Gaussian 09 GINC-KIMIK2123 CBGUSER 000077988 EM64L-G09RevD.01 13-Jun-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 144.38709999999998 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23766.inp" -scrdir="/scratch/" chk=000077988.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 000077988 1 2 3 4 5 6 7 8 9 10 35 35 35 14 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 5 6 6 6 5 9 10 6 7 8 1.7944 1.7909 1.7908 1.462 1.0196 1.0195 1.5357 1.0969 1.0968 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 5 5 9 4 4 4 6 6 7 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 10 6 7 8 7 8 8 2 3 5 3 5 5 109.2408 109.2436 105.7263 113.1847 108.0802 108.0827 110.3703 110.3739 106.4885 108.2383 108.2221 109.0106 109.149 111.0501 111.0837 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 9 9 9 10 10 10 4 4 4 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 1 2 3 1 2 3 1 2 3 57.6097 -179.8321 -64.9549 -57.5988 64.9595 179.8367 -179.9981 -60.8352 60.8385 58.726 177.8889 -60.4374 -58.7164 60.4465 -177.8797 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 49 100 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 10 10 10 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7156 LenC2= 1480 LenP2D= 4765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.75D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00871 0.01167 0.03912 0.05623 0.08711 0.08764 0.09632 0.13123 0.16000 0.16094 0.18889 0.22596 0.24981 0.25001 0.25265 0.26844 0.26855 0.30041 0.34031 0.34078 0.38012 0.44406 0.44537 RFO step: Lambda=-5.86197767D-07. 1 2 0.00082239 0.00000043 0.00000430 0.00000429 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.53747 3.54352 3.54352 2.72723 1.92986 1.92985 2.95209 2.08860 2.08860 2.03226 2.03226 1.99515 2.01832 1.92537 1.92538 1.85450 1.85448 1.87926 1.89906 1.89906 1.91740 1.89491 1.92642 1.92644 1.21763 -2.96098 -0.88692 -1.21774 0.88684 2.96089 3.14158 -1.04742 1.04739 0.99903 3.09321 -1.09516 -0.99906 1.09512 -3.09326 -0.00005 -0.00023 -0.00023 0.00010 0.00004 0.00004 0.00027 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00012 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00008 0.00008 -0.00015 0.00007 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00048 -0.00070 -0.00070 -0.00020 -0.00009 -0.00009 0.00027 0.00007 0.00007 0.00066 0.00066 0.00046 0.00002 0.00025 0.00025 -0.00020 -0.00020 -0.00016 0.00047 0.00047 -0.00039 0.00031 -0.00041 -0.00042 0.00133 0.00128 0.00139 -0.00133 -0.00138 -0.00127 0.00000 0.00008 -0.00007 -0.00018 -0.00010 -0.00025 0.00018 0.00026 0.00011 -0.00004 -0.00065 -0.00065 0.00042 0.00013 0.00013 0.00091 -0.00003 -0.00003 -0.00032 -0.00032 -0.00053 0.00063 -0.00035 -0.00035 0.00005 0.00005 -0.00002 -0.00012 -0.00012 -0.00056 0.00031 0.00025 0.00025 -0.00089 -0.00066 -0.00112 0.00090 0.00113 0.00067 -0.00003 -0.00038 0.00033 -0.00001 -0.00037 0.00034 -0.00003 -0.00039 0.00032 -0.00052 -0.00135 -0.00135 0.00022 0.00004 0.00004 0.00118 0.00004 0.00004 0.00035 0.00035 -0.00005 0.00065 -0.00011 -0.00011 -0.00015 -0.00015 -0.00018 0.00035 0.00035 -0.00096 0.00062 -0.00016 -0.00017 0.00044 0.00062 0.00026 -0.00042 -0.00025 -0.00060 -0.00002 -0.00030 0.00026 -0.00019 -0.00047 0.00009 0.00015 -0.00013 0.00043 3.53696 3.54217 3.54217 2.72745 1.92990 1.92990 2.95327 2.08864 2.08864 2.03261 2.03261 1.99510 2.01896 1.92527 1.92527 1.85434 1.85433 1.87908 1.89940 1.89941 1.91645 1.89553 1.92626 1.92628 1.21808 -2.96036 -0.88666 -1.21816 0.88659 2.96029 3.14156 -1.04773 1.04765 0.99884 3.09274 -1.09507 -0.99891 1.09499 -3.09282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000082 0.002184 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.780325e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 5 6 6 6 5 9 10 6 7 8 1.8719 1.8752 1.8751 1.4432 1.0212 1.0212 1.5622 1.1052 1.1052 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 5 5 9 4 4 4 6 6 7 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 10 6 7 8 7 8 8 2 3 5 3 5 5 116.4399 116.4399 114.3134 115.641 110.3158 110.316 106.2549 106.2541 107.6739 108.8079 108.808 109.8592 108.5701 110.3758 110.3771 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 9 9 9 10 10 10 4 4 4 7 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 6 7 8 1 2 3 1 2 3 1 2 69.7653 -169.6514 -50.817 -69.7713 50.812 169.6464 179.9995 -60.013 60.0109 57.2404 177.228 -62.7482 -57.2419 62.7457 -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 0 144.38709999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 2.905005 0.000000 2.904566 2.918601 0.000000 4.063492 3.161938 3.162598 0.000000 2.715428 2.746152 2.746550 1.462017 0.000000 1.794447 1.790926 1.790752 2.502708 1.535656 0.000000 2.895585 3.720684 2.952274 2.082321 1.096893 2.175794 0.000000 2.895532 2.951804 3.720893 2.082309 1.096833 2.175794 1.757600 0.000000 4.338398 2.706275 3.474590 1.019605 2.039500 2.689981 2.931630 2.395212 0.000000 4.338394 3.473977 2.707105 1.019543 2.039488 2.689918 2.395246 2.931569 1.625600 0.000000 1.8979629 1.5693150 1.4061242 -9.96107 -9.21461 -9.21457 -9.20664 -7.04062 -7.04059 -7.03273 -7.02624 -7.02621 -7.02604 -7.02601 -7.01820 -7.01812 -0.90353 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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 -100.73407 -100.73405 -100.72614 -13.99939 -10.07309 -9.96107 -9.21461 -9.21457 -9.20664 -7.04062 -7.04059 -7.03273 -7.02624 -7.02621 -7.02604 -7.02601 -7.01820 -7.01812 -0.90353 -0.83383 -0.78748 -0.78119 -0.66177 -0.55574 -0.48521 -0.45815 -0.45427 -0.44067 -0.39265 -0.35222 -0.32025 -0.32010 -0.30257 -0.29006 -0.28946 -0.27392 -0.21480 -0.06720 -0.02688 -0.02173 0.06476 0.11381 0.12616 0.14082 0.16881 0.18628 0.27477 0.28005 0.32224 0.32656 0.33418 0.35078 0.47564 0.54302 0.55696 0.56136 0.58204 0.58708 0.60896 0.68158 0.68395 0.68887 0.72370 0.72799 0.73433 0.89484 0.89502 0.91047 0.94668 0.98291 0.99637 1.10709 1.14021 1.42197 5.84547 5.85201 5.86239 5.86957 5.87298 5.87855 5.88332 5.89016 5.89518 8.52875 8.71062 8.73559 22.39955 22.55677 31.45075 217.40129 217.60045 217.62959 -0.00001 -0.00001 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9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74386 1.22399 0.97456 1.01135 1.08911 0.90400 1.78929 1.80314 1.79535 0.22834 0.22697 0.22776 0.75321 0.93213 0.83115 0.64252 0.92528 0.75218 0.74385 1.22399 0.97453 1.01132 1.08984 0.90534 1.80296 1.78853 1.79632 0.22696 0.22838 0.22762 0.92979 0.74378 0.84444 0.93392 0.60179 0.78479 0.74385 1.22399 0.97453 1.01132 1.08985 0.90531 1.80296 1.78855 1.79631 0.22696 0.22838 0.22762 0.92979 0.74406 0.84421 0.93389 0.60212 0.78430 1.15943 0.83094 0.85353 0.76069 1.05447 0.96675 1.03405 0.39015 0.13048 0.27661 1.17432 0.81428 0.73346 0.55913 0.77909 0.98772 0.87391 0.04305 0.29564 0.08223 1.17474 0.81359 0.72855 0.91420 0.87490 0.76860 0.82474 0.21580 0.17732 0.21426 0.51068 0.22003 0.51070 0.21995 0.50635 0.22447 0.50639 0.22444 0.5440 -0.0008 -0.2014 0.5801 -62.4100 -55.4690 -55.7013 0.0041 -3.1622 0.0018 -4.5499 2.3911 2.1588 0.0041 -3.1622 0.0018 26.5510 -0.0243 19.4498 19.2817 0.0034 -4.0581 16.5076 -0.0108 4.1999 0.0021 -615.7827 -371.7526 -340.4011 0.0050 -17.6791 -0.0278 -0.0169 18.8187 0.0029 -151.2038 -146.7044 -111.8241 0.0089 7.7210 -0.0035 0 0 0 0 0 0 0 0 0 0 144.38709999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 3.046920 0.000000 3.046921 3.044984 0.000000 4.164264 3.249577 3.249583 0.000000 2.816281 2.827798 2.827818 1.443188 0.000000 1.871949 1.875150 1.875148 2.544484 1.562181 0.000000 2.913985 3.783449 2.980031 2.100463 1.105241 2.151407 0.000000 2.913984 2.979968 3.783456 2.100466 1.105241 2.151395 1.784613 0.000000 4.607983 2.991717 3.765027 1.021236 2.106701 2.924680 2.996840 2.432843 0.000000 4.607999 3.765109 2.991780 1.021235 2.106700 2.924722 2.432812 2.996836 1.715997 0.000000 1.7488755 1.4601912 1.3040790 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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7156 LenC2= 1477 LenP2D= 4717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.35D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1512.96716576970 -1512.53282956355 0.434336206155 -1513.07279942908 -0.539969865531 -1513.07801044294 -0.005211013863 -1513.09012390164 -0.012113458694 -1513.09040948877 -0.000285587137 -1513.09096702432 -0.000557535546 -1513.09101569013 -0.000048665810 -1513.09101900103 -0.000003310901 -1513.09122949720 -0.000210496172 -1513.09122959499 -0.000000097787 -1513.09122960611 -0.000000011126 -1513.09122966395 -0.000000057840 -1513.09122966737 -0.000000003419 -1513.09122966747 -0.000000000092 -1513.09122966748 -0.000000000015 -1513.09122966748 0.000000000004 -1513.09122967 17 1.509094396037e+03 -4.506901994702e+03 1.026110983345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113093. IVT= 45250 IEndB= 45250 NGot= 4160749568 MDV= 4151551538 LenX= 4151551538 LenY= 4151542633 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14017132e-01 -3.13079943e-04 -7.92435839e-02 1 2 3 4 5 6 7 8 9 10 17 17 17 7 6 6 1 1 1 1 -0.027970337 0.000023789 0.022587875 0.002214960 0.029201520 -0.020163148 0.002244225 -0.029220248 -0.020216855 -0.002585640 0.000045325 -0.003052929 0.014542840 -0.000077395 0.002140442 0.007999537 0.000042606 0.021250804 -0.005324176 -0.005057723 0.001250571 -0.005328153 0.005088949 0.001269089 0.007106450 0.012842939 -0.002511765 0.007100294 -0.012889763 -0.002554085 0.029220248 0.013074434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1513.10346991420 -1513.10349518517 -0.000025270965 -1513.10349207396 0.000003111204 -1513.10349764733 -0.000005573363 -1513.10349774513 -0.000000097805 -1513.10349776778 -0.000000022646 -1513.10349776890 -0.000000001124 -1513.10349776893 -0.000000000030 -1513.10349776893 0.000000000003 -1513.10349777 9 1.508601301490e+03 -4.474460672256e+03 1.010471352614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113093. IVT= 45250 IEndB= 45250 NGot= 4160749568 MDV= 4151551538 LenX= 4151551538 LenY= 4151542633 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= 4278 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 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 -100.724867 -100.724866 -100.723148 -14.004133 -10.075664 -9.969828 -9.203572 -9.203546 -9.201811 -7.029805 -7.029802 -7.028078 -7.015411 -7.015411 -7.015367 -7.015362 -7.013656 -7.013614 -0.866289 -0.820302 -0.764656 -0.763450 -0.661105 -0.549144 -0.489610 -0.451063 -0.435623 -0.428537 -0.391161 -0.355260 -0.307178 -0.306567 -0.293982 -0.282767 -0.281730 -0.269479 -0.212102 -0.095334 -0.045933 -0.042920 0.056358 0.109762 0.111558 0.132330 0.181657 0.184023 0.275356 0.278115 0.327286 0.327792 0.329536 0.352226 0.469443 0.541757 0.547447 0.574188 0.583940 0.599271 0.601666 0.684675 0.693778 0.698035 0.722126 0.729895 0.743652 0.886976 0.900882 0.906732 0.927318 0.947885 0.977850 1.097872 1.108567 1.347235 5.845360 5.848414 5.857714 5.868540 5.889279 5.891484 5.895598 5.900030 5.901031 8.519262 8.681911 8.697384 22.387946 22.541508 31.427769 217.386959 217.559352 217.577972 137.016951 137.017005 137.016973 22.049409 15.961336 15.959187 21.398249 21.398256 21.398293 20.478870 20.478953 20.478893 20.497800 20.497799 20.497861 20.497961 20.497896 20.497952 2.018558 2.150506 3.157711 3.154830 1.949611 2.245654 1.240535 1.644805 1.637465 1.857156 1.795032 1.448933 2.320008 2.323012 2.314649 2.495808 2.506130 2.619148 1.781457 3.003485 2.618034 2.567680 1.292552 1.499192 1.212613 1.394911 1.529120 1.464934 1.717238 1.247402 1.720168 2.459477 1.965308 1.894206 2.384641 2.567505 3.125678 2.711897 3.185888 3.252755 2.755636 2.991070 2.930052 2.751460 3.285222 3.239542 3.102040 3.205826 3.289539 3.607103 3.411529 3.299213 2.801271 2.806028 3.240813 3.317271 16.524351 16.523723 16.549315 16.523739 16.513899 16.519521 16.524851 16.566633 16.585277 34.731026 34.775785 34.786161 57.405751 57.382381 80.073424 561.590348 561.779207 561.798499 1.508601301490D+03 PT259.600S 2017-06-13T15:20:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C H H H H 0.145804 0.141852 0.142009 -0.457109 -0.342825 -0.706713 0.269288 0.269348 0.269175 0.269172 0.00000 -9.96983 -9.20357 -9.20355 -9.20181 -7.02980 -7.02980 -7.02808 -7.01541 -7.01541 -7.01537 -7.01536 -7.01366 -7.01361 -0.86629 -0.82030 -0.76466 -0.76345 -0.66111 -0.54914 -0.48961 -0.45106 -0.43562 -0.42854 -0.39116 -0.35526 -0.30718 -0.30657 -0.29398 -0.28277 -0.28173 -0.26948 -0.21210 -0.09533 -0.04593 -0.04292 0.05636 0.10976 0.11156 0.13233 0.18166 0.18402 0.27536 0.27811 0.32729 0.32779 0.32954 0.35223 0.46944 0.54176 0.54745 0.57419 0.58394 0.59927 0.60167 0.68467 0.69378 0.69804 0.72213 0.72990 0.74365 0.88698 0.90088 0.90673 0.92732 0.94789 0.97785 1.09787 1.10857 1.34724 5.84536 5.84841 5.85771 5.86854 5.88928 5.89148 5.89560 5.90003 5.90103 8.51926 8.68191 8.69738 22.38795 22.54151 31.42777 217.38696 217.55935 217.57797 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 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 -100.72487 -100.72487 -100.72315 -14.00413 -10.07566 -9.96983 -9.20357 -9.20355 -9.20181 -7.02980 -7.02980 -7.02808 -7.01541 -7.01541 -7.01537 -7.01536 -7.01366 -7.01361 -0.86629 -0.82030 -0.76466 -0.76345 -0.66111 -0.54914 -0.48961 -0.45106 -0.43562 -0.42854 -0.39116 -0.35526 -0.30718 -0.30657 -0.29398 -0.28277 -0.28173 -0.26948 -0.21210 -0.09533 -0.04593 -0.04292 0.05636 0.10976 0.11156 0.13233 0.18166 0.18402 0.27536 0.27811 0.32729 0.32779 0.32954 0.35223 0.46944 0.54176 0.54745 0.57419 0.58394 0.59927 0.60167 0.68467 0.69378 0.69804 0.72213 0.72990 0.74365 0.88698 0.90088 0.90673 0.92732 0.94789 0.97785 1.09787 1.10857 1.34724 5.84536 5.84841 5.85771 5.86854 5.88928 5.89148 5.89560 5.90003 5.90103 8.51926 8.68191 8.69738 22.38795 22.54151 31.42777 217.38696 217.55935 217.57797 -0.00002 -0.00005 0.39718 0.00000 0.00000 0.00000 0.00001 0.00150 -0.11684 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.01162 -0.01183 0.00000 0.02846 -0.01107 -0.01000 0.00000 -0.00465 0.00766 0.00000 0.00366 0.00000 -0.00012 0.00000 -0.00009 -0.00094 0.00000 0.00000 -0.00046 -0.00485 -0.00817 0.00000 0.00068 0.00026 0.00000 0.00368 0.00258 0.00000 -0.00108 0.00000 0.00002 0.00814 -0.00416 0.00449 0.00511 0.01063 -0.01366 0.00788 0.00000 -0.00823 0.00000 -0.00742 0.00348 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0.02882 -0.04752 0.03175 -0.05638 0.10258 -0.03016 0.01443 0.01795 -0.10553 -0.17566 0.17397 -0.16652 0.08559 0.10095 0.03323 0.09292 0.13105 0.06703 0.06154 0.16973 0.08629 -0.04688 -0.13105 0.11729 0.40108 0.54442 0.58471 -0.89587 -0.20365 0.09952 0.54978 0.00547 0.00273 0.00405 0.01863 -0.00783 -0.00620 -0.01352 -0.00214 0.01134 0.01765 -0.01817 0.02117 0.00955 0.00681 -0.00210 0.00332 -0.00340 0.00390 0.00002 0.00003 0.00002 0.00139 -0.00026 0.00099 0.00024 0.00098 0.00054 -0.00003 0.00015 0.00017 0.00118 -0.00029 0.00003 -0.00029 0.00018 0.00051 0.00161 0.00601 0.00317 -0.00135 -0.02937 0.02018 -0.10522 0.06853 0.01261 0.09132 0.05911 0.09287 -0.01160 0.01988 -0.02045 -0.02403 -0.03922 -0.00811 -0.03108 0.01742 -0.04585 0.00332 -0.95627 0.01466 -1.43039 -0.10484 -1.13527 -0.72569 0.09255 0.36653 0.08313 0.07184 0.02973 -0.07145 -0.42581 0.78384 -0.14557 -0.04652 0.40728 0.20563 0.90707 0.23490 -0.37715 1.00812 0.08225 -0.45500 -0.82742 0.26438 -0.29419 -0.60414 -0.78577 -1.05500 1.18344 0.07626 0.53936 -0.35762 -0.03773 -0.06341 -0.03761 -0.05627 0.00526 0.08529 0.03942 -0.02847 -0.04348 -0.06794 0.01552 0.00572 -0.00809 -0.04249 -0.06690 -0.01441 0.00229 0.00222 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74387 1.22397 0.97472 1.01159 1.09153 0.91231 1.78984 1.80289 1.79390 0.22857 0.22727 0.22819 0.75644 0.92566 0.80875 0.69944 0.94340 0.75901 0.74387 1.22398 0.97466 1.01163 1.09092 0.91393 1.80287 1.78794 1.79588 0.22733 0.22882 0.22803 0.92468 0.73121 0.83421 0.95661 0.64380 0.81291 0.74387 1.22398 0.97466 1.01163 1.09092 0.91393 1.80287 1.78796 1.79587 0.22733 0.22881 0.22803 0.92467 0.73147 0.83396 0.95660 0.64419 0.81253 1.15920 0.83135 0.82897 0.71481 1.04329 0.97052 1.09513 0.36045 0.15291 0.36627 1.17436 0.81433 0.73546 0.56115 0.77395 0.98325 0.86656 0.02484 0.27574 0.09308 1.17514 0.81340 0.74659 0.90836 0.83517 0.71523 0.76622 0.17134 0.18122 0.18693 0.50762 0.23200 0.50762 0.23200 0.49645 0.20737 0.49645 0.20737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C H H H H 0.078644 0.066721 0.066722 -0.522887 -0.302727 -0.499583 0.260374 0.260375 0.296180 0.296181 0.00000 7.23699102e-01 -2.81919387e-04 5.60322070e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8395 -0.0007 0.1424 1.8450 -58.8927 -55.5205 -56.5180 0.0022 -3.1126 0.0013 -1.9156 1.4565 0.4591 0.0022 -3.1126 0.0013 51.3922 -0.0348 18.8641 24.7282 -0.0020 -4.4265 19.5534 -0.0130 4.1255 0.0045 -613.6260 -401.1114 -370.7005 0.0462 -13.7881 0.0119 -0.0246 23.2113 -0.0044 -158.5640 -158.0863 -121.7846 0.0084 9.1605 0.0095 0 -1513.1034978 9.206E-9 1.318E-4 -1.4242013,1.0829062,0.341295,0.00162,-2.3141325,0.0009439 C01 [X(C2H4Cl3N1)] 0.7236991 -0.0002819 0.0560322 @ 0.000085596 0.000000032 0.000041832 0.000022534 -0.000167358 0.000161470 0.000022905 0.000168301 0.000161208 0.000081990 -0.000000057 0.000051117 0.000128481 -0.000000453 0.000127982 -0.000378111 0.000000233 -0.000460505 0.000005622 -0.000009183 0.000004116 0.000005777 0.000008767 0.000004518 0.000012646 0.000019024 -0.000045457 0.000012558 -0.000019305 -0.000046279 144.38709999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000077988 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H4Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.38709999999998 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7864.inp" -scrdir="/scratch/" chk=000077988-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 000077988 1 2 3 4 5 6 7 8 9 10 35 35 35 14 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 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 (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| 0.000399 0.000121 0.003035 0.001194 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.633024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 442.2845428519 92 196 92 37 37 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 144.38709999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 3.046919 0.000000 3.046921 3.044983 0.000000 4.164264 3.249577 3.249583 0.000000 2.816282 2.827798 2.827818 1.443187 0.000000 1.871949 1.875151 1.875147 2.544484 1.562181 0.000000 2.913985 3.783449 2.980031 2.100464 1.105242 2.151406 0.000000 2.913984 2.979968 3.783456 2.100467 1.105241 2.151395 1.784613 0.000000 4.607983 2.991716 3.765027 1.021236 2.106701 2.924680 2.996841 2.432844 0.000000 4.607999 3.765109 2.991780 1.021235 2.106700 2.924721 2.432813 2.996837 1.715996 0.000000 C2H4Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 144.38709999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10ClClClNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 1.7488759 1.4601912 1.3040791 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7156 LenC2= 1477 LenP2D= 4717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.35D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1512.97998633271 -1512.58055519424 0.399431138465 -1513.07799638904 -0.497441194800 -1513.09097267554 -0.012976286497 -1513.10160083426 -0.010628158725 -1513.10255029391 -0.000949459651 -1513.10354113415 -0.000990840234 -1513.10357839066 -0.000037256513 -1513.10358234085 -0.000003950189 -1513.10358272955 -0.000000388697 -1513.10346224779 0.000120481759 -1513.10346252629 -0.000000278507 -1513.10346252459 0.000000001701 -1513.10346252842 -0.000000003828 -1513.10346252909 -0.000000000666 -1513.10346252914 -0.000000000056 -1513.10346252914 -0.000000000001 -1513.10346252915 -0.000000000004 -1513.10346253 18 1.508601225116e+03 -4.474460410276e+03 1.010471179779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113241. IVT= 45398 IEndB= 45398 NGot= 4160749568 MDV= 4151551390 LenX= 4151551390 LenY= 4151542485 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= 4278 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 4160749372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10069440. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.17D-15 3.03D-09 XBig12= 1.18D+02 5.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.17D-15 3.03D-09 XBig12= 1.48D+01 8.14D-01. 30 vectors produced by pass 2 Test12= 6.17D-15 3.03D-09 XBig12= 2.02D-01 1.04D-01. 30 vectors produced by pass 3 Test12= 6.17D-15 3.03D-09 XBig12= 5.87D-04 4.72D-03. 24 vectors produced by pass 4 Test12= 6.17D-15 3.03D-09 XBig12= 2.47D-07 1.29D-04. 4 vectors produced by pass 5 Test12= 6.17D-15 3.03D-09 XBig12= 2.20D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 6.17D-15 3.03D-09 XBig12= 4.10D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.445 0.000 60.244 4.744 0.000 50.083 119.605 0.000 112.950 17.331 0.000 82.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101S 2017-06-13T15:21:05.000+02:00 -100.72488 -100.72487 -100.72315 -14.00413 -10.07566 -9.96983 -9.20358 -9.20355 -9.20181 -7.02981 -7.02981 -7.02808 -7.01542 -7.01542 -7.01538 -7.01537 -7.01366 -7.01361 -0.86629 -0.82030 -0.76466 -0.76345 -0.66111 -0.54914 -0.48961 -0.45106 -0.43562 -0.42854 -0.39116 -0.35526 -0.30718 -0.30657 -0.29398 -0.28277 -0.28173 -0.26948 -0.21210 -0.09533 -0.04593 -0.04292 0.05636 0.10976 0.11156 0.13233 0.18165 0.18403 0.27536 0.27812 0.32734 0.32778 0.32954 0.35224 0.46944 0.54176 0.54747 0.57420 0.58398 0.59927 0.60168 0.68470 0.69378 0.69805 0.72217 0.72991 0.74366 0.88697 0.90087 0.90672 0.92731 0.94788 0.97785 1.09787 1.10856 1.34723 5.84538 5.84848 5.85772 5.86857 5.88932 5.89155 5.89563 5.90003 5.90103 8.51926 8.68190 8.69738 22.38795 22.54150 31.42777 217.38695 217.55934 217.57797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C H H H H 0.078613 0.066684 0.066685 -0.522894 -0.302738 -0.499466 0.260378 0.260379 0.296178 0.296180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Cl N C C 0.078613 0.066684 0.066685 0.069465 0.218019 -0.499466 0.00000 -6.64302434e-01 3.61141905e-05 2.92715499e-01 6.74446124e+01 -1.13239595e-04 6.02444015e+01 4.74404895e+00 1.48382759e-04 5.00827117e+01 -22.2783 -14.9865 -11.6701 -0.0032 -0.0029 0.0012 123.3506 167.0136 218.0822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 123.3383 167.0136 218.0822 241.5431 274.0122 295.0527 373.4285 380.8075 478.4651 573.4824 619.6410 728.8737 908.3100 973.9381 1149.6721 1170.4723 1334.0971 1344.2053 1425.1974 1646.8076 3016.5086 3083.3020 3505.8542 3636.6237 3.2519 7.2338 5.7494 11.4822 2.0452 12.2431 8.8477 1.4443 2.7929 1.8171 4.0338 10.3449 1.3171 9.4551 4.4682 1.3449 1.1748 1.1853 1.0977 1.0934 1.0597 1.1052 1.0448 1.1002 0.0291 0.1189 0.1611 0.3947 0.0905 0.6280 0.7269 0.1234 0.3767 0.3521 0.9125 3.2380 0.6402 5.2842 3.4796 1.0856 1.2320 1.2619 1.3136 1.7471 5.6812 6.1905 7.5658 8.5728 0.3715 2.1416 1.5211 2.4017 16.2590 1.2182 33.7352 57.6260 58.0268 435.6912 102.8945 173.5561 51.9007 14.7588 21.6424 23.7546 3.1893 3.8807 12.0182 50.4406 10.5433 4.8630 14.6364 12.3168 17 17 17 7 6 6 1 1 1 1 0.00 0.01 0.00 0.10 -0.05 -0.05 -0.10 -0.05 0.05 0.00 0.30 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.20 -0.26 0.17 -0.20 -0.26 -0.17 -0.21 0.47 -0.17 0.21 0.47 0.17 -0.10 0.00 0.17 0.04 0.07 -0.18 0.04 -0.07 -0.18 0.02 0.00 0.40 0.08 0.00 0.05 -0.04 0.00 -0.07 0.22 -0.01 0.00 0.22 0.01 0.00 -0.12 0.00 0.54 -0.12 0.00 0.54 0.00 0.23 0.00 -0.17 -0.05 -0.02 0.17 -0.05 0.02 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.07 -0.44 0.25 -0.07 -0.44 -0.25 -0.06 0.17 -0.35 0.06 0.17 0.35 -0.18 0.00 -0.20 0.20 -0.20 0.06 0.20 0.20 0.06 -0.22 0.00 0.26 -0.15 0.00 -0.04 -0.16 0.00 -0.10 -0.06 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