Gaussian 09 GINC-KIMIK2023 CBGUSER 000033157 EM64L-G09RevD.01 2-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 142.3911 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23082.inp" -scrdir="/scratch/" chk=000033157.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033157 1 2 3 4 5 6 7 8 9 10 11 35 35 35 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 (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 4 5 6 6 5 5 6 5 6 7 8 9 10 11 1.7818 1.7863 1.7784 1.5316 1.5286 1.0982 1.0981 1.0929 1.0944 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 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 8 7 8 8 2 4 9 4 9 9 4 10 11 10 11 11 115.3565 109.0907 109.5334 108.4162 107.9384 106.1036 108.9546 111.8779 107.6476 109.7404 106.7267 111.7166 112.0954 107.1338 107.9594 109.7775 111.9897 107.6677 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 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 4 4 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 6 6 6 1 2 9 1 2 9 1 2 9 3 10 11 3 10 11 3 10 11 60.7607 -178.1765 -60.0084 -176.9658 -55.9029 62.2652 -61.2295 59.8334 178.0015 61.1765 -179.8855 -60.3456 -61.4572 57.4809 177.0207 -175.9814 -57.0433 62.4965 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= 1711 NPrTT= 7641 LenC2= 1575 LenP2D= 5151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.63D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00444 0.03696 0.03937 0.04835 0.05666 0.06017 0.07705 0.08511 0.12498 0.14115 0.15615 0.16116 0.20511 0.21769 0.22573 0.23210 0.24059 0.27037 0.27917 0.29736 0.30994 0.34004 0.34041 0.34367 0.34587 0.35594 RFO step: Lambda=-2.04351823D-06. 1 2 3 0.00279848 0.00000429 0.00000000 0.00000445 0.00000180 0.00000180 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 3.54867 3.54050 3.57945 2.88353 2.89246 2.08929 2.09224 2.07249 2.07712 2.07738 1.98747 1.88461 1.90315 1.91471 1.89525 1.87554 1.91375 1.93424 1.84769 1.91309 1.85738 1.99459 1.93012 1.83796 1.84238 1.94208 1.96655 1.93789 1.10325 -3.06527 -0.98244 -3.04902 -0.93436 1.14848 -1.01624 1.09843 -3.10193 1.10623 -3.14065 -0.95103 -1.00800 1.02831 -3.06526 -3.05309 -1.01679 1.17283 -0.00035 -0.00062 0.00020 -0.00005 -0.00004 0.00012 0.00008 0.00007 0.00004 0.00011 -0.00004 0.00002 0.00004 0.00007 -0.00003 -0.00004 0.00018 -0.00033 0.00015 0.00006 0.00012 -0.00016 -0.00001 -0.00003 -0.00005 -0.00001 0.00015 -0.00006 -0.00013 -0.00008 0.00002 -0.00006 -0.00001 0.00009 -0.00008 -0.00003 0.00007 0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00025 0.00020 0.00042 -0.00025 -0.00012 -0.00004 -0.00007 -0.00007 -0.00008 -0.00005 -0.00019 0.00017 -0.00015 0.00011 0.00001 0.00007 -0.00018 -0.00011 -0.00010 0.00007 0.00003 0.00027 -0.00016 -0.00027 -0.00024 0.00021 0.00015 0.00026 -0.00044 -0.00068 -0.00041 -0.00030 -0.00054 -0.00028 -0.00021 -0.00045 -0.00019 0.00063 0.00034 0.00094 0.00046 0.00017 0.00077 0.00032 0.00002 0.00062 -0.00159 -0.00332 0.00097 0.00017 -0.00014 0.00020 0.00027 0.00020 0.00005 0.00014 0.00065 0.00046 0.00033 -0.00004 -0.00030 -0.00120 0.00073 -0.00098 -0.00012 0.00063 0.00112 -0.00125 -0.00034 -0.00070 -0.00030 0.00018 0.00128 -0.00029 -0.00513 -0.00443 -0.00338 -0.00442 -0.00373 -0.00268 -0.00542 -0.00473 -0.00367 0.00001 -0.00096 -0.00021 -0.00099 -0.00196 -0.00122 0.00065 -0.00032 0.00043 -0.00134 -0.00312 0.00139 -0.00008 -0.00026 0.00017 0.00021 0.00014 -0.00003 0.00008 0.00045 0.00063 0.00018 0.00006 -0.00029 -0.00113 0.00055 -0.00109 -0.00023 0.00070 0.00114 -0.00098 -0.00049 -0.00097 -0.00053 0.00039 0.00142 -0.00004 -0.00556 -0.00511 -0.00379 -0.00472 -0.00427 -0.00296 -0.00563 -0.00518 -0.00386 0.00065 -0.00063 0.00073 -0.00053 -0.00180 -0.00044 0.00097 -0.00030 0.00105 3.54733 3.53739 3.58085 2.88345 2.89220 2.08946 2.09244 2.07263 2.07709 2.07747 1.98793 1.88524 1.90333 1.91477 1.89497 1.87440 1.91430 1.93316 1.84746 1.91379 1.85852 1.99360 1.92963 1.83699 1.84185 1.94247 1.96797 1.93785 1.09768 -3.07039 -0.98624 -3.05375 -0.93863 1.14552 -1.02186 1.09325 -3.10579 1.10687 -3.14127 -0.95030 -1.00853 1.02651 -3.06570 -3.05213 -1.01709 1.17388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000139 0.009494 0.002798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.844871e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 5 6 6 5 5 6 5 6 7 8 9 10 11 1.8779 1.8736 1.8942 1.5259 1.5306 1.1056 1.1072 1.0967 1.0992 1.0993 -DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 8 7 8 8 2 4 9 4 9 9 4 10 11 10 11 11 113.8739 107.9802 109.0423 109.7046 108.5901 107.4603 109.6496 110.824 105.8649 109.6121 106.42 114.2813 110.5879 105.3074 105.5605 111.2731 112.675 111.0329 -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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 4 4 4 4 4 4 4 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 6 6 1 2 9 1 2 9 1 2 9 3 10 11 3 10 11 3 10 63.2114 -175.6272 -56.2898 -174.696 -53.5347 65.8028 -58.2261 62.9352 -177.7273 63.3822 -179.9459 -54.49 -57.7543 58.9176 -175.6265 -174.9294 -58.2575 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.904035 0.000000 4.060466 4.852334 0.000000 2.748523 2.717461 2.746702 0.000000 1.781823 1.786287 3.251733 1.531564 0.000000 3.245630 4.142314 1.778402 1.528586 2.586008 0.000000 3.710131 2.857973 2.938465 1.098240 2.156868 2.145554 0.000000 2.953855 2.899900 3.697480 1.098132 2.162467 2.139266 1.755295 0.000000 2.355866 2.347134 2.878764 2.186063 1.092916 2.871916 2.528829 3.083303 0.000000 4.220465 4.876642 2.346712 2.160152 3.514740 1.094359 2.456894 2.446640 3.860879 0.000000 2.876406 4.525321 2.357368 2.187131 2.878021 1.093339 3.073165 2.514379 3.251861 1.766149 0.000000 2.7732892 0.9630395 0.8121490 -9.93821 -9.19433 -9.19241 -9.18313 -7.02000 -7.01820 -7.00855 -7.00624 -7.00575 -7.00425 -7.00381 -6.99507 -6.99468 -0.85757 -0.80998 -0.76473 -0.70589 -0.61148 -0.55172 -0.46779 -0.45173 -0.42606 -0.41044 -0.38502 -0.36613 -0.34439 -0.29549 -0.28548 -0.27617 -0.26791 -0.26473 -0.26015 -0.02816 -0.00265 -0.00006 0.08969 0.10241 0.11214 0.14508 0.14892 0.16587 0.18854 0.25618 0.26121 0.26967 0.29112 0.30032 0.33042 0.35284 0.37357 0.41741 0.55924 0.58723 0.59794 0.63612 0.66766 0.69364 0.70008 0.70960 0.73374 0.75623 0.84202 0.86302 0.91639 0.94385 0.99640 1.08088 1.08915 1.12131 1.14850 1.26670 5.86805 5.88191 5.88429 5.88701 5.88971 5.89408 5.89899 5.91491 5.91587 8.60234 8.65319 8.73913 22.42247 22.53734 22.60333 217.47718 217.53786 217.62665 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 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 -100.71369 -100.71179 -100.70246 -10.01699 -9.96450 -9.93821 -9.19433 -9.19241 -9.18313 -7.02000 -7.01820 -7.00855 -7.00624 -7.00575 -7.00425 -7.00381 -6.99507 -6.99468 -0.85757 -0.80998 -0.76473 -0.70589 -0.61148 -0.55172 -0.46779 -0.45173 -0.42606 -0.41044 -0.38502 -0.36613 -0.34439 -0.29549 -0.28548 -0.27617 -0.26791 -0.26473 -0.26015 -0.02816 -0.00265 -0.00006 0.08969 0.10241 0.11214 0.14508 0.14892 0.16587 0.18854 0.25618 0.26121 0.26967 0.29112 0.30032 0.33042 0.35284 0.37357 0.41741 0.55924 0.58723 0.59794 0.63612 0.66766 0.69364 0.70008 0.70960 0.73374 0.75623 0.84202 0.86302 0.91639 0.94385 0.99640 1.08088 1.08915 1.12131 1.14850 1.26670 5.86805 5.88191 5.88429 5.88701 5.88971 5.89408 5.89899 5.91491 5.91587 8.60234 8.65319 8.73913 22.42247 22.53734 22.60333 217.47718 217.53786 217.62665 0.39718 0.00003 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00079 0.00000 -0.00139 0.00000 0.00000 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.01789 -0.00552 0.02541 -0.00964 0.00983 -0.00963 0.00634 0.00147 -0.00700 -0.00379 -0.00041 0.00222 -0.00132 0.00013 -0.00004 0.00021 -0.00109 0.00009 -0.00009 -0.00673 -0.00650 0.00500 0.00276 0.00010 0.00375 -0.00050 -0.00054 -0.00487 -0.00064 -0.00084 0.00067 -0.00055 0.00471 -0.00352 0.00209 0.00261 -0.00639 0.00116 0.00895 -0.01403 0.00919 -0.00803 -0.00191 -0.00093 0.00247 0.00424 0.00214 0.00090 -0.00295 0.01748 0.00535 -0.00606 -0.00831 0.00056 0.00290 0.00889 -0.00867 0.00270 -0.00087 -0.00039 0.00045 0.00132 0.00325 -0.00043 -0.00065 0.00126 -0.00240 0.06529 -0.06775 -0.05852 -0.00047 0.00017 -0.00022 -0.86509 0.97059 0.77866 0.67118 0.00006 0.00000 0.00001 0.00000 0.00001 -0.32925 -0.00221 0.00000 -0.00395 0.00000 0.00000 0.00022 -0.00006 0.00000 0.00000 0.00000 0.00000 0.05366 -0.01657 0.07642 -0.02901 0.02967 -0.02910 0.01919 0.00449 -0.02122 -0.01154 -0.00121 0.00672 -0.00400 0.00039 -0.00008 0.00060 -0.00329 0.00027 -0.00024 -0.02076 -0.01993 0.01531 0.00843 0.00028 0.01094 -0.00155 -0.00180 -0.01478 -0.00177 -0.00237 0.00202 -0.00169 0.01427 -0.01012 0.00561 0.00791 -0.01898 0.00341 0.02579 -0.04095 0.02639 -0.02278 -0.00547 -0.00276 0.00693 0.01205 0.00601 0.00247 -0.00867 0.04987 0.01534 -0.01783 -0.02380 0.00182 0.00831 0.02526 -0.02539 0.00808 -0.00331 -0.00148 0.00174 0.00501 0.01235 -0.00169 -0.00246 0.00484 -0.00922 0.26848 -0.27873 -0.24095 -0.00157 0.00056 -0.00078 1.04881 -1.17703 -0.94464 0.01160 -0.00001 0.00000 -0.00010 0.00000 -0.00009 0.53694 0.00350 0.00000 0.00676 -0.00005 -0.00001 -0.00038 0.00011 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0.01683 0.05103 0.00200 0.03361 0.10363 0.09861 -0.10730 0.05917 -0.06864 -0.13415 -0.04962 -0.07141 0.12869 -0.00429 0.00436 -0.01811 0.00904 -0.12297 0.03243 0.02013 -0.00834 -0.01383 0.05154 0.04220 -0.01687 -0.05984 -0.10373 0.07271 0.05040 -0.09591 0.05623 -0.00049 0.08870 -0.05537 0.01842 -0.01951 -0.01067 -0.08871 0.13046 -0.04588 0.02595 -0.10028 -0.23705 0.02389 -0.02736 -0.04817 0.09880 -0.08109 0.18736 -0.10134 0.10862 -0.14737 -0.08733 -1.13202 -0.43084 0.10021 0.58044 0.57396 0.02116 -0.02436 0.00837 0.01087 0.00604 -0.01749 0.01213 -0.00732 0.01127 0.03478 0.01394 -0.01242 0.01846 0.01440 -0.00119 0.00675 0.00255 -0.00233 0.00001 -0.00002 0.00001 -0.00020 0.00419 0.00047 0.00048 -0.00063 0.00042 0.00005 0.00013 -0.00044 0.00112 -0.00013 -0.00051 -0.00002 -0.00025 -0.00195 -0.00789 -0.01876 0.00696 0.00285 0.02022 0.01579 -0.02610 0.01957 -0.02582 -0.09811 0.00028 -0.03198 0.09803 0.05315 0.02972 -0.02177 0.05952 -0.17325 0.06485 0.03066 -0.02979 -0.12617 0.36134 0.45404 -1.04375 -0.74864 -0.87876 0.94673 1.57161 -0.74657 0.35482 0.19597 0.68964 -0.59720 0.22260 0.97320 -0.07544 -1.18900 0.08967 0.12311 0.03722 0.28646 -0.46469 0.24827 -0.10910 0.09783 -0.26062 0.46730 -1.34778 -0.00418 -0.45464 0.92918 -0.45304 2.64839 0.61404 -0.04905 -0.31915 -0.44230 -0.09302 0.14768 -0.07474 -0.06090 0.00605 0.11798 0.03678 0.03915 -0.00473 -0.00455 -0.01079 0.06217 -0.08635 -0.15096 0.07359 0.00036 -0.00119 0.01244 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 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74383 1.22403 0.97403 1.01186 1.08619 0.91324 1.80198 1.78390 1.80242 0.22727 0.22870 0.22725 0.91479 0.68550 0.92060 0.93758 0.52161 0.93433 0.74383 1.22403 0.97412 1.01165 1.08666 0.91376 1.78761 1.79731 1.80335 0.22840 0.22766 0.22720 0.73287 0.85544 0.93210 0.61742 0.81414 0.95607 0.74381 1.22407 0.97355 1.01241 1.08075 0.92170 1.79850 1.80312 1.78715 0.22775 0.22749 0.22836 0.86812 0.92618 0.72790 0.88700 0.96826 0.60326 1.17428 0.81426 0.72784 0.56230 0.85161 0.91605 0.90709 0.01094 0.17143 0.16260 1.17445 0.81398 0.72769 0.84570 0.81510 0.75458 1.00048 0.12780 0.08285 0.27947 1.17431 0.81418 0.72923 0.76511 0.87915 0.98122 0.79317 0.13158 0.26169 0.08461 0.50958 0.23495 0.50911 0.23760 0.50824 0.14575 0.51360 0.20666 0.51099 0.20667 1.0331 -0.8270 -1.6171 2.0896 -63.5567 -57.8172 -54.5356 0.0626 -3.3773 0.3283 -4.9202 0.8193 4.1009 0.0626 -3.3773 0.3283 12.4255 -10.8734 -17.9564 7.3814 -3.5166 -13.9355 7.8950 -4.4235 -8.1549 0.1020 -1162.4192 -356.6368 -173.4778 2.4812 -34.1723 -3.6920 3.1079 -21.0256 7.4269 -249.8557 -213.8378 -93.4967 3.2045 -8.6323 -2.1598 0 0 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.066397 0.000000 4.225618 4.919627 0.000000 2.809288 2.785270 2.823064 0.000000 1.877873 1.873554 3.285455 1.525900 0.000000 3.276903 4.206693 1.894164 1.530626 2.561586 0.000000 3.779875 2.871368 2.976628 1.105605 2.142959 2.169411 0.000000 2.961089 2.976483 3.801734 1.107164 2.157912 2.156183 1.784023 0.000000 2.419753 2.423769 2.880548 2.215285 1.096717 2.854200 2.572434 3.106832 0.000000 4.249703 4.968094 2.428027 2.184443 3.513073 1.099167 2.516312 2.495723 3.869596 0.000000 2.838133 4.587451 2.431766 2.201953 2.818998 1.099304 3.103789 2.574691 3.143072 1.812174 0.000000 2.4753435 0.9335279 0.7721796 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= 93 93 93 93 93 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 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= 1711 NPrTT= 7641 LenC2= 1568 LenP2D= 5088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.17D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1496.99901438606 -1497.02182396464 -0.022809578576 -1497.05812397540 -0.036300010757 -1497.07164034357 -0.013516368178 -1497.07446411014 -0.002823766562 -1497.07455762666 -0.000093516523 -1497.07456940836 -0.000011781698 -1497.07478940507 -0.000219996711 -1497.07478956999 -0.000000164925 -1497.07478954232 0.000000027670 -1497.07478959151 -0.000000049192 -1497.07478959171 -0.000000000198 -1497.07478959177 -0.000000000054 -1497.07478959175 0.000000000015 -1497.07478959 14 1.493069339407e+03 -4.402119451083e+03 9.868804466984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931809. IVT= 46208 IEndB= 46208 NGot= 939524096 MDV= 929507544 LenX= 929507544 LenY= 929498267 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06464693e-01 -3.25385084e-01 -6.36204213e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 17 6 6 6 1 1 1 1 1 -0.001792177 0.037267303 -0.007449702 -0.030010349 -0.022846783 -0.000104166 0.019357353 -0.002187491 0.036803891 0.002401929 0.000715311 -0.001427543 0.028970954 -0.016123750 0.004970390 -0.015302137 0.003199714 -0.031056683 -0.001441784 -0.004799292 0.003945306 -0.003877752 0.001881275 -0.004957590 0.002551738 0.000929340 0.002622062 0.001335702 -0.003404719 -0.003448733 -0.002193478 0.005369093 0.000102768 0.037267303 0.014670538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1497.08529915911 -1497.08533885870 -0.000039699593 -1497.08533703022 0.000001828479 -1497.08533997460 -0.000002944380 -1497.08543053132 -0.000090556719 -1497.08543068181 -0.000000150486 -1497.08543062687 0.000000054932 -1497.08543071116 -0.000000084285 -1497.08543071195 -0.000000000792 -1497.08543071210 -0.000000000144 -1497.08543071210 0.000000000000 -1497.08543071209 0.000000000004 -1497.08543071 12 1.492595629776e+03 -4.377338400342e+03 9.748289443615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931809. IVT= 46208 IEndB= 46208 NGot= 939524096 MDV= 929507544 LenX= 929507544 LenY= 929498267 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= 4465 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 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 -100.713665 -100.713306 -100.700791 -10.029308 -9.977007 -9.948134 -9.192435 -9.192068 -9.179469 -7.018329 -7.018140 -7.005182 -7.004713 -7.004207 -7.004110 -7.003687 -6.991738 -6.991343 -0.832671 -0.785159 -0.753497 -0.709037 -0.619050 -0.555520 -0.465038 -0.448017 -0.422432 -0.399841 -0.377302 -0.362967 -0.342172 -0.292296 -0.283197 -0.277186 -0.270345 -0.265783 -0.263431 -0.065802 -0.043974 -0.034019 0.080636 0.095955 0.109077 0.133787 0.148836 0.161770 0.186321 0.250917 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-0.00002 0.00000 -0.00186 -0.00728 -0.01449 0.00808 -0.00198 0.02244 0.01908 -0.03913 0.01567 -0.03498 0.10530 -0.00194 -0.05008 0.10072 0.05834 0.03289 -0.01411 0.06416 -0.13279 0.08325 0.03101 -0.07231 0.05028 0.45739 0.40182 -1.01888 -0.93233 -0.80352 0.48024 -1.69302 -0.70853 -0.16927 0.41835 0.34868 -0.78721 -0.16411 0.97061 0.02549 -1.22657 0.02536 0.11470 -0.04021 0.39546 -0.46003 0.27418 -0.07601 0.06315 -0.30474 0.56025 -1.17758 -0.09214 -0.43284 0.81272 -0.69265 0.56509 2.59288 -0.75646 -0.38750 -0.37525 0.13612 0.00960 0.02658 0.13908 0.11239 0.06898 -0.03823 -0.04720 0.05248 -0.02024 0.03261 0.07750 -0.07905 -0.14974 0.06440 -0.00220 0.00817 0.01527 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 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74385 1.22401 0.97431 1.01201 1.08736 0.92131 1.80164 1.78345 1.80198 0.22759 0.22920 0.22757 0.90690 0.67362 0.91152 0.95064 0.57475 0.94404 0.74385 1.22400 0.97440 1.01176 1.08873 0.92036 1.78766 1.79611 1.80326 0.22875 0.22805 0.22743 0.72860 0.83646 0.92826 0.66451 0.82141 0.97000 0.74383 1.22404 0.97392 1.01256 1.08119 0.93018 1.79816 1.80275 1.78647 0.22815 0.22784 0.22897 0.85926 0.91769 0.71219 0.90823 0.98104 0.64842 1.17429 0.81427 0.73000 0.56954 0.84987 0.91642 0.90563 0.00883 0.17198 0.16003 1.17467 0.81392 0.73373 0.84678 0.77686 0.70941 0.98513 0.12818 0.10137 0.24487 1.17446 0.81414 0.73320 0.77234 0.86384 0.97241 0.74779 0.12465 0.24131 0.11318 0.50463 0.23483 0.50360 0.23823 0.50467 0.15511 0.51022 0.21256 0.50691 0.21187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl C C C H H H H H 0.004254 0.016377 -0.064903 -0.300850 -0.514924 -0.557319 0.260546 0.258163 0.340214 0.277222 0.281222 0.00000 4.28723351e-01 -3.21109324e-01 -7.21377819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0897 -0.8162 -1.8336 2.2838 -64.4963 -58.0064 -54.4984 0.4464 -3.6895 0.6292 -5.4959 0.9939 4.5020 0.4464 -3.6895 0.6292 11.7026 -7.1285 -19.4427 7.4718 -1.9363 -15.1742 8.1342 -3.1569 -8.6129 0.1507 -1197.8112 -388.5567 -188.3313 8.4464 -42.5029 1.4990 15.2869 -26.6504 20.7152 -260.2629 -220.9859 -101.6610 7.1741 -10.5583 -1.5188 0 -1497.0854307 3.422E-9 2.448E-4 -4.0860866,0.7389742,3.3471124,0.3318783,-2.7430228,0.4677796 C01 [X(C3H5Cl3)] 0.4287234 -0.3211093 -0.7213778 @ 0.000231803 -0.000306482 0.000021725 0.000522441 0.000328812 -0.000045938 0.000109109 -0.000039036 0.000167122 0.000189708 0.000184909 0.000251152 -0.000986886 -0.000150688 -0.000031505 -0.000355364 0.000065779 -0.000237859 -0.000027329 -0.000129289 -0.000031665 -0.000009202 -0.000050960 -0.000083952 0.000181737 0.000010935 0.000010574 0.000045719 -0.000023832 -0.000012837 0.000098264 0.000109852 -0.000006818 142.3911 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033157 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.3911 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29383.inp" -scrdir="/scratch/" chk=000033157-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 000033157 1 2 3 4 5 6 7 8 9 10 11 35 35 35 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 (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| 0.001016 0.000261 0.019351 0.006940 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.231525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.8284090126 94 200 94 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.066397 0.000000 4.225618 4.919626 0.000000 2.809288 2.785270 2.823064 0.000000 1.877872 1.873554 3.285456 1.525901 0.000000 3.276904 4.206692 1.894164 1.530626 2.561587 0.000000 3.779875 2.871368 2.976627 1.105605 2.142960 2.169411 0.000000 2.961089 2.976483 3.801734 1.107164 2.157913 2.156183 1.784022 0.000000 2.419753 2.423768 2.880548 2.215285 1.096716 2.854200 2.572434 3.106831 0.000000 4.249704 4.968094 2.428027 2.184442 3.513073 1.099167 2.516311 2.495723 3.869595 0.000000 2.838133 4.587451 2.431767 2.201953 2.818998 1.099304 3.103789 2.574691 3.143072 1.812175 0.000000 C3H5Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:4,6,5,3,1,2/E:(5,6)/rA:11ClClClCCCHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;; 2.4753436 0.9335279 0.7721796 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= 1711 NPrTT= 7641 LenC2= 1568 LenP2D= 5088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.17D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1497.01425518442 -1497.03254440721 -0.018289222789 -1497.06201310484 -0.029468697639 -1497.07986181210 -0.017848707253 -1497.08506739769 -0.005205585590 -1497.08519719514 -0.000129797457 -1497.08523569645 -0.000038501304 -1497.08523651725 -0.000000820804 -1497.08540650269 -0.000169985441 -1497.08540666462 -0.000000161929 -1497.08540665850 0.000000006120 -1497.08540667562 -0.000000017112 -1497.08540667611 -0.000000000493 -1497.08540667615 -0.000000000041 -1497.08540667616 -0.000000000011 -1497.08540667616 -0.000000000002 -1497.08540668 16 1.492595779098e+03 -4.377338802148e+03 9.748292073615e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10931961. IVT= 46360 IEndB= 46360 NGot= 939524096 MDV= 929507392 LenX= 929507392 LenY= 929498115 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= 4465 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10888340. 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= 4465 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= 5.86D-15 2.78D-09 XBig12= 7.66D+01 3.35D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.86D-15 2.78D-09 XBig12= 1.06D+01 7.26D-01. 33 vectors produced by pass 2 Test12= 5.86D-15 2.78D-09 XBig12= 1.60D-01 5.60D-02. 33 vectors produced by pass 3 Test12= 5.86D-15 2.78D-09 XBig12= 1.93D-04 1.59D-03. 22 vectors produced by pass 4 Test12= 5.86D-15 2.78D-09 XBig12= 3.34D-08 2.86D-05. 3 vectors produced by pass 5 Test12= 5.86D-15 2.78D-09 XBig12= 1.16D-12 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.761 -3.783 60.294 3.629 1.878 46.953 98.022 -8.167 108.545 12.592 6.049 76.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT142.400S Tue May 2 21:43:28 2017 -100.71365 -100.71331 -100.70079 -10.02930 -9.97700 -9.94813 -9.19242 -9.19207 -9.17947 -7.01832 -7.01814 -7.00518 -7.00470 -7.00421 -7.00410 -7.00369 -6.99173 -6.99134 -0.83267 -0.78516 -0.75349 -0.70903 -0.61905 -0.55552 -0.46503 -0.44801 -0.42243 -0.39984 -0.37730 -0.36296 -0.34217 -0.29229 -0.28320 -0.27718 -0.27034 -0.26579 -0.26343 -0.06580 -0.04397 -0.03402 0.08064 0.09596 0.10908 0.13379 0.14884 0.16177 0.18632 0.25092 0.26018 0.26660 0.29296 0.29701 0.33083 0.35523 0.37451 0.41337 0.55249 0.58330 0.59936 0.63622 0.66780 0.69226 0.69706 0.70999 0.73075 0.74655 0.83326 0.86280 0.90419 0.92722 0.97944 1.08186 1.08575 1.11608 1.13556 1.23576 5.85923 5.87674 5.88166 5.88472 5.88872 5.90014 5.90985 5.91393 5.92039 8.58918 8.63198 8.69754 22.40371 22.52292 22.59192 217.45722 217.50859 217.57299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl C C C H H H H H 0.004229 0.016406 -0.064924 -0.300854 -0.514942 -0.557217 0.260538 0.258148 0.340213 0.277211 0.281191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Cl C C C 0.004229 0.016406 -0.064924 0.217831 -0.174728 0.001186 0.00000 -3.79290760e-01 -1.74990300e-01 7.95476300e-01 6.57610536e+01 -3.78263329e+00 6.02938336e+01 3.62888341e+00 1.87789093e+00 4.69526194e+01 -11.8032 -0.0032 -0.0023 -0.0012 4.6174 13.6073 53.5175 99.5966 194.4485 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 53.4946 99.5873 194.4349 238.8409 281.3668 376.9280 417.9239 586.3455 613.5466 697.9103 852.0390 952.8494 1007.6341 1107.6862 1137.2984 1183.3107 1211.1087 1268.6413 1310.5795 1356.9472 1432.6613 1446.4393 3008.2885 3064.6393 3074.7829 3144.7021 3153.8791 10.0597 8.9959 3.5242 7.4226 5.8709 2.7964 4.3956 3.8570 5.9881 4.3277 1.7808 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