Gaussian 09 GINC-KIMIK2027 CBGUSER 000246052 EM64L-G09RevD.01 31-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 251.02189999999985 0 1 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18532.inp" -scrdir="/scratch/" chk=000246052.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 000246052 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 10 16 7 9 6 12 12 7 8 17 18 19 20 21 22 10 11 13 14 23 16 15 24 15 25 26 27 28 1.713 1.7652 1.4477 1.3775 1.4788 1.3778 1.201 1.5339 1.5143 1.1152 1.1054 1.1091 1.1031 1.0979 1.0967 1.4132 1.3984 1.392 1.3994 1.0892 1.5069 1.4016 1.0911 1.3968 1.0901 1.0881 1.112 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 4 4 4 7 7 8 3 3 3 6 6 18 6 6 6 20 20 21 3 3 10 1 1 9 9 9 14 4 4 5 10 10 15 11 11 15 13 13 14 2 2 2 12 12 27 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 9 12 7 8 17 8 17 17 6 18 19 18 19 19 20 21 22 21 22 22 10 11 11 9 13 13 14 23 23 5 16 16 15 24 24 15 25 25 14 26 26 12 27 28 27 28 28 119.0348 118.4276 102.168 108.7209 107.4065 113.7351 111.6894 112.3855 110.0328 111.1962 100.3618 112.4002 112.678 109.5741 110.7692 111.6267 112.4173 106.7179 106.9997 108.0277 113.2489 126.2234 120.5277 119.5043 120.425 120.0708 118.7818 120.7649 120.4513 123.1809 107.2899 129.5278 119.4926 120.0081 120.4993 120.9011 119.3396 119.7593 120.2254 119.5944 120.1801 108.8407 109.3895 109.4947 110.573 111.3056 107.2094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 12 12 12 6 6 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 3 3 11 11 3 3 10 10 1 1 9 9 9 9 23 23 4 4 4 5 5 5 10 10 24 24 11 11 25 25 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 6 6 6 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 18 19 10 11 7 8 17 5 16 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 2 27 28 2 27 28 14 26 14 26 13 26 13 26 80.6686 -44.5324 -160.394 176.9224 -3.0793 166.1612 -73.3191 48.5279 0.724 -178.8696 -113.8448 10.6647 135.0644 129.1878 -106.3027 18.097 0.6809 125.1905 -110.4099 65.6207 -175.6083 -54.029 178.7076 -62.5214 59.058 -53.1419 65.629 -172.7916 0.1758 -179.8268 -179.8227 0.1747 179.7046 -0.8012 -0.2971 179.1971 -179.9427 0.0342 0.06 -179.9632 0.1903 -179.8797 -179.3056 0.6244 -167.7064 72.1115 -46.939 12.7346 -107.4475 133.502 -0.1671 179.9349 179.8561 -0.0419 0.0413 179.9388 -179.8884 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 40840 LenC2= 7256 LenP2D= 23247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00272 0.00435 0.00638 0.00725 0.01974 0.02041 0.02077 0.02079 0.02096 0.02108 0.02116 0.02128 0.02145 0.02216 0.02807 0.03760 0.04335 0.05339 0.05592 0.05658 0.05842 0.06266 0.06791 0.07229 0.07842 0.11846 0.14303 0.15487 0.15807 0.15982 0.15999 0.16013 0.16077 0.16128 0.16215 0.16379 0.18044 0.18851 0.19816 0.21974 0.22279 0.22677 0.22808 0.24915 0.25002 0.25212 0.25376 0.25856 0.28522 0.30437 0.30722 0.31476 0.32023 0.32268 0.32420 0.32533 0.32908 0.33234 0.33438 0.33921 0.34042 0.34651 0.34759 0.34842 0.35057 0.35620 0.37555 0.41076 0.41892 0.44048 0.44958 0.45878 0.46142 0.48073 0.49890 0.54670 0.97290 RFO step: Lambda=-1.69945273D-07. 1 2 3 0.00235596 0.00000275 0.00000000 0.00000172 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.43300 3.51076 2.77781 2.64547 2.84299 2.64796 2.34894 2.89302 2.90007 2.08863 2.09025 2.08674 2.08273 2.08818 2.08721 2.68447 2.67964 2.65593 2.67021 2.06495 2.87969 2.67340 2.06753 2.66799 2.06998 2.06790 2.08198 2.07695 2.10689 2.03876 1.85526 1.90453 1.87623 1.97033 1.91976 1.93371 1.95694 1.94849 1.82277 1.94241 1.88941 1.89820 1.92123 1.92318 1.94240 1.88291 1.89843 1.89439 2.02847 2.18751 2.06720 2.08460 2.07911 2.11947 2.09847 2.09081 2.09327 2.17172 1.87262 2.23842 2.08936 2.08351 2.11030 2.10638 2.08047 2.09631 2.08542 2.09029 2.10747 1.95806 1.87037 1.88160 1.91148 1.92781 1.91323 1.76631 -0.42691 -2.47501 2.90783 -0.23899 2.61345 -1.53997 0.55821 0.07636 -3.03602 -1.32300 0.87353 2.95869 2.87280 -1.21386 0.87131 0.70315 2.89968 -1.29834 1.05198 3.12658 -1.05419 3.11072 -1.09787 1.00454 -1.01048 1.06412 -3.11666 -0.00464 3.14083 -3.14138 0.00409 3.13538 -0.04418 -0.01155 3.09208 -3.13237 0.00292 0.00536 3.14065 0.00972 -3.13919 -3.09386 0.04043 -2.86068 1.34792 -0.76092 0.31159 -1.76299 2.41135 -0.00734 3.13743 3.14066 0.00224 -0.00013 3.13826 -3.13434 0.00405 -0.00001 0.00002 0.00007 -0.00003 0.00010 0.00005 0.00010 0.00004 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00012 -0.00007 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00028 0.00015 -0.00013 0.00023 -0.00004 -0.00015 -0.00018 -0.00011 -0.00005 -0.00005 0.00002 0.00005 0.00001 0.00004 0.00007 0.00011 0.00008 0.00005 0.00004 0.00008 0.00009 -0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00020 0.00011 -0.00036 -0.00008 -0.00004 0.00022 0.00008 0.00014 -0.00052 0.00016 0.00028 -0.00022 0.00043 -0.00006 -0.00002 0.00014 -0.00002 -0.00004 -0.00010 0.00004 0.00005 0.00000 -0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00012 -0.00009 0.00017 -0.00020 0.00003 -0.00005 0.00003 0.00002 0.00005 0.00004 -0.00009 0.00000 0.00012 -0.00012 0.00010 0.00000 -0.00002 0.00002 0.00005 -0.00016 0.00042 0.00100 0.00083 0.00039 0.00020 -0.00047 -0.00046 -0.00035 0.00049 0.00058 -0.00114 -0.00151 -0.00145 -0.00094 -0.00131 -0.00125 -0.00134 -0.00171 -0.00165 -0.00119 -0.00116 -0.00104 -0.00155 -0.00153 -0.00140 -0.00118 -0.00115 -0.00103 -0.00029 -0.00029 -0.00012 -0.00011 0.00027 0.00067 0.00007 0.00048 0.00006 0.00011 0.00005 0.00010 0.00002 0.00001 -0.00039 -0.00040 -0.00036 -0.00044 -0.00029 -0.00027 -0.00035 -0.00020 0.00004 0.00006 -0.00001 0.00001 -0.00008 -0.00010 -0.00007 -0.00009 0.00003 -0.00002 0.00016 -0.00001 0.00028 0.00011 0.00015 0.00013 -0.00016 -0.00003 -0.00001 -0.00005 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00009 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00014 -0.00037 -0.00009 0.00018 -0.00006 0.00013 -0.00011 -0.00006 -0.00010 -0.00003 -0.00003 -0.00004 0.00008 0.00013 0.00003 -0.00026 0.00014 0.00000 0.00007 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00014 -0.00013 0.00013 -0.00012 -0.00002 0.00002 -0.00001 -0.00001 0.00016 -0.00013 -0.00003 -0.00012 0.00003 0.00008 -0.00004 -0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00008 -0.00008 0.00020 0.00122 0.00137 0.00124 -0.00172 -0.00234 0.00022 0.00043 0.00042 -0.00053 -0.00050 -0.00062 -0.00076 -0.00058 -0.00085 -0.00099 -0.00081 -0.00079 -0.00093 -0.00075 -0.00134 -0.00148 -0.00154 -0.00125 -0.00139 -0.00145 -0.00134 -0.00148 -0.00154 -0.00031 -0.00039 0.00027 0.00019 0.00037 0.00005 -0.00027 -0.00058 -0.00004 -0.00017 0.00003 -0.00010 0.00012 -0.00007 0.00044 0.00025 -0.00070 -0.00061 -0.00075 -0.00067 -0.00058 -0.00072 -0.00019 0.00000 -0.00006 0.00013 0.00011 -0.00008 0.00031 0.00011 0.00008 0.00026 0.00031 -0.00014 0.00051 0.00007 0.00001 -0.00005 -0.00027 -0.00008 -0.00006 -0.00003 0.00005 0.00004 0.00006 0.00006 0.00011 0.00010 0.00006 0.00002 0.00017 0.00005 0.00002 0.00006 0.00003 0.00003 -0.00004 -0.00003 0.00034 -0.00026 -0.00045 0.00010 -0.00010 0.00036 -0.00003 0.00008 -0.00062 0.00013 0.00025 -0.00026 0.00050 0.00006 0.00001 -0.00012 0.00012 -0.00003 -0.00003 0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00009 -0.00007 0.00011 -0.00001 -0.00010 0.00019 -0.00021 0.00002 0.00011 -0.00010 -0.00002 -0.00007 0.00008 -0.00001 -0.00004 0.00009 -0.00005 0.00006 -0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00164 0.00236 0.00208 -0.00132 -0.00214 -0.00024 -0.00002 0.00007 -0.00003 0.00008 -0.00176 -0.00227 -0.00203 -0.00179 -0.00230 -0.00206 -0.00213 -0.00264 -0.00240 -0.00253 -0.00264 -0.00258 -0.00281 -0.00292 -0.00285 -0.00252 -0.00263 -0.00257 -0.00060 -0.00068 0.00015 0.00008 0.00064 0.00073 -0.00019 -0.00011 0.00001 -0.00007 0.00009 0.00001 0.00014 -0.00006 0.00005 -0.00015 -0.00106 -0.00105 -0.00104 -0.00094 -0.00093 -0.00092 -0.00014 0.00007 -0.00006 0.00015 0.00003 -0.00018 0.00023 0.00002 3.43308 3.51101 2.77812 2.64533 2.84349 2.64803 2.34895 2.89297 2.89980 2.08855 2.09019 2.08671 2.08278 2.08822 2.08727 2.68453 2.67975 2.65603 2.67027 2.06497 2.87986 2.67345 2.06755 2.66805 2.07001 2.06793 2.08194 2.07692 2.10723 2.03850 1.85481 1.90463 1.87613 1.97068 1.91973 1.93379 1.95633 1.94862 1.82303 1.94215 1.88991 1.89826 1.92124 1.92306 1.94252 1.88287 1.89840 1.89445 2.02847 2.18756 2.06715 2.08458 2.07920 2.11940 2.09859 2.09081 2.09317 2.17191 1.87241 2.23844 2.08947 2.08342 2.11028 2.10631 2.08055 2.09630 2.08539 2.09038 2.10742 1.95812 1.87036 1.88160 1.91143 1.92778 1.91326 1.76795 -0.42454 -2.47293 2.90651 -0.24113 2.61321 -1.54000 0.55828 0.07633 -3.03594 -1.32476 0.87127 2.95667 2.87100 -1.21616 0.86924 0.70102 2.89704 -1.30074 1.04945 3.12394 -1.05677 3.10792 -1.10078 1.00169 -1.01300 1.06149 -3.11922 -0.00524 3.14015 -3.14123 0.00417 3.13602 -0.04345 -0.01174 3.09197 -3.13235 0.00285 0.00545 3.14065 0.00986 -3.13925 -3.09381 0.04027 -2.86174 1.34687 -0.76196 0.31065 -1.76392 2.41043 -0.00748 3.13749 3.14060 0.00239 -0.00010 3.13808 -3.13411 0.00407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.007975 0.002357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.172912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 10 16 7 9 6 12 12 7 8 17 18 19 20 21 22 10 11 13 14 23 16 15 24 15 25 26 27 28 1.8167 1.8578 1.47 1.3999 1.5044 1.4012 1.243 1.5309 1.5346 1.1053 1.1061 1.1043 1.1021 1.105 1.1045 1.4206 1.418 1.4055 1.413 1.0927 1.5239 1.4147 1.0941 1.4118 1.0954 1.0943 1.1017 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 6 4 4 4 7 7 8 3 3 3 6 6 18 6 6 6 20 20 21 3 3 10 1 1 9 9 9 14 4 4 5 10 10 15 11 11 15 13 13 14 2 2 2 12 12 27 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 9 12 7 8 17 8 17 17 6 18 19 18 19 19 20 21 22 21 22 22 10 11 11 9 13 13 14 23 23 5 16 16 15 24 24 15 25 25 14 26 26 12 27 28 27 28 28 120.7156 116.8122 106.2984 109.1213 107.5001 112.8915 109.9939 110.7934 112.1245 111.6402 104.4372 111.2918 108.2552 108.7587 110.0783 110.1901 111.2914 107.8826 108.7719 108.5408 116.2226 125.335 118.4417 119.4388 119.1242 121.4366 120.2337 119.7948 119.9357 124.4303 107.2933 128.2518 119.7114 119.3765 120.911 120.6866 119.2023 120.1097 119.4859 119.7645 120.7493 112.1884 107.1645 107.8079 109.5199 110.4552 109.6198 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 12 12 12 6 6 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 3 3 11 11 3 3 10 10 1 1 9 9 9 9 23 23 4 4 4 5 5 5 10 10 24 24 11 11 25 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 6 6 6 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 6 18 19 10 11 7 8 17 5 16 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 2 27 28 2 27 28 14 26 14 26 13 26 13 101.2019 -24.4599 -141.8077 166.6064 -13.6931 149.7396 -88.234 31.9831 4.3751 -173.9512 -75.8024 50.0497 169.5207 164.5991 -69.5488 49.9221 40.2873 166.1394 -74.3896 60.2743 179.1398 -60.4009 178.2314 -62.9031 57.5562 -57.896 60.9695 -178.5712 -0.266 179.9562 -179.9881 0.2341 179.644 -2.5314 -0.6615 177.163 -179.4714 0.1673 0.3071 179.9458 0.5566 -179.8623 -177.2649 2.3162 -163.9051 77.2301 -43.5976 17.8529 -101.0118 138.1604 -0.4203 179.7614 179.9467 0.1284 -0.0074 179.809 -179.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02189999999985 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.292974 0.000000 2.809593 7.009612 0.000000 5.945377 3.872861 3.318444 0.000000 7.034906 2.950182 4.847715 2.269787 0.000000 5.038521 5.109141 2.443362 1.478828 2.754983 0.000000 4.240564 6.213669 1.447722 2.344334 4.191331 1.533864 0.000000 6.109781 5.466736 3.622140 2.432561 3.082297 1.514252 2.552544 0.000000 2.704801 6.824180 1.377476 3.561317 4.980098 3.153240 2.434969 4.573778 0.000000 1.713021 8.002256 2.330509 4.921553 6.093008 4.391258 3.678192 5.738593 1.413178 0.000000 4.008689 5.869277 2.475829 3.121619 4.563874 3.332505 2.910466 4.837643 1.398439 2.441390 0.000000 6.856444 2.665519 4.448763 1.377783 1.201013 2.454611 3.645028 3.065210 4.505443 5.757460 3.887729 0.000000 2.699518 8.324811 3.626062 5.722829 6.739288 5.452044 4.858601 6.881771 2.430282 1.392045 2.821034 6.383191 0.000000 4.502953 6.313069 3.714157 4.280887 5.403387 4.644495 4.306184 6.155089 2.407951 2.790045 1.399353 4.773559 2.426213 0.000000 3.996740 7.557730 4.160965 5.454221 6.434451 5.552881 5.107071 7.057080 2.790148 2.413125 2.432476 5.958453 1.401555 1.396820 0.000000 7.834969 1.765231 5.435672 2.324497 2.452971 3.728599 4.609978 4.362035 5.265227 6.528499 4.305632 1.506939 6.946685 4.926886 6.245101 0.000000 4.604592 5.241208 2.463372 2.101747 2.588500 1.115210 2.204724 2.196110 2.944088 3.975326 3.230880 2.642985 4.966124 4.393230 5.136719 4.026650 0.000000 4.807230 6.017469 2.115409 2.317087 4.498786 2.206086 1.105375 3.215332 2.659495 3.987817 2.714880 3.682991 4.995491 4.053464 5.017434 4.302708 2.990439 0.000000 4.444402 7.069926 1.975744 3.224717 4.954020 2.212375 1.109086 2.623337 3.237132 4.277537 3.929526 4.503277 5.568638 5.305373 5.992570 5.512813 2.914580 1.809248 0.000000 6.830350 4.961177 4.465848 2.738178 2.507085 2.166679 3.506540 1.103120 5.261066 6.396030 5.389070 2.842178 7.445637 6.606487 7.534558 4.184434 2.506144 4.119255 3.705375 0.000000 5.864939 6.509848 3.676313 3.403383 3.951687 2.173452 2.850185 1.097929 4.816453 5.809575 5.361143 4.078955 7.055916 6.694194 7.436237 5.428955 2.594028 3.717272 2.568170 1.766103 0.000000 6.786280 5.562928 4.145809 2.667532 3.661503 2.182306 2.835046 1.096745 5.118832 6.370869 5.270687 3.395049 7.514597 6.613647 7.615885 4.424197 3.118024 3.199112 2.745824 1.768377 1.775841 0.000000 4.872702 5.016507 2.775145 2.259553 3.940077 2.857856 2.629069 4.290054 2.167975 3.432634 1.089162 3.070855 3.910144 2.165487 3.419145 3.357986 3.029404 2.208580 3.705785 4.803843 4.987465 4.579526 0.000000 2.855270 9.329642 4.486127 6.775687 7.692912 6.417425 5.807081 7.802373 3.420495 2.155804 3.912124 7.410560 1.091092 3.417209 2.169582 8.000844 5.866713 6.001926 6.425914 8.360367 7.885131 8.474700 5.001226 0.000000 5.593049 5.890587 4.617903 4.506546 5.512259 5.172135 4.978266 6.642673 3.395605 3.880126 2.154386 4.798438 3.412031 1.090097 2.156616 4.625238 4.994088 4.573714 6.023690 7.001590 7.310193 7.020553 2.485527 4.315476 0.000000 4.856691 8.088248 5.248524 6.372372 7.216632 6.572176 6.177017 8.079408 3.878290 3.397510 3.416777 6.755188 2.157493 2.159485 1.088145 6.898657 6.124685 6.036774 7.074278 8.504307 8.487188 8.637623 4.315489 2.492710 2.484935 0.000000 7.523805 2.378190 5.335358 2.701122 3.099489 4.085997 4.734804 5.017546 4.893219 6.066491 3.736775 2.164478 6.293353 4.104136 5.435549 1.111959 4.260403 4.325615 5.743937 4.971454 6.032947 5.156257 2.876849 7.334208 3.649553 5.993533 0.000000 8.218837 2.379642 5.648610 2.515418 3.226492 3.953908 4.628714 4.429214 5.607224 6.950424 4.673210 2.173728 7.448547 5.397233 6.767703 1.111991 4.518085 4.139317 5.420126 4.388132 5.518633 4.216436 3.617085 8.529854 5.092627 7.455871 1.790152 0.000000 0.7187463 0.2046407 0.1698865 -10.05049 -9.98478 -9.97871 -9.97584 -9.97116 -9.95676 -9.91586 -9.91377 -9.91293 -9.90857 -9.90468 -9.18612 -9.18516 -7.01231 -7.01067 -6.99748 -6.99738 -6.99715 -6.99607 -1.05256 -0.99884 -0.97149 -0.82881 -0.81807 -0.77355 -0.75274 -0.69593 -0.67794 -0.66572 -0.64346 -0.59356 -0.56180 -0.54232 -0.52444 -0.50017 -0.47905 -0.46618 -0.45296 -0.44332 -0.44198 -0.42453 -0.41367 -0.40751 -0.39652 -0.39321 -0.39025 -0.37673 -0.37269 -0.35650 -0.34243 -0.34142 -0.33210 -0.31980 -0.30155 -0.29689 -0.29404 -0.28044 -0.26958 -0.26543 -0.26341 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22.55754 22.57319 22.58121 22.62375 22.64846 22.67018 22.78699 41.50056 41.51887 41.56579 217.55360 217.80631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70558 -100.70401 -18.82211 -18.80297 -18.78425 -10.05049 -9.98478 -9.97871 -9.97584 -9.97116 -9.95676 -9.91586 -9.91377 -9.91293 -9.90857 -9.90468 -9.18612 -9.18516 -7.01231 -7.01067 -6.99748 -6.99738 -6.99715 -6.99607 -1.05256 -0.99884 -0.97149 -0.82881 -0.81807 -0.77355 -0.75274 -0.69593 -0.67794 -0.66572 -0.64346 -0.59356 -0.56180 -0.54232 -0.52444 -0.50017 -0.47905 -0.46618 -0.45296 -0.44332 -0.44198 -0.42453 -0.41367 -0.40751 -0.39652 -0.39321 -0.39025 -0.37673 -0.37269 -0.35650 -0.34243 -0.34142 -0.33210 -0.31980 -0.30155 -0.29689 -0.29404 -0.28044 -0.26958 -0.26543 -0.26341 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97438 1.00966 1.09018 0.91601 1.80279 1.79720 1.78900 0.22707 0.22747 0.22807 0.92712 0.85630 0.75289 0.93312 0.82454 0.65335 0.74382 1.22405 0.97380 1.01197 1.08664 0.91678 1.79083 1.79443 1.80322 0.22817 0.22794 0.22720 0.77384 0.81860 0.93026 0.68253 0.76948 0.96065 1.13227 0.85937 0.94241 0.89448 1.11633 1.13986 1.19975 0.28722 0.30077 0.37197 1.13235 0.85931 0.94568 0.89345 1.19888 1.11778 1.12419 0.39849 0.29920 0.33354 1.13247 0.85918 0.97744 0.83321 1.07849 1.17559 1.15429 0.32414 0.37352 0.26693 1.17448 0.81403 0.75633 0.52685 0.91516 0.88253 0.74466 0.02335 0.07486 0.03046 1.17439 0.81404 0.74817 0.66033 0.77510 0.91680 0.90932 0.06340 0.15727 0.18308 1.17417 0.81431 0.72407 0.70096 0.89072 0.91862 0.93293 0.16961 0.19835 0.22902 1.17438 0.81394 0.77679 0.22370 0.84661 0.80392 0.91497 -0.05444 0.05709 -0.05280 1.17429 0.81392 0.74217 0.68313 0.91743 0.88506 0.82050 0.16409 0.13253 0.05030 1.17428 0.81411 0.74944 0.49926 0.90754 0.87176 0.88037 0.17488 0.11364 0.14486 1.17453 0.81403 0.80968 0.15402 0.77629 0.78824 0.92204 0.11975 0.07084 0.00117 1.17437 0.81407 0.75477 0.49994 0.87911 0.85369 0.89381 0.16210 0.05973 0.11582 1.17438 0.81411 0.75385 0.52357 0.86303 0.86501 0.89405 0.06128 0.13782 0.15742 1.17436 0.81417 0.75322 0.51578 0.87746 0.87950 0.87314 0.12982 0.18022 0.04789 1.17424 0.81412 0.72227 0.84721 0.87121 0.89364 0.91418 0.15428 0.18890 0.17265 0.50558 0.21491 0.51063 0.25354 0.51160 0.24790 0.50677 0.22524 0.50934 0.25370 0.51040 0.26189 0.51328 0.21025 0.51387 0.23156 0.51858 0.25351 0.51816 0.24644 0.49971 0.21333 0.49924 0.21085 0.5928 1.7474 -2.4111 3.0362 -116.5826 -105.0281 -106.6926 -16.9677 -4.1053 -2.0326 -7.1482 4.4064 2.7418 -16.9677 -4.1053 -2.0326 1.8867 -31.3295 25.6012 -10.7599 -13.7258 26.8037 -20.6856 -16.6386 12.2960 1.7454 -4574.0900 -1338.3349 -1811.2726 -409.4669 -929.3636 -259.1003 -473.1431 -954.4248 -493.6401 -980.2130 -1096.6064 -543.7177 -206.2962 -349.9876 -121.0862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02189999999985 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456777 0.000000 2.950112 6.598537 0.000000 5.696408 4.018953 3.042791 0.000000 6.662429 3.112185 4.534407 2.340539 0.000000 5.292877 5.277695 2.489891 1.504444 2.802127 0.000000 4.380310 6.400329 1.469953 2.428950 4.191996 1.530921 0.000000 6.675409 5.811810 3.841296 2.476102 3.364642 1.534649 2.554732 0.000000 2.802684 6.495122 1.399923 3.392099 5.053839 3.427717 2.494538 4.830898 0.000000 1.816663 7.374570 2.394831 4.686106 6.049692 4.687116 3.751538 6.131183 1.420562 0.000000 4.115313 5.957808 2.503338 3.165103 5.117801 3.709282 2.986721 4.969844 1.418004 2.438744 0.000000 6.337679 2.812818 4.039691 1.401239 1.243007 2.475602 3.671869 3.243461 4.316210 5.420570 4.112744 0.000000 2.785845 7.747986 3.702961 5.556759 6.941381 5.832470 4.946420 7.276012 2.464939 1.405458 2.829338 6.195805 0.000000 4.622861 6.417237 3.771156 4.351376 6.150560 5.080880 4.392354 6.329558 2.454618 2.806239 1.413015 5.093543 2.441493 0.000000 4.107662 7.311296 4.244107 5.422414 6.991271 6.000479 5.208516 7.365145 2.847588 2.438776 2.454815 6.059536 1.414702 1.411839 0.000000 6.947362 1.857812 4.894954 2.356932 2.492523 3.771010 4.690654 4.536772 4.743623 5.745665 4.154447 1.523865 6.196287 4.759143 5.764581 0.000000 5.015183 5.295130 2.615135 2.117774 2.450063 1.105254 2.173108 2.186554 3.664912 4.707716 4.221315 2.556183 5.920864 5.544671 6.279864 3.986610 0.000000 4.932658 6.540352 2.140901 2.604040 4.745997 2.190202 1.106111 2.905381 2.641223 3.985253 2.658242 3.991653 4.978765 3.990986 4.983536 4.750601 3.091564 0.000000 4.587910 7.342200 2.046834 3.383550 4.878588 2.149931 1.104253 2.703524 3.266232 4.328430 3.946762 4.553851 5.608811 5.318223 6.025095 5.699658 2.583822 1.796786 0.000000 7.395573 5.285697 4.647644 2.724121 2.868334 2.175124 3.503108 1.102131 5.576329 6.852904 5.646941 3.010912 7.958819 6.950089 8.005682 4.319130 2.513379 3.879094 3.733556 0.000000 6.752966 6.806662 4.085160 3.441902 4.127784 2.178713 2.835493 1.105019 5.266883 6.471644 5.626777 4.194236 7.718731 7.027056 7.963469 5.565308 2.536116 3.334955 2.533708 1.784294 0.000000 7.162834 6.084469 4.230667 2.744486 4.088029 2.192269 2.810326 1.104503 5.043723 6.420893 4.937809 3.697990 7.465754 6.235781 7.389876 4.736399 3.110092 2.726019 3.006868 1.793902 1.793651 0.000000 4.980248 5.462557 2.777776 2.475703 4.657399 3.190798 2.696804 4.251569 2.178223 3.432520 1.092726 3.558479 3.921373 2.175247 3.441486 3.616167 3.918521 2.149608 3.723992 4.892953 5.021843 4.075266 0.000000 2.896484 8.591160 4.558277 6.570268 7.801621 6.783884 5.887222 8.246706 3.447899 2.163554 3.923283 7.135420 1.094089 3.440430 2.188299 7.130871 6.772182 5.988143 6.460901 8.924532 8.630233 8.487576 5.015270 0.000000 5.718235 6.340538 4.665430 4.684855 6.517514 5.612939 5.053818 6.722552 3.441127 3.901597 2.169518 5.365198 3.436777 1.095386 2.178256 4.774756 6.186971 4.490295 6.018043 7.278473 7.514373 6.491319 2.493064 4.352093 0.000000 4.962010 7.883865 5.337920 6.373710 7.886231 7.047077 6.283813 8.394424 3.941865 3.429006 3.449040 6.929540 2.176214 2.184165 1.094288 6.458427 7.331959 6.002422 7.104222 9.006758 9.025696 8.376798 4.348449 2.520014 2.520851 0.000000 6.324876 2.423506 4.651156 2.753800 3.082575 4.115111 4.769735 5.156891 4.246997 5.056384 3.657625 2.158225 5.348692 4.052071 4.903909 1.101734 4.243798 4.845976 5.828146 5.097408 6.126763 5.391868 3.386963 6.228635 4.130563 5.541532 0.000000 7.417544 2.430710 5.169185 2.501641 3.268060 3.985531 4.773304 4.557900 4.942818 6.056581 4.097924 2.168124 6.437870 4.641712 5.819976 1.099075 4.469348 4.585428 5.792828 4.415435 5.645470 4.495092 3.361889 7.435676 4.453274 6.470352 1.798600 0.000000 0.5428557 0.2204574 0.1851921 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= 192 192 192 192 192 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7239 LenP2D= 23133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.47D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1570.83066108938 -1570.81323536761 0.017425721776 -1571.01911390647 -0.205878538860 -1570.95807722625 0.061036680214 -1571.12419373566 -0.166116509408 -1571.13132390162 -0.007130165960 -1571.13249899345 -0.001175091834 -1571.13268232033 -0.000183326878 -1571.13268746737 -0.000005147038 -1571.13274063214 -0.000053164765 -1571.13274104414 -0.000000412005 -1571.13274118575 -0.000000141611 -1571.13274166847 -0.000000482720 -1571.13274173802 -0.000000069547 -1571.13274174075 -0.000000002729 -1571.13274174083 -0.000000000086 -1571.13274174089 -0.000000000056 -1571.13274174088 0.000000000008 -1571.13274174 18 1.566476115347e+03 -6.311244006721e+03 1.871624999686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33209877e-01 6.87499437e-01 -9.48603011e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008900509 0.025606493 0.039814178 -0.028813982 -0.028181597 -0.012629188 0.003305106 0.007847467 0.003995953 0.005070488 0.003612093 -0.016726542 -0.037353038 -0.030078492 0.050176719 0.002820641 0.001972336 -0.003015787 0.002421101 0.013165496 0.013428127 -0.014424258 -0.001119944 0.007184708 0.004518504 0.001322179 0.008780202 -0.003742506 -0.020974550 -0.028380247 -0.004454964 0.001315229 -0.005665930 0.032108947 0.025537190 -0.037055042 0.006655846 -0.003975801 0.003000115 -0.000987738 -0.006326755 -0.009223944 0.006361721 -0.008424192 -0.002547229 0.023154218 0.015302453 -0.010006951 -0.000598636 0.007257950 -0.001523844 -0.003233423 -0.000271717 -0.000627405 -0.006660235 -0.003058689 -0.005489559 0.000703288 -0.000730161 0.000417539 0.003068918 0.002065144 0.003573283 0.002626960 0.003872758 -0.004667431 -0.001612391 0.000706748 -0.000936013 0.001649796 0.000067601 0.001779171 -0.000532650 -0.002091841 -0.003118549 0.002689786 -0.003455010 -0.000813264 -0.004372123 0.002614187 0.003158977 0.000730115 -0.003576575 0.007117953 0.050176719 0.013795970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.15374246508 -1571.15379236157 -0.000049896495 -1571.15378839566 0.000003965916 -1571.15379322009 -0.000004824436 -1571.15379324701 -0.000000026914 -1571.15379330053 -0.000000053528 -1571.15379330304 -0.000000002502 -1571.15379330312 -0.000000000080 -1571.15379330312 -0.000000000001 -1571.15379330 9 1.565482647765e+03 -6.272471136652e+03 1.852926851044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702273 -100.701279 -18.827127 -18.808020 -18.784093 -10.054247 -9.986947 -9.986431 -9.980853 -9.979289 -9.968234 -9.924593 -9.922104 -9.921354 -9.917720 -9.914256 -9.180834 -9.180148 -7.007428 -7.006190 -6.992465 -6.992325 -6.992225 -6.991507 -1.029693 -0.986472 -0.954566 -0.810488 -0.791117 -0.762605 -0.752008 -0.695174 -0.678428 -0.668308 -0.645569 -0.587495 -0.563591 -0.547781 -0.523930 -0.500605 -0.474414 -0.456313 -0.448205 -0.444595 -0.438483 -0.413879 -0.411319 -0.405997 -0.396524 -0.389133 -0.380601 -0.374841 -0.370421 -0.357707 -0.345183 -0.343891 -0.333181 -0.319928 -0.300205 -0.291908 -0.290499 -0.279114 -0.266286 -0.262962 -0.262506 -0.250825 -0.230244 -0.205687 -0.070975 -0.052867 -0.042647 -0.036102 -0.018056 0.033545 0.050515 0.068879 0.082397 0.087999 0.098950 0.101546 0.105216 0.120918 0.124733 0.133849 0.140031 0.141844 0.147673 0.155525 0.160066 0.162429 0.169564 0.183617 0.203073 0.209806 0.225671 0.232891 0.239560 0.251217 0.253664 0.258028 0.268649 0.272210 0.283908 0.292675 0.312603 0.321721 0.330455 0.339425 0.341224 0.349790 0.358289 0.362346 0.365645 0.378924 0.381450 0.390657 0.400112 0.404824 0.416633 0.428048 0.435737 0.445186 0.454582 0.464554 0.481493 0.512750 0.525681 0.534905 0.548802 0.587123 0.596383 0.596717 0.611932 0.628500 0.634345 0.667135 0.682799 0.688701 0.697106 0.716019 0.729145 0.730465 0.750608 0.795484 0.820007 0.829401 0.858379 0.868690 0.883229 0.896186 0.906607 0.921786 0.944329 0.952777 0.966638 0.974079 0.999781 1.005241 1.037712 1.060523 1.073814 1.088852 1.105265 1.116913 1.121479 1.145325 1.205285 1.209304 1.236715 1.265379 1.298068 1.350218 1.464786 1.638798 1.706552 1.793300 5.880207 5.888888 5.898067 5.908153 5.913791 5.914396 8.655078 8.827273 22.246147 22.347753 22.446223 22.515960 22.551671 22.563121 22.576623 22.606703 22.631237 22.655541 22.760543 41.487850 41.509196 41.550268 217.529069 217.730059 137.017128 137.016910 29.115794 29.115938 29.116863 15.957567 15.959516 15.956614 15.956058 15.957687 15.955501 15.955098 15.956010 15.954671 15.956112 15.956017 21.398446 21.398316 20.478803 20.478922 20.498263 20.498453 20.497653 20.498236 2.482051 2.527028 2.814819 1.907996 2.360054 2.271537 1.717239 1.745677 1.998289 2.084020 1.664598 1.784067 1.566730 1.662691 1.541550 1.539851 1.464706 1.241762 1.434309 1.500768 1.596492 1.354264 1.724975 1.471683 1.561224 1.638279 1.802877 1.311484 1.532647 1.385454 1.601007 1.575437 1.503876 1.923958 1.806852 1.988325 1.811114 2.188817 2.422622 2.344122 2.439363 2.417322 1.542961 1.835848 2.337211 1.508737 1.659915 2.484049 2.649632 2.254170 2.275503 1.436886 1.247963 1.789743 1.219011 1.425537 1.360606 1.187441 1.772602 1.256116 1.258764 1.528750 1.700789 1.439146 1.475040 1.338976 1.223081 1.284360 1.703081 1.222016 1.548589 1.321504 1.528650 1.595898 1.631358 1.534893 1.678443 1.590800 1.405087 1.467257 1.573109 1.955765 2.073397 1.632468 1.686640 1.813135 2.099461 1.563712 1.695545 2.221975 1.694606 1.626310 1.976337 1.628379 2.399907 1.966849 1.902904 2.173694 2.004697 1.998976 3.056041 2.112924 2.528134 2.211722 2.249227 2.138470 3.115540 2.811117 2.298793 2.751232 2.182497 2.650251 2.939551 2.871587 2.954598 2.814120 2.921497 2.804317 2.784320 2.718354 2.901741 2.833336 3.002539 2.775724 2.971848 2.886963 2.993526 3.083657 3.026432 3.111068 2.877636 2.851444 2.968172 2.972874 2.942964 2.809118 2.834299 2.675055 2.812972 2.778329 2.716472 2.902041 2.722406 2.701922 3.114571 3.060875 3.082873 2.967983 3.024032 5.078837 5.239304 5.395904 16.518288 16.518779 16.527109 16.562097 16.582668 16.513489 34.764039 34.866113 57.408802 57.406489 57.412988 57.406630 57.391441 57.400542 57.391877 57.381038 57.393202 57.396954 57.382366 105.849543 105.842902 105.841123 561.721326 561.940972 1.565482647765D+03 PT3175.200S 2018-01-31T12:52:24.000+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 C C C C C C C C C C C H H H H H H H H H H H H 0.022969 0.035772 -0.244441 -0.302872 -0.175250 0.057298 -0.401901 -0.752770 0.495840 -0.383412 -0.330135 0.369410 -0.207426 -0.244521 -0.245569 -0.752708 0.279511 0.235829 0.240494 0.267992 0.236963 0.227707 0.276471 0.254563 0.227911 0.235404 0.286955 0.289917 0.00000 -10.05425 -9.98695 -9.98643 -9.98085 -9.97929 -9.96823 -9.92459 -9.92210 -9.92135 -9.91772 -9.91426 -9.18083 -9.18015 -7.00743 -7.00619 -6.99246 -6.99232 -6.99223 -6.99151 -1.02969 -0.98647 -0.95457 -0.81049 -0.79112 -0.76261 -0.75201 -0.69517 -0.67843 -0.66831 -0.64557 -0.58750 -0.56359 -0.54778 -0.52393 -0.50061 -0.47441 -0.45631 -0.44820 -0.44460 -0.43848 -0.41388 -0.41132 -0.40600 -0.39652 -0.38913 -0.38060 -0.37484 -0.37042 -0.35771 -0.34518 -0.34389 -0.33318 -0.31993 -0.30021 -0.29191 -0.29050 -0.27911 -0.26629 -0.26296 -0.26251 -0.25083 -0.23024 -0.20569 -0.07098 -0.05287 -0.04265 -0.03610 -0.01806 0.03354 0.05051 0.06888 0.08240 0.08800 0.09895 0.10155 0.10522 0.12092 0.12473 0.13385 0.14003 0.14184 0.14767 0.15553 0.16007 0.16243 0.16956 0.18362 0.20307 0.20981 0.22567 0.23289 0.23956 0.25122 0.25366 0.25803 0.26865 0.27221 0.28391 0.29268 0.31260 0.32172 0.33046 0.33943 0.34122 0.34979 0.35829 0.36235 0.36564 0.37892 0.38145 0.39066 0.40011 0.40482 0.41663 0.42805 0.43574 0.44519 0.45458 0.46455 0.48149 0.51275 0.52568 0.53490 0.54880 0.58712 0.59638 0.59672 0.61193 0.62850 0.63434 0.66713 0.68280 0.68870 0.69711 0.71602 0.72914 0.73047 0.75061 0.79548 0.82001 0.82940 0.85838 0.86869 0.88323 0.89619 0.90661 0.92179 0.94433 0.95278 0.96664 0.97408 0.99978 1.00524 1.03771 1.06052 1.07381 1.08885 1.10526 1.11691 1.12148 1.14533 1.20529 1.20930 1.23672 1.26538 1.29807 1.35022 1.46479 1.63880 1.70655 1.79330 5.88021 5.88889 5.89807 5.90815 5.91379 5.91440 8.65508 8.82727 22.24615 22.34775 22.44622 22.51596 22.55167 22.56312 22.57662 22.60670 22.63124 22.65554 22.76054 41.48785 41.50920 41.55027 217.52907 217.73006 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 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-0.13231 0.06310 0.15397 -0.09994 -0.43065 -0.08304 0.35934 -0.09988 0.34820 0.06464 0.30960 -0.44340 -0.04655 0.29122 0.00487 -0.03209 -0.12658 -1.18070 -0.10348 0.60738 -0.75269 0.22498 -0.26828 0.29829 0.04456 0.23045 0.26250 1.11622 -0.71953 -0.39623 -0.08099 -1.86045 -0.20718 -0.71600 -0.23276 -0.37906 0.42637 0.04452 -0.11484 0.72592 -0.26177 -0.21887 0.01180 -0.08939 -0.12959 -0.07156 0.11664 0.00272 -0.18815 -0.02253 -0.02735 0.00027 -0.00361 -0.01360 -0.00384 -0.01208 -0.11141 -0.02374 -0.00995 -0.11116 -0.06794 0.00414 0.01565 0.01007 -0.00946 -0.00028 -0.02020 0.00056 0.00775 -0.00201 -0.00088 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97467 1.01015 1.09037 0.92369 1.80330 1.80267 1.78145 0.22736 0.22760 0.22901 0.92944 0.91930 0.65194 0.96648 0.96711 0.55987 0.74384 1.22402 0.97415 1.01204 1.08766 0.92326 1.79100 1.79371 1.80242 0.22848 0.22836 0.22764 0.77164 0.80483 0.91602 0.72252 0.79715 0.96308 1.13230 0.85938 0.94268 0.90262 1.12839 1.13006 1.17827 0.31118 0.30396 0.36559 1.13241 0.85928 0.94901 0.90617 1.19458 1.05776 1.16026 0.39732 0.25396 0.38977 1.13256 0.85911 0.98124 0.85334 1.05381 1.23398 1.08242 0.28946 0.41862 0.30004 1.17450 0.81403 0.75303 0.53705 0.90829 0.81037 0.81395 0.02313 0.03791 0.09541 1.17439 0.81409 0.74552 0.64672 0.83272 0.83175 0.93069 0.06065 0.11824 0.19651 1.17421 0.81434 0.72490 0.69690 0.90592 0.89180 0.92653 0.19339 0.16265 0.20208 1.17443 0.81399 0.77540 0.25820 0.80982 0.81437 0.91444 -0.01016 0.07887 -0.10329 1.17444 0.81394 0.73931 0.71991 0.90789 0.89105 0.75232 0.14365 0.19574 -0.02621 1.17433 0.81415 0.75077 0.51207 0.89689 0.84427 0.89421 0.14286 0.21987 0.06378 1.17465 0.81406 0.81076 0.19178 0.78788 0.80181 0.84492 0.10717 0.03885 0.05730 1.17440 0.81410 0.75577 0.51419 0.86622 0.82098 0.92493 0.14072 0.16396 0.03274 1.17441 0.81414 0.75412 0.53280 0.85215 0.81325 0.93961 0.06925 0.15026 0.14360 1.17439 0.81420 0.75340 0.52667 0.87498 0.83477 0.90253 0.15622 0.20488 0.00184 1.17434 0.81411 0.72454 0.84743 0.84245 0.85723 0.93150 0.15281 0.15951 0.19466 0.50807 0.22797 0.51120 0.27148 0.51140 0.24997 0.50694 0.23264 0.50688 0.26934 0.50787 0.27135 0.51237 0.22932 0.51129 0.23226 0.51541 0.25406 0.51469 0.24998 0.50164 0.19779 0.50440 0.21181 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 C C C C C C C C C C C H H H H H H H H H H H H -0.032280 -0.011834 -0.254427 -0.300528 -0.204570 0.032325 -0.351286 -0.692727 0.473932 -0.312032 -0.313196 0.370820 -0.208004 -0.243588 -0.243877 -0.698575 0.263955 0.217317 0.238633 0.260414 0.223774 0.220781 0.258306 0.256454 0.230526 0.235329 0.300570 0.283787 0.00000 6.79604423e-01 1.21070637e+00 -1.16489878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7274 3.0773 -2.9609 4.6066 -117.8466 -101.5402 -109.5001 -16.0719 -6.2687 -0.2343 -8.2176 8.0888 0.1289 -16.0719 -6.2687 -0.2343 43.5620 60.9049 -20.3770 -3.4364 14.4864 -2.8408 -12.0701 11.6066 11.1955 4.1099 -4375.5736 -1499.8761 -1704.1214 -281.0197 -711.5662 -104.6084 -331.6786 -744.1974 -340.0944 -956.8556 -1025.2210 -552.8554 -129.3380 -261.2850 -57.6984 0 -1571.1537933 9.246E-9 3.888E-5 -6.1096068,6.0137925,0.0958142,-11.9490632,-4.6606486,-0.1741605 C01 [X(C11H12Cl2O3)] 0.6796044 1.2107064 -1.1648988 @ -0.000012545 0.000006991 -0.000005237 -0.000004974 -0.000016564 -0.000003390 0.000025680 -0.000099296 -0.000019570 0.000098776 -0.000066612 -0.000099163 -0.000066027 -0.000026994 0.000068467 -0.000120576 0.000091991 0.000060502 0.000008318 0.000106038 -0.000006293 0.000042798 -0.000061146 0.000010201 -0.000020730 0.000075541 0.000013666 0.000010516 0.000003512 0.000103170 0.000007618 -0.000014787 0.000021459 -0.000012021 0.000053648 -0.000023081 -0.000033028 0.000000349 -0.000056808 -0.000000573 0.000003263 -0.000043481 0.000035045 -0.000012507 0.000018468 0.000033485 -0.000040073 -0.000043077 0.000014805 0.000017611 -0.000008122 -0.000018907 -0.000015841 0.000000854 0.000013771 -0.000001525 -0.000013139 -0.000010139 -0.000005729 -0.000020567 -0.000013128 -0.000010074 0.000021179 0.000007300 0.000017183 -0.000007115 0.000004577 -0.000013726 -0.000001154 0.000005590 0.000003186 0.000018455 0.000001354 -0.000004123 -0.000002931 0.000004383 -0.000003726 0.000002647 0.000000227 0.000009251 0.000002814 -0.000001597 0.000004161 0.000011247 251.02189999999985 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246052 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02189999999985 0 1 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19354.inp" -scrdir="/scratch/" chk=000246052-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 000246052 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000051 0.047525 0.012848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.9078365665 200 456 200 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02189999999985 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456777 0.000000 2.950112 6.598538 0.000000 5.696408 4.018954 3.042791 0.000000 6.662429 3.112185 4.534407 2.340539 0.000000 5.292876 5.277695 2.489891 1.504443 2.802128 0.000000 4.380310 6.400329 1.469953 2.428949 4.191996 1.530920 0.000000 6.675409 5.811810 3.841296 2.476101 3.364643 1.534650 2.554732 0.000000 2.802684 6.495122 1.399923 3.392099 5.053839 3.427717 2.494538 4.830898 0.000000 1.816663 7.374571 2.394831 4.686106 6.049692 4.687115 3.751538 6.131183 1.420562 0.000000 4.115313 5.957808 2.503338 3.165103 5.117801 3.709281 2.986720 4.969843 1.418004 2.438744 0.000000 6.337679 2.812818 4.039691 1.401239 1.243008 2.475602 3.671868 3.243461 4.316210 5.420570 4.112743 0.000000 2.785845 7.747986 3.702961 5.556759 6.941381 5.832470 4.946420 7.276011 2.464939 1.405458 2.829338 6.195805 0.000000 4.622861 6.417238 3.771156 4.351376 6.150561 5.080879 4.392354 6.329557 2.454618 2.806240 1.413016 5.093543 2.441493 0.000000 4.107662 7.311296 4.244107 5.422414 6.991271 6.000478 5.208516 7.365145 2.847588 2.438776 2.454815 6.059536 1.414702 1.411839 0.000000 6.947362 1.857813 4.894954 2.356932 2.492523 3.771009 4.690653 4.536771 4.743623 5.745665 4.154446 1.523864 6.196287 4.759143 5.764581 0.000000 5.015183 5.295130 2.615136 2.117773 2.450063 1.105254 2.173108 2.186554 3.664912 4.707717 4.221315 2.556183 5.920864 5.544672 6.279865 3.986610 0.000000 4.932658 6.540353 2.140901 2.604041 4.745998 2.190202 1.106112 2.905381 2.641222 3.985253 2.658242 3.991653 4.978765 3.990986 4.983536 4.750601 3.091565 0.000000 4.587910 7.342200 2.046833 3.383549 4.878588 2.149931 1.104254 2.703524 3.266232 4.328430 3.946762 4.553851 5.608811 5.318223 6.025095 5.699657 2.583822 1.796786 0.000000 7.395573 5.285697 4.647644 2.724121 2.868335 2.175124 3.503108 1.102132 5.576329 6.852904 5.646941 3.010912 7.958819 6.950090 8.005683 4.319129 2.513379 3.879094 3.733556 0.000000 6.752966 6.806662 4.085160 3.441902 4.127784 2.178714 2.835493 1.105020 5.266883 6.471644 5.626777 4.194236 7.718731 7.027056 7.963469 5.565307 2.536116 3.334956 2.533708 1.784293 0.000000 7.162834 6.084469 4.230667 2.744485 4.088029 2.192269 2.810326 1.104503 5.043723 6.420893 4.937808 3.697989 7.465754 6.235781 7.389876 4.736398 3.110092 2.726019 3.006868 1.793902 1.793651 0.000000 4.980248 5.462557 2.777776 2.475704 4.657399 3.190798 2.696804 4.251568 2.178224 3.432521 1.092727 3.558478 3.921373 2.175247 3.441487 3.616167 3.918522 2.149608 3.723992 4.892953 5.021843 4.075265 0.000000 2.896483 8.591161 4.558277 6.570268 7.801620 6.783883 5.887221 8.246705 3.447899 2.163554 3.923282 7.135419 1.094089 3.440430 2.188300 7.130870 6.772182 5.988143 6.460901 8.924532 8.630232 8.487576 5.015271 0.000000 5.718235 6.340538 4.665430 4.684855 6.517514 5.612939 5.053818 6.722552 3.441128 3.901597 2.169519 5.365198 3.436778 1.095386 2.178256 4.774756 6.186972 4.490295 6.018044 7.278473 7.514373 6.491319 2.493064 4.352094 0.000000 4.962009 7.883865 5.337919 6.373710 7.886230 7.047076 6.283812 8.394424 3.941865 3.429006 3.449040 6.929540 2.176214 2.184165 1.094287 6.458426 7.331959 6.002421 7.104222 9.006758 9.025695 8.376797 4.348449 2.520014 2.520851 0.000000 6.324876 2.423506 4.651156 2.753801 3.082575 4.115111 4.769734 5.156891 4.246998 5.056385 3.657626 2.158225 5.348692 4.052072 4.903909 1.101734 4.243798 4.845976 5.828146 5.097409 6.126763 5.391868 3.386963 6.228636 4.130564 5.541532 0.000000 7.417543 2.430710 5.169184 2.501641 3.268060 3.985531 4.773304 4.557900 4.942818 6.056581 4.097924 2.168123 6.437869 4.641711 5.819976 1.099074 4.469348 4.585428 5.792828 4.415435 5.645470 4.495092 3.361888 7.435675 4.453274 6.470351 1.798600 0.000000 C11H12Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02189999999985 AuxInfo=1/0/N:8,15,14,13,11,16,7,6,10,9,12,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:28ClClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s3;s1s9;s9;s4s5;s10;s11;s13s14;s2s12;s6;s7;s7;s8;s8;s8;s11;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5428557 0.2204574 0.1851921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7239 LenP2D= 23133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.47D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1570.86462594498 -1570.80182702040 0.062798924579 -1571.01261139087 -0.210784370473 -1570.90004917441 0.112562216464 -1571.13044311086 -0.230393936456 -1571.15073148678 -0.020288375917 -1571.15324334408 -0.002511857303 -1571.15356928635 -0.000325942263 -1571.15358617419 -0.000016887842 -1571.15358911900 -0.000002944813 -1571.15378309870 -0.000193979699 -1571.15378335161 -0.000000252909 -1571.15378324810 0.000000103515 -1571.15378350052 -0.000000252424 -1571.15378351877 -0.000000018246 -1571.15378351991 -0.000000001143 -1571.15378351996 -0.000000000056 -1571.15378351998 -0.000000000014 -1571.15378352 18 1.565482871681e+03 -6.272471433545e+03 1.852926941778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 2.53D+02 6.95D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 6.92D+01 2.07D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 4.45D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 3.71D-04 1.43D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 6.52D-08 3.49D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 6.78D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 1.13D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.937 -7.341 161.113 11.800 15.073 116.102 242.317 -13.343 283.915 27.301 52.896 229.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.200S 2018-01-31T12:59:12.000+01:00 -100.70228 -100.70128 -18.82711 -18.80804 -18.78407 -10.05423 -9.98695 -9.98643 -9.98085 -9.97930 -9.96823 -9.92459 -9.92210 -9.92135 -9.91772 -9.91425 -9.18084 -9.18015 -7.00743 -7.00619 -6.99247 -6.99233 -6.99222 -6.99151 -1.02968 -0.98648 -0.95456 -0.81048 -0.79112 -0.76260 -0.75201 -0.69518 -0.67843 -0.66831 -0.64557 -0.58750 -0.56359 -0.54778 -0.52393 -0.50060 -0.47441 -0.45631 -0.44820 -0.44459 -0.43848 -0.41388 -0.41132 -0.40600 -0.39652 -0.38914 -0.38060 -0.37484 -0.37042 -0.35771 -0.34518 -0.34389 -0.33318 -0.31992 -0.30021 -0.29191 -0.29050 -0.27911 -0.26629 -0.26296 -0.26251 -0.25081 -0.23025 -0.20569 -0.07096 -0.05286 -0.04265 -0.03610 -0.01805 0.03354 0.05051 0.06888 0.08240 0.08800 0.09894 0.10155 0.10523 0.12092 0.12474 0.13384 0.14004 0.14185 0.14767 0.15554 0.16008 0.16244 0.16957 0.18363 0.20308 0.20980 0.22570 0.23289 0.23960 0.25122 0.25368 0.25804 0.26865 0.27222 0.28394 0.29268 0.31261 0.32173 0.33046 0.33940 0.34120 0.34981 0.35831 0.36237 0.36568 0.37894 0.38146 0.39080 0.40013 0.40484 0.41665 0.42806 0.43574 0.44524 0.45457 0.46457 0.48151 0.51276 0.52568 0.53491 0.54882 0.58713 0.59640 0.59672 0.61196 0.62852 0.63437 0.66716 0.68280 0.68870 0.69711 0.71603 0.72914 0.73048 0.75061 0.79550 0.82001 0.82937 0.85838 0.86869 0.88323 0.89620 0.90661 0.92179 0.94433 0.95279 0.96663 0.97408 0.99976 1.00524 1.03772 1.06053 1.07382 1.08885 1.10527 1.11693 1.12149 1.14533 1.20526 1.20931 1.23674 1.26539 1.29808 1.35023 1.46482 1.63880 1.70658 1.79328 5.88020 5.88883 5.89811 5.90814 5.91379 5.91443 8.65508 8.82728 22.24615 22.34777 22.44622 22.51596 22.55168 22.56313 22.57662 22.60671 22.63124 22.65554 22.76055 41.48787 41.50921 41.55025 217.52906 217.73006 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 C C C C C C C C C C C H H H H H H H H H H H H -0.032264 -0.011902 -0.254363 -0.300579 -0.204680 0.032128 -0.351234 -0.692670 0.473709 -0.312025 -0.312839 0.371082 -0.208013 -0.243632 -0.243841 -0.698539 0.263998 0.217331 0.238654 0.260381 0.223768 0.220773 0.258155 0.256456 0.230517 0.235312 0.300540 0.283777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O O C C C C C C C C C C C -0.032264 -0.011902 -0.254363 -0.300579 -0.204680 0.296126 0.104752 0.012251 0.473709 -0.312025 -0.054684 0.371082 0.048443 -0.013115 -0.008529 -0.114222 0.00000 2.64071535e-01 1.77680400e-01 -1.78432706e+00 1.53936728e+02 -7.34075674e+00 1.61112686e+02 1.18000617e+01 1.50733353e+01 1.16102430e+02 -8.8272 -5.3863 0.0023 0.0028 0.0033 6.4921 12.6948 25.0590 30.1124 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 12.5302 25.0067 30.0745 46.3799 53.6502 85.7660 132.4784 144.3694 146.4820 185.8963 209.0369 229.3673 242.7527 292.9574 303.8438 361.8808 385.4627 414.3500 440.3632 442.8536 532.2972 536.9217 555.7021 561.2597 660.2319 663.2948 706.6798 716.8368 751.8253 767.6319 792.4862 840.9725 886.9812 914.1090 921.9562 927.1555 931.5893 969.1231 990.3548 1023.0897 1041.5601 1066.3515 1101.8836 1113.5428 1131.2556 1155.0383 1160.4540 1173.0887 1221.5215 1251.0392 1266.8629 1283.6161 1300.7458 1342.3843 1369.1070 1376.7465 1392.6842 1422.9340 1426.5580 1458.4936 1467.5764 1468.6148 1480.1404 1575.1102 1600.5823 1675.5888 2994.7706 3007.5181 3045.5365 3055.1851 3078.5126 3093.0347 3108.9736 3136.4367 3137.7302 3155.9395 3172.6741 3180.8666 11.8139 5.8156 5.6601 4.2299 6.6070 4.8498 4.2521 4.4749 9.2422 2.1391 1.5009 5.7637 5.1246 4.0324 6.7418 4.2285 9.2105 3.2145 3.2244 2.9976 4.0147 4.1655 4.8675 3.8712 6.4638 6.5413 3.8094 5.3627 1.2635 5.3287 4.7272 1.3879 2.4142 1.8066 2.9432 1.3627 1.7686 1.3068 5.4990 7.4312 2.0687 2.5541 2.8949 2.1752 1.5626 1.7310 1.2695 1.0759 2.2675 1.3158 1.4898 1.4016 1.3554 1.2890 1.3810 7.8405 1.2106 1.0896 2.2492 1.0866 2.3304 1.1024 1.0465 6.3445 7.1042 10.7557 1.0367 1.0593 1.0859 1.0581 1.1047 1.0995 1.1002 1.1063 1.0864 1.0907 1.0947 1.0982 0.0011 0.0021 0.0030 0.0054 0.0112 0.0210 0.0440 0.0550 0.1168 0.0436 0.0386 0.1787 0.1779 0.2039 0.3667 0.3263 0.8063 0.3252 0.3684 0.3464 0.6702 0.7075 0.8856 0.7185 1.6601 1.6956 1.1209 1.6236 0.4208 1.8500 1.7492 0.5783 1.1191 0.8894 1.4740 0.6902 0.9043 0.7231 3.1777 4.5829 1.3223 1.7112 2.0709 1.5891 1.1782 1.3606 1.0072 0.8723 1.9934 1.2133 1.4088 1.3606 1.3511 1.3685 1.5252 8.7560 1.3834 1.2998 2.6969 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