Gaussian 09 GINC-KIMIK2024 CBGUSER 000235562 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 363.0655999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7959.inp" -scrdir="/scratch/" chk=000235562.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 000235562 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 17 18 19 20 21 21 22 22 23 24 19 20 15 16 9 10 9 10 17 18 13 16 17 14 15 18 15 19 16 20 21 22 23 24 23 25 24 26 27 28 1.703 1.703 1.2013 1.2013 1.2151 1.2151 1.2152 1.2152 1.4933 1.4933 1.4075 1.5165 1.3962 1.4075 1.5166 1.3962 1.4981 1.4005 1.4981 1.4005 1.4097 1.4097 1.4047 1.4047 1.3903 1.0978 1.3903 1.0978 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 13 13 16 14 14 15 11 11 15 12 12 16 3 3 12 4 4 11 9 9 11 10 10 12 1 1 13 2 2 14 17 17 23 18 18 24 19 19 21 20 20 22 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 17 17 8 18 18 16 17 17 15 18 18 15 19 19 16 20 20 12 13 13 11 14 14 11 21 21 12 22 22 13 23 23 14 24 24 23 25 25 24 26 26 21 27 27 22 28 28 126.3454 116.9167 116.6833 126.345 116.9167 116.6838 117.0517 119.1459 123.7579 117.0499 119.1468 123.7587 119.1533 119.7326 121.1135 119.1544 119.7314 121.1137 123.0296 124.2164 112.6618 123.0284 124.2161 112.6633 121.933 117.1921 120.8509 121.9327 117.1926 120.8506 119.7707 119.3738 120.8542 119.7719 119.3723 120.8545 119.8994 119.5479 120.5521 119.8994 119.5469 120.5531 119.4174 120.0456 120.537 119.4176 120.0452 120.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 7 7 6 6 8 8 16 16 17 17 13 13 17 17 13 13 16 16 15 15 18 18 14 14 18 18 14 14 15 15 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 9 9 11 11 10 10 12 12 1 1 13 13 2 2 14 14 17 17 25 25 18 18 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 11 21 11 21 12 22 12 22 15 19 15 19 4 14 4 14 9 21 9 21 16 20 16 20 3 13 3 13 10 22 10 22 3 12 3 12 1 23 1 23 4 11 4 11 2 24 2 24 23 25 23 25 24 26 24 26 21 27 21 27 22 28 22 28 19 27 19 27 20 28 20 28 -39.743 138.4896 142.7698 -38.9976 -39.7212 138.5114 142.7912 -38.9762 5.8306 -174.4415 -176.5041 3.2239 137.2973 -39.3434 -40.2501 143.1093 174.3785 -3.7904 -8.1225 173.7086 5.8396 -174.4366 -176.496 3.2277 137.2893 -39.352 -40.257 143.1017 174.3771 -3.7918 -8.1251 173.7061 -143.3018 33.2929 36.9742 -146.4312 179.4768 -0.9341 -0.8007 178.7884 -143.31 33.2839 36.9702 -146.4359 179.4757 -0.9377 -0.8061 178.7805 -176.2231 4.0628 2.0298 -177.6843 -176.2245 4.0602 2.0284 -177.6869 178.7417 -1.1842 -0.849 179.2251 178.74 -1.1853 -0.8482 179.2265 0.3158 -179.7586 -179.973 -0.0474 0.3175 -179.7576 -179.9701 -0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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= 12880 NPrTT= 66944 LenC2= 10909 LenP2D= 34926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00529 0.00729 0.00874 0.01447 0.01518 0.01539 0.01598 0.01615 0.01695 0.01839 0.01907 0.02010 0.02052 0.02060 0.02077 0.02097 0.02104 0.02134 0.02141 0.02298 0.03341 0.04324 0.09333 0.09483 0.15757 0.15997 0.15998 0.16002 0.20654 0.21704 0.22494 0.22658 0.23108 0.23528 0.24459 0.24563 0.24873 0.24939 0.24951 0.24989 0.24994 0.25011 0.25163 0.25239 0.26668 0.27413 0.29306 0.29775 0.30486 0.31357 0.31711 0.32589 0.33207 0.33905 0.33926 0.34292 0.34318 0.34691 0.35533 0.38699 0.41548 0.42055 0.42971 0.43973 0.45025 0.45095 0.45916 0.46729 0.47132 0.47572 0.51678 0.73228 0.97408 0.97557 0.97681 0.99557 1.04195 RFO step: Lambda=-2.61106539D-07. 1 2 3 0.00129615 0.00000168 0.00000000 0.00000162 0.00000044 0.00000044 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 R29 R30 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40264 3.40264 2.37894 2.37894 2.43015 2.43015 2.43370 2.43370 2.81532 2.81528 2.69677 2.85649 2.67179 2.69675 2.85643 2.67173 2.83310 2.68773 2.83308 2.68773 2.65940 2.65940 2.66640 2.66642 2.65944 2.06600 2.65945 2.06601 2.06578 2.06578 2.18861 2.05076 2.04150 2.18864 2.05068 2.04152 2.07435 2.07776 2.12217 2.07444 2.07779 2.12206 2.05251 2.07490 2.15567 2.05247 2.07488 2.15572 2.10130 2.15631 2.02417 2.10136 2.15627 2.02413 2.12300 2.03342 2.12403 2.12287 2.03355 2.12406 2.13377 2.03641 2.11279 2.13377 2.03641 2.11278 2.08253 2.08751 2.11306 2.08250 2.08753 2.11306 2.09340 2.08847 2.10115 2.09341 2.08847 2.10115 -0.73674 2.32675 2.47394 -0.74576 -0.73472 2.32902 2.47637 -0.74308 0.15231 -2.97415 -3.12996 0.02677 2.48070 -0.60546 -0.51649 2.68053 3.01083 -0.04860 -0.27544 2.94831 0.15191 -2.97438 -3.13035 0.02655 2.48159 -0.60507 -0.51562 2.68091 3.01147 -0.04823 -0.27478 2.94871 -2.64559 0.43915 0.48011 -2.71834 -3.11040 0.00802 0.04727 -3.11749 -2.64468 0.43955 0.48084 -2.71811 -3.11044 0.00799 0.04742 -3.11734 -3.02895 0.09817 0.03449 -3.12158 -3.02946 0.09790 0.03422 -3.12161 3.09724 -0.02491 -0.02242 3.13861 3.09739 -0.02493 -0.02228 3.13859 0.00143 3.12344 -3.12548 -0.00347 0.00143 3.12360 -3.12571 -0.00354 0.00003 0.00003 -0.00009 -0.00007 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00003 -0.00008 -0.00006 0.00006 0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00004 0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00005 0.00002 0.00007 -0.00007 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00011 0.00011 -0.00003 -0.00003 -0.00001 0.00000 0.00012 0.00015 -0.00013 0.00008 -0.00001 -0.00012 0.00013 0.00004 -0.00012 0.00007 -0.00010 0.00007 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00022 -0.00011 -0.00012 0.00020 -0.00004 -0.00015 0.00017 0.00006 -0.00028 0.00009 0.00004 -0.00018 -0.00005 0.00009 -0.00005 -0.00002 0.00010 -0.00009 -0.00006 0.00008 -0.00003 -0.00012 0.00011 0.00001 0.00002 0.00006 -0.00008 0.00013 -0.00004 -0.00009 0.00013 0.00006 -0.00018 0.00013 0.00005 -0.00017 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00011 -0.00008 -0.00003 0.00010 -0.00008 -0.00002 0.00057 0.00066 0.00074 0.00084 -0.00099 -0.00110 -0.00123 -0.00134 0.00002 0.00046 -0.00041 0.00002 0.00037 0.00028 0.00078 0.00070 0.00035 0.00024 -0.00006 -0.00016 0.00040 0.00068 -0.00005 0.00023 -0.00013 -0.00010 0.00031 0.00035 -0.00019 -0.00008 -0.00063 -0.00052 -0.00012 -0.00016 -0.00058 -0.00062 -0.00062 -0.00019 -0.00016 0.00027 -0.00063 -0.00055 -0.00092 -0.00084 -0.00058 -0.00018 -0.00028 0.00012 -0.00044 -0.00006 -0.00034 0.00004 -0.00003 0.00017 -0.00012 0.00007 0.00050 0.00015 0.00009 -0.00026 0.00036 0.00014 -0.00002 -0.00024 0.00017 0.00053 -0.00022 0.00014 0.00017 0.00039 -0.00003 0.00019 0.00005 0.00005 -0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00004 -0.00006 -0.00003 0.00017 -0.00026 -0.00007 0.00018 -0.00020 -0.00003 0.00010 -0.00008 0.00007 -0.00009 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00004 -0.00012 0.00002 0.00007 -0.00016 0.00008 0.00008 0.00009 -0.00006 0.00006 0.00009 -0.00010 0.00011 0.00008 -0.00014 0.00006 0.00007 -0.00010 0.00003 0.00002 -0.00019 0.00012 0.00006 -0.00013 0.00012 0.00000 -0.00013 0.00015 0.00008 -0.00021 0.00013 -0.00008 -0.00014 0.00021 -0.00010 -0.00011 0.00021 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00011 0.00008 0.00002 -0.00012 0.00009 0.00003 -0.00103 -0.00078 -0.00065 -0.00040 -0.00219 -0.00213 -0.00222 -0.00217 -0.00077 -0.00101 -0.00006 -0.00030 0.00185 0.00078 0.00113 0.00006 0.00043 0.00018 0.00117 0.00092 -0.00092 -0.00114 -0.00009 -0.00031 0.00008 0.00093 -0.00076 0.00010 0.00009 0.00005 0.00094 0.00090 0.00088 0.00001 0.00113 0.00026 0.00053 0.00014 0.00027 -0.00011 -0.00097 0.00015 -0.00073 0.00039 0.00053 0.00027 0.00029 0.00003 -0.00014 -0.00027 0.00010 -0.00003 0.00020 -0.00008 0.00025 -0.00003 -0.00022 -0.00002 0.00014 0.00034 -0.00021 0.00004 0.00003 0.00029 -0.00026 -0.00046 -0.00013 -0.00033 -0.00029 -0.00055 0.00000 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00006 0.00011 0.00004 -0.00017 -0.00008 0.00007 -0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00008 -0.00005 0.00004 0.00004 -0.00006 0.00026 0.00000 -0.00022 0.00018 -0.00006 -0.00008 0.00002 -0.00004 0.00002 0.00005 0.00000 -0.00006 -0.00003 -0.00011 0.00010 -0.00006 -0.00002 0.00013 0.00002 -0.00007 0.00007 0.00021 -0.00025 0.00004 0.00005 -0.00008 0.00003 0.00003 -0.00006 0.00003 -0.00004 0.00010 -0.00006 0.00000 0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00047 -0.00012 0.00009 0.00043 -0.00318 -0.00323 -0.00345 -0.00351 -0.00075 -0.00055 -0.00047 -0.00028 0.00222 0.00107 0.00192 0.00076 0.00078 0.00042 0.00111 0.00075 -0.00051 -0.00046 -0.00014 -0.00008 -0.00005 0.00084 -0.00044 0.00045 -0.00010 -0.00003 0.00031 0.00038 0.00076 -0.00016 0.00055 -0.00037 -0.00010 -0.00005 0.00011 0.00016 -0.00159 -0.00040 -0.00165 -0.00045 -0.00005 0.00009 0.00001 0.00015 -0.00059 -0.00033 -0.00024 0.00002 0.00017 0.00008 0.00013 0.00004 0.00028 0.00013 0.00023 0.00008 0.00014 0.00018 0.00001 0.00005 -0.00009 0.00007 -0.00035 -0.00020 -0.00012 -0.00016 -0.00003 -0.00006 3.40264 3.40264 2.37898 2.37899 2.43011 2.43011 2.43365 2.43365 2.81537 2.81539 2.69681 2.85632 2.67171 2.69682 2.85636 2.67174 2.83307 2.68772 2.83305 2.68771 2.65939 2.65939 2.66641 2.66640 2.65944 2.06600 2.65944 2.06600 2.06577 2.06577 2.18870 2.05068 2.04145 2.18869 2.05072 2.04146 2.07461 2.07776 2.12195 2.07462 2.07773 2.12198 2.05253 2.07486 2.15569 2.05253 2.07489 2.15566 2.10127 2.15620 2.02427 2.10130 2.15625 2.02426 2.12302 2.03335 2.12410 2.12308 2.03329 2.12410 2.13382 2.03633 2.11282 2.13380 2.03636 2.11282 2.08248 2.08761 2.11300 2.08250 2.08760 2.11299 2.09340 2.08848 2.10115 2.09338 2.08848 2.10115 -0.73720 2.32663 2.47403 -0.74533 -0.73790 2.32578 2.47292 -0.74658 0.15156 -2.97470 -3.13043 0.02650 2.48292 -0.60439 -0.51457 2.68129 3.01161 -0.04818 -0.27433 2.94907 0.15140 -2.97484 -3.13048 0.02647 2.48154 -0.60423 -0.51606 2.68136 3.01137 -0.04826 -0.27446 2.94909 -2.64483 0.43899 0.48066 -2.71870 -3.11050 0.00797 0.04739 -3.11733 -2.64627 0.43915 0.47919 -2.71857 -3.11048 0.00808 0.04743 -3.11719 -3.02954 0.09784 0.03424 -3.12156 -3.02928 0.09798 0.03435 -3.12157 3.09752 -0.02478 -0.02219 3.13869 3.09753 -0.02475 -0.02227 3.13864 0.00134 3.12350 -3.12583 -0.00366 0.00131 3.12345 -3.12574 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000027 0.008524 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.632773e-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 R29 R30 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 17 18 19 20 21 21 22 22 23 24 19 20 15 16 9 10 9 10 17 18 13 16 17 14 15 18 15 19 16 20 21 22 23 24 23 25 24 26 27 28 1.8006 1.8006 1.2589 1.2589 1.286 1.286 1.2879 1.2879 1.4898 1.4898 1.4271 1.5116 1.4139 1.4271 1.5116 1.4138 1.4992 1.4223 1.4992 1.4223 1.4073 1.4073 1.411 1.411 1.4073 1.0933 1.4073 1.0933 1.0932 1.0932 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 6 8 13 13 16 14 14 15 11 11 15 12 12 16 3 3 12 4 4 11 9 9 11 10 10 12 1 1 13 2 2 14 17 17 23 18 18 24 19 19 21 20 20 22 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 17 17 8 18 18 16 17 17 15 18 18 15 19 19 16 20 20 12 13 13 11 14 14 11 21 21 12 22 22 13 23 23 14 24 24 23 25 25 24 26 26 21 27 27 22 28 28 125.3978 117.5001 116.9694 125.4 117.4952 116.9705 118.8515 119.0468 121.5915 118.8564 119.0484 121.5851 117.6001 118.883 123.5108 117.598 118.8822 123.5136 120.3956 123.5474 115.9765 120.3991 123.545 115.974 121.6387 116.5065 121.6982 121.6313 116.5136 121.6995 122.2558 116.6779 121.0539 122.2562 116.6778 121.0535 119.3201 119.6054 121.0692 119.3186 119.6068 121.0694 119.9427 119.6607 120.3871 119.9433 119.6606 120.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 7 7 6 6 8 8 16 16 17 17 13 13 17 17 13 13 16 16 15 15 18 18 14 14 18 18 14 14 15 15 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 9 9 11 11 10 10 12 12 1 1 13 13 2 2 14 14 17 17 25 25 18 18 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 11 21 11 21 12 22 12 22 15 19 15 19 4 14 4 14 9 21 9 21 16 20 16 20 3 13 3 13 10 22 10 22 3 12 3 12 1 23 1 23 4 11 4 11 2 24 2 24 23 25 23 25 24 26 24 26 21 27 21 27 22 28 22 28 19 27 19 27 20 28 20 -42.2119 133.3129 141.7463 -42.729 -42.0964 133.4427 141.8857 -42.5751 8.7266 -170.4063 -179.3333 1.5338 142.1338 -34.6904 -29.5927 153.5831 172.5077 -2.7848 -15.7815 168.926 8.704 -170.4192 -179.3556 1.5212 142.1849 -34.6678 -29.5427 153.6047 172.5443 -2.7636 -15.7436 168.9485 -151.5811 25.1615 27.5083 -155.7491 -178.213 0.4594 2.7086 -178.619 -151.5289 25.1844 27.5503 -155.7364 -178.2149 0.4579 2.7171 -178.6102 -173.546 5.6247 1.9759 -178.8534 -173.5751 5.6093 1.9608 -178.8548 177.4589 -1.4272 -1.2846 179.8292 177.4671 -1.4282 -1.2768 179.828 0.0817 178.9597 -179.0765 -0.1986 0.082 178.9692 -179.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.0655999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896620 0.000000 2.862909 6.156795 0.000000 6.156849 2.862871 4.815036 0.000000 6.608346 4.006598 6.366159 2.863088 0.000000 4.006078 6.608366 2.862900 6.366034 7.275909 0.000000 6.612750 5.896597 6.952119 3.881038 2.168716 8.381382 0.000000 5.896503 6.612725 3.881379 6.952308 8.381538 2.168715 9.717969 0.000000 5.975355 4.891926 6.069389 3.037542 1.215113 7.307836 1.215172 8.592723 0.000000 4.891692 5.975347 3.037656 6.069429 7.307946 1.215116 8.592661 1.215172 7.472048 0.000000 3.995012 4.403028 3.554032 2.393531 2.888344 4.994509 3.513706 6.266421 2.526863 5.151114 0.000000 4.402934 3.995022 2.393542 3.554077 4.994732 2.888218 6.266374 3.513774 5.151175 2.526843 2.873287 0.000000 2.688847 5.308195 2.389811 3.513631 4.231414 3.966088 4.690357 5.453239 3.803187 4.319888 1.407527 2.508946 0.000000 5.308141 2.688864 3.513590 2.389806 3.966390 4.231340 5.453188 4.690417 4.319972 3.803183 2.508960 1.407536 2.876861 0.000000 3.026547 5.174743 1.201284 3.882228 5.230761 2.905498 5.998763 4.079520 5.028613 3.034092 2.505935 1.516550 1.498066 2.494508 0.000000 5.174742 3.026577 3.882198 1.201290 2.905736 5.230605 4.079360 5.998866 3.034092 5.028599 1.516547 2.505949 2.494522 1.498060 2.830573 0.000000 4.485787 5.145465 4.758734 3.043530 2.312867 6.113598 2.310061 7.558511 1.493313 6.404241 1.396220 4.220158 2.417608 3.749674 3.784274 2.569552 0.000000 5.145300 4.485786 3.043585 4.758778 6.113791 2.312863 7.558476 2.310059 6.404289 1.493305 4.220132 1.396209 3.749624 2.417617 2.569554 3.784276 5.519962 0.000000 1.702990 6.634680 2.985853 4.717515 4.940793 4.412647 4.939602 6.210679 4.273427 5.072506 2.428510 3.750498 1.400463 4.253289 2.524620 3.790357 2.782945 4.826532 0.000000 6.634612 1.702991 4.717465 2.985830 4.413028 4.940805 6.210696 4.939585 5.072649 4.273419 3.750531 2.428503 4.253291 1.400464 3.790338 2.524617 4.826619 2.782944 5.607359 0.000000 3.975664 6.520129 5.088515 4.391753 3.464658 6.419978 2.799012 8.129209 2.478129 6.942432 2.440339 5.068928 2.805853 4.899692 4.303597 3.854897 1.409678 6.311703 2.413401 6.067827 0.000000 6.519973 3.975647 4.391790 5.088549 6.420216 3.464765 8.129207 2.798912 6.942513 2.478135 5.068917 2.440332 4.899655 2.805864 3.854899 4.303599 6.311727 1.409685 6.067755 2.413399 7.267626 0.000000 2.687004 7.162941 4.364832 5.078750 4.642335 5.684056 4.167838 7.540013 3.764144 6.371741 2.819038 4.883874 2.439705 5.103704 3.817383 4.331213 2.423652 6.023997 1.404670 6.396952 1.390313 7.165905 0.000000 7.162824 2.686990 5.078733 4.364842 5.684381 4.642417 7.540043 4.167751 6.371870 3.764137 4.883889 2.819028 5.103687 2.439714 4.331200 3.817386 6.024062 2.423649 6.396916 1.404676 7.165951 1.390302 7.328297 0.000000 4.852270 7.227161 6.172124 5.113957 3.724050 7.452490 2.545505 9.198833 2.660988 8.004212 3.427789 6.126537 3.903544 5.862160 5.401243 4.736156 2.172269 7.361114 3.415397 6.950850 1.097814 8.265494 2.165612 8.088939 0.000000 7.226961 4.852258 5.114010 6.172171 7.452700 3.724195 9.198830 2.545311 8.004278 2.660984 6.126512 3.427777 5.862104 3.903556 4.736155 5.401246 7.361117 2.172266 6.950743 3.415403 8.265465 1.097816 8.088856 2.165614 9.264966 0.000000 2.839221 8.247997 5.073439 6.151465 5.571660 6.281240 4.862762 8.242336 4.639387 7.094674 3.913196 5.846158 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97497 1.00860 1.09992 0.91308 1.79801 1.78857 1.80200 0.22683 0.22777 0.22697 0.87297 0.75138 0.91816 0.78906 0.60656 0.91534 0.74384 1.22400 0.97497 1.00860 1.09993 0.91307 1.79801 1.78857 1.80200 0.22683 0.22777 0.22697 0.87298 0.75139 0.91815 0.78909 0.60656 0.91530 1.13249 0.85910 0.98070 0.85574 1.26957 1.13969 0.98344 0.32739 0.25633 0.26888 1.13249 0.85910 0.98070 0.85575 1.26954 1.13960 0.98355 0.32744 0.25640 0.26878 1.13262 0.85889 0.98508 0.91052 1.26672 1.06123 1.01606 0.37079 0.24255 0.30948 1.13262 0.85889 0.98508 0.91053 1.26670 1.06127 1.01605 0.37074 0.24261 0.30948 1.13261 0.85890 0.98497 0.90792 0.94396 1.33393 1.06749 0.17230 0.41323 0.33760 1.13261 0.85890 0.98497 0.90792 0.94388 1.33383 1.06768 0.17221 0.41320 0.33772 1.15949 0.83055 0.89880 0.56314 0.98887 1.00835 0.98815 0.10381 0.17182 0.25746 1.15949 0.83055 0.89880 0.56313 0.98885 1.00835 0.98817 0.10368 0.17188 0.25752 1.17430 0.81367 0.75254 0.47378 0.90732 0.91927 0.79783 -0.07017 -0.09402 0.15855 1.17430 0.81367 0.75254 0.47377 0.90728 0.91930 0.79784 -0.07007 -0.09410 0.15854 1.17426 0.81374 0.74910 0.42739 0.90753 0.91550 0.81740 -0.07003 -0.32893 0.16692 1.17426 0.81374 0.74910 0.42740 0.90750 0.91550 0.81744 -0.06993 -0.32903 0.16689 1.17445 0.81367 0.78210 0.37730 0.90895 0.85618 0.76588 0.18819 0.13773 0.12838 1.17445 0.81367 0.78210 0.37729 0.90892 0.85609 0.76601 0.18823 0.13781 0.12827 1.17433 0.81374 0.76178 0.40102 0.89059 0.84534 0.85425 -0.10708 -0.04432 0.17150 1.17433 0.81374 0.76178 0.40103 0.89057 0.84537 0.85425 -0.10695 -0.04436 0.17142 1.17434 0.81374 0.74681 0.71830 0.91610 0.86405 0.82387 0.15840 -0.01645 0.25009 1.17434 0.81374 0.74681 0.71830 0.91606 0.86408 0.82388 0.15844 -0.01648 0.25010 1.17438 0.81398 0.75684 0.56812 0.95052 0.90692 0.76179 0.16493 0.05550 0.21264 1.17438 0.81398 0.75684 0.56813 0.95044 0.90695 0.76183 0.16493 0.05552 0.21263 1.17436 0.81402 0.75489 0.52300 0.89389 0.95499 0.77705 -0.00862 0.12712 0.19362 1.17436 0.81402 0.75489 0.52300 0.89385 0.95503 0.77706 -0.00856 0.12713 0.19353 0.50489 0.21170 0.50489 0.21170 0.50851 0.21709 0.50851 0.21709 -0.0005 -0.0009 -2.3161 2.3161 -158.0204 -149.1685 -150.5956 -34.8878 0.0158 0.0089 -5.4255 3.4263 1.9992 -34.8878 0.0158 0.0089 -0.0511 -0.0326 -49.6763 -0.0007 -0.0055 -46.4515 0.0048 -0.0036 -29.5536 13.2641 -5891.4908 -4210.4653 -434.6012 -416.6433 1.1011 -123.6287 0.6539 0.6914 0.7402 -1566.5076 -951.9372 -837.5004 0.3558 0.2642 9.7028 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 0 363.0655999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320939 0.000000 2.989055 6.372187 0.000000 6.371888 2.989514 5.066504 0.000000 6.742675 4.387493 6.494984 2.851146 0.000000 4.385081 6.743072 2.846772 6.494035 7.312046 0.000000 6.774063 6.129728 7.099635 3.704084 2.287133 8.557969 0.000000 6.131115 6.773714 3.705000 7.099714 8.558918 2.287155 9.882613 0.000000 6.078273 5.168716 6.155551 2.886069 1.285978 7.390006 1.287858 8.720142 0.000000 5.168535 6.078323 2.884723 6.155157 7.390686 1.285980 8.719647 1.287856 7.540931 0.000000 4.138151 4.652543 3.631972 2.407387 2.949270 5.064148 3.586563 6.336151 2.535412 5.177901 0.000000 4.652551 4.138142 2.407320 3.631757 5.065206 2.948374 6.335440 3.587039 5.177958 2.535274 2.881168 0.000000 2.828181 5.570714 2.432775 3.596391 4.295023 4.081001 4.781167 5.517912 3.826853 4.366633 1.427067 2.552959 0.000000 5.570704 2.828189 3.596588 2.432738 4.082681 4.294607 5.516923 4.781383 4.366763 3.826790 2.552940 1.427058 2.961386 0.000000 3.223186 5.353967 1.258883 4.007452 5.276741 2.973607 6.066363 4.078243 5.035353 3.007343 2.503313 1.511560 1.499210 2.530493 0.000000 5.353915 3.223263 4.007707 1.258882 2.976010 5.275950 4.077282 6.066761 3.007803 5.035214 1.511589 2.503268 2.530462 1.499200 2.858188 0.000000 4.598837 5.436744 4.840865 2.950097 2.375404 6.252850 2.370310 7.695886 1.489803 6.503967 1.413851 4.273641 2.448415 3.825647 3.802964 2.554020 0.000000 5.436741 4.598833 2.949669 4.840635 6.253809 2.375325 7.695185 2.370303 6.503987 1.489782 4.273641 1.413819 3.825651 2.448400 2.553887 3.802913 5.645577 0.000000 1.800597 6.936429 3.030055 4.764775 4.985907 4.654537 5.018472 6.355277 4.284417 5.224755 2.453606 3.856574 1.422283 4.376404 2.573904 3.826303 2.800732 4.991971 0.000000 6.936416 1.800598 4.764952 3.030194 4.656386 4.986138 6.354109 5.018221 5.224847 4.284436 3.856550 2.453590 4.376402 1.422286 3.826323 2.573931 4.991946 2.800722 5.784603 0.000000 4.066100 6.827894 5.168134 4.297290 3.494453 6.649587 2.842584 8.316449 2.464023 7.111555 2.463821 5.162417 2.847244 5.003752 4.345481 3.845978 1.407295 6.494412 2.440026 6.262832 0.000000 6.827879 4.066118 4.297075 5.168060 6.650737 3.495145 8.315564 2.841795 7.111556 2.464099 5.162413 2.463808 5.003757 2.847260 3.845912 4.345482 6.494392 1.407295 6.262844 2.440045 7.507208 0.000000 2.741246 7.476717 4.417418 5.046506 4.673808 5.951687 4.230158 7.723526 3.762852 6.557067 2.839753 4.990979 2.466625 5.222076 3.861648 4.340224 2.429130 6.216339 1.410998 6.593432 1.407314 7.404617 0.000000 7.476692 2.741252 5.046525 4.417485 5.953177 4.674468 7.722426 4.229484 6.557080 3.762917 4.990951 2.839730 5.222069 2.466630 4.340205 3.861665 6.216294 2.429117 6.593425 1.411006 7.404591 1.407320 7.563686 0.000000 4.922917 7.528648 6.248114 4.976201 3.738343 7.688962 2.571427 9.397930 2.642486 8.182881 3.445985 6.214993 3.940373 5.956438 5.438255 4.713378 2.167008 7.549267 3.438224 7.146357 1.093282 8.518771 2.182624 8.339390 0.000000 7.528644 4.922939 4.975860 6.248020 7.690031 3.739467 9.397092 2.570054 8.182883 2.642640 6.215006 3.445977 5.956455 3.940390 4.713291 5.438258 7.549266 2.167025 7.146387 3.438246 8.518798 1.093283 8.339443 2.182633 9.539059 0.000000 2.838121 8.566939 5.115621 6.112286 5.590920 6.586355 4.920113 8.445690 4.635580 7.308714 3.932876 5.962284 3.451737 6.287363 4.741843 5.432176 3.424611 7.120914 2.170834 7.665178 2.175300 8.360318 1.093163 8.595865 2.524504 9.254624 0.000000 8.566915 2.838127 6.112317 5.115758 6.587918 5.591872 8.444509 4.919172 7.308725 4.635682 5.962257 3.932853 6.287356 3.451742 5.432159 4.741872 7.120868 3.424601 7.665173 2.170840 8.360296 2.175302 8.595868 1.093163 9.254573 2.524508 9.638166 0.000000 0.2404963 0.2063280 0.1164411 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= 249 250 251 251 251 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 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= 12880 NPrTT= 66944 LenC2= 10821 LenP2D= 34485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.05D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 250 250 250 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2014.51123985913 -2014.26107971075 0.250160148380 -2014.93174497052 -0.670665259774 -2015.00357464832 -0.071829677793 -2015.10828809294 -0.104713444627 -2015.11406386846 -0.005775775521 -2015.11993575163 -0.005871883165 -2015.12068874544 -0.000752993810 -2015.12078531605 -0.000096570609 -2015.12079200057 -0.000006684520 -2015.12100070290 -0.000208702336 -2015.12100059066 0.000000112249 -2015.12100082998 -0.000000239328 -2015.12100122553 -0.000000395550 -2015.12100144614 -0.000000220607 -2015.12100145785 -0.000000011705 -2015.12100145889 -0.000000001045 -2015.12100145905 -0.000000000156 -2015.12100145897 0.000000000076 -2015.12100145909 -0.000000000124 -2015.12100146 20 2.009928090517e+03 -9.412945562054e+03 3.055029021763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353232. IVT= 230862 IEndB= 230862 NGot= 939524096 MDV= 327475545 LenX= 327475545 LenY= 327405408 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98215452e-04 -3.50695187e-04 -9.11228938e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.020789618 0.047005736 -0.000802411 -0.020788043 -0.047005428 -0.000754680 0.042671397 0.053401210 0.046084623 -0.042649025 -0.053370617 0.046131812 0.046003425 -0.078451242 -0.040506178 -0.046035383 0.078428339 -0.040504060 -0.096387572 0.007902364 0.024464430 0.096411209 -0.007890836 0.024381701 0.044824517 0.061262054 0.013776861 -0.044814914 -0.061248698 0.013844135 0.004081027 -0.010930419 -0.003387882 -0.004092938 0.010926105 -0.003386798 0.002866164 -0.000851227 0.001924814 -0.002859197 0.000854583 0.001921291 -0.033835592 -0.058502425 -0.039851681 0.033812322 0.058477540 -0.039891298 -0.004721358 0.010691283 0.002709434 0.004729217 -0.010696938 0.002713625 -0.018460690 -0.021092709 -0.001153714 0.018460260 0.021090177 -0.001184017 -0.013380706 -0.009448097 -0.002422593 0.013382099 0.009454907 -0.002440271 -0.001837165 0.008963118 -0.001154945 0.001832146 -0.008967630 -0.001146804 0.002461519 -0.000984771 0.000621785 -0.002462042 0.000984331 0.000624397 0.000827727 -0.000389782 -0.000305799 -0.000828023 0.000389075 -0.000305776 0.096411209 0.031947424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2015.16854790344 -2015.16877899081 -0.000231087376 -2015.16876121258 0.000017778229 -2015.16878234628 -0.000021133697 -2015.16878072000 0.000001626282 -2015.16899754530 -0.000216825296 -2015.16899394989 0.000003595407 -2015.16899816683 -0.000004216942 -2015.16899744263 0.000000724198 -2015.16899826006 -0.000000817427 -2015.16899833984 -0.000000079779 -2015.16899834141 -0.000000001566 -2015.16899834140 0.000000000004 -2015.16899834150 -0.000000000098 -2015.16899834151 -0.000000000009 -2015.16899834 15 2.007915024760e+03 -9.307389140662e+03 3.003654082819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353232. IVT= 230862 IEndB= 230862 NGot= 939524096 MDV= 327475545 LenX= 327475545 LenY= 327405408 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743345 -100.743326 -18.826863 -18.826821 -18.826693 -18.826672 -18.809486 -18.809446 -14.237317 -14.237294 -10.049443 -10.049405 -10.028057 -10.028040 -10.017300 -10.017282 -9.997284 -9.997271 -9.994204 -9.994195 -9.981488 -9.981480 -9.977667 -9.977661 -9.222168 -9.222148 -7.048460 -7.048441 -7.034498 -7.034479 -7.032909 -7.032889 -1.136836 -1.136814 -1.009284 -1.006920 -0.982225 -0.982201 -0.878221 -0.872401 -0.829451 -0.825674 -0.797954 -0.761224 -0.757011 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0.373739 0.387931 0.390348 0.406090 0.417753 0.421648 0.450108 0.451990 0.453746 0.456319 0.464860 0.476165 0.490399 0.495903 0.504375 0.510526 0.512157 0.523615 0.541767 0.544839 0.554475 0.557401 0.574659 0.579368 0.579393 0.594780 0.598541 0.603660 0.611974 0.618508 0.640277 0.648966 0.666388 0.668196 0.681404 0.700494 0.710297 0.712974 0.717503 0.722717 0.736999 0.755523 0.772825 0.775817 0.784488 0.792048 0.813300 0.828164 0.830703 0.840959 0.847844 0.869980 0.873787 0.888017 0.903370 0.919863 0.929694 0.931335 0.941573 0.988087 1.006543 1.024387 1.047117 1.056276 1.078569 1.095509 1.111910 1.124385 1.131043 1.165213 1.169158 1.179242 1.191176 1.282230 1.295150 1.375213 1.375302 1.551123 1.561384 1.631707 1.656963 1.730058 1.750562 5.846204 5.847703 5.874059 5.876100 5.899492 5.903993 8.834383 8.844290 22.158167 22.366923 22.483220 22.505394 22.527375 22.533141 22.564199 22.574992 22.623746 22.631561 22.648691 22.656856 22.733710 22.741223 31.301272 31.302211 41.431432 41.433908 41.486818 41.501366 41.531986 41.540239 217.744755 217.760151 137.016771 137.016771 29.116429 29.116423 29.116688 29.116694 29.116036 29.116034 22.047057 22.047056 15.953443 15.954661 15.955105 15.955300 15.952420 15.953103 15.951372 15.952411 15.952129 15.952442 15.953312 15.954038 15.953951 15.954286 21.398435 21.398432 20.478653 20.478653 20.497465 20.497465 20.498990 20.498991 2.502050 2.502169 2.590942 2.641619 2.827810 2.828048 1.715060 1.717391 2.347721 2.322273 1.676380 2.253135 2.199484 1.716085 2.030778 2.134567 2.073061 1.610531 1.638366 1.708071 1.730520 2.363812 2.072447 1.515626 1.710358 2.161842 1.588559 1.972981 1.803350 2.025395 1.694488 1.824500 2.403146 1.887793 1.327304 2.130486 1.990132 1.508565 1.806588 1.661436 1.551810 1.999825 1.562421 1.685368 1.699835 1.812061 2.104860 2.399491 1.969201 1.265071 2.448900 2.428364 2.071608 2.331196 2.234192 2.400885 2.458343 2.433863 2.456394 2.507942 2.031008 2.345175 2.525452 2.212857 1.574576 1.931475 2.308808 2.000709 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2.887808 2.988422 3.131357 3.182638 3.228228 3.083862 2.785842 3.337872 3.200483 3.569259 3.242883 3.603420 3.730564 3.235615 3.216621 4.971537 4.978694 5.192338 5.222839 5.346471 5.353320 16.514575 16.514721 16.577678 16.570311 16.508161 16.507120 34.896165 34.912403 57.414569 57.406882 57.410064 57.412661 57.406668 57.408998 57.398882 57.404444 57.396657 57.403757 57.399532 57.389976 57.387394 57.389976 80.067556 80.067502 105.850961 105.850538 105.843799 105.842168 105.839278 105.837983 562.003117 562.020115 2.007915024760D+03 PT6132.700S 2017-12-17T09:02:30.000+01:00 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 O O O O N N C C C C C C C C C C C C C C H H H H 0.111955 0.111962 -0.073338 -0.073360 -0.153944 -0.153951 -0.152908 -0.152921 0.029562 0.029572 0.166915 0.166925 0.427118 0.427131 -0.132830 -0.132836 0.238854 0.238841 -0.449245 -0.449255 -0.365610 -0.365628 -0.204326 -0.204312 0.283411 0.283419 0.274399 0.274400 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247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22397 0.97532 1.00894 1.10234 0.91652 1.79916 1.78572 1.80199 0.22705 0.22847 0.22735 0.88359 0.70894 0.91356 0.83920 0.61300 0.93666 0.74386 1.22397 0.97532 1.00894 1.10234 0.91653 1.79916 1.78572 1.80199 0.22705 0.22847 0.22735 0.88357 0.70895 0.91356 0.83921 0.61301 0.93664 1.13260 0.85902 0.98444 0.87921 1.24901 1.13994 0.95805 0.33592 0.28028 0.29695 1.13260 0.85902 0.98445 0.87919 1.24900 1.13978 0.95821 0.33601 0.28036 0.29677 1.13279 0.85877 0.99509 0.93452 1.24975 1.05630 0.97104 0.39253 0.28648 0.29417 1.13279 0.85877 0.99508 0.93456 1.24983 1.05606 0.97121 0.39238 0.28628 0.29442 1.13279 0.85878 0.99483 0.93272 0.90802 1.29684 1.07302 0.20335 0.42672 0.34587 1.13279 0.85878 0.99482 0.93272 0.90763 1.29703 1.07326 0.20303 0.42677 0.34622 1.15966 0.83051 0.89262 0.65141 0.96493 0.98295 0.96167 0.12108 0.18338 0.22894 1.15966 0.83051 0.89262 0.65133 0.96487 0.98294 0.96176 0.12063 0.18324 0.22948 1.17434 0.81369 0.75178 0.50163 0.90375 0.91291 0.78915 -0.05931 -0.11085 0.19395 1.17434 0.81369 0.75179 0.50159 0.90376 0.91295 0.78912 -0.05931 -0.11076 0.19395 1.17431 0.81377 0.74855 0.46735 0.90595 0.90386 0.80581 -0.10743 -0.37012 0.17826 1.17431 0.81377 0.74855 0.46729 0.90592 0.90386 0.80585 -0.10731 -0.36999 0.17807 1.17452 0.81369 0.78097 0.41274 0.89890 0.85473 0.74121 0.17073 0.14741 0.14390 1.17452 0.81369 0.78097 0.41286 0.89885 0.85456 0.74141 0.17090 0.14755 0.14367 1.17436 0.81377 0.76327 0.39438 0.89155 0.84200 0.84243 -0.12396 -0.06698 0.18195 1.17436 0.81377 0.76326 0.39443 0.89156 0.84203 0.84243 -0.12391 -0.06705 0.18196 1.17448 0.81377 0.74143 0.76786 0.90600 0.82656 0.80038 0.14790 -0.03664 0.25026 1.17448 0.81377 0.74144 0.76780 0.90597 0.82658 0.80038 0.14790 -0.03666 0.25029 1.17439 0.81398 0.75842 0.57557 0.96186 0.90409 0.74550 0.16456 0.05238 0.21243 1.17439 0.81398 0.75842 0.57561 0.96184 0.90410 0.74549 0.16453 0.05255 0.21236 1.17439 0.81403 0.75677 0.53312 0.89742 0.95572 0.75946 -0.02759 0.12914 0.20548 1.17439 0.81403 0.75676 0.53314 0.89738 0.95575 0.75948 -0.02763 0.12916 0.20543 0.50547 0.20456 0.50545 0.20451 0.50788 0.21337 0.50788 0.21338 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 O O O O N N C C C C C C C C C C C C C C H H H H 0.064365 0.064342 -0.115412 -0.115385 -0.171418 -0.171380 -0.172946 -0.173055 0.022855 0.022971 0.128951 0.128869 0.479703 0.479688 -0.138800 -0.138976 0.287233 0.287153 -0.391998 -0.391955 -0.363179 -0.363285 -0.197943 -0.197883 0.289971 0.290039 0.278742 0.278736 0.00000 -4.38863796e-04 -4.40263707e-04 -5.84002304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -0.0011 -1.4844 1.4844 -157.0386 -149.9780 -152.4670 -39.7945 0.0202 0.0110 -3.8774 3.1832 0.6942 -39.7945 0.0202 0.0110 -0.1303 -0.0514 -28.2269 -0.0047 0.0106 -34.9841 0.0471 0.0240 -18.9050 11.3977 -6094.8412 -4491.6181 -378.6171 -456.1013 1.1891 -78.1985 0.7386 0.6627 0.8387 -1650.6581 -1024.2669 -885.3657 0.3969 0.2476 32.6558 0 -2015.1689983 4.663E-9 3.597E-5 -2.8827251,2.3666128,0.5161123,-29.5862695,0.015009,0.0081817 C01[X(C14H4Cl2N2O6)] -0.0004389 -0.0004403 -0.5840023 @ 0.000025021 0.000019890 0.000004648 -0.000032334 -0.000014518 0.000005480 -0.000095291 -0.000049304 -0.000002502 0.000036007 0.000026006 -0.000068440 0.000023434 0.000013222 0.000012652 0.000041165 -0.000015314 -0.000008752 0.000033389 0.000016039 -0.000035257 -0.000031308 0.000008576 -0.000001956 -0.000022098 0.000009773 0.000094732 0.000014815 -0.000031817 -0.000027061 -0.000034831 -0.000083503 -0.000006682 0.000008883 0.000064082 0.000010967 0.000020219 0.000083453 0.000002169 -0.000008767 -0.000087332 -0.000006641 0.000098428 0.000038431 0.000026448 -0.000095079 0.000005741 0.000026193 0.000017003 -0.000014014 -0.000017530 0.000005425 0.000007221 0.000007147 0.000000364 -0.000084751 -0.000006039 0.000008040 0.000086861 -0.000006998 -0.000010125 -0.000009470 -0.000018058 0.000007024 0.000001061 -0.000004670 -0.000004563 0.000047083 0.000004605 0.000000614 -0.000043369 0.000005045 0.000000138 0.000006188 0.000005886 -0.000003878 0.000000377 0.000003737 0.000006355 -0.000004098 0.000002351 -0.000008050 0.000003483 -0.000001470 363.0655999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235562 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H4Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.0655999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8774.inp" -scrdir="/scratch/" chk=000235562-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 000235562 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000053 0.025214 0.008092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.6509965015 264 616 264 92 92 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 0 363.0655999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320938 0.000000 2.989055 6.372186 0.000000 6.371888 2.989514 5.066503 0.000000 6.742675 4.387494 6.494984 2.851146 0.000000 4.385081 6.743072 2.846773 6.494035 7.312047 0.000000 6.774063 6.129728 7.099635 3.704083 2.287133 8.557970 0.000000 6.131115 6.773714 3.705000 7.099715 8.558918 2.287156 9.882614 0.000000 6.078273 5.168716 6.155551 2.886070 1.285978 7.390006 1.287858 8.720142 0.000000 5.168535 6.078323 2.884724 6.155157 7.390687 1.285980 8.719647 1.287856 7.540932 0.000000 4.138152 4.652542 3.631972 2.407386 2.949270 5.064148 3.586562 6.336151 2.535412 5.177901 0.000000 4.652551 4.138142 2.407320 3.631758 5.065207 2.948374 6.335441 3.587038 5.177959 2.535274 2.881169 0.000000 2.828181 5.570714 2.432775 3.596392 4.295024 4.081000 4.781168 5.517912 3.826854 4.366633 1.427068 2.552959 0.000000 5.570703 2.828189 3.596587 2.432738 4.082681 4.294607 5.516922 4.781383 4.366764 3.826791 2.552939 1.427058 2.961386 0.000000 3.223186 5.353967 1.258883 4.007452 5.276741 2.973607 6.066363 4.078243 5.035353 3.007343 2.503313 1.511560 1.499209 2.530493 0.000000 5.353915 3.223263 4.007706 1.258883 2.976011 5.275949 4.077283 6.066760 3.007804 5.035213 1.511588 2.503268 2.530462 1.499199 2.858188 0.000000 4.598837 5.436744 4.840865 2.950096 2.375403 6.252850 2.370310 7.695886 1.489803 6.503967 1.413850 4.273641 2.448415 3.825646 3.802963 2.554020 0.000000 5.436741 4.598832 2.949669 4.840635 6.253809 2.375326 7.695185 2.370304 6.503987 1.489782 4.273641 1.413818 3.825650 2.448399 2.553887 3.802912 5.645576 0.000000 1.800597 6.936429 3.030055 4.764775 4.985908 4.654537 5.018472 6.355278 4.284417 5.224756 2.453607 3.856575 1.422284 4.376405 2.573904 3.826303 2.800732 4.991971 0.000000 6.936415 1.800598 4.764951 3.030195 4.656387 4.986138 6.354109 5.018221 5.224848 4.284436 3.856549 2.453589 4.376402 1.422286 3.826323 2.573931 4.991946 2.800721 5.784603 0.000000 4.066100 6.827894 5.168134 4.297290 3.494453 6.649587 2.842585 8.316449 2.464023 7.111555 2.463822 5.162418 2.847245 5.003752 4.345481 3.845978 1.407296 6.494412 2.440026 6.262832 0.000000 6.827879 4.066118 4.297075 5.168060 6.650737 3.495146 8.315564 2.841796 7.111557 2.464100 5.162414 2.463809 5.003758 2.847261 3.845913 4.345483 6.494392 1.407296 6.262845 2.440045 7.507209 0.000000 2.741246 7.476716 4.417418 5.046505 4.673808 5.951686 4.230158 7.723526 3.762851 6.557066 2.839753 4.990979 2.466624 5.222076 3.861647 4.340224 2.429130 6.216339 1.410997 6.593431 1.407314 7.404617 0.000000 7.476692 2.741251 5.046525 4.417485 5.953177 4.674468 7.722425 4.229484 6.557080 3.762917 4.990951 2.839729 5.222068 2.466629 4.340205 3.861664 6.216293 2.429116 6.593425 1.411005 7.404591 1.407320 7.563685 0.000000 4.922917 7.528647 6.248113 4.976201 3.738343 7.688961 2.571428 9.397930 2.642486 8.182881 3.445985 6.214993 3.940373 5.956438 5.438255 4.713378 2.167008 7.549266 3.438224 7.146356 1.093281 8.518771 2.182624 8.339389 0.000000 7.528644 4.922939 4.975860 6.248020 7.690032 3.739467 9.397092 2.570054 8.182884 2.642640 6.215006 3.445977 5.956455 3.940391 4.713291 5.438258 7.549265 2.167025 7.146387 3.438245 8.518798 1.093283 8.339442 2.182633 9.539058 0.000000 2.838122 8.566939 5.115621 6.112286 5.590920 6.586355 4.920114 8.445690 4.635580 7.308715 3.932877 5.962284 3.451737 6.287363 4.741843 5.432177 3.424612 7.120914 2.170834 7.665178 2.175300 8.360319 1.093164 8.595865 2.524503 9.254624 0.000000 8.566915 2.838127 6.112317 5.115758 6.587919 5.591872 8.444510 4.919173 7.308725 4.635683 5.962257 3.932852 6.287356 3.451742 5.432159 4.741872 7.120867 3.424601 7.665173 2.170840 8.360296 2.175301 8.595868 1.093163 9.254572 2.524508 9.638167 0.000000 C14H4Cl2N2O6 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 0 363.0655999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,1,2,9,10,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:28ClClO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s5s7;s6s8;;;s11;s12;s3s12s13;s4s11s14;s9s11;s10s12;s1s13;s2s14;s17;s18;s19s21;s20s22;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2404963 0.2063280 0.1164411 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= 12880 NPrTT= 66944 LenC2= 10821 LenP2D= 34485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.05D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2014.51597436028 -2013.65161272621 0.864361634069 -2013.07966326251 0.571949463700 -2012.48522425445 0.594439008059 -2012.48522024271 0.000004011737 -2010.36894088327 2.116279359441 -2007.39814146208 2.970799421193 -1994.86044169764 12.537699764439 -2013.96924419702 -19.108802499380 -2003.65097537110 10.318268825922 -2014.60577590351 -10.954800532412 -2014.32284700626 0.282928897249 -2014.90341872602 -0.580571719765 -2015.11278987178 -0.209371145760 -2015.09572487175 0.017065000032 -2015.05251983063 0.043205041127 -2015.16219794746 -0.109678116833 -2015.16867111252 -0.006473165062 -2015.16894392549 -0.000272812975 -2015.16897756527 -0.000033639773 -2015.16898289476 -0.000005329488 -2015.16898397744 -0.000001082686 -2015.16898414921 -0.000000171767 -2015.16898416736 -0.000000018154 -2015.16898417284 -0.000000005480 -2015.16898417345 -0.000000000602 -2015.16898417364 -0.000000000195 -2015.16898417361 0.000000000032 -2015.16898417365 -0.000000000037 -2015.16898417372 -0.000000000078 -2015.16898417371 0.000000000015 -2015.16898417 31 2.007914905604e+03 -9.307388680847e+03 3.003653794568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353656. IVT= 231286 IEndB= 231286 NGot= 939524096 MDV= 327475121 LenX= 327475121 LenY= 327404984 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= 34980 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621131146. 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= 34980 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= 1.82D-14 1.15D-09 XBig12= 9.88D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.82D-14 1.15D-09 XBig12= 1.55D+03 1.13D+01. 84 vectors produced by pass 2 Test12= 1.82D-14 1.15D-09 XBig12= 2.83D+00 1.70D-01. 84 vectors produced by pass 3 Test12= 1.82D-14 1.15D-09 XBig12= 1.02D-02 9.56D-03. 84 vectors produced by pass 4 Test12= 1.82D-14 1.15D-09 XBig12= 4.68D-06 2.23D-04. 39 vectors produced by pass 5 Test12= 1.82D-14 1.15D-09 XBig12= 5.51D-10 1.91D-06. 3 vectors produced by pass 6 Test12= 1.82D-14 1.15D-09 XBig12= 1.49D-13 4.43D-08. 3 vectors produced by pass 7 Test12= 1.82D-14 1.15D-09 XBig12= 5.97D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 465 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.525 -7.949 282.713 -0.018 0.003 94.717 643.598 -51.679 679.862 -0.118 0.024 207.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3194.900S 2017-12-17T09:16:04.000+01:00 -100.74335 -100.74333 -18.82686 -18.82682 -18.82669 -18.82667 -18.80948 -18.80944 -14.23732 -14.23730 -10.04944 -10.04941 -10.02806 -10.02804 -10.01730 -10.01728 -9.99729 -9.99727 -9.99421 -9.99420 -9.98149 -9.98149 -9.97767 -9.97767 -9.22217 -9.22215 -7.04846 -7.04844 -7.03450 -7.03448 -7.03291 -7.03289 -1.13684 -1.13681 -1.00928 -1.00692 -0.98223 -0.98220 -0.87822 -0.87240 -0.82945 -0.82568 -0.79796 -0.76123 -0.75701 -0.75346 -0.69169 -0.67293 -0.65364 -0.64452 -0.63439 -0.57604 -0.55693 -0.54180 -0.53187 -0.51449 -0.50894 -0.50285 -0.48506 -0.48454 -0.48289 -0.47782 -0.46636 -0.45988 -0.45916 -0.45142 -0.44695 -0.42017 -0.41730 -0.40874 -0.40405 -0.40106 -0.39499 -0.39180 -0.38871 -0.37430 -0.33981 -0.33783 -0.31086 -0.30496 -0.30191 -0.29637 -0.29248 -0.28954 -0.28095 -0.28020 -0.27874 -0.27813 -0.25986 -0.25736 -0.25506 -0.24756 -0.17820 -0.16333 -0.15456 -0.13171 -0.10644 -0.09234 -0.06463 -0.05926 -0.04641 -0.04632 0.01669 0.03096 0.04083 0.05276 0.07656 0.08742 0.10313 0.10888 0.11427 0.12145 0.13251 0.15525 0.15703 0.15907 0.16234 0.17022 0.18079 0.18211 0.19263 0.19856 0.20193 0.21773 0.21780 0.22488 0.23295 0.24047 0.26203 0.26269 0.27124 0.27302 0.28453 0.28726 0.29533 0.29727 0.30159 0.31141 0.31454 0.32405 0.32466 0.32646 0.33085 0.33701 0.34653 0.34677 0.35540 0.36156 0.36866 0.37372 0.38791 0.39035 0.40613 0.41777 0.42158 0.45010 0.45200 0.45372 0.45633 0.46487 0.47616 0.49041 0.49593 0.50437 0.51054 0.51217 0.52363 0.54177 0.54485 0.55448 0.55741 0.57467 0.57939 0.57942 0.59476 0.59855 0.60362 0.61198 0.61851 0.64026 0.64897 0.66640 0.66822 0.68144 0.70054 0.71032 0.71297 0.71751 0.72270 0.73703 0.75550 0.77282 0.77582 0.78449 0.79206 0.81326 0.82818 0.83071 0.84098 0.84786 0.87000 0.87376 0.88803 0.90336 0.91987 0.92969 0.93136 0.94157 0.98808 1.00654 1.02439 1.04707 1.05629 1.07853 1.09549 1.11191 1.12439 1.13103 1.16519 1.16915 1.17922 1.19116 1.28223 1.29515 1.37519 1.37529 1.55112 1.56139 1.63171 1.65696 1.73006 1.75056 5.84621 5.84771 5.87407 5.87612 5.89957 5.90407 8.83439 8.84430 22.15817 22.36692 22.48322 22.50539 22.52738 22.53314 22.56420 22.57499 22.62374 22.63156 22.64869 22.65685 22.73371 22.74122 31.30127 31.30221 41.43143 41.43391 41.48682 41.50137 41.53199 41.54024 217.74475 217.76015 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 O O O O N N C C C C C C C C C C C C C C H H H H 0.064262 0.064239 -0.115423 -0.115395 -0.171422 -0.171384 -0.172933 -0.173042 0.022849 0.022965 0.128894 0.128813 0.479725 0.479714 -0.138745 -0.138922 0.287242 0.287161 -0.391911 -0.391870 -0.363193 -0.363298 -0.197930 -0.197870 0.289976 0.290043 0.278728 0.278723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O O O O N N C C C C C C C C C C C C C C 0.064262 0.064239 -0.115423 -0.115395 -0.171422 -0.171384 -0.172933 -0.173042 0.022849 0.022965 0.128894 0.128813 0.479725 0.479714 -0.138745 -0.138922 0.287242 0.287161 -0.391911 -0.391870 -0.073217 -0.073254 0.080799 0.080853 0.00000 2.58615726e-04 -2.41061206e-04 5.84227493e-01 2.83525407e+02 -7.94941029e+00 2.82713257e+02 -1.81899747e-02 2.82695274e-03 9.47169784e+01 -0.0016 0.0004 0.0010 2.6667 2.8250 6.0503 24.6513 34.8557 38.3782 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 24.6494 34.8534 38.3776 69.8571 76.9989 77.3092 80.5035 139.3036 165.0051 168.5628 175.4091 181.6866 217.4775 232.5741 256.7956 290.4685 292.4254 302.5953 324.5657 333.7031 366.6675 372.4530 392.9689 426.4280 448.3163 478.4171 485.3573 509.6208 543.9532 567.7768 589.9222 633.0111 652.4087 664.1879 691.2195 695.8318 702.7006 731.9952 752.1181 770.0282 772.5589 816.7951 844.9642 845.0068 853.1155 864.5553 899.5492 971.5893 971.8412 1011.3386 1114.9028 1122.2777 1139.6822 1143.1471 1181.9246 1188.7246 1218.6554 1226.3129 1252.9874 1262.6596 1363.2709 1377.0825 1377.1155 1384.7674 1398.4454 1401.3100 1422.6517 1428.1351 1554.1085 1558.6492 1565.0333 1575.6709 1593.7449 1608.2642 3170.9408 3170.9546 3187.7322 3187.7548 16.5705 14.4012 15.6630 15.3630 10.0071 10.3722 9.5950 9.8084 15.7627 18.6141 18.7768 10.8894 8.7981 9.7023 8.9168 16.0563 18.2057 15.2505 7.7192 9.9962 10.8601 8.5743 7.2503 6.0382 6.6751 5.2236 8.4122 9.5521 10.0254 7.1681 6.4485 6.1915 6.9113 9.1545 9.1498 8.6161 7.2496 11.3965 9.2255 7.7559 9.8762 7.8150 1.6775 1.5291 6.5402 7.1965 6.7352 1.3886 1.3818 7.0864 7.6102 3.2653 1.7776 3.2442 1.7548 2.1150 5.4216 9.9783 4.0448 3.0268 8.3178 7.7270 9.4104 9.9935 10.4872 8.7653 2.6544 2.8429 7.0965 8.2447 8.9050 9.2051 10.7951 12.1512 1.0896 1.0896 1.0978 1.0978 0.0059 0.0103 0.0136 0.0442 0.0350 0.0365 0.0366 0.1121 0.2529 0.3116 0.3404 0.2118 0.2452 0.3092 0.3464 0.7982 0.9173 0.8227 0.4791 0.6559 0.8603 0.7008 0.6597 0.6469 0.7904 0.7044 1.1676 1.4616 1.7477 1.3615 1.3222 1.4617 1.7332 2.3794 2.5757 2.4579 2.1091 3.5978 3.0748 2.7095 3.4730 3.0719 0.7057 0.6433 2.8045 3.1693 3.2111 0.7723 0.7689 4.2704 5.5734 2.4231 1.3603 2.4979 1.4443 1.7609 4.7440 8.8412 3.7414 2.8432 9.1080 8.6334 10.5147 11.2907 12.0837 10.1411 3.1652 3.4162 10.0984 11.8011 12.8509 13.4651 16.1553 18.5175 6.4548 6.4549 6.5727 6.5728 0.2349 2.9987 0.4357 1.1962 0.4738 6.0577 1.5515 0.2546 0.1319 0.0079 0.4218 4.0068 1.2972 0.2629 1.6115 0.1791 0.1690 0.1710 2.4635 2.5986 16.6435 4.6556 0.2198 3.3156 1.8483 1.5877 17.8674 0.0044 0.0115 10.4753 8.8930 1.6108 7.4277 22.1869 30.4052 1.5413 17.7192 0.7235 0.2516 3.8829 86.5967 4.4943 14.8269 47.5404 0.1437 5.6992 0.0231 7.6541 0.3278 105.3071 90.3227 1.4046 4.4096 1.5948 1.1361 12.4662 333.9400 11.1780 349.9382 0.2416 10.8212 56.9078 321.1349 1.1322 13.7230 55.7968 27.8951 0.0120 20.3124 10.6933 176.2029 4.4159 45.7917 54.7326 0.0589 1.3593 1.6014 0.0003 17 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.01 -0.24 0.00 -0.01 -0.23 -0.02 -0.06 -0.13 0.02 0.06 -0.13 -0.24 -0.01 0.05 0.24 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