Gaussian 09 GINC-KIMIK2027 CBGUSER 000223585 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.8011999999999 0 1 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27409.inp" -scrdir="/scratch/" chk=000223585.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000223585 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 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 11 15 12 16 11 25 12 26 12 14 13 15 19 20 16 21 22 17 23 18 24 1.7468 1.7645 1.7564 1.7551 1.7573 1.7502 1.4457 1.4421 1.4372 1.4519 1.3835 0.9923 1.397 0.9926 1.583 1.5305 1.5287 1.5319 1.1104 1.109 1.5312 1.1132 1.1086 1.5471 1.1148 1.5458 1.1132 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 12 11 12 7 7 7 9 9 12 8 8 8 10 10 11 12 12 12 15 15 19 11 11 11 16 16 21 7 7 7 13 13 17 8 8 8 14 14 18 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 25 26 9 12 14 12 14 14 10 11 13 11 13 13 15 19 20 19 20 20 16 21 22 21 22 22 13 17 23 17 23 23 14 18 24 18 24 24 2 3 15 3 15 15 5 6 16 6 16 16 111.9186 111.0923 112.6445 111.3351 108.2612 105.5672 111.3811 117.0963 108.7692 105.753 108.5004 106.6645 110.9253 111.6074 112.3487 106.6569 104.5954 111.2805 110.5297 113.4642 111.8844 105.2179 104.8061 110.4456 110.6116 113.3897 112.3268 105.3677 108.4228 106.6555 104.3166 112.3979 114.4212 110.0065 108.1311 105.2725 104.3969 112.7311 114.6454 110.8356 108.7789 108.9547 110.3834 107.9744 109.3508 111.3312 108.7013 108.6589 109.679 109.1784 110.1663 110.4184 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|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|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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 15 11 11 11 16 16 16 12 12 12 25 25 25 26 26 26 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 12 12 12 8 8 8 10 10 10 11 11 11 12 12 12 19 19 19 20 20 20 11 11 11 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 8 8 8 14 14 14 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 15 15 15 12 12 12 16 16 16 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 12 14 13 17 23 10 11 13 14 18 24 7 12 14 8 11 13 8 10 13 8 10 13 8 10 13 16 21 22 16 21 22 16 21 22 15 19 20 15 19 20 15 19 20 7 17 23 7 17 23 7 17 23 8 18 24 8 18 24 8 18 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -119.6594 6.4858 120.7994 -15.2282 106.0276 -137.5552 -113.111 7.2533 123.0254 -16.9524 103.7708 -139.437 73.2593 -45.8363 -165.5695 -3.5046 -120.7485 119.5039 123.2344 -118.418 4.634 -116.24 2.1076 125.1596 5.0827 123.4303 -113.5177 -128.7047 108.8317 -7.4246 112.0561 -10.4075 -126.6638 -14.5067 -136.9703 106.7734 -128.792 108.3211 -8.2083 109.5729 -13.314 -129.8434 -13.0152 -135.9021 107.5685 17.2286 -100.4187 133.1729 138.6867 21.0393 -105.3691 -102.4494 139.9033 13.4949 19.3053 -96.6519 135.2869 139.8354 23.8782 -104.1829 -100.8393 143.2035 15.1423 48.2411 167.8762 -72.8971 166.9316 -73.4334 45.7933 -64.3165 55.3186 174.5453 53.5998 173.2109 -66.1157 171.2548 -69.1342 51.5393 -58.7148 60.8962 -178.4303 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|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|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|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-06 156 156 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 26 26 26 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= 11026 NPrTT= 51756 LenC2= 9167 LenP2D= 27655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.79D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00286 0.00546 0.00676 0.00799 0.00996 0.01263 0.02908 0.03425 0.03673 0.03885 0.04384 0.04517 0.05097 0.05258 0.05371 0.05884 0.06095 0.07003 0.07035 0.07327 0.07495 0.07914 0.08249 0.08494 0.08569 0.08820 0.08969 0.09135 0.09282 0.10998 0.11248 0.16068 0.16120 0.16435 0.16895 0.17246 0.18961 0.20323 0.20909 0.21818 0.22166 0.24524 0.25315 0.25430 0.25776 0.26447 0.27003 0.27765 0.28135 0.28632 0.28996 0.29622 0.29934 0.30454 0.30932 0.31798 0.32305 0.32344 0.32582 0.32658 0.32779 0.33017 0.35265 0.35942 0.37190 0.37566 0.39186 0.45144 0.47784 0.49151 0.49623 RFO step: Lambda=-2.26243336D-07. 1 2 3 0.00162827 0.00000159 0.00000000 0.00000263 0.00000236 0.00000236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.49008 3.53120 3.55161 3.49038 3.53233 3.54930 2.81048 2.79187 2.80942 2.79280 2.69088 1.87879 2.69133 1.87844 2.97999 2.89318 2.89383 2.92711 2.08163 2.07703 2.92687 2.08137 2.07679 2.92253 2.08963 2.92239 2.08965 1.93909 1.93963 1.91795 1.91777 1.96333 1.80207 1.90318 2.02132 1.90240 1.86551 1.96185 1.80289 1.90350 2.02143 1.90211 1.86617 1.81687 1.90165 1.92849 1.96201 1.95467 1.89865 1.81618 1.89990 1.93008 1.95957 1.95575 1.90071 1.88676 1.91130 1.86807 1.99620 1.94943 1.84798 1.88597 1.90958 1.86954 1.99508 1.95001 1.84971 1.90263 1.89472 1.93563 1.89285 1.88829 1.94882 1.90251 1.89546 1.93543 1.89411 1.88684 1.94861 -1.87662 0.31496 2.29398 -0.06884 2.11633 -2.17122 -1.88617 0.30523 2.28552 -0.05405 2.12810 -2.15751 0.95915 -1.10758 3.07219 0.95655 -1.11020 3.06884 1.55999 -2.57068 -0.44724 -2.56949 -0.41697 1.70647 -0.44625 1.70627 -2.45348 -1.52266 2.66792 0.58049 2.61113 0.51853 -1.56890 0.41447 -1.67813 2.51763 -1.53138 2.65512 0.57010 2.60421 0.50753 -1.57749 0.40717 -1.68951 2.50865 -0.21688 -2.35081 1.83385 1.83859 -0.29534 -2.39386 -2.30066 1.84859 -0.24993 -0.23016 -2.36055 1.82221 1.82159 -0.30880 -2.40923 -2.31597 1.83683 -0.26360 0.99720 3.08305 -1.11843 3.11770 -1.07964 1.00207 -1.01133 1.07452 -3.12696 0.99984 3.08452 -1.11645 3.11726 -1.08124 1.00097 -1.01049 1.07420 -3.12678 -0.00002 0.00007 -0.00004 -0.00006 -0.00005 0.00012 0.00004 -0.00002 0.00008 -0.00002 -0.00009 -0.00004 -0.00006 0.00002 -0.00001 -0.00008 -0.00003 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00000 0.00001 0.00000 0.00023 0.00031 0.00001 0.00018 0.00018 0.00017 0.00012 0.00008 0.00000 0.00009 -0.00009 0.00008 0.00008 -0.00003 -0.00015 0.00002 0.00002 0.00008 -0.00002 -0.00001 0.00012 0.00001 -0.00007 -0.00027 0.00000 -0.00034 -0.00002 -0.00011 -0.00010 0.00004 0.00011 0.00005 -0.00009 -0.00004 0.00021 -0.00003 -0.00012 -0.00016 -0.00001 0.00004 0.00007 0.00017 -0.00012 -0.00019 0.00007 0.00004 -0.00004 -0.00004 0.00015 -0.00030 -0.00026 0.00024 0.00013 0.00011 0.00006 -0.00005 -0.00017 0.00012 -0.00002 -0.00009 0.00022 -0.00002 0.00010 -0.00006 0.00009 -0.00020 0.00010 -0.00004 0.00002 0.00002 -0.00001 0.00011 -0.00010 -0.00002 0.00000 0.00000 0.00010 0.00000 -0.00008 0.00014 0.00036 0.00016 0.00041 0.00025 0.00048 -0.00023 -0.00025 -0.00037 0.00127 0.00143 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0.00041 0.00028 0.00011 0.00006 0.00001 0.00015 0.00030 0.00025 0.00040 0.00033 0.00028 0.00043 -0.00157 -0.00214 -0.00185 -0.00186 -0.00243 -0.00214 -0.00167 -0.00224 -0.00195 -0.00010 -0.00022 -0.00026 -0.00004 -0.00016 -0.00019 -0.00021 -0.00033 -0.00036 0.00115 0.00140 0.00127 0.00165 0.00190 0.00177 0.00110 0.00135 0.00122 3.49021 3.53173 3.55132 3.49023 3.53216 3.55008 2.81061 2.79200 2.80957 2.79282 2.69059 1.87873 2.69115 1.87842 2.97995 2.89299 2.89378 2.92727 2.08163 2.07702 2.92684 2.08140 2.07679 2.92233 2.08957 2.92216 2.08961 1.93889 1.93935 1.91792 1.91796 1.96349 1.80201 1.90293 2.02168 1.90226 1.86540 1.96187 1.80286 1.90302 2.02159 1.90239 1.86617 1.81673 1.90190 1.92839 1.96209 1.95454 1.89871 1.81586 1.89978 1.93025 1.95964 1.95591 1.90072 1.88684 1.91134 1.86814 1.99610 1.94936 1.84797 1.88612 1.90986 1.86948 1.99523 1.94951 1.84970 1.90263 1.89483 1.93565 1.89293 1.88807 1.94883 1.90265 1.89541 1.93554 1.89408 1.88688 1.94843 -1.87637 0.31570 2.29446 -0.06936 2.11577 -2.17173 -1.88648 0.30511 2.28518 -0.05297 2.12964 -2.15588 0.95845 -1.10858 3.07118 0.95366 -1.11319 3.06554 1.55869 -2.57188 -0.44799 -2.57041 -0.41780 1.70610 -0.44720 1.70542 -2.45387 -1.52093 2.66979 0.58232 2.61291 0.52045 -1.56702 0.41597 -1.67649 2.51922 -1.53072 2.65566 0.57046 2.60498 0.50818 -1.57702 0.40758 -1.68923 2.50876 -0.21682 -2.35081 1.83400 1.83889 -0.29509 -2.39347 -2.30032 1.84888 -0.24950 -0.23173 -2.36269 1.82036 1.81973 -0.31123 -2.41137 -2.31764 1.83459 -0.26555 0.99710 3.08282 -1.11869 3.11766 -1.07980 1.00188 -1.01154 1.07419 -3.12732 1.00099 3.08592 -1.11518 3.11891 -1.07934 1.00274 -1.00939 1.07555 -3.12556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000024 0.008282 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 11 15 12 16 11 25 12 26 12 14 13 15 19 20 16 21 22 17 23 18 24 1.8469 1.8686 1.8794 1.847 1.8692 1.8782 1.4872 1.4774 1.4867 1.4779 1.424 0.9942 1.4242 0.994 1.5769 1.531 1.5313 1.549 1.1016 1.0991 1.5488 1.1014 1.099 1.5465 1.1058 1.5465 1.1058 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 12 11 12 7 7 7 9 9 12 8 8 8 10 10 11 12 12 12 15 15 19 11 11 11 16 16 21 7 7 7 13 13 17 8 8 8 14 14 18 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 25 26 9 12 14 12 14 14 10 11 13 11 13 13 15 19 20 19 20 20 16 21 22 21 22 22 13 17 23 17 23 23 14 18 24 18 24 24 2 3 15 3 15 15 5 6 16 6 16 16 111.1018 111.1324 109.8905 109.88 112.4906 103.251 109.0441 115.813 108.9995 106.8858 112.4058 103.2982 109.0626 115.8197 108.983 106.9235 104.0993 108.9567 110.4945 112.4151 111.9945 108.7844 104.0593 108.8562 110.5854 112.2749 112.056 108.9029 108.1034 109.5092 107.0324 114.3736 111.6942 105.8816 108.0581 109.4106 107.117 114.3097 111.7276 105.9803 109.0125 108.5595 110.9036 108.4521 108.1909 111.6594 109.0058 108.6018 110.8922 108.5248 108.1077 111.6473 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 15 11 11 11 16 16 16 12 12 12 25 25 25 26 26 26 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 12 12 12 8 8 8 10 10 10 11 11 11 12 12 12 19 19 19 20 20 20 11 11 11 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 8 8 8 14 14 14 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 15 15 15 12 12 12 16 16 16 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 12 14 13 17 23 10 11 13 14 18 24 7 12 14 8 11 13 8 10 13 8 10 13 8 10 13 16 21 22 16 21 22 16 21 22 15 19 20 15 19 20 15 19 20 7 17 23 7 17 23 7 17 23 8 18 24 8 18 24 8 18 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -107.5222 18.0458 131.4351 -3.9442 121.2569 -124.4016 -108.0698 17.4886 130.9508 -3.097 121.931 -123.6163 54.955 -63.4595 176.0233 54.8065 -63.61 175.8316 89.3806 -147.2892 -25.625 -147.2208 -23.8907 97.7735 -25.5681 97.762 -140.5738 -87.2422 152.8608 33.2598 149.6065 29.7094 -89.8916 23.7474 -96.1496 144.2494 -87.7419 152.1273 32.6641 149.2102 29.0794 -90.3838 23.329 -96.8018 143.735 -12.4261 -134.6916 105.0719 105.3437 -16.9218 -137.1583 -131.8178 105.9167 -14.3198 -13.1872 -135.2496 104.4051 104.3692 -17.6932 -138.0385 -132.6952 105.2423 -15.103 57.1354 176.6456 -64.0813 178.6312 -61.8586 57.4146 -57.9449 61.5653 -179.1616 57.2865 176.73 -63.968 178.6059 -61.9506 57.3515 -57.8966 61.5469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8011999999999 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854648 0.000000 2.851185 2.847996 0.000000 8.582274 8.474297 6.973824 0.000000 8.375467 9.159784 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2.701268 2.711178 2.709302 3.534609 1.451914 3.311560 3.282305 2.425901 2.382364 3.501570 1.531238 4.140804 0.000000 1.746772 1.764486 1.756397 7.406857 7.723260 6.005340 2.398332 4.691601 3.728948 3.740034 3.312859 3.358986 2.558535 4.685927 1.547076 5.404540 0.000000 7.352080 7.753688 6.101532 1.755064 1.757304 1.750199 4.676959 2.383243 3.675213 3.588140 3.325601 3.258930 4.646275 2.561900 5.370963 1.545778 6.433234 0.000000 4.354641 2.909626 2.775329 5.729080 6.932315 5.227576 3.302485 3.118335 4.206146 2.490779 3.363703 2.191341 1.110362 4.460319 2.221273 4.369921 2.633488 5.330959 0.000000 4.875829 3.857953 4.105621 5.218953 6.203135 5.240363 3.050002 2.455679 4.405162 3.234821 3.154780 2.180779 1.108959 3.700883 2.200634 3.493247 3.432420 4.784454 1.763272 0.000000 5.715084 6.973987 5.447199 4.375164 2.832462 2.908949 3.129216 3.314068 2.388967 4.114211 2.184492 3.354235 4.461369 1.113192 4.366761 2.221991 5.379116 2.649491 5.410563 4.794084 0.000000 5.219386 6.182007 5.398756 4.876054 3.883676 4.156330 2.471981 3.044348 3.164424 4.351075 2.183160 3.136149 3.696836 1.108626 3.482165 2.205338 4.805966 3.453528 4.787910 3.734389 1.767020 0.000000 2.954216 2.863588 3.711824 6.993648 7.142380 6.208436 2.029165 4.143615 4.232534 4.367177 3.193732 3.305850 2.236400 3.975343 1.114801 4.646754 2.194617 6.030154 2.923099 2.418116 4.874376 3.643038 0.000000 7.010426 7.174538 6.330145 2.905584 2.936656 3.701161 4.177727 2.037368 4.339541 4.211396 3.322133 3.193982 3.999308 2.237268 4.665757 1.113155 6.071385 2.202863 4.896661 3.677702 2.918005 2.431480 4.949585 0.000000 3.843082 4.989204 2.536663 5.590493 5.417748 3.245554 2.630847 3.829459 0.992318 2.476944 1.988940 2.685023 3.564928 3.256968 3.342708 4.020839 3.349090 4.320913 3.953723 4.548919 3.372517 4.028430 4.360036 5.071975 0.000000 6.078608 5.674792 3.833482 3.429162 4.955585 2.666916 4.235241 2.258205 3.391834 0.992597 3.145274 1.986412 3.100694 3.856278 4.203974 3.256251 4.703881 3.240591 3.106179 3.678437 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97469 1.01049 1.09320 0.89285 1.79949 1.80318 1.78563 0.22701 0.22672 0.22849 0.88908 0.93550 0.70875 0.82464 0.91314 0.49592 0.74385 1.22400 0.97456 1.01090 1.08971 0.89735 1.79311 1.80136 1.79381 0.22781 0.22701 0.22772 0.80461 0.91059 0.81355 0.70775 0.87495 0.69458 0.74386 1.22398 0.97486 1.01010 1.09302 0.89518 1.80122 1.78527 1.80184 0.22657 0.22856 0.22681 0.91313 0.70381 0.91846 0.84580 0.53095 0.87625 0.74385 1.22399 0.97465 1.01060 1.09046 0.89464 1.79878 1.80324 1.78634 0.22720 0.22682 0.22848 0.87861 0.93509 0.71701 0.81665 0.92202 0.51978 0.74385 1.22399 0.97464 1.01068 1.09039 0.89751 1.79347 1.80265 1.79218 0.22772 0.22682 0.22785 0.80976 0.92790 0.79288 0.71016 0.90385 0.65444 0.74386 1.22397 0.97496 1.01003 1.09408 0.89475 1.80056 1.78482 1.80299 0.22660 0.22867 0.22665 0.90539 0.69768 0.93390 0.80659 0.52372 0.89093 1.13237 0.85927 0.94597 0.90754 1.03992 1.27756 1.11604 0.21425 0.39615 0.32487 1.13235 0.85931 0.94372 0.90584 1.03388 1.28411 1.11891 0.21313 0.41014 0.33442 1.13224 0.85946 0.94169 0.89366 1.25180 1.01076 1.22093 0.42051 0.21977 0.43511 1.13221 0.85953 0.93509 0.89670 1.18528 1.08361 1.22027 0.37631 0.32569 0.40861 1.17450 0.81386 0.76182 0.39853 0.81480 0.78101 0.88522 0.09276 -0.01808 0.09359 1.17451 0.81382 0.76515 0.39529 0.81193 0.76417 0.89857 0.07789 0.05783 0.11927 1.17421 0.81414 0.72212 0.65271 0.87048 0.93418 0.89578 0.09208 0.21475 0.11478 1.17421 0.81413 0.72338 0.65596 0.86574 0.93856 0.89525 0.09347 0.22937 0.10642 1.17446 0.81397 0.74500 0.50436 0.83190 0.91734 0.79431 -0.01613 0.16387 0.05720 1.17448 0.81394 0.74650 0.50895 0.83188 0.92073 0.78401 -0.00341 0.15083 0.05219 1.17456 0.81360 0.71433 0.96565 0.87307 0.84932 0.80879 0.21880 0.23048 0.23521 1.17454 0.81363 0.71346 0.96077 0.86567 0.86486 0.80563 0.22010 0.23179 0.25310 0.50130 0.21889 0.50519 0.22421 0.49900 0.21759 0.50519 0.22223 0.50825 0.19985 0.50851 0.19626 0.47208 0.16169 0.46874 0.14749 -0.4982 -2.2070 -1.4547 2.6898 -156.1191 -140.9272 -147.3786 0.1024 -3.1401 -2.5133 -7.9775 7.2144 0.7630 0.1024 -3.1401 -2.5133 -24.7472 -199.9531 9.3324 -6.1049 -85.7261 9.4510 -12.9735 -68.1331 4.7228 10.8030 -8001.2414 -998.9025 -1133.5904 39.1852 9.2467 43.2987 5.8669 18.1530 -15.5758 -1474.4791 -1452.8793 -369.1801 4.3904 20.6714 3.3222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8011999999999 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025110 0.000000 3.025363 3.040924 0.000000 8.552460 8.363469 8.417273 0.000000 8.356034 9.155536 8.406536 3.025604 0.000000 8.420475 8.415939 7.431879 3.025294 3.041800 0.000000 3.097151 4.111958 3.215042 5.792886 5.479413 5.340597 0.000000 5.800500 5.489490 5.338360 3.096894 4.111108 3.210939 3.041448 0.000000 4.882165 5.590344 3.462281 6.193491 5.470033 4.491461 2.420689 3.647099 0.000000 6.187667 5.464827 4.477650 4.895518 5.601714 3.480857 3.647534 2.419223 2.866818 0.000000 4.484575 5.053490 3.720451 5.090694 4.702243 4.031157 1.487240 2.403225 1.423951 2.543895 0.000000 5.089363 4.702697 4.024364 4.488951 5.056088 3.729224 2.402871 1.486683 2.543602 1.424192 1.576942 0.000000 4.234024 3.232261 3.267786 5.495031 6.350952 5.207585 2.450338 2.458119 3.358816 2.406701 2.497533 1.531348 0.000000 5.495950 6.353037 5.199548 4.233334 3.230449 3.264650 2.458004 2.449921 2.406470 3.358113 1.531003 2.496649 3.700863 0.000000 2.800164 2.772711 2.840711 6.075961 6.437669 5.966598 1.477396 3.130072 3.360946 3.629436 2.444731 2.428981 1.548959 3.602519 0.000000 6.075666 6.441068 5.959735 2.800053 2.771723 2.839394 3.123248 1.477884 3.630511 3.365332 2.427951 2.445120 3.599868 1.548833 3.786733 0.000000 1.846873 1.868631 1.879433 7.618266 7.855292 7.322505 2.469931 4.630318 3.984517 4.635544 3.542126 3.699725 2.601584 4.852253 1.546537 5.274478 0.000000 7.617962 7.860934 7.317881 1.847031 1.869230 1.878207 4.625265 2.468763 4.642434 3.996793 3.702031 3.546786 4.853187 2.600481 5.276086 1.546463 6.765929 0.000000 4.469255 3.087784 2.764966 6.365559 7.196098 5.723071 3.108254 3.359668 3.470722 2.445562 3.041031 2.157406 1.101550 4.418448 2.216738 4.509768 2.659746 5.670693 0.000000 4.822743 3.351986 4.178495 5.245458 6.595285 5.469043 3.282349 2.523277 4.386441 2.924719 3.388556 2.175240 1.099116 4.347425 2.209650 3.856211 3.250289 4.985684 1.789190 0.000000 6.365935 7.192813 5.710439 4.466385 3.094514 2.755102 3.361298 3.098676 2.446733 3.460905 2.155705 3.033055 4.413152 1.101413 4.509467 2.214778 5.666561 2.657718 4.969271 5.101374 0.000000 5.253145 6.604512 5.465758 4.820015 3.340229 4.169676 2.527632 3.287448 2.921487 4.386716 2.175991 3.390874 4.352347 1.098990 3.865081 2.210208 4.991246 3.244824 5.111580 5.006236 1.790299 0.000000 2.906997 2.898555 3.789898 5.937773 6.478528 6.364122 2.088661 3.303125 4.297953 4.384904 3.187639 3.080191 2.210955 4.013685 1.105782 3.893990 2.133187 5.381754 3.046425 2.383060 5.037441 4.135090 0.000000 5.931773 6.476472 6.352406 2.907905 2.898422 3.789411 3.287348 2.090193 4.380713 4.298906 3.073977 3.183541 4.003779 2.211271 3.886364 1.105794 5.373908 2.134459 5.030242 4.118173 3.048759 2.386085 3.693311 0.000000 4.513947 5.006336 2.599631 6.888015 6.410343 5.259331 2.592494 4.107162 0.994214 2.982163 1.994847 2.774918 3.173733 3.283334 3.191395 4.365409 3.473608 5.458128 3.006072 4.260156 3.423386 3.762633 4.246294 5.068755 0.000000 6.883036 6.405794 5.244485 4.529973 5.022333 2.621205 4.108256 2.589527 2.984129 0.994029 2.776153 1.994801 3.283290 3.173615 4.365276 3.197748 5.451789 3.489002 3.423041 3.763672 2.995912 4.259625 5.074912 4.250867 3.345326 0.000000 0.5148054 0.1163074 0.1162660 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= 225 225 225 225 225 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11026 NPrTT= 51756 LenC2= 8970 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.18D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 215 218 219 219 219 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3369.26262792590 -3368.76028238600 0.502345539905 -3369.41384324877 -0.653560862775 -3369.54330139054 -0.129458141773 -3369.56870054277 -0.025399152223 -3369.57354526729 -0.004844724520 -3369.57452303787 -0.000977770578 -3369.57462370979 -0.000100671925 -3369.57463662269 -0.000012912898 -3369.57480023741 -0.000163614725 -3369.57480062589 -0.000000388475 -3369.57480110421 -0.000000478316 -3369.57480154699 -0.000000442786 -3369.57480157740 -0.000000030404 -3369.57480157740 -0.000000000003 -3369.57480157762 -0.000000000219 -3369.57480157754 0.000000000075 -3369.57480158 17 3.361007132271e+03 -1.298920234310e+04 3.758067254818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96012723e-01 -8.68287082e-01 -5.72318465e-01 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 17 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022757844 -0.000997019 0.049539039 0.032323869 -0.020368853 -0.036148436 -0.013897121 0.049867470 -0.011749819 -0.025351502 -0.006340773 -0.048859769 -0.033040020 -0.014108335 0.039757189 0.007847272 0.050324903 0.007175242 -0.000444710 -0.014901707 0.010853098 0.004120659 -0.014271494 -0.010981758 -0.002646297 0.026214578 0.012042978 0.004553330 0.030298361 -0.018267872 -0.001762770 -0.005232579 -0.000349511 0.002104262 -0.006876570 0.001726483 0.005041036 -0.011054567 -0.015900964 -0.003790720 -0.007218798 0.017243677 0.010143226 -0.010358415 0.001052383 -0.010850019 -0.008073199 0.000568283 -0.014771453 -0.026493608 -0.000586776 0.014551389 -0.025309816 0.003350340 -0.001779981 0.000335768 0.006882121 -0.000594671 0.002718072 0.006273471 0.002331775 -0.001046780 -0.007836172 0.000322298 0.002720066 -0.006674813 0.004615836 0.007858496 -0.007701804 -0.004322484 0.008030425 0.006722752 0.000566052 -0.003259569 -0.002578750 0.001972901 -0.002456059 0.004449388 0.050324903 0.017358019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3369.63835042702 -3369.63845648423 -0.000106057209 -3369.63845445663 0.000002027603 -3369.63845808821 -0.000003631583 -3369.63864608588 -0.000187997674 -3369.63864650436 -0.000000418478 -3369.63864635347 0.000000150889 -3369.63864662618 -0.000000272703 -3369.63864663444 -0.000000008267 -3369.63864663488 -0.000000000442 -3369.63864663489 -0.000000000007 -3369.63864663488 0.000000000010 -3369.63864663 12 3.359262266030e+03 -1.269568436546e+04 3.611854838448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743864 -100.743740 -100.741153 -100.740926 -100.737722 -100.737567 -18.809167 -18.809022 -18.795726 -18.795561 -10.096286 -10.096145 -10.041483 -10.041427 -10.013412 -10.013282 -9.938456 -9.938404 -9.222515 -9.222397 -9.219817 -9.219584 -9.216437 -9.216282 -7.048674 -7.048567 -7.046323 -7.046089 -7.043226 -7.043071 -7.034743 -7.034605 -7.034020 -7.033904 -7.031546 -7.031451 -7.031314 -7.031224 -7.028097 -7.027940 -7.027768 -7.027616 -1.024988 -0.992747 -0.958652 -0.948998 -0.874040 -0.873550 -0.782603 -0.782508 -0.781084 -0.780894 -0.761026 -0.735893 -0.713206 -0.653988 -0.597750 -0.575082 -0.558682 -0.557652 -0.529493 -0.500399 -0.492592 -0.474184 -0.473918 -0.453486 -0.444608 -0.443244 -0.433071 -0.424437 -0.399679 -0.394655 -0.387907 -0.374865 -0.360056 -0.352120 -0.334735 -0.325959 -0.324424 -0.321528 -0.320346 -0.319064 -0.317502 -0.311168 -0.310200 -0.297514 -0.296725 -0.292415 -0.292093 -0.283914 -0.282803 -0.282215 -0.266778 -0.251814 -0.250384 -0.108817 -0.108568 -0.070023 -0.069137 -0.057618 -0.056129 0.018650 0.018812 0.051656 0.052333 0.066422 0.070977 0.091166 0.099830 0.101505 0.105980 0.117884 0.127800 0.144793 0.153065 0.163976 0.178253 0.184507 0.189815 0.224503 0.232503 0.242085 0.258229 0.272462 0.289903 0.291849 0.307585 0.320265 0.322727 0.335031 0.338944 0.343400 0.357540 0.365982 0.371456 0.377882 0.391097 0.392016 0.396681 0.418380 0.433180 0.456834 0.457336 0.464244 0.519244 0.541110 0.547283 0.549163 0.584996 0.594792 0.596478 0.601681 0.603871 0.631438 0.641971 0.646688 0.651963 0.660104 0.677545 0.691239 0.695335 0.710323 0.716854 0.719248 0.719498 0.734450 0.738358 0.753301 0.771070 0.814295 0.833913 0.851571 0.860978 0.886460 0.889927 0.915391 0.919308 0.930548 0.940547 0.957949 0.964921 0.968281 0.975496 1.000821 1.009417 1.015899 1.057433 1.084183 1.097101 1.112851 1.158805 1.165361 1.169389 1.222010 1.226464 1.256492 1.434735 1.441905 1.733685 1.756393 1.783540 1.803477 5.836799 5.836959 5.839915 5.840447 5.851266 5.858754 5.861983 5.864083 5.882281 5.883254 5.885819 5.886190 5.887280 5.889625 5.896409 5.898081 5.921260 5.923061 8.554211 8.578529 8.704522 8.715192 8.737353 8.745942 22.344997 22.395437 22.430597 22.532728 22.554512 22.559196 22.627107 22.637753 41.519429 41.533099 41.552732 41.562309 217.427428 217.456191 217.588798 217.600018 217.623460 217.632235 137.016906 137.016905 137.016916 137.016917 137.016880 137.016880 29.116147 29.116143 29.116153 29.116142 15.961116 15.961160 15.961214 15.959013 15.958899 15.958908 15.954193 15.954200 21.398409 21.398399 21.398331 21.398339 21.398291 21.398293 20.479139 20.479112 20.478627 20.478639 20.478115 20.478119 20.497215 20.497241 20.498390 20.498375 20.498040 20.498099 20.498043 20.498102 20.498060 20.498062 20.498550 20.498544 2.203066 2.485481 2.586421 2.649082 2.288837 2.315837 3.145310 3.146283 3.084291 3.073355 1.830531 1.944816 2.033916 2.000644 2.099064 1.878093 2.100604 1.801438 1.835667 1.370871 1.780733 1.669248 1.685934 1.460695 1.952529 1.964199 1.945000 2.065430 1.740718 1.717665 1.646530 1.425494 1.420476 2.238568 2.136765 2.201428 2.268885 2.344804 2.307288 2.248711 2.299609 2.368547 2.375738 2.501431 2.521426 2.532953 2.523823 2.464283 2.628183 2.564930 2.409487 2.508313 2.364479 3.016284 3.028457 2.700234 2.637036 2.624227 2.649249 2.144676 2.020821 1.990809 2.124031 2.007270 2.038012 2.124609 1.550251 1.486199 1.883550 1.582912 1.626240 2.415929 2.489104 1.980552 1.791246 1.410297 1.929123 1.939809 2.573655 1.884763 1.864977 1.945653 2.321601 2.000822 2.143564 2.148075 1.849311 1.888764 2.407934 2.122591 2.214852 2.114938 1.876326 1.892221 2.112799 2.524364 2.524601 2.193927 2.161315 1.901685 2.060509 1.986265 2.254767 1.980361 2.970454 3.041841 3.179274 3.102587 3.097308 3.214620 2.611652 2.700803 3.083580 2.615574 2.974605 2.887230 2.859328 2.919051 3.062650 3.173801 3.081008 3.140316 3.134855 3.237534 3.111081 2.684015 2.960441 2.869415 2.992127 3.062303 3.169753 2.987646 3.115732 3.070828 3.306246 3.318343 3.361447 3.150866 3.118287 3.368436 3.489978 3.457092 3.543275 2.907732 3.043652 3.051086 3.097398 3.101349 2.924649 3.383920 2.820535 3.198154 3.155330 3.327375 2.994899 3.161946 5.400007 5.190605 5.232567 5.477063 16.524093 16.523363 16.522746 16.524208 16.548857 16.550754 16.523559 16.523053 16.512011 16.511944 16.559830 16.583896 16.556110 16.569600 16.544234 16.525196 16.513786 16.512698 34.753300 34.769004 34.799067 34.804021 34.812462 34.815349 57.411663 57.406583 57.405364 57.382446 57.411649 57.398457 57.387555 57.375699 105.846915 105.848330 105.838301 105.840002 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-0.02758 -0.01838 -0.00379 0.00240 0.01397 -0.00792 -0.01825 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22396 0.97503 1.01072 1.09830 0.90548 1.80110 1.79707 1.78833 0.22714 0.22763 0.22854 0.90590 0.85290 0.73916 0.89887 0.80428 0.62556 0.74388 1.22396 0.97494 1.01100 1.09615 0.90687 1.79741 1.80088 1.78820 0.22763 0.22735 0.22865 0.85640 0.90106 0.73605 0.84385 0.89087 0.63299 0.74387 1.22397 0.97499 1.01070 1.09442 0.90850 1.80183 1.78181 1.80291 0.22720 0.22937 0.22718 0.91282 0.65207 0.92696 0.94650 0.52400 0.93533 0.74388 1.22396 0.97503 1.01072 1.09828 0.90551 1.80102 1.79489 1.79060 0.22715 0.22787 0.22829 0.90483 0.82435 0.76875 0.89744 0.76130 0.67032 0.74388 1.22396 0.97494 1.01100 1.09611 0.90694 1.79745 1.80202 1.78702 0.22763 0.22723 0.22878 0.85685 0.91591 0.72061 0.84467 0.91360 0.61010 0.74387 1.22397 0.97499 1.01071 1.09445 0.90846 1.80189 1.78271 1.80196 0.22719 0.22928 0.22727 0.91370 0.66379 0.91453 0.94709 0.54059 0.91717 1.13246 0.85921 0.95083 0.92484 1.10349 1.18168 1.10890 0.30209 0.33407 0.33796 1.13245 0.85921 0.95081 0.92461 1.09946 1.18877 1.10604 0.29886 0.34544 0.32998 1.13232 0.85939 0.94722 0.90353 1.11910 1.06566 1.26819 0.31593 0.31166 0.46803 1.13233 0.85939 0.94729 0.90353 1.12214 1.08362 1.24701 0.31953 0.32094 0.45578 1.17460 0.81380 0.75998 0.44593 0.82769 0.72591 0.88946 0.11314 0.02514 0.08683 1.17460 0.81380 0.76010 0.44520 0.82583 0.73240 0.88483 0.11333 0.02866 0.08314 1.17422 0.81412 0.72627 0.63654 0.86872 0.93012 0.89783 0.10623 0.21487 0.13916 1.17421 0.81412 0.72631 0.63617 0.86716 0.92317 0.90646 0.10367 0.19783 0.15875 1.17449 0.81399 0.74572 0.51651 0.79435 0.96143 0.77758 -0.08609 0.17940 0.04816 1.17449 0.81399 0.74573 0.51664 0.79479 0.96818 0.77013 -0.08658 0.18284 0.04488 1.17496 0.81353 0.72392 0.98319 0.87778 0.73016 0.74888 0.16239 0.21742 0.19481 1.17495 0.81353 0.72374 0.98309 0.87767 0.73177 0.74781 0.16243 0.21670 0.19524 0.50485 0.21257 0.50707 0.20784 0.50493 0.21327 0.50709 0.20748 0.50982 0.20238 0.50978 0.20225 0.47532 0.16431 0.47552 0.16389 Mulliken charges: 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 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C H H H H H H H H 0.146163 0.111860 0.075555 0.145808 0.111301 0.076370 -0.235524 -0.235643 -0.391057 -0.391545 0.137525 0.138113 -0.508070 -0.507860 0.074438 0.074897 -0.627026 -0.626932 0.282581 0.285084 0.281805 0.285430 0.287801 0.287971 0.360364 0.360591 0.00000 3.50428665e-03 -3.23472729e-01 1.43749770e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 -0.8222 0.0365 0.8230 -155.1058 -143.2011 -150.5380 -0.3448 -5.4315 -0.3367 -5.4908 6.4139 -0.9231 -0.3448 -5.4315 -0.3367 -13.6669 -2.4422 25.9784 -3.8969 5.0684 7.4143 -4.6423 -14.8678 5.7096 5.4418 -9049.8597 -1174.7229 -1226.7473 13.8686 -89.7141 15.8252 -4.0557 -106.8410 4.7494 -1612.8573 -1622.0023 -417.4750 0.1207 0.0898 -1.8341 0 -3369.6386466 3.242E-9 4.981E-5 -4.0822698,4.7685467,-0.6862769,-0.2563569,-4.0381745,-0.2503312 C01 [X(C8H8Cl6O4)] 0.0035043 -0.3234727 0.014375 @ -0.000015050 0.000005084 -0.000002501 0.000019079 -0.000027915 -0.000055207 -0.000028327 -0.000044368 0.000011332 0.000019577 0.000036442 0.000031734 0.000028784 0.000027418 -0.000047966 -0.000010134 0.000123382 -0.000040331 0.000015183 -0.000066135 0.000032650 -0.000077641 -0.000092584 -0.000045425 -0.000015910 -0.000045601 -0.000047008 0.000028943 -0.000053309 0.000052882 -0.000043370 0.000091304 -0.000023205 0.000086059 0.000135983 0.000033522 -0.000035785 0.000041647 -0.000064677 0.000059301 -0.000034659 0.000042967 -0.000012321 -0.000029593 0.000054007 0.000043542 0.000073344 -0.000089415 -0.000022254 0.000053781 0.000072453 -0.000028043 -0.000203268 0.000034700 0.000015388 -0.000004432 0.000002229 0.000000485 -0.000001494 0.000011664 0.000003443 0.000008352 0.000010161 -0.000004990 0.000003823 0.000010569 0.000019925 0.000009315 -0.000003643 0.000006356 0.000025727 0.000005807 -0.000027095 -0.000039071 0.000034483 -0.000025145 0.000006827 -0.000021784 372.8011999999999 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223585 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H8Cl6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8011999999999 0 1 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13044.inp" -scrdir="/scratch/" chk=000223585-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 000223585 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 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000089 0.055395 0.015253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.409684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.9286202943 244 536 244 95 95 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8011999999999 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025111 0.000000 3.025363 3.040924 0.000000 8.552461 8.363469 8.417273 0.000000 8.356034 9.155536 8.406536 3.025604 0.000000 8.420475 8.415938 7.431879 3.025293 3.041800 0.000000 3.097152 4.111958 3.215041 5.792886 5.479414 5.340597 0.000000 5.800500 5.489490 5.338359 3.096894 4.111108 3.210938 3.041448 0.000000 4.882165 5.590344 3.462280 6.193491 5.470033 4.491461 2.420689 3.647098 0.000000 6.187668 5.464827 4.477650 4.895518 5.601715 3.480857 3.647534 2.419223 2.866818 0.000000 4.484575 5.053490 3.720451 5.090694 4.702243 4.031156 1.487240 2.403224 1.423950 2.543895 0.000000 5.089363 4.702696 4.024363 4.488952 5.056089 3.729224 2.402871 1.486682 2.543602 1.424193 1.576941 0.000000 4.234024 3.232260 3.267785 5.495032 6.350952 5.207585 2.450337 2.458120 3.358816 2.406701 2.497533 1.531348 0.000000 5.495951 6.353038 5.199548 4.233334 3.230449 3.264650 2.458004 2.449921 2.406470 3.358114 1.531004 2.496649 3.700863 0.000000 2.800165 2.772711 2.840712 6.075961 6.437669 5.966597 1.477396 3.130072 3.360946 3.629436 2.444731 2.428980 1.548958 3.602519 0.000000 6.075667 6.441068 5.959735 2.800053 2.771723 2.839394 3.123248 1.477884 3.630511 3.365333 2.427951 2.445121 3.599868 1.548833 3.786733 0.000000 1.846872 1.868631 1.879434 7.618267 7.855292 7.322505 2.469931 4.630319 3.984517 4.635544 3.542127 3.699725 2.601584 4.852253 1.546537 5.274479 0.000000 7.617963 7.860934 7.317881 1.847031 1.869230 1.878207 4.625265 2.468763 4.642434 3.996794 3.702031 3.546786 4.853188 2.600480 5.276086 1.546463 6.765929 0.000000 4.469255 3.087784 2.764966 6.365560 7.196098 5.723071 3.108254 3.359669 3.470721 2.445562 3.041031 2.157406 1.101551 4.418448 2.216738 4.509768 2.659747 5.670693 0.000000 4.822743 3.351986 4.178495 5.245458 6.595285 5.469043 3.282349 2.523277 4.386441 2.924718 3.388556 2.175239 1.099116 4.347425 2.209650 3.856211 3.250289 4.985684 1.789190 0.000000 6.365935 7.192813 5.710439 4.466384 3.094514 2.755102 3.361298 3.098675 2.446733 3.460905 2.155704 3.033055 4.413151 1.101413 4.509467 2.214778 5.666561 2.657717 4.969271 5.101373 0.000000 5.253145 6.604512 5.465757 4.820016 3.340230 4.169676 2.527631 3.287447 2.921486 4.386716 2.175991 3.390874 4.352347 1.098990 3.865081 2.210208 4.991246 3.244825 5.111580 5.006235 1.790299 0.000000 2.906997 2.898554 3.789897 5.937773 6.478528 6.364122 2.088661 3.303125 4.297952 4.384904 3.187639 3.080190 2.210954 4.013685 1.105781 3.893991 2.133186 5.381754 3.046425 2.383060 5.037441 4.135091 0.000000 5.931773 6.476471 6.352406 2.907906 2.898423 3.789411 3.287348 2.090193 4.380713 4.298906 3.073977 3.183541 4.003780 2.211270 3.886364 1.105793 5.373908 2.134459 5.030243 4.118173 3.048759 2.386086 3.693311 0.000000 4.513946 5.006335 2.599630 6.888015 6.410343 5.259331 2.592493 4.107161 0.994214 2.982164 1.994847 2.774918 3.173732 3.283334 3.191395 4.365409 3.473608 5.458128 3.006071 4.260156 3.423387 3.762632 4.246293 5.068755 0.000000 6.883036 6.405794 5.244485 4.529972 5.022332 2.621204 4.108256 2.589526 2.984129 0.994029 2.776153 1.994801 3.283290 3.173615 4.365276 3.197748 5.451789 3.489002 3.423042 3.763672 2.995912 4.259624 5.074911 4.250867 3.345327 0.000000 C8H8Cl6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8011999999999 AuxInfo=1/0/N:13,14,15,16,12,11,17,18,1,2,3,4,5,6,10,9,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/rA:26ClClClClClClOOOOCCCCCCCCHHHHHHHH/rB:;;;;;;;;;s7s9;s8s10s11;s12;s11;s7s13;s8s14;s1s2s3s15;s4s5s6s16;s13;s13;s14;s14;s15;s16;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5148054 0.1163074 0.1162660 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= 11026 NPrTT= 51756 LenC2= 8970 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.18D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 216 218 219 219 219 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3369.32224332541 -3368.16987499261 1.152368332800 -3369.25551040552 -1.085635412908 -3369.58874404376 -0.333233638241 -3369.61986935234 -0.031125308587 -3369.63599001447 -0.016120662122 -3369.63766007138 -0.001670056916 -3369.63821644241 -0.000556371027 -3369.63837431843 -0.000157876017 -3369.63839886914 -0.000024550716 -3369.63840067632 -0.000001807177 -3369.63848998489 -0.000089308569 -3369.63849055512 -0.000000570230 -3369.63849047009 0.000000085030 -3369.63849060206 -0.000000131973 -3369.63849060671 -0.000000004646 -3369.63849060693 -0.000000000224 -3369.63849060699 -0.000000000056 -3369.63849060696 0.000000000031 -3369.63849061 19 3.359262776425e+03 -1.269568542071e+04 3.611855533381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274465. IVT= 200530 IEndB= 200530 NGot= 939524096 MDV= 492602572 LenX= 492602572 LenY= 492542595 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= 29890 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454082103. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.75D-14 1.23D-09 XBig12= 2.11D+02 2.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.75D-14 1.23D-09 XBig12= 4.51D+01 6.93D-01. 78 vectors produced by pass 2 Test12= 1.75D-14 1.23D-09 XBig12= 5.71D-01 8.67D-02. 78 vectors produced by pass 3 Test12= 1.75D-14 1.23D-09 XBig12= 1.20D-03 3.08D-03. 76 vectors produced by pass 4 Test12= 1.75D-14 1.23D-09 XBig12= 7.46D-07 7.04D-05. 16 vectors produced by pass 5 Test12= 1.75D-14 1.23D-09 XBig12= 8.64D-11 9.62D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.23D-09 XBig12= 2.12D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.453 -2.555 144.253 -9.287 0.641 146.300 232.707 -6.632 289.769 -23.816 -0.213 288.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2035.200S Sun Dec 3 10:18:34 2017 -100.74384 -100.74377 -100.74114 -100.74092 -100.73772 -100.73756 -18.80915 -18.80899 -18.79572 -18.79557 -10.09628 -10.09615 -10.04148 -10.04142 -10.01340 -10.01327 -9.93845 -9.93840 -9.22249 -9.22242 -9.21980 -9.21958 -9.21644 -9.21627 -7.04865 -7.04859 -7.04631 -7.04609 -7.04323 -7.04306 -7.03472 -7.03463 -7.03400 -7.03393 -7.03153 -7.03144 -7.03131 -7.03122 -7.02810 -7.02793 -7.02777 -7.02760 -1.02498 -0.99274 -0.95865 -0.94900 -0.87404 -0.87355 -0.78259 -0.78251 -0.78108 -0.78089 -0.76102 -0.73589 -0.71320 -0.65399 -0.59775 -0.57508 -0.55868 -0.55765 -0.52949 -0.50039 -0.49259 -0.47417 -0.47391 -0.45348 -0.44461 -0.44324 -0.43307 -0.42443 -0.39968 -0.39465 -0.38791 -0.37486 -0.36005 -0.35212 -0.33473 -0.32595 -0.32442 -0.32152 -0.32034 -0.31906 -0.31750 -0.31116 -0.31020 -0.29751 -0.29672 -0.29240 -0.29208 -0.28391 -0.28280 -0.28221 -0.26676 -0.25181 -0.25038 -0.10881 -0.10857 -0.07002 -0.06913 -0.05762 -0.05613 0.01865 0.01882 0.05171 0.05234 0.06642 0.07098 0.09120 0.09984 0.10151 0.10599 0.11788 0.12780 0.14480 0.15308 0.16397 0.17826 0.18451 0.18983 0.22450 0.23250 0.24208 0.25832 0.27247 0.28990 0.29187 0.30759 0.32028 0.32277 0.33505 0.33894 0.34339 0.35752 0.36598 0.37144 0.37791 0.39113 0.39203 0.39668 0.41838 0.43319 0.45692 0.45734 0.46426 0.51923 0.54113 0.54728 0.54915 0.58498 0.59479 0.59648 0.60167 0.60389 0.63143 0.64197 0.64669 0.65195 0.66010 0.67755 0.69123 0.69532 0.71030 0.71686 0.71925 0.71949 0.73445 0.73836 0.75331 0.77108 0.81430 0.83393 0.85156 0.86097 0.88646 0.88993 0.91539 0.91930 0.93054 0.94055 0.95796 0.96493 0.96829 0.97549 1.00079 1.00940 1.01590 1.05744 1.08419 1.09711 1.11285 1.15881 1.16536 1.16939 1.22200 1.22646 1.25650 1.43474 1.44191 1.73371 1.75639 1.78353 1.80350 5.83680 5.83694 5.83991 5.84043 5.85126 5.85876 5.86197 5.86407 5.88227 5.88325 5.88582 5.88619 5.88728 5.88962 5.89642 5.89808 5.92124 5.92306 8.55421 8.57853 8.70452 8.71518 8.73735 8.74594 22.34500 22.39544 22.43060 22.53273 22.55451 22.55920 22.62711 22.63776 41.51942 41.53311 41.55275 41.56231 217.42743 217.45620 217.58880 217.60002 217.62346 217.63224 1-A. Mulliken charges: 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 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C H H H H H H H H 0.146246 0.111841 0.075503 0.145841 0.111267 0.076418 -0.235746 -0.235785 -0.391033 -0.391540 0.137573 0.138146 -0.508326 -0.508021 0.075220 0.075210 -0.627231 -0.626943 0.282571 0.285076 0.281825 0.285434 0.287653 0.287851 0.360358 0.360590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C 0.146246 0.111841 0.075503 0.145841 0.111267 0.076418 -0.235746 -0.235785 -0.030675 -0.030950 0.137573 0.138146 0.059322 0.059238 0.362873 0.363062 -0.627231 -0.626943 0.00000 -4.61238085e-03 -3.10818855e-01 9.11396947e-02 1.75453246e+02 -2.55537421e+00 1.44252572e+02 -9.28715696e+00 6.40550585e-01 1.46300430e+02 -7.3318 -3.8251 -0.0023 0.0008 0.0014 6.0058 15.6666 42.1947 53.7613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3330 42.1901 53.7449 65.6320 84.8137 90.3779 126.4539 147.6194 169.9127 190.0526 196.4872 228.0078 232.2758 248.6313 263.3820 265.4140 276.3996 302.6064 311.0576 326.9865 344.7914 363.3640 367.3959 408.8275 455.8821 460.3954 514.7881 515.8648 534.6107 567.6295 619.9832 637.9999 683.4909 688.4546 721.9710 722.8098 737.8763 745.3382 797.3186 816.6658 885.2610 887.8789 985.3926 1002.8072 1018.4042 1051.7809 1052.3477 1074.1791 1087.4560 1096.0905 1100.3077 1178.8456 1190.3029 1204.6137 1275.2545 1282.1910 1287.1511 1302.3654 1322.9778 1330.2405 1351.1990 1372.5636 1452.0012 1455.3465 3036.4162 3036.9333 3058.3693 3059.5596 3132.3941 3134.2225 3507.1407 3514.8869 12.4698 27.0744 12.2088 14.3927 7.8137 10.6598 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