Gaussian 09 GINC-KIMIK2035 CBGUSER 000142297 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.5707 0 1 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12689.inp" -scrdir="/scratch/" chk=000142297.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142297 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27 1.7781 1.5389 1.5463 1.5464 1.5467 1.3716 1.3716 1.0963 1.0954 1.0965 1.0955 1.0963 1.0965 1.0974 1.0964 1.0964 1.3949 1.0828 1.3949 1.0845 1.3949 1.4912 1.3949 1.0861 1.0868 1.0952 1.0952 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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 9 9 26 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 11 24 24 10 25 25 9 26 27 26 27 27 110.2393 110.2393 113.6248 108.9396 106.8109 106.8063 118.2914 118.2609 123.4477 111.1831 112.2655 111.0322 106.9356 107.717 107.4748 112.2504 111.1814 111.0352 106.9524 107.4603 107.7296 110.7493 112.0249 112.0291 106.4525 106.4405 108.8392 118.2741 124.1472 117.5786 118.2835 122.9149 118.8016 119.9996 120.0134 119.987 119.9924 120.0167 119.9909 120.0026 120.7229 119.2744 110.7099 108.0521 108.1051 111.2766 111.3971 107.1399 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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 8 8 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 12 11 12 11 24 11 24 10 25 10 25 1 26 27 1 26 27 9 25 9 25 -119.9984 59.9986 119.6941 -60.3089 -0.1492 179.8478 177.4908 -62.7575 57.5784 -61.4226 58.3292 178.6651 53.602 173.3538 -66.3103 62.6786 -177.5596 -57.6306 -58.4081 61.3538 -178.7172 -173.4356 -53.6738 66.2552 -179.9352 -61.252 61.3941 -58.1594 60.5237 -176.8302 58.2922 176.9754 -60.3785 179.9908 -0.1166 -0.0061 179.8865 -179.9894 0.0348 0.0075 -179.9684 0.0046 179.9941 -179.8951 0.0944 -0.0075 -179.9735 179.9694 0.0034 -0.0049 179.9141 -179.9945 -0.0754 -89.9945 149.8237 30.3344 89.995 -30.1868 -149.6761 0.0064 -179.9138 179.9724 0.0522 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-06 148 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5324 LenP2D= 18096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.74D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00236 0.00268 0.00549 0.00690 0.01638 0.01718 0.02155 0.02157 0.02163 0.02210 0.02301 0.02365 0.02445 0.04355 0.05009 0.05274 0.05377 0.05405 0.05518 0.05524 0.05603 0.05907 0.06489 0.07287 0.13632 0.14663 0.15475 0.15628 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16088 0.16146 0.16491 0.16788 0.17970 0.21467 0.22047 0.22489 0.23494 0.24955 0.26969 0.27973 0.28403 0.30669 0.32896 0.33726 0.34014 0.34075 0.34080 0.34087 0.34096 0.34152 0.34220 0.34258 0.34301 0.34450 0.34701 0.35186 0.35322 0.35405 0.36360 0.42628 0.43687 0.45682 0.46520 0.49841 0.51039 RFO step: Lambda=-8.19571655D-08. 1 2 0.00076126 0.00000072 0.00000073 0.00000031 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 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 3.64822 2.92382 2.94551 2.94636 2.92964 2.67334 2.69016 2.09046 2.08748 2.08908 2.08764 2.09030 2.08870 2.08868 2.09003 2.08943 2.68398 2.06917 2.66527 2.07154 2.67573 2.83029 2.66761 2.07052 2.07189 2.07709 2.07734 1.90853 1.90545 1.96294 1.90800 1.88931 1.88895 2.14366 2.08928 2.05025 1.92241 1.95057 1.93488 1.88212 1.88967 1.88215 1.95080 1.92179 1.93461 1.88206 1.88223 1.89035 1.91147 1.95109 1.95142 1.87647 1.87808 1.89238 2.12736 2.09386 2.06194 2.11834 2.09119 2.07366 2.08371 2.09823 2.10124 2.09875 2.09082 2.09362 2.08796 2.09334 2.10187 1.94755 1.80471 1.80048 1.97789 1.98095 1.93624 -2.10376 1.03914 2.09267 -1.04761 -0.00427 3.13863 -3.12585 -1.03406 1.06622 -1.04067 1.05112 -3.13178 1.01336 3.10515 -1.07775 1.03906 3.13051 -1.06130 -1.04802 1.04343 3.13480 -3.10227 -1.01082 1.08055 -3.14023 -1.06242 1.06294 -1.02968 1.04813 -3.10969 1.03651 3.11431 -1.04351 -3.13787 -0.00437 0.00244 3.13594 3.13817 -0.00412 -0.00218 3.13871 -0.00034 -3.13693 -3.13398 0.01261 -0.00017 3.14113 -3.14107 0.00023 -0.00209 3.13397 3.13449 -0.01264 -1.52946 2.72504 0.49585 1.61719 -0.41150 -2.64069 0.00235 -3.13368 -3.13896 0.00820 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00008 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00005 -0.00003 -0.00002 0.00000 0.00010 0.00008 0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 0.00014 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00007 -0.00005 0.00007 -0.00002 0.00004 0.00003 0.00013 0.00000 -0.00013 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00006 -0.00009 0.00003 0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00011 0.00016 0.00017 -0.00016 -0.00015 -0.00007 -0.00008 -0.00010 0.00002 0.00000 -0.00003 -0.00005 0.00025 0.00025 0.00023 0.00013 0.00013 0.00012 0.00018 0.00018 0.00016 -0.00015 -0.00015 -0.00014 -0.00003 -0.00003 -0.00002 -0.00008 -0.00008 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 -0.00005 -0.00009 -0.00005 -0.00004 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00023 -0.00040 -0.00004 -0.00023 -0.00040 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00006 0.00000 0.00001 0.00005 0.00007 0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00008 -0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00021 -0.00017 0.00013 0.00013 0.00017 -0.00001 -0.00001 0.00002 0.00000 0.00008 0.00005 -0.00007 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00005 0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00007 -0.00002 -0.00002 0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00010 0.00019 0.00001 -0.00017 -0.00002 -0.00006 -0.00027 -0.00003 -0.00027 -0.00003 -0.00024 0.00000 0.00010 0.00007 0.00012 -0.00010 -0.00013 -0.00009 0.00025 0.00022 0.00027 -0.00003 -0.00004 -0.00003 0.00007 0.00006 0.00007 -0.00026 -0.00027 -0.00026 -0.00021 -0.00021 -0.00022 -0.00029 -0.00029 -0.00030 0.00003 0.00003 0.00002 0.00020 0.00012 -0.00004 -0.00012 -0.00015 -0.00014 0.00008 0.00009 -0.00007 -0.00011 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00014 0.00003 0.00017 0.00007 0.00228 0.00209 0.00234 0.00225 0.00205 0.00231 -0.00010 0.00001 -0.00008 0.00002 -0.00048 0.00012 -0.00002 -0.00001 0.00005 0.00017 0.00013 0.00003 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00007 0.00002 0.00012 0.00010 0.00000 0.00004 0.00001 0.00001 -0.00011 -0.00026 -0.00010 0.00011 0.00017 0.00021 0.00012 -0.00001 -0.00011 -0.00002 0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00004 0.00004 -0.00005 0.00007 -0.00008 0.00001 0.00006 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00005 -0.00004 0.00000 0.00020 0.00035 0.00018 -0.00033 -0.00018 -0.00013 -0.00035 -0.00013 -0.00026 -0.00004 -0.00028 -0.00005 0.00035 0.00032 0.00035 0.00003 0.00000 0.00003 0.00043 0.00040 0.00043 -0.00018 -0.00019 -0.00017 0.00005 0.00003 0.00005 -0.00033 -0.00035 -0.00033 -0.00027 -0.00025 -0.00030 -0.00036 -0.00034 -0.00039 -0.00002 0.00000 -0.00005 0.00017 0.00011 -0.00005 -0.00010 -0.00014 -0.00013 0.00007 0.00008 -0.00004 -0.00008 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00011 0.00002 0.00015 0.00006 0.00205 0.00169 0.00231 0.00201 0.00165 0.00227 -0.00008 0.00001 -0.00006 0.00002 3.64775 2.92394 2.94549 2.94635 2.92969 2.67351 2.69029 2.09048 2.08750 2.08910 2.08767 2.09033 2.08872 2.08867 2.09004 2.08945 2.68400 2.06922 2.66526 2.07161 2.67574 2.83041 2.66771 2.07052 2.07193 2.07711 2.07735 1.90842 1.90519 1.96284 1.90811 1.88948 1.88916 2.14378 2.08927 2.05014 1.92240 1.95060 1.93491 1.88209 1.88966 1.88213 1.95078 1.92180 1.93464 1.88205 1.88222 1.89034 1.91142 1.95109 1.95144 1.87651 1.87812 1.89232 2.12743 2.09378 2.06195 2.11840 2.09114 2.07364 2.08367 2.09828 2.10122 2.09872 2.09083 2.09364 2.08801 2.09330 2.10186 1.94775 1.80506 1.80066 1.97756 1.98078 1.93612 -2.10411 1.03902 2.09241 -1.04765 -0.00455 3.13858 -3.12550 -1.03374 1.06657 -1.04064 1.05112 -3.13175 1.01379 3.10556 -1.07732 1.03888 3.13032 -1.06147 -1.04798 1.04346 3.13486 -3.10261 -1.01117 1.08023 -3.14050 -1.06267 1.06264 -1.03003 1.04779 -3.11008 1.03649 3.11431 -1.04356 -3.13770 -0.00425 0.00239 3.13584 3.13803 -0.00425 -0.00211 3.13880 -0.00038 -3.13702 -3.13397 0.01258 -0.00018 3.14110 -3.14110 0.00019 -0.00198 3.13399 3.13464 -0.01258 -1.52740 2.72673 0.49816 1.61920 -0.40985 -2.63842 0.00227 -3.13368 -3.13902 0.00822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.004734 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.780459e-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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27 1.9306 1.5472 1.5587 1.5591 1.5503 1.4147 1.4236 1.1062 1.1046 1.1055 1.1047 1.1061 1.1053 1.1053 1.106 1.1057 1.4203 1.095 1.4104 1.0962 1.4159 1.4977 1.4116 1.0957 1.0964 1.0991 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 9 9 26 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 11 24 24 10 25 25 9 26 27 26 27 27 109.3507 109.174 112.4682 109.3202 108.2493 108.2291 122.8224 119.7067 117.4708 110.146 111.7591 110.8604 107.8377 108.2703 107.8391 111.7727 110.1102 110.8451 107.834 107.8438 108.3089 109.5194 111.789 111.808 107.514 107.6059 108.4252 121.8887 119.9693 118.1404 121.3717 119.8164 118.8119 119.3875 120.2198 120.392 120.2495 119.7949 119.9556 119.6314 119.9398 120.428 111.5864 103.4024 103.1598 113.3248 113.5001 110.9384 -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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 8 8 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 7 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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 0 167.5707 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.796469 0.000000 4.655219 1.538883 0.000000 7.039365 1.546261 2.530896 0.000000 6.414136 1.546401 2.531011 2.516837 0.000000 5.756643 1.546706 2.582280 2.483263 2.483303 0.000000 3.487793 2.500044 1.371596 3.568624 3.566475 2.816587 0.000000 5.183582 2.499651 1.371600 3.037686 3.040475 3.844125 2.415862 0.000000 2.694585 3.781793 2.374812 4.719964 4.718459 4.208961 1.394935 2.789622 0.000000 4.686914 3.781561 2.374890 4.332483 4.334588 4.955805 2.789797 1.394886 2.415992 0.000000 3.487402 4.280949 2.742066 5.029451 5.029682 5.101787 2.416023 2.415895 1.394853 1.394856 0.000000 1.778150 4.999208 3.746061 5.969905 5.967237 5.066730 2.500078 4.280799 1.491177 3.781499 2.499676 0.000000 7.880448 2.194947 3.493291 1.096271 2.780036 2.674269 4.459289 4.064373 5.699449 5.396053 6.090919 6.885040 0.000000 7.472176 2.207800 2.826795 1.095406 2.770839 3.464546 4.060865 2.807760 5.021812 4.075676 5.027780 6.392972 1.761062 0.000000 6.974905 2.193205 2.767513 1.096478 3.484510 2.778532 3.516297 3.334914 4.566274 4.428110 4.946973 5.695390 1.770783 1.767348 0.000000 6.871357 2.207793 2.826097 2.771310 1.095478 3.464619 4.058070 2.809862 5.019300 4.076833 5.026842 6.389371 3.127486 2.574208 3.783189 0.000000 7.310517 2.195068 3.493421 2.779491 1.096295 2.674854 4.457843 4.066263 5.698438 5.397618 6.091173 6.883085 2.592639 3.125769 3.795291 1.761331 0.000000 5.841746 2.193360 2.768091 3.484505 1.096469 2.778125 3.512779 3.339978 4.564004 4.432408 4.948007 5.690861 3.795482 3.783110 4.346542 1.767235 1.770937 0.000000 6.787214 2.190724 3.528234 2.705288 2.706385 1.097402 3.907865 4.674197 5.302009 5.889687 6.149725 6.151888 2.430257 3.698438 3.122832 3.699697 2.432062 3.123809 0.000000 5.699299 2.205991 2.875923 2.743692 3.466077 1.096434 2.791108 4.170154 4.096679 5.136469 5.106747 4.779576 3.005159 3.789089 2.587871 4.352528 3.695415 3.800161 1.757275 0.000000 5.152237 2.206053 2.877075 3.465991 2.742543 1.096447 2.791120 4.172406 4.097477 5.138937 5.108606 4.779501 3.694336 4.352386 3.801039 3.787947 3.004238 2.586157 1.757148 1.783470 0.000000 3.502793 2.747347 2.172763 3.859262 3.854430 2.426800 1.082762 3.412627 2.125258 3.871861 3.380227 2.662820 4.570569 4.579111 3.742488 4.574263 4.566895 3.733868 3.497871 2.222288 2.218718 0.000000 6.220170 2.726128 2.161963 2.911106 2.915730 4.243287 3.406479 1.084517 3.873969 2.139984 3.390459 5.365127 3.831063 2.330217 3.414117 2.335359 3.834143 3.421634 4.881141 4.690315 4.692671 4.325955 0.000000 5.476372 4.652424 3.363598 5.033133 5.035996 5.936666 3.875945 2.154354 3.400202 1.086148 2.154053 4.652152 6.076544 4.568421 5.161528 4.570544 6.078677 5.167167 6.816088 6.150894 6.153612 4.957947 2.460750 0.000000 3.554332 5.367671 3.828797 6.076684 6.076383 6.156345 3.405727 3.395863 2.162328 2.146926 1.086793 2.718957 7.149213 6.020422 5.941016 6.018892 7.149008 5.941142 7.216094 6.111805 6.113371 4.278267 4.277880 2.469226 0.000000 2.359694 5.834519 4.485510 6.654954 6.844042 6.015546 3.364651 4.788153 2.146681 4.026797 2.656244 1.095179 7.624132 6.980333 6.285553 7.163782 7.795036 6.627310 7.103456 5.657678 5.817530 3.648893 5.848751 4.725432 2.471108 0.000000 2.360452 5.025308 4.003070 5.928528 6.139742 4.796224 2.659508 4.790321 2.148206 4.526629 3.365046 1.095226 6.752358 6.506896 5.539898 6.703308 6.944604 5.924037 5.833626 4.321864 4.528320 2.417023 5.857800 5.470249 3.703092 1.762361 0.000000 1.4084236 0.4529420 0.3886728 -9.90268 -9.90092 -9.89811 -9.89659 -9.87914 -9.87827 -9.87753 -9.16433 -6.98991 -6.97603 -6.97602 -0.80959 -0.78399 -0.74140 -0.69339 -0.67336 -0.62256 -0.61671 -0.60397 -0.55924 -0.53566 -0.49001 -0.46155 -0.43582 -0.41010 -0.40090 -0.39393 -0.39015 -0.38555 -0.37932 -0.36583 -0.35030 -0.33331 -0.32674 -0.32103 -0.31943 -0.31686 -0.28820 -0.27919 -0.27585 -0.25012 -0.24777 -0.22784 -0.22012 -0.04767 -0.03068 0.03098 0.07423 0.09023 0.09978 0.11620 0.11903 0.12270 0.12626 0.12747 0.14427 0.15090 0.15269 0.15832 0.16812 0.17183 0.18029 0.18278 0.19246 0.21276 0.21405 0.22898 0.23318 0.24345 0.24829 0.25586 0.27448 0.27994 0.28392 0.28917 0.29355 0.30879 0.32270 0.32933 0.33848 0.34271 0.35618 0.38020 0.38792 0.39170 0.39554 0.40057 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.68355 -9.94469 -9.91436 -9.91252 -9.90466 -9.90268 -9.90092 -9.89811 -9.89659 -9.87914 -9.87827 -9.87753 -9.16433 -6.98991 -6.97603 -6.97602 -0.80959 -0.78399 -0.74140 -0.69339 -0.67336 -0.62256 -0.61671 -0.60397 -0.55924 -0.53566 -0.49001 -0.46155 -0.43582 -0.41010 -0.40090 -0.39393 -0.39015 -0.38555 -0.37932 -0.36583 -0.35030 -0.33331 -0.32674 -0.32103 -0.31943 -0.31686 -0.28820 -0.27919 -0.27585 -0.25012 -0.24777 -0.22784 -0.22012 -0.04767 -0.03068 0.03098 0.07423 0.09023 0.09978 0.11620 0.11903 0.12270 0.12626 0.12747 0.14427 0.15090 0.15269 0.15832 0.16812 0.17183 0.18029 0.18278 0.19246 0.21276 0.21405 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-0.05919 0.82055 0.10025 0.52068 0.76313 1.38197 -1.25144 1.02747 0.90529 -0.60203 0.01094 0.13216 -0.45574 -0.35270 -0.19616 0.99042 0.27202 0.03550 -0.78887 -0.29353 0.09046 -0.07610 -0.21641 0.01719 0.03383 0.01672 -0.04802 -0.02728 0.04360 0.00097 -0.14603 -0.02241 -0.03022 -0.04631 0.02956 -0.03026 -0.00014 0.00420 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|27 H 1S|2S 0.74381 1.22406 0.97370 1.01219 1.08044 0.92243 1.80000 1.80034 1.78838 0.22785 0.22775 0.22843 0.88506 0.89031 0.74179 0.91439 0.91212 0.64077 1.17436 0.81395 0.72580 0.50722 0.85912 0.86013 0.85719 0.03599 0.02051 0.00442 1.17434 0.81381 0.75871 0.35875 0.91975 0.92950 0.77060 -0.20097 -0.23643 0.17459 1.17425 0.81424 0.72684 0.69271 0.89970 0.91528 0.89786 0.20150 0.20378 0.19121 1.17425 0.81424 0.72679 0.69297 0.91307 0.92485 0.87511 0.22289 0.22474 0.14685 1.17424 0.81421 0.72483 0.71442 0.92443 0.87148 0.91954 0.25689 0.15073 0.22417 1.17429 0.81384 0.74915 0.56747 0.92847 0.94855 0.78452 0.07221 0.25572 0.25350 1.17429 0.81399 0.75114 0.52957 0.93993 0.93544 0.78235 0.17272 0.09694 0.23306 1.17434 0.81390 0.75600 0.34298 0.91183 0.91680 0.78375 -0.20152 -0.20317 0.19775 1.17438 0.81406 0.75482 0.52052 0.92498 0.94088 0.76001 -0.03311 0.16748 0.23728 1.17435 0.81402 0.75288 0.53718 0.93959 0.91935 0.77753 0.17719 0.06105 0.23656 1.17426 0.81406 0.72103 0.89294 0.92167 0.94220 0.81200 0.19401 0.25734 0.11828 0.51498 0.27143 0.51718 0.26676 0.51445 0.26125 0.51713 0.26727 0.51497 0.27213 0.51416 0.25787 0.51499 0.25790 0.51589 0.26620 0.51555 0.26111 0.52204 0.20765 0.52148 0.22821 0.52141 0.24782 0.52007 0.23667 0.51387 0.21656 0.51421 0.21698 -1.5810 0.7979 -1.4204 2.2702 -81.2494 -76.9130 -82.3713 4.1777 -5.9163 3.2605 -1.0715 3.2649 -2.1934 4.1777 -5.9163 3.2605 -70.0633 54.2799 -15.9616 -20.1427 30.1325 -22.2209 -14.1488 7.5570 -3.9937 4.6513 -2806.7217 -840.8210 -354.2839 180.5345 -110.6420 105.7213 32.9583 -43.4411 15.3703 -609.6484 -520.0039 -208.1006 21.3237 -25.2491 23.8866 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 0 167.5707 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.996236 0.000000 4.844827 1.547221 0.000000 7.247218 1.558698 2.534094 0.000000 6.580481 1.559149 2.531690 2.543337 0.000000 5.931163 1.550300 2.575017 2.519207 2.519251 0.000000 3.617977 2.601542 1.414672 3.655743 3.648892 2.916716 0.000000 5.345377 2.569723 1.423573 3.084834 3.085767 3.901158 2.426079 0.000000 2.845661 3.911851 2.478189 4.831430 4.822650 4.334849 1.420301 2.822246 0.000000 4.868242 3.878883 2.471087 4.400461 4.397414 5.044730 2.810857 1.410401 2.444192 0.000000 3.670061 4.409468 2.862635 5.131338 5.123589 5.224753 2.448637 2.447026 1.415933 1.411641 0.000000 1.930558 5.130357 3.842095 6.087758 6.080064 5.201405 2.530174 4.319921 1.497726 3.819826 2.528599 0.000000 8.106875 2.200226 3.500789 1.106223 2.779890 2.740436 4.576744 4.105659 5.836534 5.460860 6.204096 7.039406 0.000000 7.627095 2.219537 2.794044 1.104644 2.808667 3.501405 4.084216 2.795112 5.058720 4.069670 5.049232 6.436441 1.786787 0.000000 7.200653 2.208810 2.795800 1.105494 3.516210 2.781757 3.610188 3.418302 4.698468 4.541039 5.086407 5.827256 1.792378 1.786213 0.000000 6.979004 2.220172 2.793527 2.807583 1.104729 3.501611 4.079894 2.798109 5.052441 4.068525 5.043581 6.431331 3.144121 2.620666 3.830259 0.000000 7.511862 2.200100 3.498741 2.780737 1.106138 2.738648 4.570271 4.106954 5.828467 5.458846 6.197500 7.031566 2.558258 3.147734 3.797228 1.786745 0.000000 5.995983 2.208865 2.790126 3.515829 1.105294 2.782793 3.596648 3.417073 4.680848 4.533062 5.070300 5.811708 3.797199 3.829948 4.380269 1.786175 1.792584 0.000000 6.965339 2.184065 3.523227 2.735866 2.739043 1.105283 4.014684 4.734791 5.434503 5.979648 6.276041 6.297130 2.490865 3.751364 3.111973 3.753110 2.492447 3.118594 0.000000 5.868586 2.213495 2.860574 2.779482 3.504824 1.105996 2.871316 4.212462 4.206664 5.212383 5.216299 4.901375 3.095121 3.813224 2.584063 4.386525 3.761850 3.812253 1.783434 0.000000 5.289847 2.213490 2.860954 3.504447 2.777317 1.105676 2.868731 4.214381 4.203265 5.212747 5.214021 4.898848 3.761909 4.385954 3.812307 3.812361 3.089375 2.583105 1.784225 1.794092 0.000000 3.610741 2.822293 2.178945 3.938326 3.926600 2.514205 1.094959 3.427371 2.164055 3.905547 3.429530 2.710590 4.693382 4.606529 3.813476 4.597905 4.681958 3.791840 3.596834 2.295185 2.285310 0.000000 6.389791 2.763435 2.186345 2.925121 2.933487 4.277873 3.426128 1.096211 3.918287 2.163596 3.431296 5.415991 3.824307 2.297699 3.472048 2.309934 3.832083 3.481589 4.915744 4.714968 4.719143 4.345422 0.000000 5.673177 4.743295 3.458448 5.090051 5.089094 6.023542 3.906492 2.173814 3.438301 1.095670 2.176658 4.702688 6.120940 4.551711 5.271895 4.552701 6.120989 5.267272 6.900759 6.227660 6.228995 5.001216 2.483159 0.000000 3.733680 5.505808 3.959011 6.190147 6.178593 6.288786 3.444083 3.442432 2.180950 2.182317 1.096395 2.742277 7.273324 6.052761 6.095939 6.043120 7.263312 6.073011 7.352263 6.232449 6.227612 4.333614 4.336037 2.514030 0.000000 2.432875 6.013923 4.632879 6.838953 6.980647 6.197537 3.435310 4.864610 2.180582 4.089354 2.696181 1.099149 7.842385 7.082020 6.506762 7.225554 7.965991 6.759049 7.296511 5.844021 5.965111 3.738681 5.938006 4.794719 2.484064 0.000000 2.429361 5.177998 4.110306 6.083739 6.275141 4.952894 2.715414 4.857869 2.182802 4.593081 3.421002 1.099281 6.954298 6.592484 5.703620 6.777012 7.121855 6.049049 6.004365 4.472884 4.659967 2.484769 5.936919 5.547489 3.748358 1.811114 0.000000 1.3430090 0.4295765 0.3686016 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5303 LenP2D= 17953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.48D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -887.263013185885 -887.352001665994 -0.088988480109 -887.530278498438 -0.178276832443 -887.524619071762 0.005659426676 -887.536146681533 -0.011527609771 -887.536912587039 -0.000765905506 -887.536923371960 -0.000010784921 -887.536924922937 -0.000001550976 -887.536951648160 -0.000026725224 -887.536951903590 -0.000000255430 -887.536951799328 0.000000104262 -887.536952003014 -0.000000203686 -887.536952005684 -0.000000002670 -887.536952005750 -0.000000000066 -887.536952005784 -0.000000000034 -887.536952005775 0.000000000009 -887.536952006 16 8.847260987582e+02 -3.634008347282e+03 1.087358909870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22015984e-01 3.13935689e-01 -5.58841791e-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 27 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021660666 -0.019798662 0.037408655 -0.012863535 -0.006916930 0.000048114 -0.057390745 -0.036566191 0.000459350 0.000412421 0.003260832 -0.002043483 0.001154611 0.002308660 0.003095175 0.001194013 -0.000097877 0.000075847 0.026554161 -0.003715317 -0.004252923 0.010611290 0.029226197 0.004503787 0.013168905 -0.003930223 -0.006603236 0.001021082 0.013302553 0.002851067 0.007731285 0.009272889 0.000336361 -0.010645480 0.012912899 -0.036011687 -0.005270044 -0.003826423 0.001177658 0.000192175 0.006672351 0.001479095 0.002691264 -0.000690450 -0.005627755 0.000082405 0.006738538 0.001081370 -0.005482944 -0.003336381 -0.001329120 0.003864388 -0.002552447 0.004081639 -0.005889408 0.000873733 0.000805174 0.003461061 -0.001220289 -0.005457203 0.004605833 -0.002902926 0.003501698 -0.004929172 -0.005601251 -0.000413333 -0.007092185 0.001089408 0.000916176 0.001264320 0.006611387 0.001006250 0.006753768 0.001153835 -0.000516450 0.004401438 0.002669884 0.000117269 -0.001261573 -0.004937801 -0.000689495 0.057390745 0.011985849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.553554919216 -887.553589037131 -0.000034117914 -887.553589002700 0.000000034430 -887.553589114988 -0.000000112288 -887.553589136549 -0.000000021560 -887.553589138754 -0.000000002205 -887.553589138799 -0.000000000045 -887.553589138815 -0.000000000016 -887.553589138817 -0.000000000003 -887.553589139 9 8.838748365692e+02 -3.599467244237e+03 1.070617490662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 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 -100.673146 -9.955126 -9.924383 -9.923376 -9.917704 -9.911353 -9.911034 -9.908850 -9.907998 -9.886219 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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 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 -100.67315 -9.95513 -9.92438 -9.92338 -9.91770 -9.91135 -9.91103 -9.90885 -9.90800 -9.88622 -9.88598 -9.88526 -9.15162 -6.97736 -6.96382 -6.96375 -0.79278 -0.75758 -0.73608 -0.68761 -0.67089 -0.62338 -0.61762 -0.60569 -0.55900 -0.53372 -0.48926 -0.46025 -0.43149 -0.41238 -0.40066 -0.39286 -0.38827 -0.37752 -0.36599 -0.36507 -0.34928 -0.33655 -0.33078 -0.32141 -0.31690 -0.31459 -0.29147 -0.28503 -0.28119 -0.24476 -0.24173 -0.22750 -0.22072 -0.06890 -0.03978 -0.00063 0.07034 0.08231 0.09518 0.11023 0.11160 0.11603 0.11970 0.12351 0.13986 0.14502 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-0.00190 0.06757 0.02322 0.04769 0.12559 -0.08964 0.51096 -0.96881 0.40531 0.14320 -1.23858 -0.65516 -0.14911 -0.14391 -0.04813 0.79019 0.17450 0.55575 0.88826 -0.64017 -0.33141 -1.10734 1.55962 -1.09903 -0.12374 -0.07726 -0.50448 -0.49488 0.52027 0.87431 -0.23257 0.23734 -0.70668 -0.13723 0.08669 -0.05319 -0.20892 -0.03800 0.04321 0.03179 -0.05109 -0.03129 0.04511 0.04504 -0.12206 -0.01814 -0.00873 0.04275 0.03991 -0.02223 -0.00720 0.00768 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|27 H 1S|2S 0.74384 1.22403 0.97405 1.01253 1.07905 0.93417 1.79946 1.79916 1.78854 0.22842 0.22837 0.22914 0.87207 0.86910 0.73467 0.94372 0.92767 0.71037 1.17439 0.81397 0.72508 0.51880 0.84721 0.86021 0.85493 0.04658 0.02146 0.00851 1.17444 0.81388 0.75641 0.41916 0.90704 0.90553 0.75394 -0.19732 -0.22219 0.18212 1.17428 0.81426 0.72578 0.70024 0.89391 0.90933 0.89265 0.19709 0.20192 0.18868 1.17428 0.81427 0.72572 0.70068 0.90902 0.92080 0.86628 0.21868 0.22367 0.14304 1.17426 0.81424 0.72350 0.71755 0.92131 0.86601 0.91636 0.24536 0.14577 0.22323 1.17437 0.81388 0.74826 0.60858 0.91226 0.93643 0.76936 0.07686 0.24764 0.26143 1.17438 0.81402 0.75234 0.55493 0.93037 0.91709 0.76542 0.16007 0.09140 0.24274 1.17438 0.81399 0.75613 0.36303 0.89817 0.90659 0.78734 -0.21689 -0.22150 0.19721 1.17440 0.81410 0.75401 0.53099 0.91314 0.93435 0.76111 -0.02603 0.15482 0.24010 1.17440 0.81405 0.75341 0.56276 0.93385 0.91068 0.76408 0.17019 0.06704 0.23621 1.17445 0.81403 0.72707 0.89331 0.91102 0.92363 0.75613 0.18893 0.24342 0.15319 0.51084 0.27923 0.51320 0.27196 0.51058 0.26712 0.51312 0.27232 0.51091 0.28006 0.51030 0.26314 0.51120 0.26898 0.51156 0.27323 0.51127 0.26739 0.51758 0.22696 0.51748 0.25058 0.51621 0.25722 0.51532 0.24560 0.51107 0.22470 0.51109 0.22198 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 27 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H -0.098352 0.128869 0.506975 -0.698149 -0.696439 -0.747589 -0.549062 -0.402756 0.541561 -0.250995 -0.386686 -0.785187 0.209930 0.214839 0.222300 0.214568 0.209034 0.226559 0.219817 0.215210 0.221335 0.255459 0.231942 0.226577 0.239082 0.264226 0.266933 0.00000 -8.60574450e-01 4.56855462e-01 -6.52222888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1874 1.1612 -1.6578 2.9801 -82.4852 -77.4240 -82.8949 5.8182 -7.0269 3.6999 -1.5505 3.5107 -1.9602 5.8182 -7.0269 3.6999 -83.8330 59.7639 -16.7619 -23.3887 36.8679 -26.6364 -16.7458 8.4390 -4.7309 6.1600 -2977.7206 -881.9303 -368.6070 219.4594 -136.3769 124.8141 42.0987 -51.7940 23.9666 -650.2525 -549.6667 -217.3270 28.3301 -29.9514 28.5286 0 -887.5535891 4.87E-9 3.056E-5 -1.1527501,2.6101177,-1.4573677,4.3257211,-5.2243516,2.7508022 C01 [X(C11H15Cl1)] -0.8605745 0.4568555 -0.6522229 @ -0.000028314 0.000004689 -0.000031487 -0.000084202 -0.000023706 -0.000007970 -0.000120367 -0.000063786 -0.000001746 0.000033063 0.000019925 -0.000005355 0.000030179 0.000022937 -0.000000582 0.000017294 -0.000020944 -0.000012412 0.000106337 0.000018482 0.000014617 0.000074972 0.000061774 0.000007027 -0.000006907 -0.000010028 -0.000014124 -0.000045072 0.000021223 0.000018274 0.000008778 -0.000009337 -0.000020164 0.000058721 -0.000064809 0.000086037 0.000000261 0.000001912 -0.000005745 0.000000797 0.000006783 -0.000009550 0.000003763 -0.000000869 -0.000008966 -0.000001746 0.000012901 -0.000006678 -0.000010065 0.000000634 -0.000011035 -0.000007822 -0.000001395 -0.000002819 0.000005218 0.000008430 -0.000005877 0.000008115 -0.000002385 -0.000004013 0.000002284 -0.000004164 -0.000004894 -0.000010670 -0.000016909 0.000001442 -0.000027045 0.000009497 0.000002538 -0.000003655 -0.000002420 0.000003493 0.000011583 -0.000002832 0.000008799 -0.000013563 0.000016651 0.000016229 -0.000001937 0.000017744 -0.000005038 167.5707 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000142297 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16536.inp" -scrdir="/scratch/" chk=000142297-Freq.chk nprocshared=8 mem=21GB #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 000142297 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000343 0.000080 0.033386 0.013596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.4213666305 158 360 158 49 49 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 27 27 27 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 0 167.5707 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.996236 0.000000 4.844827 1.547221 0.000000 7.247217 1.558699 2.534094 0.000000 6.580482 1.559149 2.531689 2.543337 0.000000 5.931163 1.550299 2.575017 2.519207 2.519251 0.000000 3.617977 2.601543 1.414672 3.655743 3.648892 2.916717 0.000000 5.345377 2.569723 1.423572 3.084834 3.085767 3.901158 2.426078 0.000000 2.845660 3.911851 2.478189 4.831429 4.822650 4.334849 1.420301 2.822246 0.000000 4.868242 3.878883 2.471086 4.400460 4.397413 5.044730 2.810856 1.410401 2.444192 0.000000 3.670060 4.409468 2.862636 5.131338 5.123590 5.224753 2.448637 2.447027 1.415933 1.411641 0.000000 1.930557 5.130356 3.842095 6.087757 6.080064 5.201405 2.530173 4.319920 1.497725 3.819825 2.528598 0.000000 8.106875 2.200226 3.500789 1.106223 2.779889 2.740437 4.576745 4.105658 5.836535 5.460860 6.204096 7.039406 0.000000 7.627095 2.219537 2.794043 1.104644 2.808666 3.501405 4.084216 2.795111 5.058720 4.069670 5.049233 6.436441 1.786787 0.000000 7.200653 2.208811 2.795800 1.105493 3.516209 2.781757 3.610189 3.418301 4.698468 4.541039 5.086407 5.827256 1.792377 1.786213 0.000000 6.979004 2.220172 2.793527 2.807583 1.104729 3.501611 4.079894 2.798109 5.052441 4.068525 5.043581 6.431330 3.144120 2.620665 3.830259 0.000000 7.511862 2.200100 3.498740 2.780737 1.106138 2.738648 4.570271 4.106954 5.828467 5.458845 6.197501 7.031565 2.558258 3.147734 3.797227 1.786745 0.000000 5.995983 2.208864 2.790125 3.515828 1.105294 2.782792 3.596648 3.417073 4.680848 4.533061 5.070300 5.811708 3.797198 3.829947 4.380268 1.786174 1.792583 0.000000 6.965339 2.184066 3.523228 2.735866 2.739043 1.105284 4.014684 4.734791 5.434503 5.979648 6.276041 6.297130 2.490866 3.751364 3.111973 3.753110 2.492448 3.118595 0.000000 5.868586 2.213495 2.860574 2.779482 3.504825 1.105996 2.871316 4.212462 4.206664 5.212383 5.216300 4.901375 3.095122 3.813224 2.584063 4.386525 3.761850 3.812253 1.783434 0.000000 5.289847 2.213489 2.860953 3.504447 2.777317 1.105676 2.868730 4.214380 4.203264 5.212746 5.214021 4.898847 3.761909 4.385953 3.812306 3.812360 3.089374 2.583105 1.784225 1.794091 0.000000 3.610741 2.822292 2.178946 3.938326 3.926600 2.514205 1.094960 3.427371 2.164055 3.905547 3.429531 2.710590 4.693382 4.606529 3.813476 4.597905 4.681958 3.791840 3.596834 2.295185 2.285309 0.000000 6.389792 2.763435 2.186345 2.925121 2.933487 4.277873 3.426128 1.096212 3.918288 2.163596 3.431297 5.415991 3.824307 2.297699 3.472048 2.309934 3.832084 3.481589 4.915745 4.714969 4.719143 4.345422 0.000000 5.673176 4.743295 3.458447 5.090050 5.089094 6.023542 3.906492 2.173814 3.438301 1.095671 2.176658 4.702688 6.120940 4.551711 5.271895 4.552700 6.120989 5.267272 6.900759 6.227660 6.228994 5.001216 2.483158 0.000000 3.733679 5.505808 3.959011 6.190147 6.178593 6.288786 3.444083 3.442433 2.180950 2.182318 1.096395 2.742277 7.273324 6.052761 6.095939 6.043120 7.263312 6.073011 7.352264 6.232449 6.227611 4.333615 4.336038 2.514030 0.000000 2.432875 6.013922 4.632879 6.838952 6.980647 6.197537 3.435309 4.864610 2.180581 4.089354 2.696180 1.099149 7.842385 7.082019 6.506762 7.225554 7.965990 6.759049 7.296511 5.844021 5.965110 3.738681 5.938006 4.794718 2.484063 0.000000 2.429361 5.177997 4.110307 6.083738 6.275141 4.952894 2.715414 4.857869 2.182802 4.593080 3.421002 1.099281 6.954298 6.592483 5.703621 6.777013 7.121856 6.049049 6.004365 4.472884 4.659967 2.484769 5.936920 5.547489 3.748358 1.811114 0.000000 C11H15Cl 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 0 167.5707 AuxInfo=1/0/N:4,5,6,10,11,8,7,12,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ClCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3430093 0.4295765 0.3686016 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= 5671 NPrTT= 27791 LenC2= 5303 LenP2D= 17953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.48D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -887.302062641768 -887.378516257496 -0.076453615728 -887.547665434258 -0.169149176761 -887.544047084605 0.003618349652 -887.552441931649 -0.008394847044 -887.553549543354 -0.001107611705 -887.553577955575 -0.000028412221 -887.553582129031 -0.000004173456 -887.553589973955 -0.000007844923 -887.553590177608 -0.000000203653 -887.553590117405 0.000000060203 -887.553590244346 -0.000000126941 -887.553590249941 -0.000000005595 -887.553590250076 -0.000000000136 -887.553590250067 0.000000000010 -887.553590250095 -0.000000000028 -887.553590250 16 8.838749686645e+02 -3.599467401209e+03 1.070617475664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.72D+02 8.50D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 5.63D+01 1.41D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 1.41D-01 4.59D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 4.35D-05 7.66D-04. 39 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 4.24D-09 4.80D-06. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 2.51D-13 5.53D-08. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 1.96D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.700 -2.815 127.960 -2.149 3.213 90.761 276.053 -14.530 241.181 -6.363 11.811 151.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.500S 2017-07-17T22:50:37.000+02:00 -100.67316 -9.95513 -9.92438 -9.92337 -9.91771 -9.91135 -9.91103 -9.90884 -9.90800 -9.88622 -9.88597 -9.88525 -9.15163 -6.97737 -6.96383 -6.96376 -0.79278 -0.75758 -0.73608 -0.68761 -0.67090 -0.62337 -0.61762 -0.60569 -0.55901 -0.53373 -0.48925 -0.46024 -0.43149 -0.41238 -0.40066 -0.39285 -0.38827 -0.37753 -0.36600 -0.36507 -0.34927 -0.33655 -0.33077 -0.32141 -0.31690 -0.31458 -0.29146 -0.28504 -0.28118 -0.24477 -0.24173 -0.22750 -0.22073 -0.06891 -0.03979 -0.00064 0.07035 0.08231 0.09520 0.11024 0.11161 0.11603 0.11970 0.12351 0.13986 0.14502 0.14655 0.15561 0.16245 0.16529 0.17245 0.17394 0.18382 0.20569 0.20854 0.21773 0.22696 0.23405 0.24831 0.25316 0.26467 0.27151 0.27864 0.28048 0.29046 0.30070 0.31586 0.32572 0.33462 0.33723 0.34973 0.37411 0.37567 0.38614 0.39017 0.39476 0.39771 0.40196 0.42863 0.43447 0.44057 0.45358 0.45723 0.46884 0.49155 0.50610 0.51515 0.54021 0.58062 0.60116 0.61346 0.63038 0.64922 0.65894 0.67559 0.71868 0.72251 0.73964 0.76724 0.81275 0.85318 0.89192 0.92969 0.94339 0.94983 0.96297 0.99190 1.01606 1.04993 1.05434 1.07620 1.08109 1.09551 1.12077 1.13751 1.14362 1.15193 1.16711 1.17663 1.19955 1.25627 1.25997 1.28405 1.31541 1.44519 1.49726 5.91722 5.91892 5.93767 8.66340 22.31802 22.52860 22.54661 22.60186 22.60562 22.62910 22.63445 22.66834 22.70781 22.71575 22.79098 217.53456 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 27 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H -0.098338 0.129155 0.506640 -0.698162 -0.696494 -0.747557 -0.548987 -0.402748 0.541584 -0.251033 -0.386674 -0.785213 0.209927 0.214829 0.222297 0.214549 0.209038 0.226549 0.219805 0.215188 0.221336 0.255500 0.231944 0.226595 0.239095 0.264237 0.266937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.098338 0.129155 0.506640 -0.051109 -0.046358 -0.091229 -0.293487 -0.170803 0.541584 -0.024437 -0.147579 -0.254039 0.00000 -9.37068589e-01 3.99859156e-01 -5.80182515e-01 1.63700149e+02 -2.81484088e+00 1.27960302e+02 -2.14933852e+00 3.21285219e+00 9.07613411e+01 -6.5404 -0.0027 -0.0023 0.0008 6.3393 11.2346 31.0561 39.0830 103.6564 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 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|A|A|A 30.5752 38.8576 103.6545 126.9163 186.3470 196.7775 246.3838 251.6903 283.3632 311.1438 313.3199 337.0999 356.5242 379.7284 442.3642 463.1037 520.4937 538.2272 566.2161 664.0346 686.6343 710.1074 804.8220 816.0565 886.5813 911.7812 921.6654 923.3682 926.8862 932.4908 942.6634 985.8770 991.0787 1020.3910 1025.8584 1090.5129 1108.3215 1134.4400 1189.2983 1205.2964 1213.4783 1225.1968 1242.5474 1285.8302 1314.3549 1375.9241 1377.4262 1382.9576 1405.5512 1430.7700 1459.6157 1461.5756 1464.4665 1465.7936 1476.6822 1486.2985 1488.2779 1497.8179 1594.2504 1613.1853 2972.6000 2973.5947 2978.7065 3064.2481 3068.0700 3069.1935 3070.1580 3077.2123 3078.7885 3080.9173 3122.8637 3134.5205 3145.2735 3148.4059 3156.9103 3.2038 6.0078 6.3806 2.8655 2.4831 1.1214 1.3617 2.2412 2.8879 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