Gaussian 09 GINC-KIMIK2069 CBGUSER 000102906 EM64L-G09RevD.01 30-Jul-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 118.9488 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31767.inp" -scrdir="/scratch/" chk=000102906.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 000102906 1 2 3 4 5 6 7 8 9 10 35 35 12 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 5 5 6 3 4 4 5 7 6 8 6 9 10 1.806 1.806 1.5417 1.5115 1.0967 1.5114 1.0965 1.3444 1.0851 1.0849 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 4 4 5 2 2 2 3 3 6 3 3 6 4 4 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 7 5 7 7 3 6 8 6 8 8 6 9 9 5 10 10 117.7646 118.237 105.4089 86.251 114.3211 114.5876 117.7642 118.2328 105.4055 86.2654 114.321 114.5836 93.7447 132.7688 133.4864 93.7389 132.7659 133.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 2 2 3 3 8 8 3 3 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 2 6 8 2 6 8 2 6 8 6 9 6 9 6 9 5 10 5 10 5 10 4 10 4 10 -119.7784 120.1304 4.7892 120.1337 0.0425 -115.2987 4.7948 -115.2964 129.3624 -119.6983 60.3904 -0.0477 -179.959 115.0338 -64.8775 -119.7052 60.3808 -0.0477 -179.9617 115.0398 -64.8742 0.0487 179.9617 179.9589 -0.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 63 100 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= 1378 NPrTT= 6464 LenC2= 1305 LenP2D= 4593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.77D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00774 0.01208 0.01602 0.04702 0.05631 0.06147 0.06232 0.07020 0.08142 0.10235 0.10827 0.15837 0.15998 0.20454 0.22223 0.25517 0.25652 0.28614 0.31656 0.34060 0.34260 0.35395 0.35421 0.53146 RFO step: Lambda=-2.98558573D-06. 1 2 3 0.00326610 0.00000686 0.00000000 0.00000829 0.00000589 0.00000589 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 D19 D20 D21 D22 D23 D24 D25 3.57705 3.57706 2.98051 2.87510 2.07556 2.87511 2.07556 2.59256 2.06092 2.06093 2.01064 2.02101 1.84320 1.50120 2.01704 2.06531 2.01064 2.02101 1.84320 1.50119 2.01704 2.06532 1.63592 2.28943 2.35777 1.63592 2.28943 2.35777 -2.12289 2.12353 0.03599 2.12352 0.08676 -2.00078 0.03599 -2.00078 2.19487 -2.12302 1.00720 -0.09621 3.03402 1.94574 -1.20721 -2.12302 1.00721 -0.09621 3.03401 1.94574 -1.20722 0.09972 -3.02975 -3.02976 0.12396 -0.00030 -0.00030 -0.00073 -0.00009 -0.00006 -0.00009 -0.00006 -0.00026 -0.00004 -0.00004 -0.00005 -0.00005 -0.00008 0.00008 0.00012 0.00002 -0.00005 -0.00005 -0.00008 0.00008 0.00012 0.00001 -0.00008 0.00021 -0.00012 -0.00008 0.00021 -0.00012 -0.00001 0.00001 -0.00007 0.00001 0.00004 -0.00004 -0.00007 -0.00004 -0.00012 -0.00003 0.00001 -0.00005 -0.00001 0.00013 0.00017 -0.00003 0.00001 -0.00005 -0.00001 0.00013 0.00017 0.00003 -0.00001 -0.00001 -0.00006 0.00105 0.00105 -0.00128 -0.00062 -0.00002 -0.00062 -0.00002 0.00009 -0.00014 -0.00014 -0.00015 -0.00054 -0.00173 0.00038 0.00142 0.00116 -0.00015 -0.00054 -0.00173 0.00038 0.00142 0.00116 -0.00004 0.00008 -0.00006 -0.00004 0.00008 -0.00006 -0.00387 -0.00344 -0.00519 -0.00343 -0.00300 -0.00475 -0.00520 -0.00476 -0.00651 0.00341 -0.00043 0.00335 -0.00050 0.00541 0.00157 0.00341 -0.00044 0.00335 -0.00050 0.00541 0.00156 -0.00349 0.00061 0.00060 0.00470 -0.00154 -0.00155 -0.00224 0.00015 -0.00019 0.00014 -0.00019 -0.00038 0.00000 0.00001 -0.00059 -0.00080 -0.00068 0.00031 0.00145 0.00055 -0.00059 -0.00081 -0.00069 0.00032 0.00145 0.00054 -0.00034 0.00132 -0.00095 -0.00035 0.00132 -0.00094 -0.00143 -0.00059 -0.00164 -0.00059 0.00025 -0.00080 -0.00164 -0.00080 -0.00185 0.00034 0.00351 -0.00030 0.00288 0.00166 0.00484 0.00033 0.00350 -0.00030 0.00288 0.00167 0.00484 0.00023 -0.00318 -0.00318 -0.00660 -0.00049 -0.00050 -0.00352 -0.00047 -0.00021 -0.00048 -0.00021 -0.00029 -0.00013 -0.00013 -0.00073 -0.00134 -0.00241 0.00068 0.00286 0.00170 -0.00073 -0.00134 -0.00241 0.00069 0.00286 0.00170 -0.00040 0.00140 -0.00101 -0.00040 0.00140 -0.00101 -0.00530 -0.00402 -0.00684 -0.00402 -0.00274 -0.00556 -0.00684 -0.00556 -0.00838 0.00374 0.00308 0.00305 0.00238 0.00708 0.00641 0.00374 0.00307 0.00305 0.00238 0.00708 0.00641 -0.00325 -0.00257 -0.00258 -0.00189 3.57655 3.57656 2.97700 2.87464 2.07535 2.87464 2.07535 2.59227 2.06079 2.06079 2.00990 2.01967 1.84079 1.50187 2.01990 2.06701 2.00990 2.01967 1.84079 1.50187 2.01990 2.06701 1.63552 2.29083 2.35676 1.63552 2.29083 2.35676 -2.12819 2.11950 0.02915 2.11950 0.08402 -2.00634 0.02915 -2.00634 2.18649 -2.11928 1.01028 -0.09317 3.03640 1.95282 -1.20080 -2.11928 1.01028 -0.09317 3.03639 1.95282 -1.20081 0.09647 -3.03233 -3.03233 0.12206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000733 0.000147 0.008401 0.003267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.647970e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 5 5 6 3 4 4 5 7 6 8 6 9 10 1.8929 1.8929 1.5772 1.5214 1.0983 1.5214 1.0983 1.3719 1.0906 1.0906 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A16 A17 A18 1 1 1 4 4 5 2 2 2 3 3 6 3 3 6 4 4 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 7 5 7 7 3 6 8 6 8 8 6 9 9 5 10 10 115.2011 115.7952 105.6074 86.0123 115.5677 118.3337 115.2009 115.7952 105.6075 86.0118 115.5679 118.3339 93.7311 131.1744 135.0905 93.7313 131.1746 135.0902 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D18 D19 D20 D21 D22 D23 D24 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 2 2 3 3 8 8 3 3 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 6 8 2 6 8 2 6 8 6 9 6 9 6 9 5 10 5 10 5 10 4 10 4 -121.6328 121.6692 2.062 121.6689 4.9709 -114.6363 2.0618 -114.6363 125.7565 -121.6404 57.7085 -5.5126 173.8363 111.4828 -69.1683 -121.6399 57.7088 -5.5125 173.8362 111.4829 -69.1684 5.7136 -173.5921 -173.5922 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 4.247369 0.000000 1.805985 2.869202 0.000000 2.869235 1.805955 1.541704 0.000000 2.851206 3.530734 1.511535 2.087306 0.000000 3.530915 2.851014 2.087501 1.511410 1.344426 0.000000 2.348783 2.899107 1.096675 2.229847 2.206102 2.855200 0.000000 2.899101 2.348620 2.229744 1.096544 2.854925 2.205841 3.040019 0.000000 3.397181 4.548732 2.385258 3.172351 1.085051 2.234417 2.875680 3.899404 0.000000 4.548829 3.396805 3.172442 2.385023 2.234395 1.084947 3.899566 2.875303 2.837902 0.000000 4.0616207 1.4470704 1.1443481 -9.93783 -9.18020 -9.18019 -7.00577 -7.00576 -6.99225 -6.99224 -6.99186 -6.99185 -0.86227 -0.78131 -0.75737 -0.60972 -0.59772 -0.49567 -0.48651 -0.43935 -0.40489 -0.36815 -0.36109 -0.34554 -0.28420 -0.26675 -0.26134 -0.25659 -0.25617 -0.06990 -0.01769 0.02820 0.06779 0.07579 0.11365 0.15574 0.16272 0.18099 0.19609 0.25196 0.25570 0.26105 0.29115 0.30528 0.32145 0.35486 0.35672 0.39747 0.41820 0.42940 0.49006 0.54670 0.59893 0.62904 0.66787 0.68274 0.71867 0.72028 0.73872 0.78167 0.86350 0.93081 0.94061 0.99035 1.10776 1.16745 1.18610 1.34475 5.87311 5.89099 5.89617 5.89973 5.91021 5.91115 8.66694 8.68538 22.32590 22.47882 22.53036 22.70481 217.54984 217.57005 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 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 -100.70024 -100.70023 -9.97706 -9.97698 -9.93841 -9.93783 -9.18020 -9.18019 -7.00577 -7.00576 -6.99225 -6.99224 -6.99186 -6.99185 -0.86227 -0.78131 -0.75737 -0.60972 -0.59772 -0.49567 -0.48651 -0.43935 -0.40489 -0.36815 -0.36109 -0.34554 -0.28420 -0.26675 -0.26134 -0.25659 -0.25617 -0.06990 -0.01769 0.02820 0.06779 0.07579 0.11365 0.15574 0.16272 0.18099 0.19609 0.25196 0.25570 0.26105 0.29115 0.30528 0.32145 0.35486 0.35672 0.39747 0.41820 0.42940 0.49006 0.54670 0.59893 0.62904 0.66787 0.68274 0.71867 0.72028 0.73872 0.78167 0.86350 0.93081 0.94061 0.99035 1.10776 1.16745 1.18610 1.34475 5.87311 5.89099 5.89617 5.89973 5.91021 5.91115 8.66694 8.68538 22.32590 22.47882 22.53036 22.70481 217.54984 217.57005 0.39718 0.00114 0.00000 0.00000 0.00000 0.00000 -0.11145 -0.03506 0.00134 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00929 0.02277 0.02071 -0.01107 0.00972 -0.00287 0.00597 -0.00837 0.00035 -0.00333 0.00303 0.00176 0.00014 0.00015 -0.00048 0.00000 -0.00002 0.00389 -0.00765 -0.00535 -0.00274 0.00218 0.00065 -0.00172 -0.00224 -0.00466 0.00354 -0.00130 -0.00012 0.00371 0.00107 0.00175 0.00446 -0.00486 0.00003 0.00415 -0.00203 0.00605 0.00322 -0.01031 -0.01092 0.00890 -0.00256 0.00000 -0.00213 -0.00094 -0.00337 -0.01272 0.00890 0.01096 -0.00896 0.01269 0.00565 0.00186 -0.00871 0.00159 -0.00019 0.00160 0.00127 0.00118 -0.00197 -0.00305 0.07840 -0.07832 -0.00064 -0.00019 0.00012 0.00032 -1.07212 1.07114 0.67118 0.00193 0.00001 0.00000 0.00001 -0.00001 -0.31409 -0.09881 0.00381 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.02784 0.06844 0.06227 -0.03337 0.02932 -0.00869 0.01804 -0.02536 0.00108 -0.01015 0.00924 0.00535 0.00044 0.00041 -0.00146 -0.00004 -0.00006 0.01185 -0.02348 -0.01661 -0.00833 0.00660 0.00206 -0.00528 -0.00685 -0.01392 0.01063 -0.00412 -0.00052 0.01113 0.00289 0.00562 0.01317 -0.01404 0.00006 0.01222 -0.00581 0.01849 0.00941 -0.02950 -0.03182 0.02568 -0.00729 0.00009 -0.00600 -0.00272 -0.00943 -0.03621 0.02570 0.03125 -0.02535 0.03658 0.01625 0.00583 -0.02506 0.00506 -0.00069 0.00610 0.00479 0.00450 -0.00753 -0.01168 0.32254 -0.32226 -0.00217 -0.00061 0.00037 0.00112 1.30014 -1.29907 0.01160 0.00003 -0.00011 -0.00002 -0.00011 0.00007 0.51226 0.16113 -0.00651 0.00008 -0.00005 0.00001 0.00003 0.00001 -0.06146 -0.15267 -0.13927 0.07549 -0.06644 0.01994 -0.04119 0.05864 -0.00259 0.02405 -0.02182 -0.01268 -0.00111 -0.00044 0.00352 0.00035 0.00008 -0.02813 0.05728 0.04238 0.01960 -0.01535 -0.00563 0.01296 0.01642 0.03029 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0.00395 -0.01231 0.01145 0.00368 0.01099 0.00054 0.03032 -0.00588 -0.01202 0.01249 0.00204 0.00021 0.00001 0.00003 -0.00032 -0.00032 0.00032 0.00059 -0.00002 0.00087 -0.00016 -0.00001 0.00040 -0.00036 -0.00126 0.00023 0.00922 -0.00523 -0.00022 -0.01079 -0.01028 -0.05458 -0.06351 -0.02995 -0.01440 0.01773 0.08613 -0.10399 -0.01987 0.06133 -0.00511 0.04299 0.03157 0.03094 0.05296 -0.14649 -0.31200 -0.06548 0.27348 1.10590 0.10696 0.14240 0.49880 0.76423 0.66404 -0.68715 1.40485 -1.35092 1.99587 -0.23171 1.25619 1.16592 1.36196 -0.42827 0.34310 1.10597 0.10633 0.31877 0.60270 -2.04642 -0.31048 0.12734 -0.14926 -0.19452 -0.08882 0.29668 -0.26693 -0.54003 2.53638 -2.18351 1.15690 2.59355 -0.09122 0.02958 -0.09224 0.06340 -0.04344 0.03276 -0.05242 -0.02607 -0.02229 0.03150 0.00191 -0.02992 -0.01128 -0.00471 0.00000 0.00000 -0.00017 -0.00034 -0.00044 0.00017 -0.00009 -0.00012 -0.00001 0.00006 -0.00001 -0.00007 -0.00002 -0.00012 0.02982 -0.00873 -0.03395 -0.08613 0.08518 0.15293 -0.14001 0.06080 -0.00861 0.04744 0.12144 0.13797 0.01856 0.02544 0.00993 0.02628 -0.04514 0.01403 -0.02504 -0.03037 -0.03408 0.00008 -0.07647 0.10560 0.02333 -0.00573 -0.06320 0.05765 0.06557 0.04552 0.19078 0.06554 -0.10299 -0.02128 -0.06734 0.06233 -0.08312 0.01309 0.04432 -0.06441 -0.00206 -0.03329 0.06895 -0.05796 -0.04460 -0.06105 0.06216 -0.14358 0.00514 0.03114 0.00059 -0.14595 -0.97922 -0.68429 -0.43293 0.90758 -0.01276 -0.00320 0.00393 0.01232 0.01144 -0.00375 0.01099 -0.00053 0.03034 -0.00589 0.01203 -0.01249 0.00204 -0.00021 0.00003 0.00001 -0.00039 0.00023 0.00034 -0.00058 0.00073 0.00048 0.00001 0.00016 -0.00017 0.00051 -0.00016 0.00127 0.00924 0.00523 -0.00022 -0.01078 0.01026 0.05464 -0.06343 0.02993 -0.01438 0.01779 0.08633 0.10378 0.01986 0.06135 0.00505 0.04360 -0.03061 0.03092 -0.05295 -0.14645 -0.31135 0.06641 -0.27345 1.10531 -0.10758 0.14101 -0.49916 0.76314 0.66490 0.68784 1.40837 1.34997 -1.99588 -0.23315 -1.25579 1.16704 -1.36048 -0.42617 -0.34395 1.10598 -0.10592 0.31891 -0.60282 2.04747 -0.31094 -0.12903 -0.14872 0.19380 -0.08916 0.29621 0.26828 0.53981 2.53331 2.18854 1.15266 -2.59494 0.09124 0.02949 -0.09218 -0.06360 -0.04368 -0.03261 -0.05236 0.02603 -0.02234 0.03159 -0.00192 0.02992 -0.01127 0.00470 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22404 0.97394 1.01197 1.08342 0.92492 1.78909 1.79872 1.80033 0.22842 0.22782 0.22763 0.74965 0.87022 0.89142 0.68176 0.88860 0.90447 0.74383 1.22404 0.97394 1.01197 1.08342 0.92492 1.78909 1.79872 1.80033 0.22842 0.22782 0.22763 0.74967 0.87019 0.89143 0.68179 0.88856 0.90448 1.17444 0.81401 0.73719 0.71180 0.78042 0.88105 0.92527 0.03899 0.11210 0.22590 1.17444 0.81401 0.73720 0.71175 0.78044 0.88107 0.92533 0.03901 0.11205 0.22595 1.17450 0.81412 0.76949 0.46433 0.88087 0.88699 0.80563 0.13112 0.07652 0.15373 1.17450 0.81412 0.76950 0.46423 0.88091 0.88703 0.80565 0.13116 0.07649 0.15372 0.51024 0.18066 0.51029 0.18054 0.51306 0.21733 0.51310 0.21722 0.0002 -2.1530 0.0001 2.1530 -54.8241 -47.6458 -47.1733 -0.0013 2.5266 -0.0004 -4.9430 2.2352 2.7078 -0.0013 2.5266 -0.0004 0.0056 -50.5451 -0.0048 0.0014 -20.4223 -0.0003 0.0015 -12.0720 -0.0022 -3.4567 -791.6453 -341.4492 -96.9453 -0.0078 9.1064 -0.0028 0.0007 17.3094 -0.0022 -183.0799 -146.2576 -73.3106 -0.0022 10.2465 -0.0022 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 4.372050 0.000000 1.892892 2.934810 0.000000 2.934808 1.892896 1.577220 0.000000 2.899007 3.626722 1.521439 2.113917 0.000000 3.626715 2.899016 2.113910 1.521444 1.371926 0.000000 2.430656 2.947392 1.098337 2.277987 2.259934 2.885067 0.000000 2.947397 2.430662 2.277991 1.098338 2.885076 2.259942 3.080174 0.000000 3.386212 4.670884 2.385152 3.202123 1.090595 2.278351 2.943734 3.913174 0.000000 4.670878 3.386226 3.202116 2.385159 2.278348 1.090595 3.913164 2.943746 2.918248 0.000000 3.9288956 1.3677271 1.0864699 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= 83 83 83 83 83 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 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= 1378 NPrTT= 6464 LenC2= 1301 LenP2D= 4549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1074.42193979696 -1074.43784272971 -0.015902932750 -1074.48223269332 -0.044389963611 -1074.49269839542 -0.010465702094 -1074.49487220797 -0.002173812557 -1074.49489958047 -0.000027372498 -1074.49490027535 -0.000000694882 -1074.49494396539 -0.000043690035 -1074.49494401168 -0.000000046287 -1074.49494391115 0.000000100524 -1074.49494404758 -0.000000136427 -1074.49494404789 -0.000000000315 -1074.49494404792 -0.000000000023 -1074.49494404791 0.000000000007 -1074.49494405 14 1.071551831426e+03 -3.191753459275e+03 7.226582349266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 402653184 MDV= 396238204 LenX= 396238204 LenY= 396230707 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89540635e-05 -8.47068394e-01 4.90611685e-05 1 2 3 4 5 6 7 8 9 10 17 17 6 6 6 6 1 1 1 1 -0.020672430 0.009909769 0.012215120 0.020692526 0.009927709 -0.012225748 0.009117182 -0.001742145 -0.034309996 -0.009083254 -0.001688205 0.034274617 -0.021603401 -0.009457247 -0.007283923 0.021534177 -0.009407683 0.007227466 0.001962147 0.002379146 -0.001976967 -0.001977840 0.002419604 0.002055393 -0.005476504 -0.001143709 -0.000042665 0.005507398 -0.001197238 0.000066703 0.034309996 0.013138435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1074.50261121385 -1074.50277476821 -0.000163554362 -1074.50277351871 0.000001249503 -1074.50277603386 -0.000002515156 -1074.50271473318 0.000061300686 -1074.50271476299 -0.000000029809 -1074.50271475350 0.000000009485 -1074.50271481809 -0.000000064590 -1074.50271482005 -0.000000001961 -1074.50271482006 -0.000000000008 -1074.50271482006 -0.000000000002 -1074.50271482006 0.000000000001 -1074.50271482 12 1.071158264421e+03 -3.176121018910e+03 7.151427086807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 402653184 MDV= 396238204 LenX= 396238204 LenY= 396230707 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-1.19629 2.54321 0.08985 0.03627 -0.10987 -0.06943 0.02067 -0.01933 -0.05016 -0.02266 -0.02690 0.03081 -0.01034 -0.03756 -0.01112 -0.00423 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22403 0.97409 1.01232 1.08271 0.92946 1.78867 1.79866 1.79991 0.22887 0.22814 0.22796 0.73915 0.86555 0.88263 0.70897 0.90989 0.92130 0.74384 1.22403 0.97409 1.01232 1.08271 0.92946 1.78868 1.79865 1.79991 0.22887 0.22814 0.22796 0.73918 0.86552 0.88263 0.70903 0.90983 0.92130 1.17460 0.81397 0.74289 0.72045 0.74466 0.86388 0.91204 0.05769 0.10416 0.22215 1.17460 0.81397 0.74289 0.72045 0.74468 0.86386 0.91203 0.05770 0.10415 0.22215 1.17455 0.81414 0.77195 0.47823 0.88310 0.88037 0.78610 0.12682 0.07640 0.16438 1.17455 0.81414 0.77195 0.47824 0.88311 0.88035 0.78610 0.12685 0.07638 0.16438 0.50677 0.18503 0.50677 0.18503 0.50948 0.22005 0.50948 0.22005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl C C C C H H H H -0.066136 -0.066137 -0.356484 -0.356480 -0.156054 -0.156055 0.308198 0.308197 0.270476 0.270475 0.00000 8.64810749e-05 -9.88612887e-01 4.45184926e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.5128 0.0000 2.5128 -55.8867 -47.7400 -47.0944 -0.0008 2.5534 0.0002 -5.6463 2.5003 3.1460 -0.0008 2.5534 0.0002 0.0037 -52.4103 -0.0024 -0.0002 -23.1238 -0.0002 0.0005 -11.6527 -0.0014 -3.5642 -844.2924 -352.2498 -96.5426 -0.0261 6.0165 -0.0217 0.0022 14.3312 0.0014 -191.8749 -154.6781 -75.8157 -0.0015 9.3437 -0.0076 0 -1074.5027148 1.396E-9 3.099E-4 -4.1978745,1.8589366,2.3389378,-0.0005632,1.8984033,0.0001624 C01 [X(C4H4Cl2)] 0.0000865 -0.9886129 0.0000045 @ 0.000234362 -0.000147639 -0.000129850 -0.000235653 -0.000148515 0.000130617 0.000972594 -0.000024293 0.000373296 -0.000972868 -0.000027311 -0.000374216 -0.000208900 0.000176820 0.000188483 0.000209913 0.000177265 -0.000187562 -0.000281620 0.000093959 0.000052744 0.000281851 0.000093501 -0.000053675 0.000209137 -0.000097019 -0.000074084 -0.000208815 -0.000096768 0.000074247 118.9488 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000102906 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H4Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.9488 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6025.inp" -scrdir="/scratch/" chk=000102906-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 000102906 1 2 3 4 5 6 7 8 9 10 35 35 12 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 (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| 0.000988 0.000315 0.019416 0.009063 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.035130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 315.3173271359 84 184 84 31 31 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 0 118.9488 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 4.372050 0.000000 1.892891 2.934810 0.000000 2.934809 1.892896 1.577220 0.000000 2.899007 3.626722 1.521439 2.113917 0.000000 3.626716 2.899016 2.113910 1.521445 1.371926 0.000000 2.430656 2.947391 1.098337 2.277987 2.259934 2.885067 0.000000 2.947397 2.430662 2.277990 1.098338 2.885076 2.259943 3.080174 0.000000 3.386212 4.670884 2.385152 3.202123 1.090594 2.278351 2.943734 3.913174 0.000000 4.670878 3.386226 3.202116 2.385159 2.278348 1.090594 3.913163 2.943746 2.918248 0.000000 C4H4Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 118.9488 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:10ClClCCC3C3HHHH/rB:;s1;s2s3;s3;s4s5;s3;s4;s5;s6;/rC:;;;;;;;;;; 3.9288950 1.3677271 1.0864698 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= 1378 NPrTT= 6464 LenC2= 1301 LenP2D= 4549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1074.44162802881 -1074.45117889203 -0.009550863221 -1074.48466525622 -0.033486364180 -1074.49934512465 -0.014679868433 -1074.50273442646 -0.003389301809 -1074.50277322258 -0.000038796119 -1074.50277496447 -0.000001741892 -1074.50272366741 0.000051297054 -1074.50272374407 -0.000000076652 -1074.50272374446 -0.000000000391 -1074.50272374640 -0.000000001938 -1074.50272374659 -0.000000000193 -1074.50272374661 -0.000000000020 -1074.50272374662 -0.000000000007 -1074.50272375 14 1.071158306484e+03 -3.176121186384e+03 7.151428290177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 402653184 MDV= 396238068 LenX= 396238068 LenY= 396230571 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= 3570 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= 402652996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7282507. 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= 3570 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= 4.98D-15 3.03D-09 XBig12= 1.36D+02 6.05D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.98D-15 3.03D-09 XBig12= 2.98D+01 1.01D+00. 30 vectors produced by pass 2 Test12= 4.98D-15 3.03D-09 XBig12= 2.27D-01 8.25D-02. 30 vectors produced by pass 3 Test12= 4.98D-15 3.03D-09 XBig12= 2.37D-04 2.38D-03. 24 vectors produced by pass 4 Test12= 4.98D-15 3.03D-09 XBig12= 4.83D-08 3.42D-05. 3 vectors produced by pass 5 Test12= 4.98D-15 3.03D-09 XBig12= 8.19D-12 4.57D-07. 1 vectors produced by pass 6 Test12= 4.98D-15 3.03D-09 XBig12= 8.29D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 148 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.114 0.000 56.628 -1.527 0.000 38.518 147.335 0.000 92.866 -7.019 0.000 66.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT105.200S 2017-07-30T10:33:29.000+02:00 -100.69556 -100.69556 -9.98801 -9.98796 -9.95094 -9.95049 -9.17422 -9.17421 -6.99984 -6.99984 -6.98653 -6.98653 -6.98620 -6.98620 -0.85039 -0.76041 -0.74367 -0.61016 -0.60310 -0.50349 -0.48686 -0.42841 -0.40119 -0.36821 -0.35098 -0.34593 -0.28042 -0.26511 -0.26325 -0.25559 -0.25535 -0.08308 -0.04388 -0.00335 0.06272 0.06294 0.10220 0.14797 0.15185 0.18101 0.19119 0.25265 0.25831 0.26238 0.28948 0.29896 0.30998 0.34185 0.34729 0.39406 0.39418 0.42039 0.47031 0.52724 0.59917 0.63592 0.63724 0.67379 0.72071 0.72421 0.73865 0.78026 0.86012 0.92354 0.93171 0.97400 1.09543 1.15924 1.16557 1.33020 5.87666 5.89507 5.90186 5.90307 5.91566 5.91814 8.63088 8.65812 22.31703 22.47169 22.51035 22.67359 217.50317 217.53500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl C C C C H H H H -0.066123 -0.066125 -0.356507 -0.356504 -0.156048 -0.156050 0.308199 0.308198 0.270481 0.270480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl C C C C -0.066123 -0.066125 -0.048308 -0.048306 0.114433 0.114430 0.00000 5.72078849e-06 9.88616526e-01 6.60317139e-08 7.71135088e+01 2.91121286e-05 5.66284160e+01 -1.52743201e+00 2.29146944e-05 3.85182962e+01 -0.0037 -0.0033 -0.0019 4.7886 15.5957 17.5312 113.8171 208.4599 228.7387 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 113.8163 208.4596 228.7385 300.2507 406.9738 541.5020 756.6955 779.0915 873.8758 924.0102 949.5004 953.7550 1015.6318 1125.9150 1142.1518 1153.5913 1192.3324 1209.3933 1268.9256 1543.2354 3116.4446 3117.6438 3190.4569 3227.1655 7.7530 5.4333 4.4718 3.9422 6.0876 5.7321 3.8028 1.5210 3.9732 1.5376 2.6859 1.8489 1.3927 2.3280 1.4677 1.3455 1.0994 1.2230 1.9382 5.5007 1.0911 1.0866 1.0888 1.1195 0.0592 0.1391 0.1379 0.2094 0.5941 0.9903 1.2829 0.5439 1.7877 0.7735 1.4267 0.9909 0.8464 1.7387 1.1281 1.0549 0.9209 1.0540 1.8387 7.7185 6.2436 6.2226 6.5296 6.8692 3.7529 0.6718 4.1370 6.5601 11.2514 37.1234 28.2354 180.9492 18.7736 0.6948 0.7248 3.8658 1.7443 7.2944 12.4195 3.4151 42.3279 27.2350 32.4109 0.9964 0.5825 5.9000 0.4905 5.4014 17 17 6 6 6 6 1 1 1 1 0.17 0.17 0.04 -0.17 0.17 -0.04 -0.03 -0.22 -0.04 0.03 -0.22 0.04 -0.09 -0.22 -0.13 0.09 -0.22 0.13 0.03 -0.38 0.02 -0.03 -0.38 -0.02 -0.19 -0.22 -0.30 0.19 -0.22 0.30 0.19 -0.02 -0.05 -0.19 -0.02 0.05 0.11 0.03 0.10 -0.11 0.03 -0.10 0.14 0.01 0.21 -0.14 0.01 -0.21 0.17 0.17 0.02 -0.17 0.17 -0.02 0.31 0.00 0.47 -0.31 0.00 -0.47 -0.08 0.05 0.08 -0.08 -0.05 0.08 0.07 0.08 -0.27 0.07 -0.08 -0.27 0.13 0.06 0.04 0.13 -0.06 0.04 0.25 0.19 -0.36 0.25 -0.19 -0.36 0.23 0.10 0.29 0.23 -0.10 0.29 0.04 -0.10 0.04 0.04 0.10 0.04 0.11 0.11 -0.06 0.11 -0.11 -0.06 -0.20 0.14 -0.04 -0.20 -0.14 -0.04 0.21 0.15 -0.10 0.21 -0.15 -0.10 -0.45 0.32 -0.12 -0.45 -0.32 -0.12 -0.15 0.12 -0.05 0.15 0.12 0.05 0.01 -0.14 0.04 -0.01 -0.14 -0.04 0.13 -0.19 0.20 -0.13 -0.19 -0.20 -0.08 0.02 -0.02 0.08 0.02 0.02 0.31 -0.24 0.43 -0.31 -0.24 -0.43 0.13 -0.05 0.04 0.13 0.05 0.04 -0.29 -0.05 -0.20 -0.29 0.05 -0.20 -0.11 -0.08 0.05 -0.11 0.08 0.05 -0.03 -0.13 -0.21 -0.03 0.13 -0.21 0.22 -0.16 0.44 0.22 0.16 0.44 -0.04 0.01 -0.04 0.04 0.01 0.04 0.24 -0.04 0.22 -0.24 -0.04 -0.22 -0.06 0.00 -0.06 0.06 0.00 0.06 0.46 0.04 0.14 -0.46 0.04 -0.14 -0.26 0.06 -0.27 0.26 0.06 0.27 0.01 0.00 0.01 0.01 0.00 0.01 -0.09 0.07 -0.01 -0.09 -0.07 -0.01 0.08 -0.01 0.05 0.08 0.01 0.05 -0.02 0.22 -0.10 -0.02 -0.22 -0.10 -0.26 -0.05 -0.59 -0.26 0.05 -0.59 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.16 -0.14 -0.09 0.16 0.14 -0.09 -0.11 -0.22 0.14 -0.11 0.22 0.14 0.24 0.02 -0.18 0.24 -0.02 -0.18 -0.26 -0.33 -0.31 -0.26 0.33 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.08 -0.03 0.00 0.08 0.06 -0.02 0.11 -0.06 -0.02 -0.11 0.07 0.14 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