Gaussian 09 GINC-KIMIK2030 CBGUSER 000187652 EM64L-G09RevD.01 11-Oct-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 251.02519999999987 0 1 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31493.inp" -scrdir="/scratch/" chk=000187652.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 000187652 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R28 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15 15 14 16 7 27 10 8 10 20 10 11 24 8 9 17 18 19 21 22 23 12 13 14 25 15 26 16 16 28 1.7177 1.7125 1.4463 0.9734 1.2192 1.4838 1.4191 1.026 1.425 1.4247 1.0229 1.5446 1.5204 1.1149 1.1162 1.1147 1.0966 1.098 1.0982 1.4129 1.4098 1.3933 1.0887 1.3919 1.0983 1.3984 1.4004 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 10 10 11 3 3 3 8 8 9 5 5 5 7 7 18 7 7 7 21 21 22 4 4 5 6 6 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 10 20 20 11 24 24 8 9 17 9 17 17 7 18 19 18 19 19 21 22 23 22 23 23 5 6 6 12 13 13 14 25 25 15 26 26 12 16 16 16 28 28 14 15 15 111.3622 116.491 112.3332 119.1188 124.8548 118.8641 115.8524 103.441 111.2169 106.6425 112.1964 111.3004 111.6172 111.6844 109.9453 107.0014 110.1376 110.3558 107.5878 111.9014 111.8072 111.5956 107.2775 106.6957 107.2651 122.6808 123.4734 113.7372 116.8733 122.8537 120.2657 118.7906 121.4081 119.8012 119.9084 120.2084 119.8828 119.1293 119.7897 121.081 120.0437 120.122 119.8343 120.2653 119.8245 119.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 10 10 10 20 20 20 8 8 20 20 11 11 24 24 10 10 24 24 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 1 1 12 12 13 13 28 28 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 17 7 18 19 7 18 19 4 6 4 6 4 5 4 5 12 13 12 13 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 14 25 14 25 15 26 15 26 1 16 1 16 16 28 16 28 2 15 2 15 2 14 2 14 -160.9737 -40.347 81.5581 -86.2134 36.3635 152.921 56.2101 178.787 -64.6555 -15.3029 168.3664 -155.086 28.5833 -2.6533 173.6441 -174.8111 1.4863 -176.5431 4.4314 -4.1735 176.801 -56.5453 -179.0122 62.3462 -176.5045 61.0285 -57.6131 57.6115 -64.8555 176.5029 66.944 -53.4294 -173.5741 -177.7344 61.8922 -58.2525 -52.0231 -172.3965 67.4588 -178.8051 1.1228 0.2471 -179.8251 178.7966 -1.4224 -0.197 179.584 179.9033 -0.1239 -0.0257 179.947 0.0201 179.979 -179.7616 0.1973 -0.0279 179.922 179.9995 -0.0505 -179.9463 0.1035 0.0946 -179.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6812 LenP2D= 21757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.36D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00304 0.00383 0.00513 0.00941 0.01205 0.01349 0.01372 0.01446 0.01781 0.01962 0.02040 0.02077 0.02098 0.02115 0.02125 0.02145 0.02151 0.04411 0.04514 0.05162 0.05267 0.05341 0.05623 0.05659 0.07761 0.09241 0.12579 0.15359 0.15834 0.15926 0.15999 0.16002 0.16008 0.16016 0.16065 0.16238 0.17425 0.19965 0.20770 0.21899 0.22373 0.22989 0.23759 0.24579 0.24841 0.25005 0.25180 0.26362 0.28560 0.29844 0.30692 0.32063 0.32134 0.32176 0.33661 0.33896 0.33951 0.34128 0.34213 0.34495 0.34519 0.34949 0.36936 0.39324 0.41035 0.41505 0.42259 0.42966 0.43536 0.43902 0.44640 0.45697 0.45989 0.50104 0.52749 0.57917 0.90168 RFO step: Lambda=-3.86421194D-08. 1 2 0.00099980 0.00000086 0.00000079 0.00000012 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 R28 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 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 3.42858 3.42524 2.81094 1.86948 2.39857 2.76714 2.62422 1.93285 2.67037 2.67529 1.93136 2.90507 2.90008 2.09928 2.08410 2.09464 2.09023 2.08742 2.08919 2.68669 2.68838 2.65697 2.07047 2.66094 2.06124 2.66381 2.66513 2.06742 1.91388 2.12555 2.00754 2.14315 2.22527 2.04270 2.01497 1.81398 1.94719 1.90238 1.96337 1.90263 1.93014 1.92941 1.87977 1.92674 1.93596 1.89647 1.89539 1.94212 1.92754 1.93242 1.88999 1.87658 1.89348 2.14803 2.16164 1.97351 2.04563 2.15656 2.08099 2.09985 2.10810 2.07524 2.08600 2.08422 2.11296 2.06001 2.11833 2.10485 2.11643 2.09005 2.07671 2.12378 2.08115 2.07826 -3.11932 -0.99946 1.13701 -2.21221 -0.09461 1.97209 0.80624 2.92384 -1.29264 -0.00267 -3.14031 -3.01147 0.13407 0.03929 -3.10629 -3.07715 0.06046 -3.13640 0.00687 -0.01962 3.12365 -0.92852 -3.01250 1.18839 -3.03755 1.16165 -0.92064 1.09815 -0.98583 -3.06812 1.11608 -0.98351 -3.08113 -3.13637 1.04722 -1.05040 -1.00438 -3.10397 1.08160 -3.13865 0.00280 0.00134 -3.14040 3.13763 -0.00864 -0.00225 3.13466 3.14158 0.00062 0.00013 -3.14083 0.00125 3.14132 -3.13559 0.00449 -0.00072 3.14061 3.14023 -0.00164 -3.14115 0.00070 0.00194 -3.13939 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00001 -0.00005 0.00005 0.00004 -0.00003 0.00000 -0.00009 0.00013 0.00002 0.00000 -0.00011 -0.00003 -0.00006 -0.00001 0.00003 0.00002 -0.00001 0.00006 -0.00007 0.00007 -0.00005 0.00001 0.00004 -0.00013 0.00007 -0.00004 0.00010 -0.00001 0.00015 -0.00006 0.00011 0.00007 -0.00017 -0.00008 0.00003 -0.00005 -0.00002 0.00006 0.00005 0.00002 -0.00006 -0.00011 0.00015 -0.00015 0.00015 -0.00001 0.00015 0.00006 -0.00007 -0.00010 -0.00005 -0.00006 0.00010 -0.00003 -0.00008 -0.00005 0.00013 -0.00024 0.00008 0.00016 0.00009 -0.00025 0.00016 -0.00013 0.00002 0.00011 -0.00021 0.00004 0.00017 0.00002 -0.00014 0.00012 0.00115 0.00109 0.00115 0.00022 0.00037 0.00046 0.00097 0.00113 0.00122 -0.00025 0.00017 -0.00109 -0.00067 0.00003 -0.00040 -0.00063 -0.00106 0.00032 0.00031 0.00097 0.00097 -0.00047 -0.00051 -0.00068 -0.00044 -0.00048 -0.00066 -0.00054 -0.00058 -0.00075 -0.00116 -0.00117 -0.00124 -0.00125 -0.00126 -0.00134 -0.00116 -0.00116 -0.00124 0.00010 0.00022 0.00010 0.00022 -0.00003 -0.00014 -0.00003 -0.00014 -0.00005 -0.00008 -0.00017 -0.00020 -0.00006 0.00001 0.00006 0.00013 -0.00005 -0.00004 -0.00002 -0.00001 0.00009 0.00008 0.00002 0.00001 -0.00007 -0.00007 -0.00003 0.00002 -0.00005 0.00002 0.00014 -0.00003 0.00003 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00008 0.00003 0.00003 -0.00005 -0.00011 0.00003 0.00001 0.00004 0.00005 -0.00006 -0.00006 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00003 -0.00003 -0.00009 0.00012 0.00003 -0.00003 0.00000 0.00006 0.00001 -0.00007 -0.00005 0.00005 0.00001 0.00006 -0.00001 -0.00005 0.00007 0.00002 -0.00009 0.00000 0.00003 -0.00003 0.00066 0.00075 0.00069 0.00025 0.00034 0.00029 0.00061 0.00070 0.00065 -0.00005 -0.00031 -0.00044 -0.00070 -0.00051 -0.00025 -0.00061 -0.00034 0.00011 0.00022 0.00021 0.00031 -0.00029 -0.00036 -0.00027 -0.00042 -0.00048 -0.00040 -0.00027 -0.00033 -0.00025 -0.00103 -0.00099 -0.00105 -0.00093 -0.00089 -0.00095 -0.00105 -0.00101 -0.00106 0.00006 0.00006 -0.00004 -0.00004 -0.00008 0.00010 0.00003 0.00021 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00018 -0.00015 -0.00005 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00006 0.00011 -0.00002 -0.00006 0.00017 -0.00001 0.00002 -0.00010 -0.00003 -0.00003 0.00000 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00009 -0.00004 -0.00001 0.00003 -0.00011 0.00008 -0.00003 0.00010 0.00004 0.00014 -0.00005 0.00010 0.00009 -0.00018 -0.00006 0.00011 -0.00002 0.00001 0.00001 -0.00005 0.00005 -0.00005 -0.00007 0.00020 -0.00021 0.00008 0.00000 0.00019 0.00006 -0.00013 -0.00011 -0.00002 -0.00010 0.00001 0.00009 -0.00005 -0.00008 0.00013 -0.00018 0.00009 0.00009 0.00004 -0.00020 0.00016 -0.00008 0.00001 0.00007 -0.00014 0.00006 0.00008 0.00002 -0.00011 0.00009 0.00181 0.00185 0.00184 0.00047 0.00071 0.00075 0.00159 0.00183 0.00186 -0.00031 -0.00015 -0.00152 -0.00137 -0.00048 -0.00064 -0.00124 -0.00140 0.00043 0.00053 0.00117 0.00128 -0.00076 -0.00086 -0.00096 -0.00086 -0.00096 -0.00106 -0.00081 -0.00091 -0.00100 -0.00220 -0.00215 -0.00229 -0.00219 -0.00215 -0.00228 -0.00221 -0.00216 -0.00230 0.00016 0.00028 0.00006 0.00018 -0.00011 -0.00004 0.00000 0.00006 -0.00003 -0.00007 -0.00015 -0.00018 -0.00005 0.00004 -0.00012 -0.00002 -0.00010 -0.00002 -0.00006 0.00001 0.00012 0.00005 0.00003 -0.00005 3.42858 3.42525 2.81090 1.86945 2.39857 2.76719 2.62434 1.93282 2.67032 2.67547 1.93135 2.90509 2.89998 2.09925 2.08407 2.09463 2.09028 2.08744 2.08919 2.68670 2.68834 2.65706 2.07043 2.66093 2.06127 2.66370 2.66522 2.06739 1.91399 2.12559 2.00768 2.14309 2.22537 2.04280 2.01478 1.81392 1.94730 1.90236 1.96338 1.90264 1.93009 1.92946 1.87972 1.92667 1.93616 1.89626 1.89548 1.94212 1.92772 1.93248 1.88985 1.87647 1.89346 2.14793 2.16165 1.97360 2.04559 2.15648 2.08112 2.09967 2.10819 2.07533 2.08603 2.08402 2.11312 2.05993 2.11834 2.10491 2.11629 2.09011 2.07678 2.12379 2.08105 2.07834 -3.11751 -0.99762 1.13885 -2.21174 -0.09390 1.97284 0.80783 2.92567 -1.29078 -0.00298 -3.14046 -3.01300 0.13271 0.03881 -3.10693 -3.07838 0.05906 -3.13597 0.00740 -0.01844 3.12493 -0.92929 -3.01337 1.18743 -3.03841 1.16069 -0.92170 1.09734 -0.98674 -3.06913 1.11389 -0.98566 -3.08342 -3.13856 1.04508 -1.05268 -1.00658 -3.10613 1.07929 -3.13849 0.00307 0.00140 -3.14022 3.13753 -0.00868 -0.00225 3.13473 3.14155 0.00055 -0.00002 -3.14102 0.00119 3.14137 -3.13570 0.00447 -0.00081 3.14059 3.14017 -0.00162 -3.14104 0.00075 0.00197 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.005481 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534810e-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 R28 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15 15 14 16 7 27 10 8 10 20 10 11 24 8 9 17 18 19 21 22 23 12 13 14 25 15 26 16 16 28 1.8143 1.8126 1.4875 0.9893 1.2693 1.4643 1.3887 1.0228 1.4131 1.4157 1.022 1.5373 1.5347 1.1109 1.1029 1.1084 1.1061 1.1046 1.1056 1.4217 1.4226 1.406 1.0956 1.4081 1.0908 1.4096 1.4103 1.094 -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 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 7 8 8 10 10 10 11 3 3 3 8 8 9 5 5 5 7 7 18 7 7 7 21 21 22 4 4 5 6 6 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 10 20 20 11 24 24 8 9 17 9 17 17 7 18 19 18 19 19 21 22 23 22 23 23 5 6 6 12 13 13 14 25 25 15 26 26 12 16 16 16 28 28 14 15 15 109.6575 121.7848 115.0235 122.7933 127.4984 117.0383 115.4491 103.9334 111.5657 108.9984 112.4927 109.0126 110.5888 110.547 107.7026 110.3938 110.9223 108.6596 108.5979 111.2754 110.4396 110.7197 108.2883 107.5201 108.4883 123.073 123.853 113.0736 117.2062 123.5617 119.2321 120.3123 120.7853 118.9024 119.5189 119.4171 121.0634 118.0297 121.3715 120.5988 121.2626 119.7509 118.9864 121.6834 119.2413 119.0752 -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 27 27 27 10 10 10 20 20 20 8 8 20 20 11 11 24 24 10 10 24 24 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 1 1 12 12 13 13 28 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 17 7 18 19 7 18 19 4 6 4 6 4 5 4 5 12 13 12 13 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 14 25 14 25 15 26 15 26 1 16 1 16 16 28 16 28 2 15 2 15 2 14 2 -178.7241 -57.2651 65.1461 -126.7503 -5.4208 112.9927 46.1942 167.5236 -74.0628 -0.1532 -179.9266 -172.5447 7.6818 2.2514 -177.9772 -176.3075 3.4639 -179.7024 0.3937 -1.124 178.9721 -53.2003 -172.6037 68.0895 -174.0387 66.5579 -52.7489 62.9196 -56.4838 -175.7906 63.9469 -56.3508 -176.5357 -179.7007 60.0015 -60.1834 -57.5465 -177.8443 61.9709 -179.8315 0.1602 0.0766 -179.9316 179.7732 -0.495 -0.1288 179.603 179.9992 0.0353 0.0074 -179.9566 0.0714 179.9846 -179.6559 0.2573 -0.041 179.9436 179.9217 -0.0937 -179.9749 0.0401 0.1112 -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 0 0 251.02519999999987 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114871 0.000000 9.282699 10.180425 0.000000 6.899248 6.779094 4.363548 0.000000 7.444124 8.207172 2.764319 2.316995 0.000000 5.101257 5.931766 4.544064 2.330982 2.381678 0.000000 9.353279 9.821539 1.446258 3.486638 2.506216 4.395584 0.000000 8.830110 9.328028 2.348580 2.773301 1.483836 3.729012 1.544565 0.000000 10.832727 11.129830 2.448465 4.612141 3.856420 5.854650 1.520436 2.543970 0.000000 6.448462 6.883794 3.759593 1.219175 1.419061 1.425005 3.264209 2.468600 4.624141 0.000000 3.996024 4.508497 5.842951 2.916053 3.737843 1.424682 5.590909 4.983768 7.007078 2.526034 0.000000 2.687314 4.003316 6.747777 4.310981 4.779296 2.417844 6.721326 6.146232 8.193010 3.765587 1.412948 0.000000 4.512200 3.991943 6.487971 2.790027 4.405003 2.489277 5.946937 5.381792 7.218244 3.005299 1.409804 2.447842 0.000000 1.717673 2.702220 8.033247 5.255991 6.071771 3.694677 7.924489 7.380503 9.362718 4.936064 2.415360 1.393302 2.794540 0.000000 4.002141 2.697976 7.821652 4.121690 5.788963 3.748476 7.289509 6.767283 8.534595 4.395587 2.425263 2.816016 1.391924 2.422677 0.000000 2.700461 1.712502 8.512241 5.190690 6.503196 4.219447 8.179966 7.655659 9.523054 5.198414 2.795996 2.430720 2.418727 1.398370 1.400364 0.000000 8.832644 9.109973 2.063584 3.099895 2.772183 4.091332 1.114937 2.209048 2.191767 3.045146 5.105427 6.262759 5.325642 7.367225 6.601523 7.522402 0.000000 9.033950 9.181775 3.339902 2.423469 2.139539 4.013181 2.195144 1.116194 2.813723 2.608764 5.074049 6.359667 5.195790 7.482421 6.536197 7.568018 2.588251 0.000000 9.520274 10.198467 2.617706 3.745993 2.100410 4.472069 2.196857 1.114742 2.789550 3.335803 5.792511 6.863220 6.295920 8.146798 7.682752 8.512273 3.130774 1.800137 0.000000 7.389869 8.504803 2.415070 3.188061 1.025976 2.580966 2.724093 2.100329 4.128482 2.117387 4.002973 4.814104 4.906495 6.175599 6.251004 6.793824 3.050815 3.012505 2.451401 0.000000 11.312169 11.585096 2.791953 5.327621 4.679423 6.491669 2.181282 3.507586 1.096566 5.351946 7.588268 8.735999 7.776127 9.870083 9.043262 10.016296 2.507641 3.810812 3.813106 4.834341 0.000000 11.438157 11.907369 2.688904 5.302997 4.182043 6.394935 2.181239 2.831984 1.098039 5.185953 7.644356 8.781956 7.965196 10.015954 9.317996 10.263649 3.111239 3.212985 2.625131 4.353679 1.767304 0.000000 11.075208 11.090773 3.404317 4.478566 4.195100 6.103771 2.178739 2.800341 1.098208 4.761670 7.144164 8.426275 7.158503 9.520052 8.433451 9.533466 2.599921 2.616099 3.125824 4.692861 1.760811 1.768486 0.000000 5.064713 6.413527 4.487091 3.219575 2.522607 1.022884 4.646178 3.987582 6.141379 2.117596 2.084927 2.533517 3.372377 3.922116 4.509850 4.729858 4.494721 4.489281 4.548098 2.339539 6.770913 6.558224 6.535803 0.000000 2.825705 4.854986 6.629217 4.856144 4.808619 2.646535 6.824053 6.255242 8.332679 4.070016 2.187493 1.088742 3.442360 2.152782 3.904669 3.412586 6.479605 6.634791 6.853308 4.629377 8.873228 8.826687 8.687816 2.315947 0.000000 5.610523 4.858310 6.129597 2.064453 4.100879 2.746626 5.373793 4.818371 6.513305 2.698557 2.179923 3.443858 1.098333 3.892865 2.160363 3.414097 4.740881 4.458253 5.779764 4.777722 7.088800 7.296744 6.328874 3.751517 4.354575 0.000000 9.972676 10.872535 0.973391 5.181615 3.729190 5.390308 2.016123 3.212221 2.529776 4.648918 6.637121 7.504445 7.252131 8.760899 8.550881 9.233690 2.484669 4.120357 3.417130 3.346647 2.493266 2.733130 3.590207 5.321985 7.368985 6.885018 0.000000 4.863043 2.846896 8.464352 4.551240 6.481608 4.642237 7.786216 7.300275 8.915382 5.065221 3.417978 3.908554 2.158132 3.411892 1.092568 2.162648 7.046976 6.927632 8.249014 7.042832 9.398780 9.748245 8.694842 5.482046 4.997164 2.487455 9.167604 0.000000 1.1935904 0.1360071 0.1266776 -14.02244 -10.03423 -9.96709 -9.96452 -9.96310 -9.95840 -9.93704 -9.92126 -9.91664 -9.90322 -9.90129 -9.19138 -9.18661 -7.01686 -7.01206 -7.00323 -7.00245 -6.99843 -6.99771 -0.99107 -0.95167 -0.87360 -0.85215 -0.83875 -0.79981 -0.76360 -0.71159 -0.68637 -0.66543 -0.63305 -0.58052 -0.57618 -0.55111 -0.53066 -0.51663 -0.48858 -0.46388 -0.45053 -0.43444 -0.43055 -0.41719 -0.40667 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71012 -100.70526 -18.76890 -18.74152 -14.04378 -14.02244 -10.03423 -9.96709 -9.96452 -9.96310 -9.95840 -9.93704 -9.92126 -9.91664 -9.90322 -9.90129 -9.19138 -9.18661 -7.01686 -7.01206 -7.00323 -7.00245 -6.99843 -6.99771 -0.99107 -0.95167 -0.87360 -0.85215 -0.83875 -0.79981 -0.76360 -0.71159 -0.68637 -0.66543 -0.63305 -0.58052 -0.57618 -0.55111 -0.53066 -0.51663 -0.48858 -0.46388 -0.45053 -0.43444 -0.43055 -0.41719 -0.40667 -0.39819 -0.39624 -0.38214 -0.37543 -0.36729 -0.35462 -0.35136 -0.34186 -0.33493 -0.33045 -0.31612 -0.30697 -0.29176 -0.28386 -0.26135 -0.25758 -0.23725 -0.23146 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0.52518 0.95737 0.86101 -0.07426 0.15432 0.08725 -0.61263 -0.62476 0.30310 0.17297 0.29303 -0.80799 0.26408 -0.47476 -0.19005 -0.76677 0.08942 0.20570 0.52645 0.03417 0.27773 -0.59778 -1.20106 1.19903 0.26962 -0.07380 0.76621 0.46167 -1.59338 -0.84719 1.68176 -0.11252 -0.35424 0.22613 -0.76517 -0.23169 -2.73686 1.07026 -1.97782 2.10783 -0.08215 -1.05519 -0.32304 0.75839 -0.00147 0.03203 0.06105 0.00124 -0.08177 0.08052 -0.21538 -0.13511 -0.04864 -0.00200 -0.00576 0.02012 -0.16867 -0.00947 0.01087 -0.06444 -0.00674 -0.09086 -0.03063 -0.02722 0.00054 0.02613 -0.04609 -0.02595 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 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|28 H 1S|2S 0.74381 1.22404 0.97443 1.00972 1.08955 0.91876 1.79236 1.79432 1.80229 0.22755 0.22756 0.22751 0.79823 0.82169 0.91610 0.70690 0.74626 0.95697 0.74381 1.22405 0.97436 1.00977 1.08888 0.91673 1.78566 1.80163 1.80180 0.22808 0.22696 0.22757 0.71321 0.91476 0.90972 0.56944 0.88783 0.94651 1.13227 0.85959 0.93720 0.90378 1.23655 1.04490 1.18720 0.44339 0.32586 0.40293 1.13240 0.85929 0.96695 0.83711 1.29827 1.05374 1.07631 0.43218 0.20442 0.39666 1.15924 0.83109 0.82740 0.74057 0.93007 0.96748 1.18663 0.11538 0.14541 0.48283 1.15911 0.83119 0.81657 0.75751 0.95812 0.97400 1.19036 0.15983 0.18061 0.48526 1.17446 0.81416 0.75094 0.50760 0.91854 0.71335 0.91082 0.09727 -0.00145 0.14875 1.17434 0.81421 0.73301 0.63803 0.80292 0.93046 0.89398 0.07210 0.21734 0.10873 1.17420 0.81433 0.72637 0.68591 0.88150 0.92738 0.92688 0.14381 0.24042 0.21387 1.17445 0.81436 0.79289 0.14035 0.85683 0.86697 0.78425 0.08982 0.05602 0.15520 1.17439 0.81409 0.76774 0.29020 0.82518 0.94319 0.80770 -0.09855 -0.24774 0.18998 1.17427 0.81407 0.74339 0.53340 0.89758 0.93327 0.82459 0.10666 0.20047 0.24593 1.17431 0.81409 0.75051 0.54518 0.94937 0.91618 0.77929 0.07146 0.10856 0.22554 1.17432 0.81391 0.74712 0.60861 0.87660 0.87712 0.85899 -0.00859 -0.11763 0.23516 1.17436 0.81403 0.75282 0.52037 0.91254 0.94119 0.77224 -0.05210 0.13513 0.22376 1.17429 0.81395 0.74357 0.62190 0.82519 0.92634 0.87220 0.00291 -0.05706 0.24198 0.51445 0.25599 0.50253 0.25692 0.50853 0.26062 0.49137 0.20683 0.51341 0.26710 0.50984 0.25917 0.50984 0.25343 0.49664 0.20396 0.51440 0.23278 0.49975 0.18510 0.49385 0.15456 0.51240 0.23317 5.9484 -1.9053 -0.9406 6.3165 -101.4889 -103.2280 -108.4063 -2.4019 -7.4074 -1.3293 2.8855 1.1464 -4.0319 -2.4019 -7.4074 -1.3293 392.6467 9.0543 -5.3277 51.8466 14.4483 -28.7243 79.6503 0.8091 1.1714 7.6203 -8761.6468 -880.0808 -311.3702 -25.4385 -329.8694 -29.7990 4.7994 -158.2178 26.0699 -1673.4792 -1497.9190 -208.3947 51.2989 -49.5944 -20.8939 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 0 251.02519999999987 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.306148 0.000000 9.467420 10.755726 0.000000 7.083599 7.001437 4.845943 0.000000 7.457217 8.329005 2.719938 2.337349 0.000000 5.181199 6.067738 4.761961 2.367741 2.337397 0.000000 9.678559 10.505658 1.487485 4.042314 2.467311 4.663590 0.000000 8.887638 9.541326 2.382677 2.858365 1.464305 3.720276 1.537299 0.000000 11.179121 11.868920 2.499186 5.124489 3.836497 6.096671 1.534657 2.554130 0.000000 6.543817 7.054491 4.047210 1.269267 1.388680 1.413101 3.602905 2.492946 4.919477 0.000000 4.106119 4.653388 6.147504 2.983067 3.702625 1.415705 5.973822 5.007915 7.384145 2.537062 0.000000 2.768785 4.128796 6.932263 4.384812 4.732781 2.421983 7.000498 6.140510 8.474040 3.775167 1.421737 0.000000 4.640069 4.113052 6.997370 2.890960 4.425831 2.500989 6.544522 5.497058 7.831034 3.063082 1.422632 2.453710 0.000000 1.814326 2.820702 8.309247 5.369197 6.056140 3.719649 8.309141 7.423326 9.766218 4.980754 2.452755 1.406007 2.826242 0.000000 4.120236 2.787804 8.362124 4.246329 5.819641 3.766790 7.931272 6.904227 9.218437 4.467144 2.445538 2.810767 1.408107 2.430695 0.000000 2.818092 1.812560 8.955125 5.325708 6.525058 4.255191 8.729528 7.764155 10.109956 5.272115 2.841143 2.445734 2.456215 1.409627 1.410327 0.000000 9.423882 10.134640 2.126631 3.943564 2.737736 4.575210 1.110890 2.170268 2.188215 3.586939 5.767618 6.794831 6.262096 8.039022 7.596871 8.402171 0.000000 9.077660 9.339693 3.366921 2.371764 2.083891 3.930018 2.188711 1.102857 2.872461 2.536631 5.031254 6.309739 5.229241 7.483591 6.605453 7.622508 2.495486 0.000000 9.403847 10.145484 2.668083 3.544548 2.122265 4.315738 2.163858 1.108434 2.730627 3.177699 5.614566 6.691783 6.140905 7.988982 7.536966 8.369423 3.079895 1.795733 0.000000 7.319540 8.590308 2.317949 3.260198 1.022818 2.538935 2.649652 2.111252 4.087220 2.124419 3.949678 4.720127 4.925194 6.108203 6.264699 6.779434 2.958305 2.974468 2.573447 0.000000 11.803092 12.592344 2.808497 6.017912 4.652757 6.845251 2.193284 3.518367 1.106100 5.755562 8.130657 9.156129 8.622956 10.452305 9.992365 10.840528 2.531168 3.871236 3.759637 4.756436 0.000000 11.556528 12.347555 2.735893 5.559858 4.125957 6.459859 2.181591 2.812719 1.104613 5.300481 7.793456 8.853682 8.296196 10.177354 9.700424 10.568614 3.105661 3.258604 2.531045 4.314508 1.791768 0.000000 11.469265 11.850233 3.457181 4.971677 4.193351 6.342326 2.185852 2.818841 1.105551 5.045551 7.526641 8.727803 7.773753 9.948943 9.130784 10.140251 2.550688 2.695134 3.072166 4.668651 1.783803 1.793580 0.000000 5.108658 6.539135 4.469069 3.245913 2.450499 1.022032 4.694695 3.914549 6.176185 2.086735 2.071776 2.528162 3.379568 3.931167 4.517293 4.751440 4.689315 4.379620 4.411804 2.222739 6.853181 6.470955 6.590737 0.000000 2.861192 4.980882 6.641954 4.915791 4.736177 2.648904 6.942120 6.196242 8.446987 4.060369 2.194615 1.095647 3.454265 2.160183 3.906229 3.429097 6.801073 6.549886 6.684699 4.489650 9.071461 8.772627 8.835108 2.305997 0.000000 5.730667 4.968715 6.738352 2.168556 4.148132 2.750636 6.076425 4.981942 7.237452 2.768073 2.176687 3.440386 1.090760 3.916974 2.181178 3.447370 5.799458 4.528234 5.641013 4.840020 8.067651 7.719697 7.054288 3.753687 4.356314 0.000000 10.104914 11.477424 0.989286 5.696132 3.645207 5.576147 2.044834 3.266754 2.674340 4.920595 6.929613 7.651373 7.792945 9.015918 9.134368 9.693393 2.430927 4.160897 3.562783 3.194187 2.572301 2.984499 3.702234 5.238021 7.310521 7.548996 0.000000 4.981407 2.894118 9.101877 4.682158 6.534650 4.663713 8.528256 7.479666 9.723893 5.150263 3.437913 3.904762 2.169923 3.418326 1.094032 2.163644 8.161853 7.037118 8.117460 7.086236 10.513808 10.230709 9.519829 5.493611 5.000156 2.513867 9.876399 0.000000 1.1838353 0.1273044 0.1165749 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6691 LenP2D= 21304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 183 184 184 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.98184217632 -1566.92014131397 0.061700862347 -1567.22496713829 -0.304825824323 -1567.19020750425 0.034759634041 -1567.33032622879 -0.140118724540 -1567.34296773040 -0.012641501605 -1567.34370582354 -0.000738093137 -1567.34391859399 -0.000212770457 -1567.34392827446 -0.000009680467 -1567.34391045723 0.000017817226 -1567.34391014922 0.000000308017 -1567.34391069442 -0.000000545207 -1567.34391085197 -0.000000157546 -1567.34391089132 -0.000000039353 -1567.34391089229 -0.000000000967 -1567.34391089246 -0.000000000175 -1567.34391089252 -0.000000000051 -1567.34391089248 0.000000000038 -1567.34391089 18 1.562424600212e+03 -6.196953423578e+03 1.817709747935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34029102e+00 -7.49603471e-01 -3.70045147e-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 28 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033170388 -0.034500027 -0.002141713 -0.046218590 0.019223143 -0.008811565 -0.005128729 -0.023875905 0.005598809 0.002984595 0.064715889 -0.003976960 -0.002100758 0.009449481 -0.009308206 0.003632450 0.005755598 0.002229651 -0.004972181 0.007051601 0.004256511 -0.002034783 0.004946435 0.008623340 0.004078875 0.006985922 0.000570102 0.000051040 -0.070520018 0.009308099 0.014575429 -0.010983929 0.000953521 0.005955072 0.004123483 0.000585947 0.012755713 0.013649485 0.000811370 0.021343465 0.015144493 0.002273221 -0.002860631 0.002463295 -0.000452320 0.028189511 -0.003081414 0.004605746 0.001245004 0.006080536 0.006665129 -0.003239588 -0.009019793 -0.003452442 -0.000263692 0.002290950 -0.006992971 -0.001508565 -0.000459699 0.001254075 0.001392888 -0.000427536 -0.006987096 0.001140454 -0.004018912 0.004132190 -0.001460173 0.004661640 0.000991088 0.002027327 0.001605291 0.000115468 0.000846178 -0.004064309 0.000281224 -0.003927316 -0.005654527 -0.000267982 0.007442263 -0.002148505 -0.010706670 -0.000774871 0.000607334 -0.000157565 0.070520018 0.014695509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.36318823612 -1567.36319925707 -0.000011020950 -1567.36319913010 0.000000126978 -1567.36319929838 -0.000000168279 -1567.36319930861 -0.000000010238 -1567.36319931003 -0.000000001416 -1567.36319931011 -0.000000000082 -1567.36319931013 -0.000000000023 -1567.36319931012 0.000000000010 -1567.36319931 9 1.561698385974e+03 -6.138634361598e+03 1.788919903625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.708957 -100.704289 -18.779090 -18.737112 -14.050694 -14.029565 -10.038119 -9.978997 -9.972383 -9.971274 -9.970420 -9.940832 -9.928959 -9.924775 -9.911658 -9.906960 -9.187907 -9.183208 -7.013997 -7.009308 -6.999845 -6.999320 -6.995110 -6.994655 -0.968142 -0.944216 -0.876740 -0.848939 -0.825900 -0.776384 -0.759363 -0.719129 -0.688388 -0.672933 -0.640071 -0.584592 -0.576696 -0.554630 -0.538429 -0.518380 -0.492999 -0.472391 -0.451015 -0.434032 -0.430357 -0.416954 -0.405525 -0.395640 -0.393291 -0.381817 -0.372274 -0.362655 -0.356056 -0.351890 -0.342845 -0.338019 -0.332038 -0.312105 -0.299532 -0.296924 -0.280141 -0.261586 -0.258091 -0.241935 -0.230156 -0.221998 -0.220806 -0.196095 -0.054233 -0.048024 -0.042582 0.007283 0.017099 0.021398 0.032371 0.069368 0.090933 0.094215 0.100667 0.107617 0.114075 0.119070 0.123942 0.144058 0.152608 0.159171 0.164945 0.167887 0.176219 0.187259 0.197368 0.200978 0.213299 0.228449 0.248066 0.255813 0.258271 0.268654 0.269356 0.275148 0.299730 0.300814 0.311223 0.321155 0.322484 0.333479 0.341596 0.348875 0.358625 0.359544 0.363850 0.372918 0.385887 0.389800 0.395691 0.398803 0.405622 0.410504 0.415441 0.436082 0.450598 0.467238 0.489514 0.498954 0.506166 0.523290 0.547698 0.556625 0.583508 0.596347 0.611995 0.619891 0.621989 0.641755 0.657207 0.675589 0.683016 0.693945 0.715163 0.718670 0.735845 0.762024 0.789043 0.793486 0.813300 0.837389 0.849631 0.854296 0.871206 0.883888 0.898140 0.907947 0.920126 0.956684 0.959627 0.983892 1.008667 1.035155 1.038185 1.049905 1.061625 1.073392 1.084004 1.126876 1.135751 1.156629 1.179874 1.215630 1.252976 1.294198 1.330915 1.404070 1.417895 1.469951 1.625386 1.702766 5.854713 5.857554 5.891614 5.897111 5.919758 5.956231 8.745455 8.904410 22.248821 22.388038 22.458251 22.517025 22.560200 22.597179 22.612677 22.624185 22.676712 22.764396 31.465471 31.507310 41.464280 41.547275 217.640968 217.817333 137.016871 137.016887 29.119181 29.117796 22.045035 22.045809 15.960196 15.956090 15.957315 15.961134 15.955969 15.957439 15.953854 15.954767 15.954372 15.956298 21.398205 21.398251 20.478755 20.478795 20.497760 20.498005 20.497843 20.498013 2.314234 2.512136 2.164901 1.990345 2.041955 2.764615 2.119130 1.643641 1.872050 2.029242 1.708379 1.700712 1.602203 1.529818 1.698437 1.534188 1.479648 1.477173 1.545565 1.649862 1.513807 1.263520 1.597858 1.294660 1.629547 1.463739 1.290413 1.623353 1.619347 1.854543 1.342780 1.455665 1.579584 1.641761 1.939059 1.977900 2.288022 2.531589 1.907254 2.197398 1.633663 2.160561 2.236628 1.753669 1.472981 1.787610 2.633399 2.223099 2.829933 1.672835 1.308670 1.502993 1.861191 1.439633 1.421774 1.553412 1.153149 1.615670 1.470468 1.450548 1.627459 1.637375 1.318189 1.449355 1.520526 1.143636 1.345018 1.490528 1.482984 1.406636 1.308453 1.326997 1.639528 1.573158 1.572283 1.564872 1.647130 1.280338 1.532337 1.818061 1.691420 1.549244 1.697607 2.112595 1.922264 1.850229 1.884452 1.960657 1.626821 1.874180 1.860213 2.108796 2.456252 2.313537 2.197207 2.140027 2.027989 2.044865 1.577645 3.468944 2.429993 2.807861 2.184218 2.238560 2.204025 2.545467 2.957443 2.785583 2.447993 2.629007 2.823341 2.974703 2.557950 2.596870 2.693042 3.165811 2.766771 2.586449 2.693388 2.674270 3.022822 3.024983 2.983128 2.938964 2.819769 2.765907 2.888216 2.867553 2.963466 2.944599 2.876214 2.924481 2.706263 2.886715 2.942525 2.890880 2.670774 2.644178 3.125608 2.929629 2.892834 2.836807 3.653566 2.649812 3.019105 2.907343 3.066893 3.424610 3.327433 3.818096 4.739420 4.986593 16.526335 16.519941 16.515776 16.576428 16.578655 16.512837 34.832164 34.909034 57.408413 57.394712 57.414460 57.407874 57.407495 57.398578 57.373963 57.393136 57.397317 57.383402 80.072117 80.073601 105.852146 105.846408 561.849664 562.042140 1.561698385974D+03 PT2100.600S 2017-10-11T22:30:37.000+02:00 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 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H 0.021940 0.029230 -0.473668 -0.257331 -0.386113 -0.512559 -0.034438 -0.385108 -0.734666 0.268853 0.533812 -0.473615 -0.334478 -0.065624 -0.194350 -0.165268 0.229562 0.240548 0.230852 0.301801 0.219493 0.230997 0.236735 0.299401 0.252826 0.315153 0.351589 0.254426 0.00000 -14.02957 -10.03812 -9.97900 -9.97238 -9.97127 -9.97042 -9.94083 -9.92896 -9.92477 -9.91166 -9.90696 -9.18791 -9.18321 -7.01400 -7.00931 -6.99984 -6.99932 -6.99511 -6.99466 -0.96814 -0.94422 -0.87674 -0.84894 -0.82590 -0.77638 -0.75936 -0.71913 -0.68839 -0.67293 -0.64007 -0.58459 -0.57670 -0.55463 -0.53843 -0.51838 -0.49300 -0.47239 -0.45101 -0.43403 -0.43036 -0.41695 -0.40553 -0.39564 -0.39329 -0.38182 -0.37227 -0.36266 -0.35606 -0.35189 -0.34285 -0.33802 -0.33204 -0.31211 -0.29953 -0.29692 -0.28014 -0.26159 -0.25809 -0.24193 -0.23016 -0.22200 -0.22081 -0.19609 -0.05423 -0.04802 -0.04258 0.00728 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31.50731 41.46428 41.54728 217.64097 217.81733 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 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 -100.70896 -100.70429 -18.77909 -18.73711 -14.05069 -14.02957 -10.03812 -9.97900 -9.97238 -9.97127 -9.97042 -9.94083 -9.92896 -9.92477 -9.91166 -9.90696 -9.18791 -9.18321 -7.01400 -7.00931 -6.99984 -6.99932 -6.99511 -6.99466 -0.96814 -0.94422 -0.87674 -0.84894 -0.82590 -0.77638 -0.75936 -0.71913 -0.68839 -0.67293 -0.64007 -0.58459 -0.57670 -0.55463 -0.53843 -0.51838 -0.49300 -0.47239 -0.45101 -0.43403 -0.43036 -0.41695 -0.40553 -0.39564 -0.39329 -0.38182 -0.37227 -0.36266 -0.35606 -0.35189 -0.34285 -0.33802 -0.33204 -0.31211 -0.29953 -0.29692 -0.28014 -0.26159 -0.25809 -0.24193 -0.23016 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-0.03528 0.76821 0.03219 -0.00039 -0.00045 0.04595 -0.07277 0.08926 -0.23112 -0.13539 -0.05102 -0.00410 -0.00585 0.02780 -0.16033 -0.01395 0.00409 -0.06412 0.01115 -0.08390 -0.03053 -0.03305 0.00032 0.02101 -0.04900 -0.02591 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 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|28 H 1S|2S 0.74384 1.22401 0.97476 1.01003 1.09148 0.92313 1.79433 1.79079 1.80227 0.22781 0.22822 0.22780 0.81781 0.77166 0.91251 0.78889 0.72551 0.96968 0.74384 1.22401 0.97472 1.01007 1.09114 0.92141 1.78286 1.80199 1.80256 0.22883 0.22724 0.22779 0.67069 0.91547 0.91594 0.58256 0.92387 0.97420 1.13235 0.85953 0.94068 0.92365 1.23708 0.99730 1.20276 0.46324 0.29650 0.43661 1.13250 0.85924 0.96962 0.85845 1.29796 1.01128 1.08014 0.45242 0.22669 0.41304 1.15909 0.83125 0.81783 0.71065 0.94478 0.98676 1.19580 0.11374 0.16455 0.48594 1.15908 0.83120 0.81724 0.74582 0.95949 0.97545 1.19788 0.14895 0.17029 0.49149 1.17450 0.81415 0.74782 0.52573 0.90672 0.68663 0.93238 0.06890 0.00173 0.18276 1.17428 0.81423 0.73325 0.62483 0.79412 0.94204 0.91359 0.02519 0.18194 0.13431 1.17424 0.81435 0.72635 0.68471 0.87085 0.92101 0.92572 0.13596 0.22920 0.21385 1.17448 0.81443 0.79209 0.12179 0.85029 0.85963 0.78489 0.11478 0.04805 0.15692 1.17440 0.81413 0.76788 0.29261 0.81983 0.94476 0.80464 -0.09506 -0.23618 0.19071 1.17429 0.81409 0.74385 0.54384 0.89180 0.92917 0.82154 0.09609 0.19195 0.25305 1.17434 0.81411 0.75195 0.55079 0.93478 0.91920 0.77585 0.06660 0.12729 0.23236 1.17446 0.81395 0.74305 0.65592 0.86853 0.83422 0.84286 -0.01967 -0.12808 0.23926 1.17439 0.81406 0.75431 0.52875 0.91034 0.93701 0.76550 -0.05285 0.11886 0.23012 1.17442 0.81399 0.73855 0.67270 0.77612 0.91710 0.86343 -0.00707 -0.07381 0.24754 0.51561 0.27018 0.50502 0.24328 0.51153 0.26420 0.48773 0.19670 0.50977 0.27680 0.50711 0.26075 0.50698 0.26631 0.49849 0.20466 0.51108 0.24031 0.50262 0.17938 0.48722 0.16186 0.51064 0.23441 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 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.024522 -0.019187 -0.489708 -0.301327 -0.410401 -0.496895 -0.041328 -0.337794 -0.696255 0.282647 0.522285 -0.459679 -0.347260 -0.024503 -0.180486 -0.122965 0.214215 0.251696 0.224271 0.315568 0.213433 0.232148 0.226716 0.296854 0.248612 0.317995 0.350923 0.254945 0.00000 2.73787642e+00 -8.69446451e-01 -5.66613083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9590 -2.2099 -1.4402 7.4421 -103.4339 -105.3716 -108.9050 -5.7604 -8.3979 0.9075 2.4696 0.5319 -3.0015 -5.7604 -8.3979 0.9075 453.4136 16.4293 -10.4343 61.6434 19.2727 -39.7285 87.2792 2.1016 -7.8193 10.6580 -9625.3395 -973.4900 -214.1489 -139.7866 -253.1163 -96.4728 -49.0285 -20.0429 -56.4188 -1799.1556 -1636.7125 -208.7270 59.9131 -37.7173 -40.4954 0 -1567.3631993 3.389E-9 2.093E-5 1.8360775,0.3954319,-2.2315094,-4.2827459,-6.243636,0.6747026 C01 [X(C10H12Cl2N2O2)] 2.7378764 -0.8694465 -0.5666131 @ 0.000011337 0.000013608 -0.000007342 0.000017736 0.000004367 -0.000000555 -0.000000036 0.000015066 -0.000031688 0.000009846 -0.000027406 0.000011245 0.000034962 -0.000008108 -0.000012022 0.000065286 0.000000984 0.000018263 0.000026401 -0.000023535 0.000007394 -0.000000440 0.000022719 0.000002023 -0.000053708 0.000001897 0.000009553 -0.000048247 0.000029425 -0.000022480 -0.000070299 0.000021515 -0.000000985 0.000048333 -0.000035155 -0.000007535 -0.000006923 -0.000000941 0.000003318 -0.000048722 0.000023767 -0.000008942 0.000012803 0.000037496 0.000006406 -0.000025829 -0.000041403 -0.000005189 0.000000398 0.000011023 0.000012423 -0.000005715 -0.000011771 0.000019398 0.000006469 -0.000015654 -0.000005266 -0.000009481 -0.000003610 0.000016086 0.000019138 -0.000012260 0.000001204 0.000009838 0.000002866 0.000008641 0.000007101 0.000002287 -0.000007653 -0.000013401 0.000003064 -0.000016405 -0.000003486 0.000005737 -0.000004982 0.000013925 -0.000007162 0.000001728 0.000001260 -0.000005542 0.000008573 0.000001456 -0.000003278 0.000004790 251.02519999999987 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000187652 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32182.inp" -scrdir="/scratch/" chk=000187652-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 000187652 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000149 0.000043 0.087398 0.032400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.942244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.6528803378 200 456 200 68 68 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 28 28 28 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 0 251.02519999999987 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.306147 0.000000 9.467420 10.755725 0.000000 7.083599 7.001437 4.845943 0.000000 7.457218 8.329005 2.719937 2.337350 0.000000 5.181199 6.067738 4.761961 2.367741 2.337397 0.000000 9.678560 10.505657 1.487485 4.042314 2.467310 4.663590 0.000000 8.887638 9.541326 2.382677 2.858365 1.464304 3.720275 1.537298 0.000000 11.179121 11.868920 2.499186 5.124490 3.836497 6.096671 1.534656 2.554130 0.000000 6.543817 7.054491 4.047209 1.269268 1.388680 1.413101 3.602905 2.492946 4.919477 0.000000 4.106120 4.653388 6.147503 2.983067 3.702625 1.415704 5.973821 5.007914 7.384146 2.537062 0.000000 2.768785 4.128796 6.932262 4.384812 4.732781 2.421983 7.000498 6.140510 8.474040 3.775167 1.421737 0.000000 4.640070 4.113052 6.997370 2.890959 4.425832 2.500990 6.544522 5.497058 7.831034 3.063082 1.422633 2.453710 0.000000 1.814326 2.820702 8.309247 5.369197 6.056141 3.719649 8.309141 7.423326 9.766218 4.980753 2.452755 1.406007 2.826243 0.000000 4.120236 2.787804 8.362123 4.246328 5.819641 3.766789 7.931272 6.904226 9.218437 4.467143 2.445538 2.810766 1.408106 2.430694 0.000000 2.818093 1.812560 8.955124 5.325707 6.525058 4.255191 8.729527 7.764155 10.109955 5.272115 2.841143 2.445734 2.456214 1.409627 1.410327 0.000000 9.423882 10.134639 2.126631 3.943564 2.737736 4.575210 1.110891 2.170268 2.188216 3.586939 5.767617 6.794831 6.262096 8.039022 7.596870 8.402171 0.000000 9.077660 9.339692 3.366921 2.371764 2.083891 3.930018 2.188711 1.102857 2.872462 2.536631 5.031254 6.309739 5.229241 7.483591 6.605453 7.622508 2.495486 0.000000 9.403847 10.145484 2.668083 3.544549 2.122265 4.315738 2.163858 1.108434 2.730628 3.177699 5.614566 6.691783 6.140906 7.988983 7.536966 8.369423 3.079896 1.795733 0.000000 7.319540 8.590307 2.317949 3.260198 1.022817 2.538934 2.649652 2.111252 4.087221 2.124418 3.949677 4.720127 4.925194 6.108202 6.264698 6.779433 2.958305 2.974468 2.573447 0.000000 11.803092 12.592344 2.808497 6.017913 4.652757 6.845251 2.193284 3.518368 1.106100 5.755563 8.130658 9.156129 8.622957 10.452306 9.992365 10.840528 2.531169 3.871237 3.759637 4.756436 0.000000 11.556529 12.347554 2.735893 5.559859 4.125957 6.459859 2.181591 2.812720 1.104613 5.300482 7.793456 8.853682 8.296196 10.177355 9.700423 10.568614 3.105661 3.258604 2.531045 4.314509 1.791769 0.000000 11.469265 11.850233 3.457182 4.971677 4.193351 6.342326 2.185852 2.818842 1.105552 5.045551 7.526642 8.727803 7.773753 9.948944 9.130784 10.140251 2.550689 2.695135 3.072167 4.668652 1.783804 1.793581 0.000000 5.108658 6.539135 4.469069 3.245913 2.450499 1.022032 4.694696 3.914549 6.176186 2.086734 2.071776 2.528162 3.379569 3.931168 4.517292 4.751440 4.689315 4.379620 4.411804 2.222738 6.853182 6.470956 6.590738 0.000000 2.861193 4.980882 6.641953 4.915790 4.736178 2.648904 6.942120 6.196241 8.446987 4.060368 2.194615 1.095647 3.454266 2.160183 3.906229 3.429097 6.801073 6.549885 6.684699 4.489649 9.071461 8.772627 8.835108 2.305997 0.000000 5.730667 4.968715 6.738352 2.168556 4.148132 2.750637 6.076425 4.981942 7.237453 2.768074 2.176688 3.440386 1.090760 3.916974 2.181178 3.447370 5.799458 4.528235 5.641014 4.840020 8.067652 7.719698 7.054288 3.753688 4.356314 0.000000 10.104915 11.477424 0.989286 5.696132 3.645206 5.576147 2.044835 3.266755 2.674340 4.920595 6.929613 7.651373 7.792946 9.015918 9.134367 9.693393 2.430928 4.160898 3.562782 3.194188 2.572301 2.984500 3.702234 5.238021 7.310520 7.548996 0.000000 4.981407 2.894118 9.101877 4.682157 6.534650 4.663713 8.528256 7.479665 9.723893 5.150263 3.437913 3.904762 2.169923 3.418326 1.094032 2.163644 8.161852 7.037118 8.117460 7.086235 10.513809 10.230709 9.519829 5.493611 5.000156 2.513867 9.876399 0.000000 C10H12Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:9,13,15,12,8,7,11,16,14,10,2,1,5,6,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s4s5s6;s6;s11;s11;s1s12;s13;s2s14s15;s7;s8;s8;s5;s9;s9;s9;s6;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1838353 0.1273044 0.1165749 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= 8256 NPrTT= 40840 LenC2= 6691 LenP2D= 21304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 184 184 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1567.01422027158 -1566.28035874481 0.733861526761 -1567.01940836931 -0.739049624500 -1567.32481865516 -0.305410285849 -1567.34966954803 -0.024850892868 -1567.36223439147 -0.012564843441 -1567.36290207700 -0.000667685524 -1567.36301976740 -0.000117690402 -1567.36305701161 -0.000037244213 -1567.36307220623 -0.000015194619 -1567.36307623695 -0.000004030718 -1567.36312935806 -0.000053121109 -1567.36312942039 -0.000000062334 -1567.36312937540 0.000000044994 -1567.36312967936 -0.000000303968 -1567.36312970428 -0.000000024918 -1567.36312970510 -0.000000000820 -1567.36312970521 -0.000000000102 -1567.36312970520 0.000000000010 -1567.36312971 19 1.561698782373e+03 -6.138635286179e+03 1.788920493764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083765. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 4.25D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 1.03D+02 2.80D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 6.37D-01 1.62D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 1.11D-03 4.13D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 1.56D-07 5.01D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 1.12D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 2.20D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.618 -0.914 146.742 -7.086 -2.612 74.843 385.249 0.041 301.964 -19.479 -11.051 113.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1331S 2017-10-11T22:36:18.000+02:00 -100.70895 -100.70429 -18.77909 -18.73710 -14.05069 -14.02956 -10.03811 -9.97899 -9.97238 -9.97127 -9.97042 -9.94083 -9.92895 -9.92476 -9.91164 -9.90696 -9.18790 -9.18321 -7.01399 -7.00931 -6.99984 -6.99931 -6.99511 -6.99465 -0.96814 -0.94421 -0.87674 -0.84894 -0.82590 -0.77638 -0.75936 -0.71913 -0.68838 -0.67293 -0.64007 -0.58459 -0.57669 -0.55463 -0.53842 -0.51838 -0.49299 -0.47239 -0.45101 -0.43403 -0.43035 -0.41695 -0.40552 -0.39564 -0.39329 -0.38181 -0.37227 -0.36265 -0.35605 -0.35189 -0.34285 -0.33802 -0.33203 -0.31210 -0.29953 -0.29692 -0.28014 -0.26158 -0.25809 -0.24193 -0.23015 -0.22199 -0.22080 -0.19609 -0.05422 -0.04802 -0.04257 0.00729 0.01710 0.02140 0.03237 0.06937 0.09094 0.09424 0.10067 0.10762 0.11407 0.11907 0.12396 0.14406 0.15261 0.15918 0.16496 0.16790 0.17623 0.18726 0.19737 0.20103 0.21332 0.22846 0.24819 0.25581 0.25828 0.26875 0.26939 0.27520 0.29978 0.30083 0.31128 0.32117 0.32249 0.33350 0.34162 0.34887 0.35862 0.35953 0.36385 0.37294 0.38598 0.38987 0.39570 0.39882 0.40559 0.41052 0.41545 0.43607 0.45059 0.46723 0.48949 0.49898 0.50616 0.52328 0.54769 0.55665 0.58354 0.59630 0.61199 0.61989 0.62201 0.64176 0.65722 0.67559 0.68303 0.69394 0.71518 0.71869 0.73582 0.76202 0.78901 0.79348 0.81331 0.83740 0.84965 0.85430 0.87121 0.88389 0.89815 0.90795 0.92013 0.95670 0.95966 0.98390 1.00871 1.03516 1.03816 1.04991 1.06165 1.07340 1.08410 1.12689 1.13576 1.15664 1.17990 1.21563 1.25300 1.29419 1.33093 1.40410 1.41789 1.46996 1.62539 1.70276 5.85473 5.85760 5.89165 5.89713 5.91977 5.95625 8.74547 8.90443 22.24883 22.38805 22.45826 22.51704 22.56021 22.59718 22.61268 22.62419 22.67673 22.76441 31.46547 31.50731 41.46428 41.54729 217.64098 217.81734 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 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.024548 -0.019170 -0.489727 -0.301482 -0.410476 -0.497027 -0.041317 -0.337650 -0.696257 0.282955 0.522513 -0.459678 -0.347299 -0.024419 -0.180544 -0.123059 0.214200 0.251643 0.224237 0.315570 0.213427 0.232137 0.226714 0.296876 0.248599 0.317921 0.350920 0.254940 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 Cl Cl O O N N C C C C C C C C C C -0.024548 -0.019170 -0.138807 -0.301482 -0.094906 -0.200151 0.172883 0.138230 -0.023979 0.282955 0.522513 -0.211079 -0.029378 -0.024419 0.074396 -0.123059 0.00000 2.73325844e+00 9.57849397e-01 4.30179436e-01 2.54617961e+02 -9.13922215e-01 1.46742003e+02 -7.08619184e+00 -2.61165205e+00 7.48434450e+01 -11.1935 -4.7911 -0.0020 -0.0017 -0.0017 1.8769 15.6103 25.9201 45.6661 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 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|A|A|A 15.4251 25.1354 45.6566 62.8116 81.1577 110.1502 121.3909 173.7990 189.0273 206.3775 219.6479 226.2494 250.8740 289.5594 292.9161 315.9579 346.4834 396.6936 432.2127 438.1892 450.4194 458.7758 484.6891 528.4432 579.1213 629.5088 654.0528 671.4680 685.9584 704.2413 747.8765 805.8905 832.8171 854.9004 862.3197 895.0334 934.2203 975.8796 986.5431 994.4246 1067.8024 1091.1957 1110.6547 1121.6871 1124.6901 1143.5278 1189.3017 1224.3940 1242.6927 1264.4168 1290.9558 1312.8465 1334.5517 1346.1249 1386.0877 1387.6719 1394.4202 1457.4408 1467.2459 1470.0287 1472.7584 1486.3058 1501.9997 1578.2621 1607.4865 1644.9070 2965.8013 2980.7968 2988.0606 3073.3025 3083.8485 3091.3533 3140.6465 3164.0405 3197.6924 3527.8680 3538.3524 3582.8698 5.4946 4.5177 4.7004 6.1606 6.7551 5.5113 5.6269 16.6352 5.7127 4.9763 1.3002 2.5090 3.7279 1.8796 1.9852 4.8937 5.7070 4.1462 6.9686 3.0448 2.0847 3.0884 1.7666 4.3919 4.5241 1.2542 6.4626 5.7032 3.1439 9.0643 5.6670 3.4225 1.3272 1.6515 5.4531 1.6019 1.8340 1.3051 4.1126 4.9751 1.6974 2.5137 2.2968 2.2333 3.5448 1.3368 1.1962 1.7343 1.4455 1.1832 2.3461 1.2935 1.4257 2.9276 1.4355 1.3424 5.7496 1.1064 2.4747 1.0533 1.0906 1.9401 2.6042 5.6278 6.4952 4.3850 1.0809 1.0376 1.0694 1.0988 1.0968 1.0992 1.0922 1.0908 1.0953 1.0768 1.0766 1.0665 0.0008 0.0017 0.0058 0.0143 0.0262 0.0394 0.0489 0.2961 0.1203 0.1249 0.0370 0.0757 0.1382 0.0929 0.1004 0.2878 0.4037 0.3844 0.7670 0.3445 0.2492 0.3830 0.2445 0.7226 0.8940 0.2928 1.6288 1.5150 0.8716 2.6487 1.8675 1.3096 0.5424 0.7111 2.3891 0.7561 0.9431 0.7323 2.3583 2.8987 1.1403 1.7635 1.6693 1.6556 2.6418 1.0299 0.9969 1.5318 1.3152 1.1145 2.3037 1.3135 1.4960 3.1256 1.6249 1.5230 6.5868 1.3847 3.1389 1.3410 1.3937 2.5252 3.4616 8.2593 9.8887 6.9904 5.6016 5.4318 5.6257 6.1149 6.1456 6.1891 6.3472 6.4342 6.5989 7.8960 7.9418 8.0660 1.0085 0.4460 2.2857 1.4677 11.3395 10.1838 0.9205 0.0024 2.0920 0.0678 0.0208 1.0933 1.0427 60.3720 92.8833 0.3402 28.0748 33.1479 6.1017 8.4450 12.9200 7.3432 0.4662 8.2162 23.5554 191.5677 15.9724 7.8610 11.8130 6.0749 10.6714 28.7845 10.5569 75.5372 9.0261 9.9502 16.3301 3.7157 34.9502 13.8209 22.1031 86.1940 20.6652 64.0387 10.1061 1.5959 11.8182 299.7732 3.4564 108.8787 17.3552 16.0254 1.7808 162.7279 24.5718 4.0630 5.1413 42.0965 319.2282 14.7187 15.7079 73.5167 810.4947 103.0212 83.8874 196.3368 16.9625 22.5134 91.1806 32.8749 2.4669 33.2216 5.8599 2.0199 13.0029 8.8643 71.6137 5.1661 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 -0.04 0.05 -0.01 0.17 -0.05 -0.05 0.23 0.02 0.04 -0.14 0.00 0.05 -0.15 0.00 0.03 -0.16 -0.10 -0.07 0.07 0.01 0.07 -0.10 -0.09 -0.08 0.17 0.01 0.04 -0.15 0.01 0.02 -0.10 0.00 0.01 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