Gaussian 09 GINC-KIMIK2035 CBGUSER 000247422 EM64L-G09RevD.01 26-Jan-2018 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 309.1075999999998 0 1 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11965.inp" -scrdir="/scratch/" chk=000247422.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 000247422 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 13 13 14 14 16 17 17 19 19 19 16 18 15 19 12 25 11 9 10 20 11 15 23 12 15 11 12 13 14 16 21 17 22 18 18 24 26 27 28 1.7173 1.7128 1.7588 1.795 1.3456 1.017 1.2102 1.4372 1.4327 1.03 1.4672 1.3839 1.0278 1.3954 1.3344 1.4478 1.3971 1.4082 1.4145 1.3938 1.0898 1.3919 1.0888 1.3986 1.4003 1.0921 1.0987 1.1015 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 9 9 10 11 11 15 12 6 6 11 6 6 13 5 5 7 4 4 8 10 10 16 10 10 17 3 3 7 1 1 13 14 14 18 2 2 16 3 3 3 26 26 27 3 4 6 6 6 7 7 7 8 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 19 19 19 19 25 10 20 20 15 23 23 15 11 12 12 13 14 14 7 9 9 8 9 9 16 21 21 17 22 22 7 8 8 13 18 18 18 24 24 16 17 17 26 27 28 27 28 28 104.3748 110.8446 117.2211 110.816 113.4549 121.0222 117.228 121.7491 117.039 120.8411 118.7611 120.3523 121.5103 118.0837 120.1016 116.0264 130.0825 113.8827 112.1472 124.5096 123.34 118.9002 120.9745 120.1231 120.0774 120.3619 119.5606 116.47 119.187 124.3428 119.1801 119.7001 121.1197 119.8315 120.3643 119.8037 120.2981 119.7375 119.964 108.1834 112.079 112.1157 108.901 108.879 106.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 25 25 10 10 20 20 9 9 20 20 15 15 23 23 11 11 23 23 15 15 12 12 6 6 12 12 6 6 11 11 6 6 14 14 6 6 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 24 24 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 19 19 19 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 26 27 28 8 9 11 12 11 12 13 14 13 14 5 9 5 9 3 8 3 8 4 9 3 7 5 7 5 7 4 8 4 8 16 21 16 21 17 22 17 22 1 18 1 18 18 24 18 24 2 17 2 17 2 16 2 16 -179.2878 0.848 -178.9051 61.017 -58.8318 179.174 -1.4626 82.9514 -99.4934 -49.4579 128.0974 28.232 -158.1005 159.4408 -26.8916 178.3559 -0.6994 -1.9378 179.0069 179.7351 -0.4085 0.0421 179.8986 179.756 0.3839 -179.5468 0.6004 0.2213 179.1118 -177.2952 1.5953 1.6018 -179.104 179.1693 -1.5364 172.7932 -7.7365 -0.7485 178.7217 -172.9297 7.1507 0.8304 -179.0892 -179.8374 0.1629 0.6878 -179.312 -0.3139 179.9262 179.6064 -0.1535 0.1241 -179.6495 -179.8761 0.3503 179.9529 -0.2722 -0.2858 179.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 10440 NPrTT= 51783 LenC2= 8610 LenP2D= 27012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.86D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00443 0.00652 0.00928 0.01224 0.01343 0.01421 0.01702 0.01817 0.01869 0.01901 0.02004 0.02077 0.02094 0.02110 0.02127 0.02141 0.02152 0.02165 0.02249 0.02747 0.03919 0.05709 0.09976 0.10474 0.11497 0.15335 0.15920 0.15970 0.16002 0.16016 0.16031 0.16316 0.16873 0.18627 0.20847 0.22706 0.23050 0.23482 0.23996 0.24261 0.24776 0.24900 0.24998 0.24999 0.25169 0.25544 0.25994 0.26330 0.27033 0.31208 0.33480 0.33517 0.33861 0.33996 0.34515 0.34609 0.35016 0.35726 0.36978 0.37828 0.39964 0.40997 0.41462 0.42643 0.43129 0.43498 0.44549 0.44832 0.45479 0.46010 0.46582 0.47540 0.48738 0.51563 0.55370 0.57005 0.94767 RFO step: Lambda=-2.64885275D-07. 1 2 3 0.00116056 0.00000123 0.00000000 0.00000059 0.00000040 0.00000040 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 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 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 3.42135 3.41969 3.43749 3.55388 2.62010 1.88281 2.40614 2.66162 2.65416 1.94271 2.68645 2.62156 1.93773 2.60566 2.49639 2.76516 2.65988 2.69535 2.69549 2.66738 2.06646 2.65195 2.06931 2.65942 2.67334 2.06694 2.07996 2.07496 2.07499 1.73098 1.96276 2.23300 1.96187 2.05286 2.13670 2.02569 2.12080 2.07652 1.98022 2.21978 2.07214 2.13109 2.07750 2.07447 2.11991 2.16439 1.99848 1.96878 2.17660 2.13781 2.09023 2.11280 2.07333 2.10187 2.09021 2.09103 2.02519 2.12123 2.13674 2.05517 2.11368 2.11421 2.10605 2.09840 2.07861 2.12822 2.07586 2.07910 1.83656 1.90821 1.90800 1.94436 1.94482 1.91976 3.12172 -0.01307 -3.13181 1.06123 -1.04124 -2.98998 0.15227 2.59489 -0.70942 -0.25347 2.72541 -0.23739 2.92130 2.59784 -0.52666 3.09712 -0.01497 -0.04484 3.12626 3.10675 -0.04171 -0.03447 3.10026 -3.05032 0.09063 3.13994 0.00559 -0.01425 3.09698 -3.00813 0.10310 0.02307 -3.11780 2.99438 -0.14650 3.13464 -0.13373 -0.02403 2.99079 3.13997 -0.01481 0.01492 -3.13986 3.13236 0.00760 0.11468 -3.01008 0.01092 3.13568 -3.11748 0.00728 0.03261 -3.10602 -3.12639 0.01817 3.11700 -0.02746 -0.00794 3.13078 0.00006 -0.00001 -0.00001 0.00007 0.00002 0.00002 0.00009 0.00013 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00006 0.00004 0.00003 0.00004 -0.00002 0.00000 0.00008 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00002 -0.00008 0.00001 0.00006 -0.00006 0.00006 -0.00001 0.00006 0.00002 -0.00008 0.00005 -0.00003 -0.00002 0.00007 -0.00004 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00001 -0.00005 0.00007 -0.00001 -0.00006 0.00001 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00021 -0.00025 0.00015 -0.00004 -0.00007 -0.00003 0.00020 0.00005 0.00006 -0.00009 0.00007 0.00003 0.00002 0.00008 0.00014 -0.00010 -0.00012 0.00009 0.00009 0.00008 -0.00006 0.00005 0.00013 0.00013 0.00006 0.00003 0.00000 0.00000 0.00001 -0.00023 0.00008 -0.00002 0.00000 0.00017 -0.00017 0.00000 -0.00005 -0.00022 0.00005 0.00019 -0.00005 0.00014 -0.00009 0.00025 -0.00004 -0.00022 0.00017 -0.00015 -0.00002 0.00026 -0.00011 -0.00015 -0.00011 0.00005 0.00006 -0.00012 0.00016 -0.00004 0.00015 0.00000 -0.00015 0.00024 -0.00007 -0.00018 0.00003 0.00013 -0.00016 -0.00008 -0.00002 -0.00007 0.00007 0.00007 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00050 -0.00076 0.00057 0.00077 0.00033 0.00053 -0.00116 -0.00098 -0.00091 -0.00074 -0.00039 0.00019 -0.00040 0.00018 0.00000 0.00005 0.00001 0.00006 -0.00031 -0.00006 -0.00007 -0.00013 0.00043 -0.00016 0.00025 -0.00034 0.00038 0.00010 0.00056 0.00028 0.00013 0.00015 -0.00004 -0.00002 -0.00026 -0.00018 -0.00009 -0.00001 0.00014 0.00013 0.00012 0.00011 0.00013 0.00007 0.00006 -0.00001 0.00011 -0.00010 0.00012 -0.00009 -0.00025 -0.00004 -0.00018 0.00002 0.00022 0.00009 0.00012 0.00024 0.00003 0.00018 0.00012 0.00011 -0.00002 -0.00003 -0.00004 -0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00013 -0.00004 0.00003 -0.00001 0.00007 -0.00002 -0.00004 0.00007 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00017 0.00007 -0.00009 -0.00007 0.00018 0.00005 0.00010 -0.00015 -0.00001 -0.00014 0.00002 0.00013 -0.00028 0.00025 0.00002 0.00001 0.00013 -0.00013 0.00006 0.00004 -0.00010 0.00011 -0.00014 -0.00002 -0.00013 0.00011 0.00002 -0.00006 -0.00002 0.00007 0.00005 0.00005 -0.00010 0.00015 0.00007 -0.00022 0.00004 0.00001 -0.00005 -0.00006 -0.00010 -0.00010 0.00006 0.00005 0.00013 -0.00018 0.00080 0.00038 0.00040 0.00036 0.00191 0.00210 -0.00017 -0.00009 -0.00029 -0.00021 -0.00088 -0.00010 -0.00080 -0.00001 0.00026 0.00006 0.00039 0.00020 0.00080 -0.00020 0.00066 -0.00034 -0.00011 -0.00031 -0.00074 0.00031 -0.00018 0.00003 -0.00024 -0.00004 -0.00012 0.00010 -0.00005 0.00017 0.00072 0.00028 -0.00006 -0.00050 -0.00061 -0.00074 0.00016 0.00003 -0.00031 -0.00012 0.00013 0.00032 -0.00007 0.00000 0.00006 0.00013 0.00000 0.00040 -0.00020 0.00020 0.00029 -0.00011 0.00021 -0.00018 0.00016 -0.00012 -0.00013 0.00039 0.00000 0.00011 0.00009 0.00032 0.00003 0.00003 -0.00014 0.00003 0.00006 -0.00001 0.00004 0.00015 0.00003 -0.00017 0.00012 0.00008 0.00015 -0.00008 0.00000 0.00020 0.00014 0.00010 0.00001 -0.00001 -0.00001 -0.00016 -0.00016 -0.00001 -0.00009 0.00018 0.00022 -0.00007 -0.00015 -0.00007 -0.00036 0.00007 0.00032 -0.00033 0.00039 -0.00008 0.00026 0.00008 -0.00035 0.00023 -0.00011 -0.00011 0.00038 -0.00025 -0.00017 -0.00024 0.00017 0.00007 -0.00018 0.00014 0.00004 0.00019 0.00005 -0.00025 0.00039 0.00000 -0.00039 0.00007 0.00013 -0.00020 -0.00014 -0.00011 -0.00017 0.00013 0.00012 0.00015 -0.00016 0.00078 0.00041 0.00039 0.00038 0.00140 0.00135 0.00040 0.00068 0.00004 0.00033 -0.00204 -0.00108 -0.00171 -0.00075 -0.00013 0.00025 0.00000 0.00038 0.00080 -0.00015 0.00066 -0.00028 -0.00042 -0.00037 -0.00082 0.00018 0.00026 -0.00014 0.00001 -0.00038 0.00026 0.00020 0.00051 0.00045 0.00085 0.00044 -0.00010 -0.00052 -0.00087 -0.00092 0.00007 0.00001 -0.00017 0.00001 0.00024 0.00042 0.00006 0.00007 0.00011 0.00012 0.00010 0.00030 -0.00008 0.00011 0.00004 -0.00015 0.00003 -0.00016 3.42151 3.41957 3.43736 3.55428 2.62010 1.88292 2.40623 2.66193 2.65419 1.94274 2.68632 2.62159 1.93779 2.60565 2.49644 2.76532 2.65991 2.69518 2.69560 2.66746 2.06661 2.65187 2.06931 2.65961 2.67348 2.06703 2.07997 2.07495 2.07499 1.73083 1.96260 2.23299 1.96178 2.05304 2.13692 2.02562 2.12065 2.07645 1.97986 2.21986 2.07246 2.13077 2.07789 2.07439 2.12016 2.16447 1.99813 1.96901 2.17648 2.13769 2.09060 2.11255 2.07317 2.10163 2.09037 2.09110 2.02501 2.12137 2.13678 2.05537 2.11374 2.11396 2.10644 2.09841 2.07822 2.12829 2.07599 2.07889 1.83641 1.90809 1.90783 1.94449 1.94495 1.91991 3.12156 -0.01229 -3.13141 1.06162 -1.04086 -2.98858 0.15362 2.59529 -0.70873 -0.25343 2.72573 -0.23943 2.92022 2.59613 -0.52740 3.09699 -0.01472 -0.04484 3.12664 3.10754 -0.04186 -0.03380 3.09998 -3.05074 0.09026 3.13912 0.00577 -0.01400 3.09685 -3.00812 0.10272 0.02334 -3.11760 2.99489 -0.14605 3.13549 -0.13329 -0.02413 2.99027 3.13911 -0.01573 0.01499 -3.13985 3.13219 0.00761 0.11492 -3.00965 0.01098 3.13574 -3.11737 0.00740 0.03271 -3.10573 -3.12647 0.01828 3.11704 -0.02761 -0.00791 3.13062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000031 0.004930 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.462855e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 13 13 14 14 16 17 17 19 19 19 16 18 15 19 12 25 11 9 10 20 11 15 23 12 15 11 12 13 14 16 21 17 22 18 18 24 26 27 28 1.8105 1.8096 1.819 1.8806 1.3865 0.9963 1.2733 1.4085 1.4045 1.028 1.4216 1.3873 1.0254 1.3789 1.321 1.4633 1.4075 1.4263 1.4264 1.4115 1.0935 1.4034 1.095 1.4073 1.4147 1.0938 1.1007 1.098 1.098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 15 12 9 9 10 11 11 15 12 6 6 11 6 6 13 5 5 7 4 4 8 10 10 16 10 10 17 3 3 7 1 1 13 14 14 18 2 2 16 3 3 3 26 26 27 3 4 6 6 6 7 7 7 8 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 19 19 19 19 25 10 20 20 15 23 23 15 11 12 12 13 14 14 7 9 9 8 9 9 16 21 21 17 22 22 7 8 8 13 18 18 18 24 24 16 17 17 26 27 28 27 28 28 99.178 112.4581 127.9413 112.4069 117.62 122.4237 116.0632 121.5131 118.9757 113.4581 127.1842 118.725 122.1027 119.0318 118.8584 121.4618 124.0105 114.5044 112.8028 124.7099 122.4874 119.7613 121.0546 118.7932 120.4284 119.76 119.8073 116.0349 121.5376 122.4263 117.7528 121.105 121.135 120.6677 120.2297 119.0957 121.9381 118.9382 119.1235 105.2269 109.3323 109.3203 111.4036 111.4302 109.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 19 19 15 15 15 25 25 10 10 20 20 9 9 20 20 15 15 23 23 11 11 23 23 15 15 12 12 6 6 12 12 6 6 11 11 6 6 14 14 6 6 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 24 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 19 19 19 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 26 27 28 8 9 11 12 11 12 13 14 13 14 5 9 5 9 3 8 3 8 4 9 3 7 5 7 5 7 4 8 4 8 16 21 16 21 17 22 17 22 1 18 1 18 18 24 18 24 2 17 2 17 2 16 2 178.8612 -0.7491 -179.4397 60.8043 -59.6585 -171.3133 8.7243 148.6763 -40.6467 -14.5228 156.1543 -13.6016 167.3783 148.845 -30.1751 177.4518 -0.8579 -2.5689 179.1214 178.0035 -2.3899 -1.9747 177.6319 -174.7706 5.1927 179.9053 0.3201 -0.8165 177.4441 -172.3531 5.9075 1.322 -178.6369 171.5653 -8.3936 179.6016 -7.662 -1.3766 171.3598 179.9072 -0.8484 0.8549 -179.9007 179.471 0.4357 6.5705 -172.4648 0.6258 179.661 -178.6183 0.4169 1.8683 -177.9621 -179.1287 1.0408 178.5911 -1.5733 -0.4549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.1075999999998 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113592 0.000000 7.956354 10.369668 0.000000 5.667517 7.378525 4.945752 0.000000 6.276248 7.326434 4.948328 4.820866 0.000000 5.163471 5.936047 5.963358 2.855161 2.979730 0.000000 6.580918 8.435950 2.679239 4.090258 2.274951 3.788530 0.000000 6.319429 8.474805 2.676416 2.274574 4.098411 3.746658 2.404021 0.000000 5.377609 6.779627 4.528287 2.427520 2.411823 1.437163 2.443056 2.458063 0.000000 3.992810 4.510233 6.758603 3.621961 3.540118 1.432743 4.570614 4.613621 2.449886 0.000000 5.925341 7.350320 4.070425 3.730785 1.210210 2.508934 1.467171 2.896996 1.447751 3.288680 0.000000 5.620740 7.420304 3.963382 1.345636 3.625386 2.439170 2.751327 1.395419 1.397108 3.358855 2.468210 0.000000 2.688061 4.004828 6.519813 3.675717 4.062294 2.478894 4.641607 4.494322 2.891052 1.408233 3.650907 3.451664 0.000000 4.508550 3.989834 8.107988 4.829207 4.354296 2.441655 5.787978 5.982372 3.707557 1.414504 4.401426 4.687173 2.445814 0.000000 6.718880 8.880630 1.758820 3.496500 3.538224 4.204564 1.383868 1.334417 2.769994 5.042932 2.482029 2.328272 4.940608 6.382256 0.000000 1.717264 2.703120 7.703892 4.889522 5.175800 3.735112 5.892724 5.786745 4.277950 2.413094 4.927629 4.803263 1.393809 2.791312 6.212759 0.000000 4.001477 2.697006 9.079152 5.803990 5.412597 3.719646 6.829224 6.999568 4.868764 2.431433 5.508024 5.752949 2.818473 1.391949 7.405127 2.423526 0.000000 2.699110 1.712770 8.902654 5.829085 5.765841 4.224272 6.875845 6.917553 5.098857 2.797470 5.728795 5.801353 2.431856 2.416124 7.333992 1.398635 1.400320 0.000000 8.338781 10.931008 1.794983 4.840624 6.336545 6.646272 4.101861 2.912355 5.295982 7.441547 5.284267 4.295470 7.093315 8.836258 2.807663 8.239478 9.770166 9.506293 0.000000 6.007207 6.422202 6.420634 3.639247 2.872810 1.030036 4.087982 4.384156 2.044147 2.070875 2.719442 3.163844 3.332960 2.576826 4.688737 4.477489 3.960555 4.734412 7.230287 0.000000 2.833253 4.860607 5.599463 3.174156 3.975736 2.736831 4.013706 3.659318 2.594722 2.179517 3.320641 2.838375 1.089753 3.439647 4.115661 2.157503 3.908117 3.416687 6.097670 3.696747 0.000000 5.597292 4.845983 8.513702 5.232673 4.484300 2.662680 6.103298 6.399715 4.026686 2.177891 4.656274 5.080049 3.433747 1.088793 6.768707 3.880075 2.149037 3.401135 9.291769 2.376622 4.343925 0.000000 7.181500 9.006941 2.797745 5.117048 2.474760 4.628180 1.027772 3.327553 3.372709 5.330228 2.142138 3.779067 5.390032 6.462557 2.113821 6.556810 7.460371 7.503657 4.475477 4.812441 4.796809 6.745208 0.000000 4.860902 2.844347 10.110102 6.770786 6.209531 4.597945 7.789162 8.029868 5.828642 3.425014 6.421870 6.755273 3.910492 2.160312 8.422756 3.411885 1.092068 2.161867 10.829247 4.668891 5.000083 2.481141 8.382586 0.000000 5.439722 6.763263 5.835675 1.016954 4.882578 2.374351 4.620638 3.165270 2.507229 3.039196 3.944041 1.954179 3.306127 4.079483 4.271934 4.450488 5.052270 5.206335 5.843282 3.140748 3.107675 4.437782 5.638824 5.960043 0.000000 9.237068 11.914218 2.379068 5.922818 7.234497 7.725759 4.965144 4.003896 6.357950 8.510881 6.242938 5.391221 8.125631 9.907747 3.765185 9.235934 10.825979 10.525254 1.098701 8.288286 7.110151 10.366542 5.176747 11.889301 6.930084 0.000000 7.603153 10.319686 2.433477 4.520754 6.497685 6.509752 4.359749 2.859780 5.232076 7.139737 5.395719 4.139294 6.618970 8.550547 3.042862 7.664330 9.371953 8.980249 1.101546 7.221154 5.576765 9.110585 4.849149 10.449903 5.519035 1.790152 0.000000 8.691061 11.132139 2.434180 4.476963 6.481376 6.484828 4.351279 2.818379 5.214048 7.419795 5.382644 4.104460 7.224226 8.779081 3.024614 8.438733 9.793877 9.643766 1.101849 7.013629 6.296009 9.146324 4.850994 10.826579 5.475492 1.790153 1.766683 0.000000 0.5767298 0.1283427 0.1190221 -14.07150 -14.04419 -14.02153 -10.03199 -10.02968 -10.02738 -9.97241 -9.96637 -9.96408 -9.95875 -9.93623 -9.92653 -9.92271 -9.91990 -9.19465 -9.19143 -7.72878 -7.02016 -7.01693 -7.00655 -7.00566 -7.00321 -7.00253 -5.75221 -5.74540 -5.73827 -1.02328 -1.00049 -0.93176 -0.88667 -0.85586 -0.84414 -0.80405 -0.78112 -0.77085 -0.71601 -0.69149 -0.66706 -0.64308 -0.62650 -0.58502 -0.57333 -0.56000 -0.55099 -0.51379 -0.51049 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0.84231 0.85187 0.86500 0.88293 0.90311 0.90973 0.92753 0.93506 0.95966 0.98647 1.00517 1.02446 1.03329 1.04212 1.05691 1.06467 1.08376 1.09579 1.11101 1.15320 1.17209 1.19629 1.22885 1.31286 1.34131 1.40713 1.45225 1.53856 1.67135 1.77863 5.09000 5.10353 5.18879 5.84978 5.85736 5.88766 5.88986 5.91760 5.95351 7.39917 8.78206 8.96693 22.25406 22.35744 22.40766 22.52423 22.52828 22.53885 22.56962 22.62947 22.65873 22.68914 22.78125 31.43927 31.52038 31.52961 41.49161 41.56305 191.65976 217.69035 217.89575 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 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 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 0.74382 1.22404 0.97450 1.00957 1.09062 0.91904 1.80393 1.78306 1.80191 0.22671 0.22834 0.22751 0.94458 0.67962 0.91152 0.93387 0.52100 0.94788 0.74381 1.22405 0.97439 1.00975 1.08913 0.91740 1.78630 1.80062 1.80212 0.22812 0.22694 0.22754 0.72067 0.90288 0.91384 0.58100 0.86705 0.95169 0.74101 1.22740 0.97692 1.00813 1.08649 0.78860 1.79665 1.80207 1.79906 0.21079 0.20991 0.21020 0.68263 0.75201 0.71667 0.48967 0.64437 0.54611 1.13230 0.85938 0.95474 0.88230 1.14197 1.23695 1.08275 0.33412 0.44073 0.28798 1.13241 0.85925 0.96987 0.83538 1.20471 1.07770 1.13759 0.38926 0.32216 0.27706 1.15922 0.83102 0.81951 0.81827 0.92159 0.96559 1.19872 0.09877 0.17865 0.48477 1.15924 0.83102 0.83418 0.73633 1.02447 1.07463 0.99897 0.21707 0.29062 0.19172 1.15966 0.83038 0.87964 0.72637 0.95501 0.99804 1.00688 0.08206 0.28606 0.03777 1.17414 0.81419 0.73328 0.38912 0.85249 0.90126 0.89153 0.07735 0.19171 0.08087 1.17442 0.81401 0.76833 0.32817 0.84987 0.92308 0.79321 -0.11359 -0.17943 0.18206 1.17448 0.81390 0.78978 0.17678 0.80518 0.80174 0.91479 0.10809 0.11937 0.14146 1.17443 0.81396 0.78396 0.27001 0.86095 0.84706 0.81639 0.07679 0.17631 0.06196 1.17426 0.81403 0.74759 0.49392 0.92556 0.91144 0.82079 0.08871 0.08101 0.23572 1.17429 0.81411 0.74706 0.54109 0.90625 0.93423 0.80735 0.08763 0.18878 0.25297 1.17438 0.81432 0.77565 0.48454 0.87164 0.82164 0.87708 0.08730 0.17409 0.16844 1.17433 0.81387 0.74557 0.63683 0.95715 0.80299 0.84968 -0.05415 -0.06820 0.24323 1.17437 0.81407 0.75477 0.49665 0.94693 0.90634 0.77236 0.10611 -0.01681 0.21953 1.17428 0.81396 0.74248 0.62507 0.81815 0.93047 0.87684 -0.07787 0.03273 0.24568 1.17419 0.81434 0.72850 0.81314 0.95187 0.92422 0.86227 0.22333 0.21872 0.13505 0.49290 0.20429 0.51124 0.20959 0.51684 0.24451 0.48165 0.17366 0.51261 0.23091 0.45674 0.15093 0.50428 0.23970 0.50270 0.20562 0.50219 0.20498 3.4327 -1.1768 -1.3246 3.8631 -122.6901 -125.4127 -136.4307 15.6498 5.2462 6.1524 5.4877 2.7651 -8.2528 15.6498 5.2462 6.1524 210.3690 -132.7700 -56.7494 40.9821 -33.3181 -19.2394 32.0116 -35.9883 -35.4729 -4.4232 -8703.2994 -1546.2219 -802.2382 357.2031 -128.6744 29.1923 16.1849 -12.1573 34.7670 -1621.6240 -1666.1254 -455.2812 -49.2876 -49.3895 -50.9817 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 0 309.1075999999998 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300334 0.000000 8.717020 11.092208 0.000000 4.688200 6.511320 5.043672 0.000000 7.505007 8.589207 5.072606 4.870210 0.000000 5.240106 6.060147 5.996584 3.048461 2.746403 0.000000 7.555163 9.373812 2.729219 4.109663 2.351955 3.675989 0.000000 6.303981 8.477214 2.750977 2.303366 4.130561 3.770651 2.373819 0.000000 5.598232 7.040715 4.593691 2.475094 2.417982 1.408468 2.426454 2.442807 0.000000 4.104238 4.656496 7.018463 3.207221 4.040547 1.404522 4.902442 4.561789 2.527667 0.000000 6.843356 8.287491 4.089239 3.775026 1.273275 2.401200 1.421609 2.859528 1.463262 3.703699 0.000000 5.388169 7.241103 4.030549 1.386500 3.654247 2.522165 2.733115 1.378858 1.407547 3.217299 2.470232 0.000000 2.765922 4.135687 7.003524 2.954437 4.898304 2.477158 5.277130 4.476963 3.042486 1.426315 4.321957 3.256536 0.000000 4.625590 4.101665 8.347618 4.385513 4.876897 2.439620 6.110669 5.898190 3.777668 1.426391 4.809291 4.531673 2.456184 0.000000 7.288411 9.419223 1.819039 3.527768 3.619501 4.181785 1.387269 1.321035 2.777039 5.217117 2.461774 2.326201 5.309723 6.531837 0.000000 1.810503 2.819511 8.298215 3.988642 6.230165 3.753537 6.680148 5.741434 4.446588 2.454684 5.723600 4.560729 1.411516 2.815675 6.653989 0.000000 4.116699 2.784498 9.446492 5.133216 6.206710 3.726882 7.345494 6.896232 4.971284 2.455929 6.091439 5.535017 2.825872 1.403353 7.652755 2.433041 0.000000 2.809089 1.809621 9.434952 4.972494 6.801627 4.251511 7.602763 6.838054 5.253172 2.847390 6.489205 5.555484 2.455011 2.448655 7.715957 1.407304 1.414671 0.000000 8.445140 11.029578 1.880633 4.803575 6.433250 6.657334 4.131523 2.903480 5.287486 7.436281 5.270809 4.261780 7.164382 8.787649 2.817264 8.300912 9.722909 9.513345 0.000000 6.084081 6.581170 6.388705 4.005466 2.277126 1.028039 3.833665 4.455840 2.035809 2.090060 2.431666 3.337424 3.337388 2.653879 4.622158 4.511470 4.032692 4.802346 7.269014 0.000000 2.858380 4.980165 6.193983 2.620100 4.755136 2.752118 4.721041 3.777945 2.796373 2.199850 3.996824 2.763846 1.093525 3.453772 4.604069 2.162187 3.913127 3.430028 6.306046 3.675401 0.000000 5.720617 4.950889 8.625327 4.981774 4.724151 2.666059 6.236199 6.311829 4.058048 2.187300 4.873516 4.975637 3.450487 1.095031 6.812342 3.910655 2.167083 3.438017 9.209942 2.489257 4.366724 0.000000 8.467392 10.257179 2.826146 5.132741 2.542445 4.479711 1.025402 3.298593 3.349557 5.751671 2.086470 3.758115 6.188098 6.895058 2.112591 7.588036 8.163567 8.479744 4.526290 4.459722 5.637544 6.931311 0.000000 4.976954 2.891182 10.448434 6.122880 6.966600 4.607991 8.272982 7.909148 5.919937 3.448735 6.972126 6.536695 3.919604 2.170563 8.642176 3.420422 1.093775 2.168520 10.752385 4.754520 5.006216 2.498372 9.056173 0.000000 4.085198 5.578904 5.923117 0.996343 4.955506 2.661374 4.654430 3.174012 2.584216 2.454406 4.027147 1.992614 2.214015 3.515303 4.301358 3.154721 4.168946 4.025338 5.782869 3.649746 2.220942 4.192218 5.670615 5.149849 0.000000 9.415956 12.080913 2.415690 5.885875 7.339463 7.733215 4.997154 3.995306 6.351472 8.529909 6.229957 5.359528 8.238626 9.885020 3.770621 9.355721 10.819391 10.588044 1.100666 8.314007 7.354262 10.298165 5.233114 11.851477 6.868822 0.000000 7.622241 10.375366 2.471769 4.452115 6.515126 6.462088 4.317552 2.788063 5.141260 7.074194 5.308288 4.043545 6.610800 8.460117 2.984224 7.656766 9.285490 8.936570 1.098022 7.171308 5.678106 8.998442 4.836230 10.344475 5.394652 1.816372 0.000000 8.409676 10.809806 2.471615 4.396792 6.488056 6.468140 4.297839 2.780280 5.160796 7.235164 5.300717 4.030885 7.044271 8.516773 2.973205 8.163491 9.452140 9.299964 1.098040 7.098498 6.296593 8.897640 4.803469 10.444084 5.391645 1.816674 1.798845 0.000000 0.6054141 0.1207025 0.1056180 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= 219 219 219 219 219 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 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= 10440 NPrTT= 51783 LenC2= 8527 LenP2D= 26722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2055.87831287761 -2055.59499666215 0.283316215457 -2056.08932935247 -0.494332690317 -2056.16380877552 -0.074479423052 -2056.24991243502 -0.086103659501 -2056.25960319397 -0.009690758948 -2056.26166417943 -0.002060985461 -2056.26201619196 -0.000352012531 -2056.26203726268 -0.000021070718 -2056.26203893235 -0.000001669669 -2056.26206624419 -0.000027311841 -2056.26206620338 0.000000040807 -2056.26206622511 -0.000000021731 -2056.26206665266 -0.000000427542 -2056.26206667966 -0.000000026999 -2056.26206668068 -0.000000001028 -2056.26206668088 -0.000000000193 -2056.26206668084 0.000000000037 -2056.26206668084 -0.000000000006 -2056.26206668 19 2.050186415987e+03 -8.319838954516e+03 2.481054961645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35054487e+00 -4.62988231e-01 -5.21148728e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000006554 0.046545127 0.005859300 -0.046996577 0.016933608 0.006000578 0.016999953 -0.002782861 0.036227969 -0.024757737 -0.006567467 -0.025482210 -0.039822013 -0.049664835 0.052292970 0.004941414 0.001104386 0.012451662 -0.000826718 0.007368854 -0.019265601 -0.008159836 -0.006012060 0.003472775 0.001616669 0.001047471 -0.010007351 0.001487684 -0.009822983 -0.008493238 0.040691548 0.041479467 -0.033206186 0.023796958 0.007079148 0.021495088 0.007952593 -0.005069499 -0.001204813 0.004405038 -0.002619634 -0.000559256 -0.013790289 -0.005286942 -0.010533407 0.003610093 -0.026744735 -0.002623811 -0.004329168 -0.004529356 0.000883343 0.023417207 -0.015018239 -0.004046749 0.001841663 0.014243874 -0.033006681 -0.003996020 0.000467681 -0.003330067 0.001263284 0.001611732 -0.000434036 0.001335821 -0.004329606 -0.001196329 -0.002566806 -0.001338041 -0.001484695 -0.001435849 -0.000063136 0.000319208 0.013089162 0.005332619 0.006564174 0.001276801 -0.000879749 0.004400126 -0.000908580 -0.000617939 0.002575055 -0.000129741 -0.001866883 0.002332183 0.052292970 0.017127883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2056.28796191965 -2056.28799118559 -0.000029265950 -2056.28798751536 0.000003670235 -2056.28799184396 -0.000004328603 -2056.28799196475 -0.000000120785 -2056.28799198260 -0.000000017854 -2056.28799198541 -0.000000002805 -2056.28799198552 -0.000000000112 -2056.28799198548 0.000000000037 -2056.28799198553 -0.000000000051 -2056.28799199 10 2.049314729698e+03 -8.256536719523e+03 2.449615460963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718638 -100.715845 -88.125064 -18.816351 -18.757603 -14.082780 -14.055285 -14.027069 -10.032510 -10.030888 -10.028351 -9.992981 -9.986717 -9.983349 -9.975505 -9.943050 -9.939835 -9.939655 -9.935999 -9.197560 -9.194733 -7.726411 -7.023702 -7.020900 -7.009557 -7.008850 -7.006602 -7.006133 -5.749940 -5.744185 -5.735729 -1.007388 -0.978926 -0.932803 -0.897934 -0.854041 -0.840412 -0.788094 -0.779651 -0.762084 -0.721151 -0.700991 -0.678195 -0.646009 -0.631537 -0.593840 -0.582362 -0.580364 -0.552364 -0.525629 -0.516275 -0.489286 -0.476197 -0.451575 -0.442946 -0.439118 -0.423282 -0.417006 -0.409283 -0.398172 -0.390912 -0.384507 -0.375964 -0.372913 -0.366946 -0.358171 -0.349457 -0.342663 -0.328659 -0.324949 -0.308443 -0.289992 -0.284520 -0.271446 -0.263695 -0.256446 -0.247357 -0.242833 -0.236728 -0.230269 -0.186223 -0.084788 -0.074090 -0.059459 -0.051794 -0.047551 -0.031699 -0.000160 0.005730 0.040520 0.050874 0.054970 0.066693 0.078795 0.094230 0.104732 0.113893 0.131719 0.135307 0.143076 0.150442 0.152935 0.165613 0.173130 0.175757 0.183570 0.195096 0.212177 0.224445 0.235276 0.241375 0.248834 0.255720 0.261122 0.266955 0.270786 0.282520 0.300009 0.304792 0.312733 0.316677 0.321707 0.327586 0.332969 0.341325 0.347623 0.352891 0.362945 0.365899 0.375409 0.378322 0.382716 0.387156 0.405686 0.406209 0.425636 0.436318 0.446889 0.459066 0.469403 0.477325 0.494350 0.499433 0.505793 0.506318 0.519995 0.536536 0.541758 0.561525 0.571860 0.582929 0.594351 0.597523 0.602250 0.637414 0.644111 0.652279 0.671405 0.675867 0.682935 0.698097 0.706621 0.719250 0.721434 0.735628 0.775893 0.792141 0.799722 0.812984 0.817485 0.825663 0.838000 0.862246 0.881592 0.890364 0.897468 0.906036 0.920044 0.934690 0.962928 0.990204 0.995869 1.007391 1.036311 1.047498 1.058282 1.067475 1.076671 1.094590 1.114218 1.137850 1.157322 1.192841 1.203588 1.298416 1.334237 1.396946 1.421877 1.500158 1.671782 1.750419 5.089224 5.101700 5.166849 5.845618 5.848239 5.881776 5.887595 5.909874 5.947110 7.389091 8.745037 8.898050 22.253846 22.331718 22.404116 22.499359 22.511896 22.531317 22.544510 22.609490 22.634859 22.662382 22.748589 31.427092 31.511410 31.520320 41.497211 41.553523 191.642374 217.641795 217.811312 137.016847 137.016882 121.096079 29.115679 29.117862 22.043891 22.045284 22.044602 15.957300 15.956240 15.957155 15.955933 15.956954 15.955812 15.954742 15.954923 15.953628 15.956132 15.954606 21.398258 21.398291 18.392266 20.478716 20.478752 20.497741 20.498202 20.497935 20.498111 17.451867 17.460822 17.472831 2.455877 2.302176 2.188255 1.959226 2.189803 1.992109 2.743650 2.061544 1.992351 1.987347 1.918857 2.014973 1.802646 1.856519 1.703988 1.828975 1.719811 1.628031 1.573687 1.883690 1.565433 1.683022 1.778475 1.400774 1.389564 1.535958 1.538306 1.643067 1.063916 1.390020 1.567096 1.732264 1.921907 1.907986 1.463313 1.549145 2.149041 1.797562 1.869204 1.933000 2.289511 1.898641 2.540036 2.047768 1.993834 1.652376 1.960480 2.331459 1.882284 1.844065 1.921085 1.520324 2.074236 2.517974 2.017006 1.895029 2.596831 2.894739 1.875620 1.895557 1.653069 2.057331 1.816934 1.357436 1.279929 1.745800 1.548672 1.949799 1.718623 0.947502 2.103428 1.425524 1.774278 1.867274 1.902861 1.337883 1.186705 1.249870 1.806629 1.432732 1.552022 1.331133 1.959000 1.821831 1.416208 1.414813 1.591038 2.073998 1.607780 2.076927 2.000967 1.653451 1.714317 2.100529 1.648784 1.983786 1.728333 2.249888 1.668393 1.979029 2.026282 2.309896 2.074352 2.046345 1.826472 2.477811 2.196553 2.163177 1.897323 2.106892 2.622782 2.528870 2.675225 2.727059 2.587161 2.312230 3.195912 2.521508 2.711847 2.927007 2.643161 2.468997 2.625070 2.744879 2.902401 2.645752 2.775694 2.319923 2.327598 2.589384 2.945179 2.895837 2.624782 2.637055 2.630278 2.768176 2.866430 2.803246 2.630903 2.880943 2.848435 2.820962 2.709925 2.826190 2.850096 2.814612 2.857670 2.898850 2.859584 2.876319 2.893716 2.905284 2.969534 3.063978 2.612818 2.749226 2.860680 2.821185 2.791678 3.168186 2.938054 2.819939 3.402619 3.163964 3.375100 3.980771 3.177818 4.069461 5.100561 5.200194 13.839670 13.881987 13.886275 16.525090 16.519411 16.515200 16.576481 16.579412 16.511685 29.765155 34.837176 34.910435 57.406768 57.404095 57.402751 57.407510 57.399427 57.393697 57.406984 57.393797 57.389390 57.397724 57.383283 80.075046 80.070754 80.070558 105.845602 105.842335 495.226960 561.862029 562.047291 2.049314729698D+03 PT4913.900S 2018-01-26T04:39:34.000+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 S O O N N N C C C C C C C C C C C H H H H H H H H H 0.028499 0.032698 0.311307 -0.353234 -0.205396 -0.476103 -0.358250 0.038136 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-0.00437 -0.00135 -0.01069 -0.01786 0.00233 0.00564 0.05553 -0.18440 -0.02492 0.00191 -0.01271 -0.00073 0.00070 -0.00352 0.01234 0.00657 -0.00451 0.00101 -0.00624 -0.00095 -0.00033 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 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 1.22400 0.97489 1.00978 1.09364 0.92350 1.80364 1.78119 1.80245 0.22699 0.22897 0.22766 0.93766 0.64931 0.91600 0.94929 0.54799 0.96550 0.74384 1.22401 0.97478 1.00999 1.09226 0.92134 1.78451 1.80124 1.80159 0.22874 0.22720 0.22781 0.69154 0.90679 0.90428 0.60832 0.90652 0.95150 0.74106 1.22733 0.97792 1.00765 1.08887 0.82296 1.79376 1.80007 1.80145 0.21165 0.21051 0.21032 0.63955 0.72209 0.73950 0.47289 0.62065 0.66777 1.13232 0.85938 0.95317 0.89182 1.05348 1.25667 1.14356 0.23165 0.46359 0.38292 1.13252 0.85919 0.97077 0.86932 1.26220 1.03519 1.07783 0.44426 0.29701 0.33259 1.15903 0.83122 0.81092 0.76402 0.94315 1.02392 1.17081 0.10159 0.24464 0.41325 1.15918 0.83108 0.83304 0.72247 1.00416 1.05441 1.05900 0.17270 0.21891 0.27482 1.15959 0.83047 0.87612 0.70694 0.92378 1.03778 1.01965 -0.10476 0.29254 0.18480 1.17418 0.81424 0.74496 0.32665 0.83863 0.89090 0.90488 0.01785 0.14502 0.09239 1.17439 0.81412 0.76407 0.31737 0.84719 0.92232 0.80421 -0.04164 -0.21368 0.18676 1.17446 0.81401 0.78307 0.21966 0.84046 0.83051 0.84166 0.14826 0.10221 0.14905 1.17436 0.81415 0.77482 0.25629 0.84875 0.87383 0.81493 0.05558 0.18582 0.11855 1.17427 0.81407 0.74153 0.53180 0.91169 0.90799 0.83016 0.13388 0.09520 0.25839 1.17433 0.81412 0.74687 0.56070 0.89798 0.93376 0.79940 0.10797 0.18470 0.24074 1.17436 0.81440 0.76485 0.50471 0.89556 0.82385 0.83852 0.04667 0.18119 0.19386 1.17446 0.81390 0.74149 0.69003 0.93478 0.76840 0.83792 -0.06375 -0.06789 0.22715 1.17440 0.81408 0.75610 0.51890 0.93665 0.90480 0.76921 0.09488 -0.02118 0.21853 1.17440 0.81399 0.73542 0.68931 0.78378 0.91596 0.86085 -0.05777 0.00299 0.23383 1.17430 0.81430 0.73149 0.81586 0.96511 0.86923 0.85370 0.20606 0.19505 0.17422 0.48043 0.17806 0.50798 0.16102 0.51246 0.23700 0.48272 0.16741 0.51038 0.22939 0.46929 0.14063 0.50504 0.24835 0.50418 0.20387 0.50394 0.20293 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 S O O N N N C C C C C C C C C C C H H H H H H H H H -0.006300 -0.006246 0.243999 -0.368565 -0.280879 -0.462551 -0.329762 0.073097 0.050300 0.424888 0.096642 0.082924 -0.398995 -0.460548 -0.237970 -0.056507 -0.166363 -0.152760 -0.799316 0.341504 0.331000 0.250532 0.349872 0.260232 0.390078 0.246610 0.291953 0.293130 0.00000 1.10110321e+00 -3.97449661e-01 -1.18409820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7987 -1.0102 -0.3010 2.9906 -122.0689 -130.5162 -138.9224 17.2859 -0.7872 5.2905 8.4336 -0.0137 -8.4199 17.2859 -0.7872 5.2905 211.4183 -106.3418 3.6768 28.4036 -43.6040 0.6441 31.0851 -26.8157 -12.6904 -9.7443 -9663.4826 -1708.2873 -731.9852 490.0610 -553.2853 230.4042 287.7523 -475.3621 291.3301 -1796.3479 -1758.5613 -464.5023 15.1047 -205.9976 31.1728 0 -2056.287992 4.67E-9 5.197E-5 6.2701676,-0.0101675,-6.2600002,12.8516247,-0.5852742,3.9333341 C01 [X(C11H9Cl2N3O2S1)] 1.1011032 -0.3974497 -0.1184098 @ -0.000015154 0.000061781 -0.000003956 0.000011945 0.000002374 -0.000001418 0.000016332 -0.000076922 0.000065336 -0.000011937 0.000007271 -0.000025051 -0.000032500 -0.000078667 0.000046175 -0.000062546 -0.000037888 0.000059052 -0.000064671 0.000036192 -0.000075244 -0.000014397 -0.000010061 -0.000007852 0.000160883 0.000112166 -0.000074143 -0.000008101 0.000067033 -0.000073021 0.000023297 -0.000013217 0.000081651 0.000031841 0.000017744 -0.000033986 -0.000046480 -0.000166074 0.000005243 -0.000065097 -0.000053284 -0.000001744 0.000009089 0.000040930 0.000029167 0.000078050 0.000072703 0.000018969 0.000151179 -0.000001242 0.000041107 -0.000153417 -0.000016629 -0.000049493 -0.000025127 0.000060423 -0.000074200 0.000011056 -0.000009598 0.000026246 0.000032827 0.000024950 0.000000557 -0.000005537 -0.000002485 -0.000011368 0.000013688 -0.000004199 0.000015504 -0.000038190 0.000004721 -0.000006624 -0.000012314 -0.000008068 0.000020212 0.000011715 -0.000009353 0.000011807 0.000000248 -0.000005975 0.000010245 0.000003316 -0.000014628 0.000006826 309.1075999999998 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247422 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9Cl2N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.1075999999998 0 1 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000247422-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 000247422 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000268 0.000065 0.031630 0.011666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.3184698039 232 528 232 81 81 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 0 309.1075999999998 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300335 0.000000 8.717021 11.092209 0.000000 4.688200 6.511321 5.043672 0.000000 7.505007 8.589206 5.072606 4.870210 0.000000 5.240106 6.060147 5.996585 3.048461 2.746403 0.000000 7.555163 9.373812 2.729219 4.109663 2.351955 3.675989 0.000000 6.303981 8.477215 2.750976 2.303366 4.130562 3.770652 2.373819 0.000000 5.598232 7.040715 4.593691 2.475093 2.417982 1.408468 2.426454 2.442807 0.000000 4.104238 4.656496 7.018463 3.207222 4.040548 1.404522 4.902442 4.561790 2.527667 0.000000 6.843357 8.287492 4.089239 3.775026 1.273274 2.401201 1.421609 2.859529 1.463263 3.703700 0.000000 5.388169 7.241103 4.030549 1.386499 3.654247 2.522165 2.733116 1.378859 1.407546 3.217299 2.470233 0.000000 2.765922 4.135687 7.003524 2.954437 4.898304 2.477158 5.277130 4.476963 3.042486 1.426316 4.321957 3.256536 0.000000 4.625591 4.101665 8.347618 4.385513 4.876897 2.439620 6.110669 5.898191 3.777668 1.426390 4.809291 4.531673 2.456184 0.000000 7.288411 9.419224 1.819039 3.527768 3.619501 4.181785 1.387269 1.321035 2.777039 5.217118 2.461775 2.326201 5.309723 6.531837 0.000000 1.810503 2.819511 8.298216 3.988642 6.230165 3.753537 6.680149 5.741434 4.446588 2.454684 5.723601 4.560729 1.411516 2.815675 6.653990 0.000000 4.116699 2.784498 9.446492 5.133216 6.206710 3.726882 7.345494 6.896233 4.971285 2.455929 6.091439 5.535017 2.825872 1.403354 7.652755 2.433040 0.000000 2.809089 1.809620 9.434952 4.972494 6.801627 4.251512 7.602763 6.838055 5.253173 2.847391 6.489206 5.555484 2.455012 2.448656 7.715958 1.407304 1.414671 0.000000 8.445140 11.029578 1.880633 4.803575 6.433250 6.657334 4.131523 2.903479 5.287485 7.436281 5.270809 4.261781 7.164381 8.787648 2.817264 8.300912 9.722909 9.513345 0.000000 6.084081 6.581170 6.388705 4.005466 2.277126 1.028039 3.833665 4.455841 2.035810 2.090060 2.431666 3.337425 3.337389 2.653879 4.622159 4.511470 4.032692 4.802346 7.269014 0.000000 2.858380 4.980165 6.193983 2.620100 4.755136 2.752118 4.721041 3.777945 2.796372 2.199850 3.996824 2.763846 1.093524 3.453771 4.604069 2.162187 3.913127 3.430028 6.306046 3.675401 0.000000 5.720617 4.950890 8.625327 4.981774 4.724151 2.666059 6.236199 6.311829 4.058048 2.187300 4.873516 4.975636 3.450487 1.095031 6.812342 3.910655 2.167083 3.438017 9.209942 2.489257 4.366723 0.000000 8.467392 10.257179 2.826146 5.132741 2.542446 4.479711 1.025403 3.298593 3.349557 5.751672 2.086471 3.758116 6.188099 6.895059 2.112591 7.588037 8.163568 8.479745 4.526290 4.459723 5.637544 6.931311 0.000000 4.976955 2.891183 10.448434 6.122880 6.966600 4.607991 8.272983 7.909149 5.919938 3.448735 6.972127 6.536696 3.919605 2.170564 8.642177 3.420422 1.093776 2.168521 10.752385 4.754521 5.006216 2.498372 9.056174 0.000000 4.085199 5.578905 5.923117 0.996342 4.955506 2.661374 4.654430 3.174012 2.584216 2.454406 4.027148 1.992614 2.214015 3.515303 4.301358 3.154722 4.168947 4.025339 5.782868 3.649746 2.220941 4.192218 5.670616 5.149850 0.000000 9.415956 12.080914 2.415690 5.885876 7.339463 7.733215 4.997154 3.995305 6.351472 8.529909 6.229958 5.359529 8.238626 9.885020 3.770621 9.355721 10.819392 10.588044 1.100666 8.314007 7.354262 10.298165 5.233114 11.851478 6.868822 0.000000 7.622241 10.375366 2.471769 4.452116 6.515127 6.462088 4.317552 2.788063 5.141260 7.074195 5.308289 4.043545 6.610800 8.460117 2.984223 7.656767 9.285491 8.936570 1.098021 7.171309 5.678107 8.998442 4.836231 10.344476 5.394652 1.816372 0.000000 8.409677 10.809807 2.471615 4.396792 6.488056 6.468141 4.297839 2.780279 5.160795 7.235164 5.300717 4.030886 7.044271 8.516773 2.973204 8.163492 9.452140 9.299964 1.098040 7.098498 6.296593 8.897640 4.803469 10.444085 5.391645 1.816675 1.798845 0.000000 C11H9Cl2N3O2S 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 0 309.1075999999998 AuxInfo=1/0/N:19,14,17,13,10,18,16,9,11,12,15,2,1,6,7,8,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1/rA:28ClClSOO1NNN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s6;s5s7s9;s4s8s9;s10;s10;s3s7s8;s1s13;s14;s2s16s17;s3;s6;s13;s14;s7;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6054141 0.1207025 0.1056180 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= 10440 NPrTT= 51783 LenC2= 8527 LenP2D= 26722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2055.91818940792 -2055.21029391921 0.707895488707 -2055.99354969180 -0.783255772583 -2056.16069822598 -0.167148534179 -2056.25269144807 -0.091993222091 -2056.28313554184 -0.030444093776 -2056.28716304028 -0.004027498433 -2056.28779633335 -0.000633293074 -2056.28784660951 -0.000050276160 -2056.28785202739 -0.000005417876 -2056.28795607179 -0.000104044404 -2056.28795484269 0.000001229099 -2056.28795625298 -0.000001410293 -2056.28795651546 -0.000000262471 -2056.28795660677 -0.000000091310 -2056.28795661361 -0.000000006840 -2056.28795661401 -0.000000000407 -2056.28795661399 0.000000000024 -2056.28795661399 0.000000000002 -2056.28795661 19 2.049314863217e+03 -8.256536776763e+03 2.449615487128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603114. 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= 27028 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= 1.41D-14 1.15D-09 XBig12= 8.52D+02 2.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 2.25D+02 2.76D+00. 84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 1.12D+00 1.53D-01. 84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 1.39D-03 3.81D-03. 77 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 3.62D-07 1.04D-04. 20 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 5.38D-11 8.65D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 9.14D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.737 -14.964 198.712 -11.911 -3.085 95.892 577.192 -21.558 453.462 -33.581 -29.022 175.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.400S 2018-01-26T04:47:51.000+01:00 -100.71864 -100.71584 -88.12507 -18.81634 -18.75760 -14.08278 -14.05528 -14.02707 -10.03251 -10.03088 -10.02835 -9.99298 -9.98672 -9.98334 -9.97550 -9.94305 -9.93984 -9.93965 -9.93601 -9.19757 -9.19473 -7.72641 -7.02371 -7.02089 -7.00956 -7.00886 -7.00659 -7.00613 -5.74994 -5.74419 -5.73573 -1.00739 -0.97892 -0.93280 -0.89793 -0.85404 -0.84041 -0.78809 -0.77965 -0.76208 -0.72115 -0.70099 -0.67819 -0.64601 -0.63154 -0.59384 -0.58236 -0.58036 -0.55236 -0.52563 -0.51627 -0.48928 -0.47620 -0.45157 -0.44294 -0.43912 -0.42328 -0.41701 -0.40929 -0.39817 -0.39091 -0.38451 -0.37596 -0.37291 -0.36695 -0.35817 -0.34946 -0.34266 -0.32866 -0.32495 -0.30844 -0.28999 -0.28452 -0.27144 -0.26369 -0.25645 -0.24736 -0.24283 -0.23673 -0.23027 -0.18622 -0.08479 -0.07409 -0.05946 -0.05179 -0.04755 -0.03170 -0.00016 0.00573 0.04053 0.05088 0.05497 0.06669 0.07880 0.09423 0.10474 0.11390 0.13172 0.13531 0.14308 0.15045 0.15295 0.16563 0.17313 0.17577 0.18358 0.19513 0.21220 0.22447 0.23528 0.24140 0.24885 0.25569 0.26114 0.26696 0.27079 0.28255 0.30004 0.30483 0.31276 0.31667 0.32170 0.32759 0.33297 0.34134 0.34763 0.35292 0.36294 0.36590 0.37542 0.37835 0.38273 0.38717 0.40569 0.40621 0.42564 0.43636 0.44689 0.45909 0.46943 0.47736 0.49435 0.49946 0.50580 0.50634 0.51999 0.53653 0.54176 0.56151 0.57184 0.58293 0.59435 0.59752 0.60224 0.63741 0.64409 0.65229 0.67141 0.67586 0.68294 0.69810 0.70662 0.71928 0.72144 0.73561 0.77589 0.79212 0.79973 0.81297 0.81750 0.82564 0.83800 0.86223 0.88158 0.89035 0.89747 0.90605 0.92004 0.93467 0.96294 0.99019 0.99588 1.00739 1.03634 1.04750 1.05829 1.06749 1.07666 1.09461 1.11420 1.13788 1.15733 1.19285 1.20361 1.29842 1.33424 1.39695 1.42188 1.50021 1.67180 1.75047 5.08920 5.10169 5.16683 5.84559 5.84824 5.88177 5.88760 5.90988 5.94708 7.38908 8.74503 8.89805 22.25385 22.33172 22.40412 22.49936 22.51190 22.53132 22.54451 22.60949 22.63486 22.66238 22.74859 31.42709 31.51141 31.52033 41.49722 41.55353 191.64237 217.64180 217.81131 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 S O O N N N C C C C C C C C C C C H H H H H H H H H -0.006312 -0.006238 0.244057 -0.368586 -0.280904 -0.462606 -0.329822 0.073153 0.050357 0.424934 0.096719 0.082835 -0.399018 -0.460565 -0.237997 -0.056448 -0.166376 -0.152745 -0.799306 0.341500 0.330983 0.250545 0.349867 0.260238 0.390065 0.246600 0.291945 0.293125 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 Cl Cl S O O N N N C C C C C C C C C C C -0.006312 -0.006238 0.244057 0.021479 -0.280904 -0.121106 0.020045 0.073153 0.050357 0.424934 0.096719 0.082835 -0.068035 -0.210020 -0.237997 -0.056448 0.093862 -0.152745 0.032364 0.00000 1.09523462e+00 2.52482082e-01 3.48023122e-01 3.42737312e+02 -1.49644095e+01 1.98711699e+02 -1.19111401e+01 -3.08458707e+00 9.58922129e+01 -5.2103 -2.9693 -0.0013 -0.0012 0.0019 7.0095 26.6879 36.9362 42.9714 1 2 3 4 5 6 7 8 9 10 11 12 13 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