Gaussian 09 GINC-KIMIK2080 CBGUSER 000253971 EM64L-G09RevD.01 14-Feb-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 401.45659999999987 0 1 AuxInfo=1/0/N:21,19,20,14,15,10,18,16,17,13,12,11,5,3,4,2,1,8,9,7,6/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClClClClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26090.inp" -scrdir="/scratch/" chk=000253971.chk nprocshared=4 mem=3GB #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 000253971 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 35 35 35 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 6 7 10 10 11 11 12 13 14 14 15 15 16 17 19 19 20 20 21 12 13 16 17 18 7 8 9 10 11 14 15 12 13 17 16 19 22 20 23 18 18 21 24 21 25 26 1.7019 1.6949 1.7033 1.7033 1.7025 1.7605 1.43 1.4311 1.7078 1.35 1.4013 1.4013 1.4111 1.4111 1.399 1.4006 1.3971 1.0967 1.3965 1.0969 1.4024 1.4025 1.3995 1.0901 1.4001 1.0901 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 6 14 7 7 12 1 1 11 2 2 11 10 10 19 10 10 20 3 3 13 4 4 12 5 5 16 14 14 21 15 15 21 19 19 20 6 6 6 6 6 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 10 9 10 10 11 14 15 15 12 13 13 11 17 17 11 16 16 19 22 22 20 23 23 13 18 18 12 18 18 16 17 17 21 24 24 21 25 25 20 26 26 104.7225 104.3635 96.6708 121.6925 112.5212 112.823 121.7719 119.7338 120.0012 120.2607 118.5026 121.3066 119.9481 119.5081 120.5458 119.9408 119.8691 120.6073 119.5211 119.814 120.2884 119.8976 119.8294 120.2198 119.9507 119.81 119.7331 120.4563 120.0271 119.8659 120.107 120.0072 119.9771 120.0152 119.9015 119.9741 120.1241 119.9 119.9969 120.1028 120.2912 119.8651 119.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 7 8 8 9 9 6 6 6 6 15 15 6 6 14 14 7 7 13 13 7 7 12 12 1 1 11 11 2 2 11 11 10 10 22 22 10 10 23 23 3 3 13 13 4 4 12 12 14 14 24 24 15 15 25 25 6 6 6 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 11 11 11 14 15 14 15 14 15 12 13 19 22 19 22 20 23 20 23 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 21 24 21 24 21 25 21 25 5 17 5 17 5 16 5 16 20 26 20 26 19 26 19 26 87.5634 -41.3401 -157.0033 76.6518 -102.6061 -174.3529 6.3891 -32.0232 148.7189 104.7084 -80.9567 -179.8901 0.0842 -0.6342 179.3402 179.9146 -0.181 0.6606 -179.4349 -3.7079 175.4559 -178.122 1.0417 3.9509 -175.4683 178.2051 -1.2141 -0.9494 178.9924 179.8957 -0.1625 0.8291 -178.8999 -179.7561 0.5149 0.3011 -179.8976 -179.6733 0.1279 -0.3538 179.8668 179.7415 -0.0379 0.3747 -179.3666 -179.8961 0.3626 -0.3397 179.4017 179.7184 -0.5402 0.003 179.8926 -179.7979 0.0916 0.0234 -179.8662 179.8025 -0.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61875 LenC2= 10076 LenP2D= 29758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.01292 0.01680 0.01931 0.01972 0.02042 0.02051 0.02058 0.02071 0.02081 0.02087 0.02092 0.02104 0.02106 0.02108 0.02113 0.02116 0.02127 0.02195 0.02827 0.03521 0.04124 0.11076 0.13274 0.14330 0.15940 0.15996 0.16000 0.16003 0.16009 0.16346 0.18992 0.21784 0.22004 0.22046 0.23757 0.24371 0.24994 0.25000 0.25005 0.25007 0.25021 0.25102 0.25936 0.26480 0.26572 0.31751 0.33943 0.34033 0.34592 0.34803 0.34813 0.35470 0.35507 0.35609 0.36084 0.36374 0.41176 0.41401 0.41938 0.42289 0.44976 0.45256 0.45465 0.45571 0.45780 0.46039 0.47313 0.51672 0.53472 0.69578 1.04193 RFO step: Lambda=-1.34432162D-07. 1 2 3 0.00129808 0.00000147 0.00000000 0.00000049 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.39047 3.37986 3.39695 3.39870 3.38749 4.00454 3.06363 3.07359 3.55342 2.55494 2.65326 2.65455 2.71128 2.71450 2.65937 2.65972 2.67106 2.06765 2.67201 2.06774 2.68163 2.68086 2.67471 2.06843 2.67402 2.06835 2.06942 1.90371 1.82705 1.74175 2.12713 1.89491 1.92890 1.99015 2.05940 2.04798 2.17562 2.11431 2.11599 2.05150 2.05837 2.10550 2.11902 2.05332 2.11395 2.11592 2.04379 2.11274 2.12658 2.04392 2.11196 2.12719 2.09884 2.09269 2.09166 2.10080 2.09283 2.08955 2.09264 2.09222 2.09832 2.09877 2.08463 2.09978 2.09815 2.08499 2.10004 2.10607 2.08850 2.08861 1.97070 -0.33191 -2.32837 1.57175 -1.58923 -2.72054 0.40167 -0.34516 2.77705 1.64635 -1.55318 3.11305 -0.01611 -0.00762 -3.13678 -3.11787 0.00695 0.00292 3.12773 -0.06134 3.05442 3.13612 -0.03131 0.08442 -3.05723 -3.11310 0.02844 -0.00951 3.13245 -3.12458 0.01739 -0.01265 3.12978 3.12900 -0.01176 0.01009 -3.13232 3.13914 -0.00327 -0.00067 3.13981 -3.12533 0.01515 -0.00080 3.13921 3.13996 -0.00322 -0.00076 -3.14076 3.14046 0.00046 -0.00838 3.13659 3.13404 -0.00418 0.00348 -3.14149 -3.13699 0.00123 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00008 -0.00014 0.00017 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 -0.00019 -0.00015 -0.00011 0.00045 -0.00008 -0.00006 0.00063 -0.00002 0.00001 0.00001 0.00005 0.00018 0.00009 0.00006 0.00005 0.00000 0.00005 0.00000 0.00018 0.00008 0.00005 0.00001 0.00005 0.00001 0.00001 -0.00045 -0.00019 0.00088 0.00016 -0.00005 -0.00021 -0.00020 -0.00001 0.00001 0.00001 0.00007 -0.00007 0.00001 -0.00004 -0.00001 0.00004 0.00010 -0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00004 -0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00151 0.00175 0.00171 0.00130 0.00144 0.00118 0.00132 0.00116 0.00130 -0.00090 -0.00073 0.00015 0.00008 0.00000 -0.00007 -0.00015 -0.00017 0.00000 -0.00002 0.00063 0.00058 0.00047 0.00042 -0.00020 -0.00039 -0.00003 -0.00022 -0.00044 -0.00033 -0.00039 -0.00028 -0.00004 -0.00031 0.00016 -0.00012 0.00000 0.00001 0.00007 0.00008 0.00000 0.00003 0.00002 0.00004 0.00017 -0.00001 0.00045 0.00027 -0.00014 0.00004 -0.00025 -0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00004 0.00007 0.00004 0.00009 -0.00036 -0.00005 -0.00010 0.00038 0.00005 -0.00005 -0.00004 -0.00008 -0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00012 0.00016 0.00010 -0.00008 0.00002 -0.00003 0.00000 -0.00008 -0.00006 0.00013 0.00003 -0.00010 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00041 -0.00034 -0.00039 0.00033 0.00020 0.00025 0.00012 0.00012 -0.00001 -0.00059 -0.00094 -0.00029 -0.00010 -0.00014 0.00004 0.00022 0.00019 0.00007 0.00005 -0.00047 -0.00018 -0.00012 0.00017 0.00022 0.00010 -0.00013 -0.00025 0.00018 0.00026 -0.00012 -0.00003 -0.00017 0.00006 -0.00004 0.00018 0.00013 0.00011 -0.00006 -0.00008 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00019 -0.00024 -0.00004 0.00025 0.00005 0.00016 -0.00004 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00006 -0.00012 -0.00011 -0.00002 0.00009 -0.00014 -0.00016 0.00101 0.00003 -0.00004 -0.00003 -0.00003 0.00009 0.00007 0.00006 0.00005 0.00001 0.00005 0.00000 0.00015 0.00005 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00057 -0.00003 0.00099 0.00007 -0.00003 -0.00024 -0.00020 -0.00009 -0.00005 0.00014 0.00010 -0.00018 0.00006 -0.00001 0.00000 0.00002 0.00011 -0.00007 -0.00004 -0.00008 0.00005 0.00003 -0.00007 0.00010 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00110 0.00141 0.00132 0.00163 0.00164 0.00143 0.00144 0.00129 0.00130 -0.00149 -0.00167 -0.00013 -0.00002 -0.00014 -0.00002 0.00006 0.00002 0.00007 0.00003 0.00016 0.00041 0.00035 0.00059 0.00002 -0.00029 -0.00016 -0.00046 -0.00026 -0.00007 -0.00051 -0.00032 -0.00020 -0.00025 0.00011 0.00006 0.00013 0.00012 0.00001 0.00000 0.00002 0.00000 0.00005 0.00003 0.00016 0.00018 0.00021 0.00023 0.00011 0.00009 -0.00008 -0.00011 -0.00006 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 0.00000 3.39048 3.37980 3.39683 3.39859 3.38747 4.00463 3.06349 3.07343 3.55443 2.55498 2.65322 2.65452 2.71125 2.71459 2.65945 2.65978 2.67111 2.06766 2.67205 2.06774 2.68178 2.68090 2.67474 2.06844 2.67406 2.06836 2.06942 1.90314 1.82702 1.74274 2.12720 1.89488 1.92866 1.98996 2.05931 2.04793 2.17576 2.11441 2.11582 2.05156 2.05836 2.10550 2.11904 2.05343 2.11388 2.11588 2.04371 2.11279 2.12661 2.04385 2.11205 2.12716 2.09885 2.09271 2.09163 2.10079 2.09289 2.08951 2.09264 2.09218 2.09836 2.09877 2.08463 2.09979 2.09814 2.08500 2.10005 2.10610 2.08849 2.08859 1.97180 -0.33050 -2.32705 1.57338 -1.58759 -2.71912 0.40310 -0.34387 2.77835 1.64486 -1.55485 3.11291 -0.01613 -0.00776 -3.13680 -3.11781 0.00697 0.00299 3.12776 -0.06118 3.05483 3.13646 -0.03072 0.08443 -3.05752 -3.11326 0.02798 -0.00977 3.13239 -3.12509 0.01707 -0.01286 3.12953 3.12911 -0.01169 0.01022 -3.13220 3.13916 -0.00327 -0.00066 3.13980 -3.12528 0.01518 -0.00064 3.13939 3.14017 -0.00299 -0.00065 -3.14067 3.14038 0.00035 -0.00843 3.13653 3.13400 -0.00423 0.00346 -3.14150 -3.13699 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000023 0.005136 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.099305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 6 7 10 10 11 11 12 13 14 14 15 15 16 17 19 19 20 20 21 12 13 16 17 18 7 8 9 10 11 14 15 12 13 17 16 19 22 20 23 18 18 21 24 21 25 26 1.7942 1.7885 1.7976 1.7985 1.7926 2.1191 1.6212 1.6265 1.8804 1.352 1.404 1.4047 1.4347 1.4364 1.4073 1.4075 1.4135 1.0942 1.414 1.0942 1.4191 1.4186 1.4154 1.0946 1.415 1.0945 1.0951 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 6 6 6 14 7 7 12 1 1 11 2 2 11 10 10 19 10 10 20 3 3 13 4 4 12 5 5 16 14 14 21 15 15 21 19 19 20 6 6 6 6 6 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 10 9 10 10 11 14 15 15 12 13 13 11 17 17 11 16 16 19 22 22 20 23 23 13 18 18 12 18 18 16 17 17 21 24 24 21 25 25 20 26 26 109.0746 104.6824 99.7952 121.8755 108.5703 110.5179 114.0274 117.995 117.3408 124.654 121.141 121.2374 117.5423 117.9361 120.6361 121.411 117.6466 121.1203 121.2331 117.1007 121.051 121.8443 117.1077 121.0061 121.8789 120.2544 119.9026 119.843 120.3669 119.9105 119.7226 119.8996 119.8754 120.225 120.2508 119.4408 120.3084 120.2152 119.4612 120.3235 120.6692 119.6621 119.6685 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 7 7 8 8 9 9 6 6 6 6 15 15 6 6 14 14 7 7 13 13 7 7 12 12 1 1 11 11 2 2 11 11 10 10 22 22 10 10 23 23 3 3 13 13 4 4 12 12 14 14 24 24 15 15 25 6 6 6 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 10 10 10 10 10 10 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 11 11 11 14 15 14 15 14 15 12 13 19 22 19 22 20 23 20 23 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 21 24 21 24 21 25 21 25 5 17 5 17 5 16 5 16 20 26 20 26 19 26 19 112.9126 -19.0171 -133.4059 90.0544 -91.056 -155.8757 23.0139 -19.7763 159.1133 94.3288 -88.9905 178.3645 -0.9232 -0.4364 -179.7241 -178.6408 0.3979 0.1673 179.206 -3.5144 175.0054 179.6863 -1.7939 4.8367 -175.1665 -178.3673 1.6295 -0.5451 179.4764 -179.0253 0.9962 -0.7249 179.3231 179.2784 -0.6736 0.578 -179.469 179.8596 -0.1874 -0.0386 179.8977 -179.0683 0.868 -0.0456 179.8633 179.9065 -0.1846 -0.0435 -179.9525 179.9352 0.0262 -0.4799 179.7133 179.5675 -0.2393 0.1992 -179.9939 -179.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.45659999999987 AuxInfo=1/0/N:21,19,20,14,15,10,18,16,17,13,12,11,5,3,4,2,1,8,9,7,6/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:26ClClClClClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375927 0.000000 6.210735 3.110473 0.000000 3.116414 6.211756 5.373226 0.000000 5.381973 5.377547 3.098638 3.101406 0.000000 3.925854 3.568966 6.017370 6.240796 7.015879 0.000000 2.909862 2.974883 5.095574 5.061727 5.856543 1.760467 0.000000 5.166403 2.961632 5.777179 7.166246 7.386691 1.430049 2.534541 0.000000 3.653071 4.267275 6.132819 5.728679 6.695143 1.431112 2.529295 2.498697 0.000000 4.243619 4.916107 7.497170 7.080004 8.311803 1.707792 2.591198 2.613898 2.619285 0.000000 2.693261 2.691831 3.997647 4.001547 4.509399 2.724777 1.349975 3.336278 2.972872 3.860770 0.000000 1.701905 4.000885 4.509138 2.691326 3.992670 3.663985 2.373165 4.566243 3.498099 4.564336 1.411148 0.000000 4.004265 1.694858 2.689815 4.517193 3.996950 3.491054 2.406945 3.561129 3.799474 4.857386 1.411114 2.443510 0.000000 3.780223 5.959223 8.230778 6.827169 8.555865 2.693350 3.217721 3.889812 3.041084 1.401320 4.327692 4.613327 5.557857 0.000000 5.483456 5.331071 8.198782 8.303640 9.347095 2.696940 3.504862 2.961536 3.838180 1.401317 4.840712 5.714462 5.643901 2.430337 0.000000 4.507523 2.692893 1.703317 3.994877 2.693219 4.770923 3.670694 4.877681 4.815147 6.164497 2.429160 2.805858 1.400641 6.734949 7.021941 0.000000 2.697021 4.508611 3.993748 1.703265 2.692940 4.900265 3.650607 5.650994 4.585835 5.938683 2.432961 1.399023 2.813963 5.985001 7.078782 2.429330 0.000000 3.997859 3.995335 2.690245 2.692108 1.702526 5.355257 4.154239 5.779798 5.146454 6.622574 2.806890 2.427534 2.433060 6.918192 7.645471 1.402392 1.402541 0.000000 4.761863 7.151484 9.506596 7.874375 9.782989 3.990561 4.425619 5.033619 4.412320 2.421216 5.578494 5.797160 6.818619 1.397084 2.802138 8.005846 7.161466 8.157197 0.000000 6.199827 6.637321 9.478625 9.182734 10.481128 3.992529 4.638176 4.356472 4.994182 2.420886 5.984648 6.705699 6.888589 2.802167 1.396488 8.248240 8.096860 8.781668 2.428078 0.000000 5.892364 7.442058 10.068938 8.990099 10.676444 4.499257 5.013980 5.218943 5.223717 2.791476 6.295454 6.739161 7.398780 2.420710 2.420701 8.682892 8.131335 9.007104 1.399499 1.400106 0.000000 3.015422 6.035951 7.959213 6.007732 7.943566 2.852282 3.201356 4.231913 2.719246 2.171827 4.037303 4.033238 5.354004 1.096750 3.425392 6.382655 5.331926 6.376455 2.163842 3.898907 3.414669 0.000000 6.100809 4.876889 7.899601 8.712950 9.399244 2.857135 3.699705 2.561859 4.142335 2.171205 4.968035 6.044627 5.511666 3.425061 1.096885 6.911609 7.341546 7.715930 3.899018 2.163987 3.415251 4.332390 0.000000 4.903703 8.014415 10.180122 7.972169 10.158961 4.852360 5.164480 6.003129 5.057314 3.409902 6.193361 6.182709 7.512482 2.159140 3.892219 8.607908 7.482979 8.598670 1.090087 3.415786 2.162911 2.488386 4.989095 0.000000 7.215623 7.185861 10.134133 10.160053 11.329538 4.855583 5.486336 4.973970 5.942070 3.409693 6.834476 7.643331 7.625522 3.892215 2.158819 9.005917 9.020462 9.630444 3.415514 1.090053 2.163202 4.988949 2.489097 4.315517 0.000000 6.745589 8.475712 11.104072 9.852801 11.653264 5.591205 6.049038 6.281612 6.286318 3.883424 7.317762 7.699235 8.436248 3.409577 3.409331 9.708997 9.079288 9.997675 2.161688 2.162004 1.091949 4.314845 4.315273 2.490336 2.490221 0.000000 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0.06813 0.07588 0.08193 0.09871 0.10471 0.11765 0.13378 0.14106 0.15144 0.17932 0.19012 0.19626 0.21701 0.23034 0.23105 0.23359 0.24347 0.24524 0.24769 0.29539 0.29920 0.30059 0.31220 0.31702 0.32194 0.32593 0.32841 0.33338 0.34373 0.34774 0.34987 0.35159 0.35623 0.36138 0.36595 0.36913 0.37159 0.38430 0.38902 0.39255 0.39861 0.40027 0.42038 0.44040 0.44497 0.45776 0.46644 0.47775 0.48215 0.49714 0.51171 0.53105 0.54294 0.55004 0.56712 0.56884 0.58572 0.58788 0.59201 0.60169 0.60593 0.62322 0.62420 0.64274 0.65283 0.66565 0.66949 0.67155 0.68517 0.70389 0.71004 0.71291 0.71882 0.72656 0.73190 0.74703 0.76802 0.77613 0.79779 0.80267 0.81909 0.84934 0.85638 0.87211 0.88666 0.90873 0.92663 0.93878 0.94959 0.95703 0.97883 0.98926 1.00815 1.02054 1.03660 1.03863 1.07537 1.08338 1.11139 1.13565 1.15782 1.18133 1.21738 1.23668 1.28878 1.29524 1.46399 1.52223 1.57389 1.76407 5.01807 5.11428 5.17606 5.81681 5.82173 5.84249 5.85129 5.85579 5.86506 5.87361 5.87998 5.88712 5.89225 5.90016 5.90599 5.91416 5.96674 6.00602 7.38291 8.61903 8.85361 8.90342 8.96285 9.00459 22.19331 22.25771 22.50370 22.51653 22.52198 22.53012 22.60674 22.63110 22.63847 22.64749 22.75044 22.77702 41.49425 41.51379 41.56049 191.65214 217.50309 217.77494 217.83122 217.89871 217.93569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73478 -100.73319 -100.73231 -100.73073 -100.72660 -88.35786 -18.81297 -18.78587 -18.78527 -10.00439 -9.99567 -9.99439 -9.99362 -9.99180 -9.99019 -9.97119 -9.95481 -9.95425 -9.94756 -9.94511 -9.94493 -9.21589 -9.21444 -9.21359 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97460 1.00930 1.09444 0.91399 1.79497 1.79273 1.80106 0.22716 0.22744 0.22733 0.83333 0.80427 0.90351 0.73527 0.69032 0.91295 0.74383 1.22401 0.97485 1.00902 1.09825 0.91364 1.80214 1.78526 1.80119 0.22633 0.22814 0.22718 0.92798 0.70859 0.90663 0.83566 0.54205 0.90698 0.74383 1.22402 0.97469 1.00930 1.09514 0.91304 1.79507 1.79245 1.80121 0.22725 0.22752 0.22735 0.83439 0.80016 0.90510 0.72600 0.68405 0.91806 0.74383 1.22402 0.97467 1.00932 1.09491 0.91300 1.80193 1.78578 1.80104 0.22665 0.22812 0.22737 0.92210 0.71471 0.90296 0.85355 0.56166 0.91484 0.74383 1.22402 0.97470 1.00929 1.09575 0.91142 1.78274 1.80368 1.80228 0.22832 0.22652 0.22724 0.67655 0.94421 0.91905 0.49651 0.88621 0.93640 0.74094 1.22752 0.97540 1.00554 1.16993 0.34540 1.80000 1.80100 1.79866 0.20835 0.20716 0.20885 0.75133 0.76250 0.72656 0.51287 0.19772 0.44904 1.13235 0.85929 0.94007 0.92563 1.01334 1.33723 1.09372 0.24104 0.50313 0.41939 1.13254 0.85897 0.96402 1.01476 1.22816 0.98407 1.19938 0.43563 0.26297 0.41401 1.13253 0.85900 0.96192 1.01557 1.19405 1.08737 1.13138 0.42363 0.33869 0.36432 1.17418 0.81389 0.75239 0.50553 0.85726 0.95929 0.87565 -0.03769 -0.03051 0.17276 1.17428 0.81397 0.76620 0.17568 0.78628 0.92236 0.87462 -0.03980 -0.39473 0.12421 1.17427 0.81388 0.74204 0.66473 0.88647 0.86936 0.87162 0.06307 0.06725 0.22885 1.17425 0.81390 0.74114 0.66098 0.92719 0.83751 0.86945 0.14691 0.01126 0.24282 1.17438 0.81401 0.75892 0.53085 0.91352 0.92353 0.77732 0.10509 0.06935 0.14877 1.17438 0.81403 0.75618 0.54910 0.88455 0.95172 0.78016 0.00985 0.18395 0.16215 1.17426 0.81391 0.73976 0.61145 0.88794 0.86721 0.87482 -0.05158 -0.05154 0.21497 1.17425 0.81392 0.73969 0.61174 0.92451 0.83156 0.87590 -0.03708 -0.04498 0.21962 1.17425 0.81391 0.73738 0.64494 0.81953 0.92839 0.88144 -0.04635 -0.01463 0.21792 1.17439 0.81413 0.75856 0.51065 0.88366 0.94828 0.78988 0.00272 0.13332 0.18526 1.17438 0.81414 0.75831 0.51115 0.89793 0.93497 0.78885 0.08933 0.04538 0.17749 1.17443 0.81412 0.76232 0.52663 0.91077 0.91865 0.77612 0.14807 -0.02754 0.20823 0.50756 0.21878 0.50739 0.21040 0.51534 0.23454 0.51533 0.23451 0.51562 0.23732 -5.2594 1.0089 2.5669 5.9387 -132.7657 -159.4882 -168.3353 -1.6043 -6.9161 -0.0392 20.7640 -5.9585 -14.8056 -1.6043 -6.9161 -0.0392 -404.8687 27.3627 12.9678 -104.9285 2.5294 38.2848 -72.3192 6.9844 12.8099 -4.1520 -8931.9124 -2647.2817 -790.9908 -8.6558 -355.0777 -62.3630 -372.3364 -96.1478 -378.1156 -1959.4186 -1765.8723 -598.6580 -97.0510 -64.6861 -23.4261 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 0 401.45659999999987 AuxInfo=1/0/N:18,16,17,13,12,11,5,3,4,2,1,7;21,19,20,14,15,10,8,9,6/E:(2,3)(4,5)(8,9)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:26ClClClClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526573 0.000000 6.422283 3.237677 0.000000 3.230810 6.420257 5.568141 0.000000 5.562324 5.565338 3.208778 3.208387 0.000000 3.998505 3.849697 6.287268 6.367806 7.217231 0.000000 3.006246 3.000429 5.212388 5.211463 6.000530 2.119109 0.000000 5.523306 3.691152 6.578440 7.753137 8.136960 1.621201 3.060124 0.000000 3.868855 4.344465 6.035173 5.682215 6.546348 1.626475 2.980476 2.838771 0.000000 4.052465 5.500350 7.955074 7.013286 8.506020 1.880389 3.063055 2.847077 2.885347 0.000000 2.772983 2.765240 4.133403 4.134808 4.651048 2.941383 1.352017 3.947410 3.134411 4.127995 0.000000 1.794160 4.091651 4.628293 2.788210 4.094482 3.788901 2.427504 5.090740 3.562034 4.617867 1.434748 0.000000 4.100372 1.788547 2.785992 4.632083 4.096077 3.732446 2.430150 4.303251 3.813997 5.250004 1.436450 2.455170 0.000000 3.637384 6.441988 8.507350 6.611853 8.547938 2.825905 3.783160 4.088268 3.157890 1.404043 4.579567 4.639094 5.846632 0.000000 5.147191 6.015520 8.788018 8.204466 9.609953 2.816993 3.787233 3.105099 4.124579 1.404728 5.045572 5.704007 6.076574 2.487483 0.000000 4.624694 2.789610 1.797590 4.115415 2.786240 4.961808 3.712028 5.601743 4.700521 6.468880 2.478099 2.830732 1.407462 6.892001 7.396514 0.000000 2.787961 4.621756 4.114368 1.798513 2.785564 5.006351 3.711138 6.229903 4.500980 5.967563 2.478616 1.407280 2.833599 5.901716 7.093827 2.460309 0.000000 4.105450 4.105853 2.790776 2.791374 1.792581 5.495286 4.208442 6.445651 4.995976 6.774134 2.858490 2.443905 2.445909 6.916533 7.837836 1.419060 1.418649 0.000000 4.510238 7.723334 9.846382 7.560821 9.758240 4.135838 4.959871 5.214013 4.552811 2.403618 5.827151 5.790312 7.148001 1.413464 2.848578 8.196817 7.042890 8.152395 0.000000 5.781587 7.374560 10.085977 8.969779 10.688904 4.130526 4.961093 4.495230 5.263211 2.404720 6.194248 6.662620 7.333763 2.849277 1.413965 8.619166 8.055279 8.937024 2.459441 0.000000 5.507178 8.123718 10.557519 8.680813 10.752180 4.646431 5.447053 5.375784 5.432980 2.766302 6.522696 6.695925 7.795734 2.452953 2.452634 8.968405 8.029584 9.072424 1.415394 1.415030 0.000000 3.126753 6.366623 8.065208 5.820071 7.831853 2.941364 3.809609 4.410188 2.705967 2.180207 4.293254 4.115962 5.542246 1.094156 3.469498 6.423083 5.241562 6.296408 2.197048 3.943144 3.455754 0.000000 5.749167 5.589881 8.578166 8.675581 9.755571 2.925217 3.820348 2.653876 4.431386 2.180391 5.130453 6.022966 5.962330 3.469091 1.094201 7.343044 7.393167 7.968773 3.942387 2.197900 3.455710 4.357336 0.000000 4.728842 8.547159 10.438428 7.595598 10.038764 4.997321 5.736965 6.185641 5.148508 3.401076 6.450529 6.189168 7.806257 2.171833 3.943125 8.740762 7.330840 8.533489 1.094566 3.450818 2.182905 2.528874 5.036913 0.000000 6.746284 7.982135 10.834823 9.945241 11.594955 4.989279 5.737574 5.089737 6.233344 3.402268 7.028942 7.584241 8.104474 3.943793 2.172470 9.431576 8.987954 9.825419 3.450946 1.094525 2.182705 5.037664 2.530318 4.354876 0.000000 6.329410 9.185530 11.608717 9.483789 11.702994 5.741486 6.475438 6.431180 6.491026 3.861392 7.541291 7.640045 8.840236 3.441783 3.441709 9.996785 8.951368 10.047578 2.176392 2.176134 1.095090 4.360565 4.360970 2.509724 2.509694 0.000000 0.3230822 0.1196635 0.0926037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61875 LenC2= 9916 LenP2D= 29074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3382.10089901396 -3382.10111842270 -0.000219408736 -3382.46667820810 -0.365559785405 -3382.49160504530 -0.024926837201 -3382.62968360495 -0.138078559649 -3382.63828202803 -0.008598423078 -3382.63970414317 -0.001422115138 -3382.64047789878 -0.000773755614 -3382.64053913064 -0.000061231861 -3382.64054325778 -0.000004127136 -3382.64054435140 -0.000001093616 -3382.64051278845 0.000031562950 -3382.64051820874 -0.000005420293 -3382.64051779843 0.000000410314 -3382.64051829278 -0.000000494357 -3382.64051830356 -0.000000010774 -3382.64051830483 -0.000000001269 -3382.64051830514 -0.000000000316 -3382.64051830505 0.000000000092 -3382.64051830517 -0.000000000119 -3382.64051830503 0.000000000134 -3382.64051831 21 3.374873132210e+03 -1.331419182328e+04 3.904293887954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237290 IEndB= 237290 NGot= 402653184 MDV= 402504627 LenX= 402504627 LenY= 402432362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06920960e+00 3.96920197e-01 1.00988769e+00 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 17 17 17 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.032903516 0.034002283 0.011462222 -0.016042362 -0.047377242 -0.008941545 0.032521968 -0.036843513 -0.011089470 0.016974584 0.045986849 0.012299264 0.049263280 0.009331899 0.000322247 -0.038187305 0.023978460 0.108550819 -0.001731462 -0.005783879 0.049626303 -0.001304482 -0.191534011 -0.065877343 0.062801817 0.152326688 -0.124123949 -0.058982202 0.013121359 0.030279848 0.020508025 0.006252761 0.001349136 0.021074223 -0.028436745 -0.011164118 0.010435125 0.035669951 0.008156884 0.012423964 0.012691553 -0.004713695 0.006480215 -0.017273963 -0.004919702 -0.020358206 0.022302951 0.006883870 -0.010838635 -0.027731926 -0.007113648 -0.032118919 -0.005807466 -0.000346054 -0.001211204 0.007536718 0.001402549 -0.006090318 -0.004604634 0.001855116 -0.010398763 0.001612358 0.005517352 -0.000150340 -0.001277683 -0.000682995 0.001118302 0.001112838 -0.000516584 0.000107562 0.002753339 0.000487284 -0.001396091 -0.002442119 0.000235923 -0.001995259 0.000433173 0.001060284 0.191534011 0.039913862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3382.75194082648 -3382.75195812472 -0.000017298245 -3382.75195586122 0.000002263505 -3382.75195806119 -0.000002199970 -3382.75195852365 -0.000000462464 -3382.75195854231 -0.000000018661 -3382.75195854750 -0.000000005188 -3382.75195855025 -0.000000002755 -3382.75195855030 -0.000000000042 -3382.75195855036 -0.000000000067 -3382.75195855031 0.000000000050 -3382.75195855 11 3.372073695551e+03 -1.309856892839e+04 3.798702477896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237290 IEndB= 237290 NGot= 402653184 MDV= 402504627 LenX= 402504627 LenY= 402432362 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742683 -100.739852 -100.738474 -100.736679 -100.733949 -88.307061 -18.812236 -18.805443 -18.803910 -10.021133 -10.016635 -10.015716 -10.015620 -10.012353 -10.010167 -9.987801 -9.956956 -9.956619 -9.950009 -9.949913 -9.949473 -9.221481 -9.218634 -9.217284 -9.215478 -9.212636 -7.899443 -7.048008 -7.045014 -7.043917 -7.042119 -7.039144 -7.033550 -7.032257 -7.030780 -7.029524 -7.029109 -7.028213 -7.027318 -7.026381 -7.024793 -7.023360 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22.617815 22.630690 22.729122 22.738514 41.381206 41.398099 41.528338 191.567607 217.446510 217.697342 217.747268 217.832915 217.857394 137.016817 137.016848 137.016828 137.016828 137.016842 121.097751 29.117597 29.118555 29.118363 15.955645 15.955394 15.955332 15.955891 15.954901 15.954915 15.953622 15.954724 15.954794 15.956411 15.955562 15.956195 21.398415 21.398458 21.398397 21.398412 21.398564 18.405145 20.478368 20.478493 20.478259 20.478256 20.478510 20.497899 20.498945 20.497719 20.498867 20.498155 20.498736 20.498154 20.498788 20.497898 20.499238 17.466187 17.472844 17.477597 2.595839 2.581670 2.880573 1.981425 2.374368 1.717210 2.449016 2.900617 3.084210 2.499894 1.850283 1.630907 2.515079 2.381863 2.486767 1.495651 2.022612 2.050041 1.901721 1.359158 1.353695 2.045307 1.959964 1.941878 1.572056 2.286291 1.422082 2.137672 1.516427 1.542505 1.991910 2.099426 2.231972 2.096034 1.111234 1.597178 1.521830 1.818056 1.385976 2.228049 2.265042 2.267731 2.319845 2.375000 2.364259 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97504 1.00952 1.09785 0.91871 1.79112 1.79682 1.79908 0.22785 0.22744 0.22774 0.77937 0.85192 0.87490 0.70769 0.80416 0.89042 0.74386 1.22397 0.97519 1.00943 1.10125 0.91705 1.80329 1.78370 1.79982 0.22664 0.22872 0.22751 0.93781 0.68221 0.88631 0.89723 0.57570 0.89040 0.74386 1.22398 0.97513 1.00948 1.09907 0.91635 1.79121 1.79632 1.79942 0.22798 0.22755 0.22770 0.77964 0.84501 0.87969 0.70368 0.79747 0.89336 0.74386 1.22398 0.97511 1.00950 1.09866 0.91646 1.80335 1.78332 1.80031 0.22681 0.22883 0.22763 0.93666 0.67645 0.89108 0.90808 0.58080 0.91005 0.74386 1.22398 0.97517 1.00940 1.10062 0.91505 1.78329 1.80117 1.80245 0.22870 0.22701 0.22737 0.67766 0.90860 0.91921 0.56623 0.87074 0.94110 0.74112 1.22724 0.97920 1.00392 1.16646 0.58620 1.79737 1.79520 1.79697 0.20990 0.20822 0.20990 0.69461 0.69034 0.68787 0.53097 0.23857 0.47925 1.13267 0.85897 0.97659 0.91644 1.01708 1.28120 1.02211 0.26190 0.44184 0.41256 1.13291 0.85883 0.98888 1.01461 1.19757 0.90561 1.13988 0.46821 0.32276 0.44256 1.13290 0.85884 0.98731 1.01399 1.13970 1.00410 1.09999 0.45058 0.37826 0.42418 1.17448 0.81390 0.75738 0.57889 0.78589 0.93599 0.84232 0.01633 -0.04046 0.18905 1.17437 0.81399 0.76898 0.24045 0.82218 0.88623 0.84470 -0.01183 -0.18583 0.10050 1.17444 0.81388 0.74158 0.70070 0.84290 0.86882 0.83783 0.00068 0.06103 0.20194 1.17443 0.81390 0.74096 0.70246 0.91900 0.79511 0.83881 0.05724 0.03167 0.21182 1.17440 0.81406 0.75899 0.53943 0.91345 0.91426 0.78341 0.11105 0.04125 0.17906 1.17440 0.81408 0.75795 0.54348 0.87194 0.96058 0.77833 -0.00139 0.17836 0.15464 1.17439 0.81396 0.73560 0.66379 0.84957 0.86560 0.84978 -0.04851 -0.03457 0.18596 1.17438 0.81396 0.73552 0.66347 0.91420 0.79465 0.85691 -0.06781 -0.01517 0.19327 1.17440 0.81394 0.73628 0.69724 0.79971 0.89417 0.86134 -0.02468 -0.03239 0.18754 1.17442 0.81415 0.75931 0.52348 0.87419 0.94853 0.77850 0.00132 0.14531 0.18374 1.17443 0.81416 0.75938 0.52261 0.89095 0.92778 0.78167 0.10423 0.02526 0.19715 1.17445 0.81416 0.76121 0.52804 0.90501 0.91366 0.77509 0.14409 -0.01688 0.21215 0.50609 0.20420 0.50614 0.20444 0.51311 0.23844 0.51298 0.23845 0.51363 0.24265 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 Cl Cl Cl Cl Cl S O O O C C C C C C C C C C C C H H H H H 0.052528 0.089915 0.063107 0.059055 0.078406 0.956687 -0.321358 -0.471813 -0.489855 -0.053771 0.546245 -0.243808 -0.285396 -0.229369 -0.232376 -0.055564 -0.063384 -0.107556 -0.202967 -0.197620 -0.210975 0.289710 0.289422 0.248452 0.248566 0.243718 0.00000 -1.75327999e+00 7.90573181e-01 1.08804446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4564 2.0094 2.7655 5.6165 -131.4088 -160.8662 -170.4844 -4.3006 -7.6751 -2.0604 22.8444 -6.6131 -16.2313 -4.3006 -7.6751 -2.0604 -408.7216 50.2808 11.9589 -104.7800 17.3988 42.7663 -72.4603 15.3698 12.7007 3.2236 -9318.7411 -2694.9775 -1086.2946 -43.0724 -290.0342 -93.1575 -523.4090 -0.1618 -534.2247 -2039.5090 -1908.0793 -654.8044 -162.4211 -43.4158 -36.2760 0 -3382.7519586 6.77E-9 4.263E-5 16.984217,-4.9166442,-12.0675728,-3.1973994,-5.7062758,-1.5318773 C01 [X(C12H5Cl5O3S1)] -1.75328 0.7905732 1.0880445 @ -0.000014967 0.000012205 0.000002220 0.000010819 -0.000006533 -0.000010424 0.000006157 -0.000005504 -0.000006809 -0.000002995 0.000014495 -0.000005936 0.000022076 0.000017702 -0.000004360 0.000179218 -0.000012674 -0.000153502 -0.000009499 -0.000044420 -0.000013284 0.000017148 0.000072957 0.000034527 -0.000066065 -0.000099793 0.000074279 -0.000181295 0.000071961 0.000075964 0.000039320 0.000065312 -0.000011409 0.000000800 -0.000031481 -0.000007921 -0.000008278 -0.000015477 0.000033043 0.000019960 -0.000009471 -0.000012719 0.000029617 -0.000009586 -0.000006950 -0.000004243 -0.000002837 -0.000006462 0.000010185 0.000003190 0.000006268 -0.000026837 0.000002332 -0.000002960 -0.000009355 -0.000004278 0.000000871 -0.000005644 -0.000004252 0.000005422 -0.000001793 -0.000000412 0.000002279 -0.000003649 0.000000867 -0.000000943 -0.000001134 -0.000004663 0.000005953 -0.000001236 -0.000001116 -0.000001913 0.000001529 -0.000004970 0.000003172 0.000000161 -0.000003552 0.000001595 401.45659999999987 AuxInfo=1/0/N:18,16,17,13,12,11,5,3,4,2,1,7;21,19,20,14,15,10,8,9,6/E:(2,3)(4,5)(8,9)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:26ClClClClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000253971 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H5Cl5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.45659999999987 0 1 AuxInfo=1/0/N:18,16,17,13,12,11,5,3,4,2,1,7;21,19,20,14,15,10,8,9,6/E:(2,3)(4,5)(8,9)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:26ClClClClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20663.inp" -scrdir="/scratch/" chk=000253971-Freq.chk nprocshared=4 mem=3GB #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 000253971 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 35 35 35 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000324 0.000073 0.043922 0.012720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.986273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2545.0408104375 268 596 268 101 101 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 26 26 26 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 0 401.45659999999987 AuxInfo=1/0/N:18,16,17,13,12,11,5,3,4,2,1,7;21,19,20,14,15,10,8,9,6/E:(2,3)(4,5)(8,9)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:26ClClClClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526573 0.000000 6.422283 3.237677 0.000000 3.230810 6.420257 5.568141 0.000000 5.562324 5.565338 3.208778 3.208388 0.000000 3.998506 3.849696 6.287268 6.367807 7.217231 0.000000 3.006246 3.000429 5.212388 5.211463 6.000530 2.119109 0.000000 5.523306 3.691151 6.578440 7.753137 8.136960 1.621201 3.060124 0.000000 3.868856 4.344464 6.035173 5.682215 6.546349 1.626475 2.980476 2.838770 0.000000 4.052465 5.500349 7.955074 7.013286 8.506020 1.880389 3.063055 2.847077 2.885347 0.000000 2.772983 2.765240 4.133403 4.134808 4.651048 2.941384 1.352017 3.947410 3.134411 4.127995 0.000000 1.794160 4.091650 4.628293 2.788211 4.094482 3.788901 2.427503 5.090739 3.562034 4.617867 1.434748 0.000000 4.100373 1.788547 2.785992 4.632083 4.096076 3.732447 2.430151 4.303250 3.813998 5.250004 1.436450 2.455170 0.000000 3.637384 6.441988 8.507350 6.611853 8.547938 2.825905 3.783159 4.088268 3.157889 1.404042 4.579568 4.639094 5.846632 0.000000 5.147191 6.015520 8.788018 8.204466 9.609953 2.816993 3.787233 3.105099 4.124579 1.404729 5.045573 5.704007 6.076574 2.487482 0.000000 4.624694 2.789610 1.797590 4.115415 2.786240 4.961808 3.712028 5.601743 4.700522 6.468881 2.478099 2.830732 1.407462 6.892001 7.396515 0.000000 2.787961 4.621756 4.114368 1.798513 2.785564 5.006351 3.711138 6.229903 4.500981 5.967563 2.478616 1.407280 2.833600 5.901716 7.093828 2.460309 0.000000 4.105450 4.105853 2.790776 2.791374 1.792581 5.495286 4.208442 6.445651 4.995977 6.774134 2.858490 2.443905 2.445909 6.916534 7.837836 1.419060 1.418649 0.000000 4.510238 7.723333 9.846382 7.560821 9.758240 4.135838 4.959871 5.214013 4.552811 2.403617 5.827151 5.790312 7.148001 1.413465 2.848578 8.196817 7.042891 8.152395 0.000000 5.781587 7.374560 10.085977 8.969778 10.688903 4.130526 4.961093 4.495230 5.263211 2.404720 6.194248 6.662619 7.333763 2.849277 1.413965 8.619166 8.055279 8.937024 2.459441 0.000000 5.507178 8.123718 10.557519 8.680813 10.752180 4.646431 5.447053 5.375784 5.432979 2.766302 6.522696 6.695925 7.795735 2.452953 2.452633 8.968406 8.029584 9.072424 1.415394 1.415029 0.000000 3.126753 6.366622 8.065208 5.820071 7.831853 2.941364 3.809609 4.410188 2.705967 2.180207 4.293254 4.115961 5.542246 1.094156 3.469498 6.423083 5.241562 6.296408 2.197048 3.943144 3.455754 0.000000 5.749168 5.589881 8.578166 8.675581 9.755571 2.925217 3.820349 2.653876 4.431386 2.180392 5.130454 6.022966 5.962331 3.469091 1.094202 7.343045 7.393167 7.968774 3.942388 2.197900 3.455710 4.357337 0.000000 4.728842 8.547158 10.438428 7.595597 10.038764 4.997321 5.736965 6.185641 5.148507 3.401076 6.450529 6.189168 7.806257 2.171833 3.943125 8.740762 7.330840 8.533489 1.094565 3.450818 2.182905 2.528873 5.036913 0.000000 6.746285 7.982135 10.834823 9.945241 11.594956 4.989279 5.737574 5.089738 6.233343 3.402269 7.028943 7.584242 8.104475 3.943793 2.172470 9.431576 8.987955 9.825420 3.450947 1.094525 2.182705 5.037665 2.530318 4.354876 0.000000 6.329410 9.185529 11.608717 9.483789 11.702993 5.741486 6.475438 6.431180 6.491026 3.861392 7.541291 7.640045 8.840236 3.441783 3.441709 9.996785 8.951368 10.047578 2.176392 2.176134 1.095090 4.360565 4.360970 2.509724 2.509694 0.000000 C12H5Cl5O3S 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 0 401.45659999999987 AuxInfo=1/0/N:18,16,17,13,12,11,5,3,4,2,1,7;21,19,20,14,15,10,8,9,6/E:(2,3)(4,5)(8,9)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:26ClClClClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6;s6;s6;s7;s1s11;s2s11;s10;s10;s3s13;s4s12;s5s16s17;s14;s15;s19s20;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3230822 0.1196635 0.0926037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61875 LenC2= 9916 LenP2D= 29074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3382.17642334773 -3382.33513283259 -0.158709484861 -3381.89404724423 0.441085588363 -3381.86559979925 0.028447444984 -3382.48712902629 -0.621529227048 -3382.37300106537 0.114127960926 -3382.69679513399 -0.323794068625 -3382.73386063501 -0.037065501019 -3382.74606845315 -0.012207818138 -3382.75118842460 -0.005119971452 -3382.75154356374 -0.000355139142 -3382.75162797292 -0.000084409180 -3382.75163155163 -0.000003578711 -3382.75199757173 -0.000366020100 -3382.75200073832 -0.000003166586 -3382.75199121976 0.000009518559 -3382.75200112277 -0.000009903005 -3382.75200173032 -0.000000607553 -3382.75200173565 -0.000000005330 -3382.75200174402 -0.000000008366 -3382.75200174470 -0.000000000685 -3382.75200174467 0.000000000031 -3382.75200174466 0.000000000008 -3382.75200174469 -0.000000000026 -3382.75200174 24 3.372073540857e+03 -1.309856890507e+04 3.798702552035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237718 IEndB= 237718 NGot= 402653184 MDV= 402504199 LenX= 402504199 LenY= 402431934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.08D-14 1.23D-09 XBig12= 2.25D+03 4.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.08D-14 1.23D-09 XBig12= 6.32D+02 5.41D+00. 78 vectors produced by pass 2 Test12= 2.08D-14 1.23D-09 XBig12= 4.71D+00 3.87D-01. 78 vectors produced by pass 3 Test12= 2.08D-14 1.23D-09 XBig12= 1.10D-02 1.27D-02. 76 vectors produced by pass 4 Test12= 2.08D-14 1.23D-09 XBig12= 5.39D-06 2.70D-04. 33 vectors produced by pass 5 Test12= 2.08D-14 1.23D-09 XBig12= 1.00D-09 2.21D-06. 3 vectors produced by pass 6 Test12= 2.08D-14 1.23D-09 XBig12= 2.46D-13 4.65D-08. 3 vectors produced by pass 7 Test12= 2.08D-14 1.23D-09 XBig12= 9.37D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 427 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.306 -4.705 251.153 -10.863 7.823 111.711 881.292 -118.365 636.369 20.901 16.269 291.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2813.700S 2018-02-14T19:41:53.000+01:00 -100.74268 -100.73985 -100.73847 -100.73666 -100.73400 -88.30704 -18.81224 -18.80542 -18.80391 -10.02113 -10.01663 -10.01571 -10.01563 -10.01235 -10.01016 -9.98780 -9.95696 -9.95662 -9.95001 -9.94992 -9.94947 -9.22148 -9.21863 -9.21728 -9.21546 -9.21268 -7.89943 -7.04800 -7.04502 -7.04392 -7.04211 -7.03918 -7.03355 -7.03226 -7.03078 -7.02952 -7.02911 -7.02821 -7.02730 -7.02637 -7.02484 -7.02340 -5.92000 -5.91746 -5.91555 -1.00225 -0.96646 -0.91405 -0.88223 -0.84597 -0.82789 -0.82686 -0.80468 -0.79342 -0.76981 -0.73904 -0.72277 -0.68793 -0.68603 -0.65439 -0.59305 -0.58040 -0.58007 -0.56710 -0.51465 -0.51126 -0.48872 -0.47054 -0.45646 -0.45329 -0.43999 -0.43223 -0.43040 -0.42771 -0.42205 -0.41737 -0.41188 -0.39513 -0.38555 -0.37372 -0.36435 -0.35998 -0.35309 -0.34900 -0.31799 -0.31711 -0.31672 -0.31271 -0.30662 -0.30022 -0.28911 -0.28389 -0.28253 -0.28000 -0.27695 -0.27148 -0.27062 -0.26811 -0.25896 -0.24294 -0.23589 -0.17570 -0.10453 -0.10245 -0.08599 -0.07990 -0.07468 -0.05536 -0.04921 -0.02953 -0.01695 -0.00764 -0.00408 0.01912 0.05128 0.05945 0.08497 0.10227 0.11305 0.12235 0.12956 0.13699 0.17756 0.18528 0.18735 0.20608 0.21544 0.22080 0.22685 0.23770 0.24085 0.24471 0.28933 0.29357 0.29620 0.30404 0.31051 0.31540 0.31656 0.32079 0.32515 0.32816 0.33542 0.34232 0.34551 0.35265 0.35509 0.35777 0.36894 0.37263 0.37697 0.38315 0.38596 0.39130 0.39758 0.42156 0.42793 0.43559 0.44201 0.45781 0.47327 0.47898 0.48777 0.49254 0.51001 0.51827 0.53164 0.55652 0.56196 0.57806 0.58591 0.58791 0.59479 0.60476 0.62166 0.62459 0.63777 0.64658 0.65470 0.65926 0.66578 0.67200 0.68548 0.69080 0.70117 0.71840 0.72149 0.73112 0.73610 0.75055 0.77038 0.78112 0.79126 0.80790 0.81949 0.82531 0.85858 0.86899 0.88862 0.89618 0.90241 0.91625 0.92950 0.94968 0.96085 0.98132 0.98716 0.99923 1.00609 1.04169 1.06873 1.10254 1.12430 1.13861 1.16728 1.21201 1.22162 1.26471 1.29079 1.37375 1.45147 1.46401 1.71782 5.05098 5.07227 5.11688 5.80510 5.81196 5.83776 5.84048 5.84570 5.85532 5.86528 5.87508 5.87833 5.88361 5.88851 5.89757 5.90531 5.95145 5.99597 7.33275 8.57258 8.79263 8.83684 8.91181 8.94189 22.16912 22.23636 22.48371 22.49405 22.50642 22.51285 22.59040 22.59683 22.61782 22.63069 22.72912 22.73852 41.38122 41.39811 41.52834 191.56762 217.44650 217.69733 217.74726 217.83290 217.85740 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 Cl Cl Cl Cl Cl S O O O C C C C C C C C C C C C H H H H H 0.052603 0.090142 0.063075 0.059105 0.078407 0.956963 -0.321349 -0.471872 -0.489922 -0.053778 0.546401 -0.244019 -0.285644 -0.229420 -0.232333 -0.055342 -0.063736 -0.107569 -0.202988 -0.197624 -0.211003 0.289716 0.289420 0.248445 0.248572 0.243749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl S O O O C C C C C C C C C C C C 0.052603 0.090142 0.063075 0.059105 0.078407 0.956963 -0.321349 -0.471872 -0.489922 -0.053778 0.546401 -0.244019 -0.285644 0.060296 0.057087 -0.055342 -0.063736 -0.107569 0.045457 0.050948 0.032746 0.00000 1.73285925e+00 1.21671334e+00 -6.31935254e-01 4.16305584e+02 -4.70484564e+00 2.51152859e+02 -1.08634758e+01 7.82321400e+00 1.11710727e+02 -4.9767 -1.5383 0.0027 0.0029 0.0033 4.4395 9.7004 22.3245 32.9610 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 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 8.6409 22.2628 32.9508 51.5091 55.9147 67.8358 71.4568 89.9619 132.1528 149.3208 158.2113 167.6228 198.4893 203.5271 206.5973 215.7546 243.8091 265.1921 295.7653 316.0391 320.6415 325.6948 337.3155 351.0365 361.6135 404.5999 407.0759 414.9678 472.8548 492.2559 589.9972 599.3494 614.2806 646.9571 653.9879 665.2546 684.2858 718.8263 759.3998 801.0284 816.2457 819.5571 844.4194 933.7733 935.6573 948.2980 972.1605 984.7638 1005.2035 1006.6422 1043.1645 1081.0019 1084.7519 1175.5011 1181.9738 1224.3682 1291.1544 1308.1252 1314.5225 1347.2159 1384.1356 1438.0754 1450.7008 1479.1765 1520.4212 1571.0798 1600.5128 3143.1039 3154.0271 3162.9213 3171.7010 3179.8988 9.1852 8.2096 16.1648 8.1157 5.9458 24.1201 24.7583 25.2055 9.8749 9.9816 13.7536 5.9866 30.1654 30.1334 25.0680 34.7337 9.0768 13.1991 23.1399 14.1376 25.8663 11.9898 9.5827 21.4719 13.3981 3.0014 8.8823 16.2158 11.0843 4.8591 12.0918 6.4914 13.3291 11.5398 7.3714 14.0534 2.4862 13.9810 1.3830 12.3056 15.9355 13.4264 1.2473 12.4928 1.3401 17.4846 6.5010 1.3907 4.6343 1.3472 2.0393 1.5614 12.1672 1.0546 1.1225 12.3421 12.0355 1.2891 12.2218 12.0174 8.4546 2.2646 1.9902 12.0011 12.0080 5.7655 6.8897 1.0862 1.0888 1.0929 1.0970 1.1016 0.0004 0.0024 0.0103 0.0127 0.0110 0.0654 0.0745 0.1202 0.1016 0.1311 0.2028 0.0991 0.7002 0.7354 0.6304 0.9526 0.3179 0.5469 1.1926 0.8320 1.5668 0.7494 0.6424 1.5589 1.0322 0.2895 0.8672 1.6452 1.4602 0.6937 2.4799 1.3739 2.9634 2.8458 1.8575 3.6644 0.6859 4.2563 0.4699 4.6521 6.2554 5.3133 0.5240 6.4179 0.6912 9.2639 3.6200 0.7946 2.7589 0.8043 1.3075 1.0750 8.4353 0.8586 0.9240 10.9010 11.8215 1.2997 12.4429 12.8509 9.5433 2.7593 2.4678 15.4707 16.3549 8.3847 10.3984 6.3223 6.3816 6.4419 6.5020 6.5630 1.4963 0.6541 0.2701 0.2919 0.2788 0.1258 0.2947 0.6165 4.1889 3.2678 0.9948 4.5348 0.3539 0.3534 0.1675 0.0037 19.6664 10.6133 0.0827 0.4366 3.6096 0.1937 0.5676 28.2910 17.8580 2.0701 33.3453 82.1182 6.3791 81.2792 0.0166 0.0220 13.3827 0.7303 1.1156 66.6964 27.3273 38.4120 65.6170 2.3459 58.4301 20.4291 0.6336 11.1488 1.5799 51.7550 10.8244 0.5160 0.2657 0.9715 27.0944 5.1390 5.5297 0.1332 21.8724 163.0598 56.4944 3.4904 55.3187 128.8708 7.5796 15.7293 17.1036 1.6502 73.0697 4.3265 0.6461 1.0066 9.8278 1.1432 0.6780 28.8429 17 17 17 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.03 -0.04 -0.14 -0.03 -0.02 0.08 0.00 0.04 0.15 0.05 0.02 -0.10 0.04 0.05 0.05 0.00 -0.10 -0.10 -0.02 -0.04 -0.07 0.07 -0.08 -0.24 -0.06 -0.25 -0.06 -0.03 0.01 0.02 0.00 -0.02 -0.04 0.02 -0.01 -0.07 -0.01 -0.01 0.03 -0.09 -0.03 0.16 0.01 0.13 -0.03 0.01 0.02 0.06 0.03 0.01 -0.05 0.02 0.02 0.02 -0.11 0.05 0.25 -0.02 0.21 0.06 -0.08 0.17 0.20 -0.12 -0.12 0.20 0.05 0.15 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