1.95097 -1.18602 3.02616 0.89862 1.03465 -1.03636 3.11929 -2.93956 1.27262 -0.85492 -2.79659 1.42201 -0.71484 1.33643 -0.72816 -2.86501 -0.97822 -3.04281 1.10352 0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00004 0.00005 0.00009 -0.00023 -0.00022 0.00003 0.00000 0.00002 0.00001 -0.00014 0.00019 -0.00003 0.00002 0.00003 -0.00006 0.00016 -0.00001 -0.00003 -0.00005 0.00004 -0.00012 0.00006 0.00001 -0.00001 0.00003 0.00002 -0.00011 0.00036 0.00032 0.00046 0.00035 0.00030 0.00044 0.00035 0.00030 0.00044 -0.00050 -0.00056 -0.00046 -0.00032 -0.00038 -0.00028 -0.00032 -0.00037 -0.00028 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00001 -0.00002 0.00006 0.00005 0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00008 -0.00006 -0.00007 -0.00001 -0.00020 -0.00021 -0.00015 -0.00008 -0.00009 -0.00003 -0.00035 -0.00032 -0.00043 -0.00028 -0.00024 -0.00036 -0.00035 -0.00032 -0.00043 0.00010 -0.00007 0.00005 0.00012 -0.00023 -0.00016 0.00002 0.00001 -0.00001 0.00001 -0.00023 0.00018 -0.00002 0.00000 0.00009 -0.00001 0.00016 0.00001 0.00001 -0.00009 0.00006 -0.00016 0.00004 -0.00003 -0.00006 0.00005 0.00002 -0.00002 0.00030 0.00025 0.00045 0.00014 0.00009 0.00030 0.00026 0.00021 0.00042 -0.00085 -0.00088 -0.00089 -0.00060 -0.00062 -0.00064 -0.00067 -0.00069 -0.00071 4.34127 3.49667 3.53459 3.00758 3.57685 3.57400 2.07821 2.07617 2.07703 2.07405 2.02409 1.77275 1.68311 2.03998 2.02969 1.86572 1.94381 1.88421 1.89090 1.89297 1.90158 1.95096 1.92766 1.88791 1.88723 1.89051 1.91960 1.95095 -1.18572 3.02641 0.89908 1.03480 -1.03627 3.11959 -2.93930 1.27283 -0.85450 -2.79744 1.42113 -0.71573 1.33583 -0.72879 -2.86565 -0.97889 -3.04351 1.10282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.001230 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399644e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 6 6 7 7 4 6 7 5 6 7 8 9 10 11 2.2972 1.8504 1.8704 1.5915 1.8929 1.8914 1.0997 1.0987 1.0991 1.0975 -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 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 115.985 101.5606 96.4365 116.8822 116.2875 106.8983 111.363 107.9565 108.3402 108.4641 108.9489 111.7907 110.4442 108.1706 108.1341 108.3158 109.984 111.7823 -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 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 -67.9538 173.3862 51.4872 59.2812 -59.3788 178.7222 -168.4242 72.9158 -48.9833 -160.2327 81.475 -40.9574 76.5717 -41.7205 -164.153 -56.0481 -174.3404 -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 0 177.353561 AuxInfo=1/0/N:6,7,2,3,1,5,4/E:(1,2)(3,4)/CRV:6.1,7.4/rA:11ClClClP4O1CCHHHH/rB:;;s1;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.585395 0.000000 4.594116 4.957653 0.000000 2.007693 2.895222 2.889729 0.000000 2.903010 3.278217 3.417250 1.501410 0.000000 3.015402 1.769302 3.353180 1.777058 2.764121 0.000000 2.982750 4.437401 1.769379 1.777768 2.754308 2.860377 0.000000 4.002604 2.336455 2.952450 2.403557 3.112484 1.092394 3.085131 0.000000 3.097450 2.356397 3.738432 2.407342 3.677639 1.093318 3.094254 1.772044 0.000000 3.224969 5.265917 2.354049 2.402460 2.998878 3.829760 1.093040 4.101243 4.103873 0.000000 3.090003 4.719943 2.346024 2.403764 3.670141 3.060948 1.093268 3.370090 2.893950 1.776837 0.000000 1.5770744 0.8773777 0.6640914 -9.98908 -9.98392 -9.21794 -9.21375 -9.20495 -7.04420 -7.03768 -7.03163 -7.02960 -7.02881 -7.02590 -7.02570 -7.01632 -7.01574 -6.47337 -4.69085 -4.68767 -4.68624 -0.95089 -0.85055 -0.83742 -0.81694 -0.69914 -0.65902 -0.54826 -0.48331 -0.47367 -0.46499 -0.44538 -0.41462 -0.40795 -0.35684 -0.32358 -0.31844 -0.29864 -0.29545 -0.28478 -0.28151 -0.25869 -0.24982 -0.06960 -0.04411 -0.02101 0.02051 0.05287 0.06549 0.09091 0.11211 0.13260 0.15382 0.20369 0.22667 0.23561 0.24411 0.26046 0.31598 0.40280 0.44628 0.46252 0.51528 0.56218 0.58661 0.60248 0.61183 0.64522 0.66904 0.67336 0.68561 0.70766 0.74030 0.75131 0.78737 0.79558 0.82891 0.85748 0.88888 0.90532 1.05321 1.07283 1.11150 1.11776 1.48953 4.59661 4.70176 4.73116 5.83445 5.84445 5.85200 5.86148 5.86891 5.87550 5.87634 5.88940 5.90197 6.24823 8.57563 8.63059 8.70662 22.48489 22.51641 41.50119 166.61873 217.44074 217.50793 217.59289 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 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|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 -100.73752 -100.73066 -100.72479 -76.48813 -18.74454 -9.98908 -9.98392 -9.21794 -9.21375 -9.20495 -7.04420 -7.03768 -7.03163 -7.02960 -7.02881 -7.02590 -7.02570 -7.01632 -7.01574 -6.47337 -4.69085 -4.68767 -4.68624 -0.95089 -0.85055 -0.83742 -0.81694 -0.69914 -0.65902 -0.54826 -0.48331 -0.47367 -0.46499 -0.44538 -0.41462 -0.40795 -0.35684 -0.32358 -0.31844 -0.29864 -0.29545 -0.28478 -0.28151 -0.25869 -0.24982 -0.06960 -0.04411 -0.02101 0.02051 0.05287 0.06549 0.09091 0.11211 0.13260 0.15382 0.20369 0.22667 0.23561 0.24411 0.26046 0.31598 0.40280 0.44628 0.46252 0.51528 0.56218 0.58661 0.60248 0.61183 0.64522 0.66904 0.67336 0.68561 0.70766 0.74030 0.75131 0.78737 0.79558 0.82891 0.85748 0.88888 0.90532 1.05321 1.07283 1.11150 1.11776 1.48953 4.59661 4.70176 4.73116 5.83445 5.84445 5.85200 5.86148 5.86891 5.87550 5.87634 5.88940 5.90197 6.24823 8.57563 8.63059 8.70662 22.48489 22.51641 41.50119 166.61873 217.44074 217.50793 217.59289 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.11682 0.00006 0.00000 0.00157 0.00000 0.00000 0.00000 0.00008 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00664 0.00782 0.00972 0.02817 0.01267 -0.00087 -0.01049 -0.00582 0.00667 -0.00052 -0.00478 -0.00481 -0.00261 0.00203 -0.00024 -0.00021 0.00058 -0.00010 0.00056 -0.00014 0.00135 -0.00013 -0.00767 0.00105 -0.00473 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1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74385 1.22399 0.97426 1.01197 1.08073 0.93966 1.79822 1.79097 1.79991 0.22732 0.22769 0.22709 0.86919 0.77925 0.89147 0.88615 0.73759 0.91656 0.74384 1.22402 0.97417 1.01160 1.09140 0.91738 1.78334 1.80331 1.80127 0.22878 0.22728 0.22725 0.67880 0.93061 0.90715 0.52304 0.95609 0.89224 0.74384 1.22403 0.97403 1.01184 1.08914 0.91754 1.79769 1.78753 1.80291 0.22780 0.22828 0.22721 0.85769 0.73359 0.92699 0.85938 0.60208 0.93274 0.74224 1.22731 0.95313 1.02718 1.02294 0.34418 1.83297 1.83098 1.83527 0.16386 0.16360 0.16345 0.61479 0.59997 0.62420 0.36409 0.36956 0.17139 1.13259 0.85913 0.95789 1.01450 1.20201 1.17614 0.99442 0.46492 0.45279 0.30127 1.17410 0.81419 0.71078 0.87155 0.81011 0.97312 0.96731 0.09097 0.20648 0.22146 1.17413 0.81415 0.71319 0.87163 0.90599 0.84949 0.98838 0.13203 0.14649 0.25490 0.50089 0.16202 0.50373 0.19478 0.50071 0.14922 0.50403 0.19560 2.0490 0.5747 4.5312 5.0060 -72.0303 -69.5373 -73.9942 -3.5786 0.5280 -0.0130 -0.1764 2.3166 -2.1403 -3.5786 0.5280 -0.0130 12.8364 10.3368 0.4035 11.1179 -8.1701 -7.7151 5.2826 4.1863 -7.2237 -1.5830 -1199.8881 -635.9044 -252.4173 -34.1946 13.4698 -18.9134 20.0612 7.2686 14.6305 -301.4663 -238.4681 -149.3764 1.1213 0.5872 -10.1225 0 0 0 0 0 0 0 0 0 0 0 177.353561 AuxInfo=1/0/N:6,7,2,3,5,4;1/E:(1,2)(3,4);/CRV:5.1;/rA:11Cl0ClClPO1CCHHHH/rB:;;;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.779979 0.000000 4.864661 5.318092 0.000000 2.297248 3.091751 3.089814 0.000000 3.318711 3.645132 3.808597 1.591482 0.000000 3.256280 1.850396 3.519194 1.892910 2.973248 0.000000 3.135083 4.697759 1.870394 1.891361 2.962471 3.040015 0.000000 4.256311 2.426539 3.195283 2.472064 3.218856 1.099731 3.323177 0.000000 3.252226 2.431127 3.656864 2.478060 3.854952 1.098656 3.118234 1.820297 0.000000 3.437307 5.510683 2.447168 2.468174 3.091145 3.987192 1.099121 4.270685 4.157185 0.000000 3.014807 4.899050 2.445568 2.490119 3.841887 3.254977 1.097534 3.700895 2.952874 1.818773 0.000000 1.3579818 0.7508883 0.5885021 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= 106 106 106 106 106 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 9746 LenC2= 1963 LenP2D= 5953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 106 106 106 106 106 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1874.37428339058 -1873.81619058647 0.558092804110 -1874.59505438637 -0.778863799903 -1874.64145548345 -0.046401097078 -1874.67171251281 -0.030257029355 -1874.67371320307 -0.002000690266 -1874.67382378541 -0.000110582342 -1874.67384746010 -0.000023674683 -1874.67386731151 -0.000019851416 -1874.67387368958 -0.000006378070 -1874.67387482744 -0.000001137855 -1874.67397306711 -0.000098239676 -1874.67397318994 -0.000000122824 -1874.67397307156 0.000000118382 -1874.67397320978 -0.000000138227 -1874.67397321407 -0.000000004286 -1874.67397321414 -0.000000000072 -1874.67397321415 -0.000000000010 -1874.67397321417 -0.000000000018 -1874.67397321 19 1.870393920610e+03 -5.753100031927e+03 1.356433013181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06134765e-01 2.26106346e-01 1.78271496e+00 1 2 3 4 5 6 7 8 9 10 11 17 17 17 15 8 6 6 1 1 1 1 -0.037353980 -0.071536260 0.039734190 -0.039967545 0.006180217 -0.011308160 0.025591801 0.037108909 -0.008910563 0.023043832 0.029209527 0.015780938 -0.003489413 0.004737368 -0.100315206 0.004499000 0.028627270 0.031712589 0.021759981 -0.026139531 0.028133829 0.006694454 0.001576665 -0.002136382 0.001282037 -0.001326186 0.005142727 -0.001761620 -0.005384301 -0.002791669 -0.000298546 -0.003053680 0.004957706 0.100315206 0.028944455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1874.72129251555 -1874.72133672626 -0.000044210705 -1874.72133675659 -0.000000030333 -1874.72133700923 -0.000000252639 -1874.72141270458 -0.000075695354 -1874.72141182272 0.000000881866 -1874.72141283065 -0.000001007937 -1874.72141286441 -0.000000033758 -1874.72141291085 -0.000000046437 -1874.72141291097 -0.000000000126 -1874.72141291098 -0.000000000004 -1874.72141291099 -0.000000000007 -1874.72141291 12 1.869127042695e+03 -5.664225911489e+03 1.312918798014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 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 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 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 -100.741308 -100.729944 -100.710502 -76.501156 -18.784386 -10.008997 -10.005793 -9.219576 -9.208208 -9.188631 -7.046113 -7.035288 -7.031615 -7.030807 -7.019842 -7.019213 -7.013292 -7.001514 -7.001390 -6.475581 -4.692931 -4.691090 -4.690030 -0.924599 -0.824397 -0.813850 -0.759785 -0.694479 -0.661068 -0.550706 -0.471327 -0.461322 -0.448912 -0.432624 -0.405311 -0.389588 -0.369551 -0.309957 -0.301541 -0.294695 -0.289863 -0.286219 -0.283660 -0.274156 -0.260861 -0.133222 -0.079672 -0.072995 -0.028192 0.017451 0.027357 0.071489 0.097418 0.118580 0.146768 0.202704 0.219746 0.230087 0.241049 0.257519 0.309038 0.371508 0.431489 0.439672 0.500334 0.558578 0.575480 0.615963 0.625764 0.638822 0.661146 0.677712 0.689788 0.699953 0.721750 0.732097 0.761540 0.794867 0.816546 0.840840 0.866582 0.880689 1.031276 1.041714 1.081079 1.090878 1.392817 4.606354 4.654747 4.692313 5.846626 5.847807 5.852190 5.857771 5.861675 5.873991 5.882356 5.897661 5.902374 6.209509 8.539130 8.588788 8.650669 22.453413 22.478235 41.417955 166.577797 217.395694 217.455079 217.523619 137.017168 137.017144 137.017201 106.131948 29.119263 15.955406 15.955633 21.398783 21.398806 21.398855 20.479350 20.478633 20.498043 20.499214 20.498635 20.499494 20.481277 20.497496 20.497681 15.601764 14.667637 14.666973 14.671778 2.713139 2.457704 2.556457 2.978242 2.514538 2.053783 2.120092 1.120013 1.163496 1.483380 1.817008 1.981243 2.073120 2.401185 2.324924 2.330107 2.350364 2.290007 2.389192 2.398831 2.377555 2.220958 2.961465 2.547096 2.534793 2.330195 2.121658 2.005820 1.304253 1.250142 1.246940 1.670071 1.465724 1.365525 1.467272 1.325113 1.448855 1.682916 3.007442 2.543462 2.506236 3.034575 3.251508 3.219354 3.160471 3.077013 3.114619 3.190638 3.097334 2.947565 2.990011 3.158969 2.868357 2.866613 3.458127 3.059642 3.404504 3.086627 3.163647 2.747918 2.925732 2.736786 2.702005 5.011651 11.460823 11.486051 11.537250 16.525350 16.526495 16.532274 16.600880 16.544584 16.539087 16.556110 16.522516 16.560802 25.346723 34.706136 34.738050 34.759879 57.396533 57.392952 105.853745 431.415669 561.595388 561.668822 561.747479 1.869127042695D+03 PT435.100S 2017-07-11T16:05:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl P O C C H H H H -0.125892 0.078425 0.055692 0.948881 -0.555660 -0.840074 -0.850391 0.337085 0.301488 0.350071 0.300376 0.00000 -10.00900 -10.00579 -9.21958 -9.20821 -9.18863 -7.04611 -7.03529 -7.03161 -7.03081 -7.01984 -7.01921 -7.01329 -7.00151 -7.00139 -6.47558 -4.69293 -4.69109 -4.69003 -0.92460 -0.82440 -0.81385 -0.75978 -0.69448 -0.66107 -0.55071 -0.47133 -0.46132 -0.44891 -0.43262 -0.40531 -0.38959 -0.36955 -0.30996 -0.30154 -0.29469 -0.28986 -0.28622 -0.28366 -0.27416 -0.26086 -0.13322 -0.07967 -0.07300 -0.02819 0.01745 0.02736 0.07149 0.09742 0.11858 0.14677 0.20270 0.21975 0.23009 0.24105 0.25752 0.30904 0.37151 0.43149 0.43967 0.50033 0.55858 0.57548 0.61596 0.62576 0.63882 0.66115 0.67771 0.68979 0.69995 0.72175 0.73210 0.76154 0.79487 0.81655 0.84084 0.86658 0.88069 1.03128 1.04171 1.08108 1.09088 1.39282 4.60635 4.65475 4.69231 5.84663 5.84781 5.85219 5.85777 5.86167 5.87399 5.88236 5.89766 5.90237 6.20951 8.53913 8.58879 8.65067 22.45341 22.47823 41.41795 166.57780 217.39569 217.45508 217.52362 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 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|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 -100.74131 -100.72994 -100.71050 -76.50116 -18.78439 -10.00900 -10.00579 -9.21958 -9.20821 -9.18863 -7.04611 -7.03529 -7.03161 -7.03081 -7.01984 -7.01921 -7.01329 -7.00151 -7.00139 -6.47558 -4.69293 -4.69109 -4.69003 -0.92460 -0.82440 -0.81385 -0.75978 -0.69448 -0.66107 -0.55071 -0.47133 -0.46132 -0.44891 -0.43262 -0.40531 -0.38959 -0.36955 -0.30996 -0.30154 -0.29469 -0.28986 -0.28622 -0.28366 -0.27416 -0.26086 -0.13322 -0.07967 -0.07300 -0.02819 0.01745 0.02736 0.07149 0.09742 0.11858 0.14677 0.20270 0.21975 0.23009 0.24105 0.25752 0.30904 0.37151 0.43149 0.43967 0.50033 0.55858 0.57548 0.61596 0.62576 0.63882 0.66115 0.67771 0.68979 0.69995 0.72175 0.73210 0.76154 0.79487 0.81655 0.84084 0.86658 0.88069 1.03128 1.04171 1.08108 1.09088 1.39282 4.60635 4.65475 4.69231 5.84663 5.84781 5.85219 5.85777 5.86167 5.87399 5.88236 5.89766 5.90237 6.20951 8.53913 8.58879 8.65067 22.45341 22.47823 41.41795 166.57780 217.39569 217.45508 217.52362 0.00000 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.11685 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00105 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00219 0.00350 0.00207 0.03179 0.01505 -0.00121 -0.00805 -0.00306 -0.00283 -0.00235 0.00402 0.00094 0.00437 0.00402 0.00001 0.00043 -0.00022 -0.00001 -0.00077 -0.00043 0.00029 0.00002 -0.00606 0.00065 -0.00097 0.00163 -0.00046 0.00098 0.00254 0.00063 0.00054 -0.00103 0.00215 0.00303 -0.00031 -0.00538 -0.00034 -0.00123 -0.00869 0.00164 -0.00095 -0.01592 -0.01023 0.00338 0.01297 -0.00313 0.00066 0.00268 0.00249 0.00291 -0.00069 -0.00069 0.00335 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0.21162 -1.12361 0.50869 0.78499 0.82904 -1.44510 1.43926 0.97711 -1.21408 0.10468 -0.11413 -0.23649 0.04174 0.13270 -0.01792 0.10677 0.00677 0.07560 -0.06399 0.02610 0.01122 0.01592 -0.06922 -0.03137 0.01467 0.04032 -0.11830 0.14522 0.02953 -0.01522 -0.00624 0.00348 0.00822 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74387 1.22398 0.97446 1.01279 1.08214 0.93915 1.79845 1.79074 1.79713 0.22856 0.22937 0.22870 0.85721 0.75506 0.83967 0.95195 0.81804 0.93119 0.74386 1.22399 0.97446 1.01181 1.09360 0.92135 1.78032 1.80345 1.80285 0.22929 0.22746 0.22743 0.63612 0.93007 0.92349 0.51110 0.97010 0.94814 0.74386 1.22400 0.97436 1.01208 1.08987 0.92481 1.79665 1.78640 1.80364 0.22834 0.22874 0.22748 0.83916 0.71380 0.93222 0.86928 0.63240 0.97284 0.74233 1.22718 0.95554 1.02641 1.01558 0.48717 1.83019 1.82839 1.83151 0.16541 0.16609 0.16459 0.56813 0.53728 0.57973 0.34035 0.41769 0.16060 1.13279 0.85899 0.97467 1.01907 1.20322 1.15077 0.93202 0.48612 0.46424 0.31656 1.17434 0.81421 0.71523 0.88637 0.74996 0.92935 0.95805 0.09841 0.20689 0.23268 1.17440 0.81415 0.71826 0.88789 0.84244 0.79627 0.98368 0.14517 0.14834 0.26307 0.49910 0.17321 0.50099 0.19577 0.49879 0.16162 0.50033 0.18710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl P O C C H H H H -0.202457 0.041108 0.000068 0.955838 -0.538459 -0.765510 -0.773675 0.327696 0.303241 0.339583 0.312567 0.00000 9.18023105e-01 5.39237886e-01 1.33482209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3334 1.3706 3.3928 4.3398 -73.2466 -71.0966 -74.7850 -4.7589 0.5846 0.3030 -0.2039 1.9461 -1.7423 -4.7589 0.5846 0.3030 14.3099 17.4213 -15.5596 13.5275 -7.9476 -15.0193 6.8084 5.1048 -13.9796 -2.1742 -1356.1301 -710.4706 -317.0114 -43.1716 6.7806 -27.6325 21.1713 4.8720 13.1292 -340.0607 -278.1627 -170.5596 2.4514 1.1777 -13.2216 0 -1874.7214129 4.531E-9 2.401E-5 -0.1515811,1.4469074,-1.2953264,-3.5381084,0.4346416,0.2252571 C01 [X(C2H4Cl3O1P1)] 0.9180231 0.5392379 1.3348221 @ -0.000006500 -0.000013656 0.000004566 0.000013632 0.000003574 0.000008460 0.000010552 0.000008865 -0.000011133 0.000019575 0.000048915 0.000087476 -0.000018791 -0.000021171 -0.000051025 -0.000016641 -0.000038283 -0.000032737 -0.000019466 -0.000021725 -0.000008316 0.000007846 0.000002226 -0.000002315 0.000009589 0.000015875 0.000002049 -0.000002471 0.000002282 -0.000000512 0.000002676 0.000013099 0.000003487 177.353561 AuxInfo=1/0/N:6,7,2,3,5,4;1/E:(1,2)(3,4);/CRV:5.1;/rA:11Cl0ClClPO1CCHHHH/rB:;;;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000139476 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H4Cl3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.353561 0 1 AuxInfo=1/0/N:6,7,2,3,5,4;1/E:(1,2)(3,4);/CRV:5.1;/rA:11Cl0ClClPO1CCHHHH/rB:;;;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9091.inp" -scrdir="/scratch/" chk=000139476-Freq.chk nprocshared=4 mem=3GB #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 000139476 1 2 3 4 5 6 7 8 9 10 11 35 35 35 31 16 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 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 (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| 0.000135 0.000049 0.039703 0.016412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.262590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.4586212279 110 232 110 45 45 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 177.353561 AuxInfo=1/0/N:6,7,2,3,5,4;1/E:(1,2)(3,4);/CRV:5.1;/rA:11Cl0ClClPO1CCHHHH/rB:;;;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.779979 0.000000 4.864661 5.318092 0.000000 2.297248 3.091751 3.089814 0.000000 3.318711 3.645132 3.808597 1.591483 0.000000 3.256280 1.850396 3.519194 1.892910 2.973248 0.000000 3.135083 4.697758 1.870394 1.891361 2.962471 3.040014 0.000000 4.256311 2.426539 3.195283 2.472064 3.218857 1.099730 3.323176 0.000000 3.252226 2.431127 3.656864 2.478060 3.854953 1.098655 3.118234 1.820296 0.000000 3.437308 5.510684 2.447169 2.468175 3.091146 3.987193 1.099122 4.270686 4.157185 0.000000 3.014807 4.899050 2.445568 2.490118 3.841888 3.254977 1.097534 3.700895 2.952874 1.818773 0.000000 C2H4Cl3OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 177.353561 AuxInfo=1/0/N:6,7,2,3,5,4;1/E:(1,2)(3,4);/CRV:5.1;/rA:11Cl0ClClPO1CCHHHH/rB:;;;s4;s2s4;s3s4;s6;s6;s7;s7;/rC:;;;;;;;;;;; 1.3579816 0.7508883 0.5885021 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= 2211 NPrTT= 9746 LenC2= 1963 LenP2D= 5953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 106 106 106 106 106 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1874.42903495191 -1873.69185251395 0.737182437955 -1874.59779327718 -0.905940763229 -1874.67133401029 -0.073540733104 -1874.71921609553 -0.047882085239 -1874.71990003565 -0.000683940124 -1874.72046483844 -0.000564802788 -1874.72075618790 -0.000291349464 -1874.72121071331 -0.000454525407 -1874.72138321882 -0.000172505511 -1874.72140298760 -0.000019768783 -1874.72140576454 -0.000002776940 -1874.72145298438 -0.000047219840 -1874.72145309782 -0.000000113439 -1874.72145278458 0.000000313240 -1874.72145312177 -0.000000337191 -1874.72145312559 -0.000000003821 -1874.72145312567 -0.000000000075 -1874.72145312569 -0.000000000023 -1874.72145312571 -0.000000000017 -1874.72145313 20 1.869127070284e+03 -5.664225934920e+03 1.312918790282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 402653184 MDV= 383958252 LenX= 383958252 LenY= 383945711 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19576182. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 8.13D-15 2.78D-09 XBig12= 1.51D+02 5.32D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.13D-15 2.78D-09 XBig12= 5.73D+01 1.56D+00. 33 vectors produced by pass 2 Test12= 8.13D-15 2.78D-09 XBig12= 4.27D-01 1.83D-01. 33 vectors produced by pass 3 Test12= 8.13D-15 2.78D-09 XBig12= 8.12D-04 3.48D-03. 29 vectors produced by pass 4 Test12= 8.13D-15 2.78D-09 XBig12= 4.72D-07 1.11D-04. 4 vectors produced by pass 5 Test12= 8.13D-15 2.78D-09 XBig12= 4.11D-11 7.61D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 2.78D-09 XBig12= 5.91D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 168 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.893 -9.184 78.517 1.135 -6.479 60.182 162.601 -38.396 153.963 12.739 -37.858 149.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT166.300S 2017-07-11T16:06:11.000+02:00 -100.74129 -100.72995 -100.71050 -76.50116 -18.78439 -10.00900 -10.00579 -9.21956 -9.20821 -9.18863 -7.04610 -7.03529 -7.03160 -7.03079 -7.01985 -7.01922 -7.01329 -7.00152 -7.00139 -6.47558 -4.69293 -4.69109 -4.69003 -0.92460 -0.82439 -0.81385 -0.75979 -0.69448 -0.66107 -0.55071 -0.47133 -0.46132 -0.44891 -0.43262 -0.40531 -0.38959 -0.36955 -0.30996 -0.30154 -0.29470 -0.28987 -0.28622 -0.28366 -0.27416 -0.26086 -0.13323 -0.07967 -0.07300 -0.02820 0.01744 0.02735 0.07149 0.09742 0.11857 0.14677 0.20271 0.21973 0.23008 0.24105 0.25751 0.30904 0.37150 0.43148 0.43966 0.50033 0.55856 0.57547 0.61595 0.62574 0.63883 0.66114 0.67776 0.68978 0.69993 0.72177 0.73211 0.76151 0.79488 0.81652 0.84083 0.86659 0.88070 1.03127 1.04171 1.08108 1.09088 1.39281 4.60636 4.65476 4.69232 5.84659 5.84779 5.85217 5.85777 5.86165 5.87399 5.88236 5.89767 5.90236 6.20952 8.53914 8.58879 8.65067 22.45341 22.47823 41.41795 166.57780 217.39570 217.45508 217.52362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl P O C C H H H H -0.202421 0.041077 0.000048 0.955809 -0.538436 -0.765488 -0.773702 0.327701 0.303241 0.339590 0.312580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl P O C C -0.202421 0.041077 0.000048 0.955809 -0.538436 -0.134546 -0.121531 0.00000 9.58079077e-01 -3.24907979e-01 -1.37537117e+00 9.38934585e+01 -9.18425069e+00 7.85165248e+01 1.13517623e+00 -6.47870988e+00 6.01815379e+01 -0.3909 -0.0043 -0.0028 -0.0024 5.0485 8.7801 45.1010 55.6650 93.8218 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 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 45.0964 55.6057 93.8103 117.4105 183.2397 193.0755 212.4904 258.1171 342.3020 414.1465 588.0761 639.6629 691.0892 730.6189 818.5731 834.5568 1028.6138 1114.8411 1146.6914 1219.0599 1236.1465 1388.6184 1393.2071 3065.1352 3074.8926 3161.9450 3176.2738 6.5238 7.4500 9.4365 8.0901 13.3992 4.9854 3.4834 11.4076 9.7314 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