Gaussian 09 GINC-KIMIK2034 CBGUSER 000276642 EM64L-G09RevD.01 21-Mar-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 299.1557999999999 0 1 AuxInfo=1/0/N:14,16,13,12,8,10,17,15,9,11,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClClSS1O1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3;s5s6s8;;s3s4s6;s7s10;s10;s10;s1s13;s14;s2s15s16;s8;s8;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32188.inp" -scrdir="/scratch/" chk=000276642.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 000276642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 6 6 7 8 8 8 10 10 10 12 13 13 14 14 15 16 16 15 17 8 11 11 9 7 9 11 12 9 18 19 12 13 14 20 15 21 16 22 17 17 23 1.7139 1.7124 1.8065 1.7704 1.6122 1.195 1.3726 1.4812 1.3937 1.301 1.5023 1.1129 1.1129 1.482 1.407 1.4066 1.1031 1.3951 1.092 1.3964 1.0959 1.4012 1.3974 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 6 3 3 3 9 9 18 5 5 6 12 12 13 3 3 4 7 7 10 10 10 15 10 10 16 1 1 13 14 14 17 2 2 15 3 6 6 6 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 17 17 17 11 9 11 11 12 9 18 19 18 19 19 6 8 8 13 14 14 4 6 6 10 20 20 15 21 21 16 22 22 13 17 17 17 23 23 15 16 16 95.0694 113.0664 129.8299 117.1036 125.4361 108.1106 110.8579 110.8582 110.6641 110.6646 105.7046 122.9354 126.9313 110.1333 117.8133 122.3247 119.862 120.7115 109.5831 129.7053 116.9564 128.3651 114.6785 119.3469 120.8674 119.7856 120.4646 119.784 119.7514 119.5587 119.8726 120.5687 119.484 120.3809 120.1351 119.9396 119.7867 120.2738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 9 11 7 7 11 11 7 7 9 9 6 6 3 3 18 18 19 19 13 13 14 14 12 12 14 14 12 12 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 23 23 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 7 7 9 9 9 9 11 11 11 11 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 4 6 12 12 5 8 5 8 3 4 3 4 10 20 5 6 5 6 5 6 7 20 7 20 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 2 16 2 16 2 15 2 15 0.0201 -121.442 121.4831 179.9677 -0.0127 -179.6747 0.4469 0.1451 -179.881 -179.9598 0.0141 179.8756 -0.1026 0.0013 -179.9769 179.9934 -0.0153 179.9506 -0.0219 -58.4675 121.56 58.368 -121.6046 179.4709 -0.5217 -0.5416 179.4659 179.9883 -0.0216 0.0004 179.9906 -179.9857 0.0237 0.0016 -179.989 179.9986 -0.0029 0.0083 -179.9931 -0.0013 -179.9988 179.9894 -0.0081 0.0027 -179.9982 -179.9958 0.0033 179.9979 -0.0012 -0.0046 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 6843 LenP2D= 21295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00546 0.00907 0.01144 0.01484 0.01699 0.02011 0.02062 0.02076 0.02096 0.02107 0.02116 0.02127 0.02131 0.02698 0.02850 0.03169 0.04464 0.05690 0.06687 0.10952 0.11669 0.15225 0.15827 0.16004 0.16008 0.16293 0.20243 0.22279 0.22974 0.23722 0.24033 0.24623 0.24933 0.25001 0.25015 0.25177 0.25672 0.26719 0.27091 0.29125 0.31021 0.31797 0.32303 0.32705 0.33331 0.34141 0.34356 0.34573 0.34603 0.35856 0.38798 0.41537 0.42502 0.43477 0.44960 0.45912 0.46304 0.47569 0.48119 0.55092 0.68263 1.02990 RFO step: Lambda=-2.98278762D-07. 1 2 3 0.00175007 0.00000234 0.00000000 0.00000156 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.41933 3.41240 3.55361 3.47164 3.18720 2.34672 2.65550 2.75192 2.66664 2.48754 2.87279 2.08101 2.08087 2.78255 2.68257 2.69083 2.07423 2.65981 2.06957 2.65372 2.06680 2.66770 2.67447 2.06700 1.61298 1.94708 2.27916 2.05614 2.15071 1.88273 1.92019 1.92000 1.91577 1.91551 1.90951 2.16288 2.16933 1.95096 2.06689 2.13257 2.08373 2.09557 1.92185 2.26568 2.05238 2.17291 2.05790 2.09811 2.10314 2.08194 2.09679 2.07470 2.11170 2.07023 2.11681 2.09614 2.09683 2.10842 2.07794 2.11686 2.07155 2.09478 0.00430 -2.08508 2.09326 -3.12423 0.00432 3.02623 -0.16012 -0.02793 3.11978 -3.13110 0.01661 -3.10745 0.01945 -0.01291 3.11399 -3.14009 0.00375 3.13594 -0.01180 -1.05507 2.08037 1.04414 -2.10359 -3.13618 0.00332 0.00829 -3.13539 -3.13778 0.00440 0.00102 -3.13999 3.13896 -0.00092 0.00027 -3.13961 3.13926 -0.00172 -0.00292 3.13929 -0.00086 -3.14149 3.13899 -0.00164 0.00135 -3.13983 -3.14087 0.00113 -3.14103 0.00016 -0.00039 3.14081 0.00009 0.00009 -0.00003 -0.00004 -0.00004 0.00003 -0.00015 -0.00003 0.00007 0.00006 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00021 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00008 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00003 -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 0.00018 0.00019 -0.00036 0.00000 0.00006 -0.00004 -0.00045 0.00009 -0.00002 0.00002 -0.00019 0.00003 0.00005 -0.00008 0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00000 0.00000 -0.00012 -0.00008 -0.00001 -0.00001 0.00024 -0.00016 -0.00013 -0.00001 0.00010 0.00012 0.00004 -0.00001 -0.00004 -0.00021 -0.00011 0.00010 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00008 0.00006 -0.00005 -0.00001 -0.00006 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00007 0.00003 0.00004 -0.00002 -0.00004 0.00006 -0.00041 -0.00054 -0.00038 0.00035 0.00019 -0.00105 -0.00164 -0.00033 -0.00095 0.00018 -0.00044 0.00073 0.00055 0.00011 -0.00007 0.00108 0.00003 -0.00008 0.00054 0.00012 0.00075 -0.00017 0.00046 -0.00103 -0.00005 -0.00094 0.00004 0.00005 0.00009 -0.00003 0.00000 -0.00007 0.00000 0.00002 0.00009 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00004 -0.00007 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00006 0.00003 0.00031 0.00031 -0.00002 -0.00010 -0.00003 0.00006 -0.00037 -0.00004 0.00020 0.00005 -0.00007 -0.00001 0.00006 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00007 0.00003 -0.00002 0.00004 -0.00007 0.00018 -0.00012 0.00059 -0.00004 0.00007 -0.00015 0.00013 -0.00005 0.00004 -0.00014 0.00003 0.00012 0.00004 -0.00006 0.00002 -0.00017 0.00001 0.00015 0.00000 -0.00006 0.00006 -0.00011 0.00002 0.00010 0.00008 -0.00013 0.00005 -0.00011 0.00004 0.00008 -0.00013 0.00006 0.00008 0.00005 -0.00011 0.00006 -0.00084 -0.00101 -0.00101 0.00034 0.00053 -0.00142 -0.00173 -0.00131 -0.00089 -0.00105 -0.00063 0.00029 0.00050 -0.00004 0.00017 -0.00046 -0.00030 0.00138 0.00096 0.00152 0.00110 0.00161 0.00119 0.00085 0.00070 0.00076 0.00061 -0.00007 0.00005 0.00002 0.00014 -0.00003 0.00003 -0.00012 -0.00006 -0.00001 0.00008 -0.00012 -0.00003 0.00013 0.00008 0.00006 0.00002 -0.00002 0.00001 -0.00011 -0.00008 0.00000 -0.00003 0.00005 0.00002 0.00049 0.00050 -0.00038 -0.00010 0.00002 0.00003 -0.00082 0.00004 0.00017 0.00008 -0.00025 0.00001 0.00011 -0.00008 0.00003 0.00004 -0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00019 -0.00004 -0.00003 0.00003 0.00018 0.00003 -0.00024 0.00059 0.00007 0.00020 -0.00011 0.00012 -0.00009 -0.00017 -0.00025 0.00013 0.00013 0.00007 -0.00010 0.00003 -0.00011 0.00003 0.00008 0.00006 -0.00011 0.00005 -0.00018 0.00003 0.00015 0.00010 -0.00015 0.00005 -0.00015 0.00002 0.00013 -0.00020 0.00009 0.00011 0.00003 -0.00015 0.00012 -0.00125 -0.00155 -0.00139 0.00069 0.00072 -0.00247 -0.00337 -0.00164 -0.00185 -0.00087 -0.00108 0.00101 0.00105 0.00007 0.00011 0.00062 -0.00027 0.00129 0.00150 0.00164 0.00184 0.00144 0.00165 -0.00018 0.00065 -0.00018 0.00065 -0.00001 0.00014 -0.00001 0.00014 -0.00010 0.00003 -0.00010 0.00002 -0.00001 0.00010 -0.00016 -0.00005 0.00012 0.00004 -0.00001 -0.00009 -0.00002 0.00004 -0.00014 -0.00008 0.00003 -0.00003 0.00011 0.00005 3.41982 3.41290 3.55323 3.47154 3.18722 2.34674 2.65467 2.75197 2.66682 2.48762 2.87254 2.08102 2.08097 2.78247 2.68260 2.69087 2.07422 2.65976 2.06954 2.65372 2.06680 2.66751 2.67443 2.06696 1.61301 1.94726 2.27919 2.05590 2.15130 1.88279 1.92038 1.91989 1.91589 1.91542 1.90934 2.16262 2.16946 1.95109 2.06696 2.13247 2.08375 2.09546 1.92188 2.26576 2.05244 2.17279 2.05795 2.09793 2.10317 2.08209 2.09689 2.07455 2.11174 2.07009 2.11683 2.09627 2.09663 2.10851 2.07805 2.11689 2.07139 2.09490 0.00305 -2.08663 2.09188 -3.12354 0.00504 3.02376 -0.16349 -0.02957 3.11794 -3.13197 0.01553 -3.10643 0.02050 -0.01284 3.11410 -3.13947 0.00348 3.13723 -0.01030 -1.05344 2.08222 1.04559 -2.10195 -3.13636 0.00397 0.00811 -3.13475 -3.13780 0.00454 0.00100 -3.13985 3.13886 -0.00089 0.00017 -3.13958 3.13925 -0.00161 -0.00308 3.13925 -0.00074 -3.14145 3.13898 -0.00173 0.00133 -3.13979 -3.14101 0.00105 -3.14101 0.00013 -0.00028 3.14086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000036 0.007934 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.522369e-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 1 2 3 3 4 5 6 6 6 7 8 8 8 10 10 10 12 13 13 14 14 15 16 16 15 17 8 11 11 9 7 9 11 12 9 18 19 12 13 14 20 15 21 16 22 17 17 23 1.8094 1.8058 1.8805 1.8371 1.6866 1.2418 1.4052 1.4563 1.4111 1.3164 1.5202 1.1012 1.1011 1.4725 1.4196 1.4239 1.0976 1.4075 1.0952 1.4043 1.0937 1.4117 1.4153 1.0938 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 7 9 6 3 3 3 9 9 18 5 5 6 12 12 13 3 3 4 7 7 10 10 10 15 10 10 16 1 1 13 14 14 17 2 2 15 3 6 6 6 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 17 17 17 11 9 11 11 12 9 18 19 18 19 19 6 8 8 13 14 14 4 6 6 10 20 20 15 21 21 16 22 22 13 17 17 17 23 23 15 16 16 92.4167 111.5594 130.5864 117.8084 123.2266 107.8723 110.0186 110.0078 109.7656 109.7508 109.407 123.9237 124.2933 111.782 118.424 122.1871 119.3887 120.0673 110.1138 129.8137 117.5926 124.4985 117.9088 120.2126 120.5011 119.2863 120.1371 118.8715 120.9914 118.6156 121.2844 120.1 120.1394 120.8034 119.0572 121.2869 118.6908 120.0223 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 11 8 8 9 11 7 7 11 11 7 7 9 9 6 6 3 3 18 18 19 19 13 13 14 14 12 12 14 14 12 12 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 23 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 7 7 9 9 9 9 11 11 11 11 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 18 19 4 6 12 12 5 8 5 8 3 4 3 4 10 20 5 6 5 6 5 6 7 20 7 20 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 2 16 2 16 2 15 2 0.2466 -119.4661 119.9352 -179.0051 0.2476 173.39 -9.174 -1.6001 178.7505 -179.3989 0.9517 -178.0435 1.1146 -0.7396 178.4185 -179.9137 0.2149 179.6761 -0.676 -60.4513 119.1966 59.8251 -120.527 -179.6898 0.1903 0.4751 -179.6448 -179.7816 0.2523 0.0582 -179.9079 179.8492 -0.0528 0.0156 -179.8863 179.8664 -0.0983 -0.1671 179.8682 -0.0492 -179.994 179.8506 -0.0942 0.0776 -179.8991 -179.9588 0.0645 -179.9679 0.0094 -0.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.1557999999999 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5.492380 7.930162 6.906363 9.127303 8.252970 9.272325 0.000000 10.743190 10.959591 2.483088 5.024100 2.788598 3.200708 4.357041 1.101147 2.157537 6.720193 3.433054 5.531492 7.977104 6.880213 9.161198 8.223247 9.272340 1.797514 0.000000 5.255352 6.675429 4.671677 2.453758 4.743351 2.721550 2.138760 5.123357 4.129784 2.210418 2.838767 1.097636 2.676453 3.502059 4.081495 4.660657 4.893580 5.776023 5.856922 0.000000 2.880301 4.976208 7.092542 4.589659 6.646747 5.008265 4.006298 7.464366 6.308645 2.189222 5.258807 2.699265 1.095172 3.452888 2.165311 3.920807 3.430183 8.084400 8.159619 2.424003 0.000000 5.729344 4.957451 6.457603 5.794755 3.634683 3.807712 2.516739 5.665386 4.147021 2.174322 5.069285 2.751534 3.439724 1.093702 3.920276 2.179422 3.441524 6.166060 6.106952 3.836508 4.350261 0.000000 4.982831 2.882648 8.951261 7.914689 6.048429 6.283154 4.921781 8.185874 6.666669 3.448458 7.459847 4.708936 3.919345 2.177525 3.432639 1.093807 2.168663 8.646095 8.590144 5.634341 5.014393 2.527578 0.000000 0.7401709 0.1167877 0.1010572 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= 195 196 196 197 197 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 6792 LenP2D= 21094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.02D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 195 195 195 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2284.20201766741 -2283.72817867575 0.473838991667 -2284.42483263398 -0.696653958234 -2284.45010747781 -0.025274843827 -2284.50838254725 -0.058275069439 -2284.51574952471 -0.007366977468 -2284.51684665653 -0.001097131820 -2284.51696676878 -0.000120112245 -2284.51699904604 -0.000032277264 -2284.51700127140 -0.000002225353 -2284.51709418153 -0.000092910136 -2284.51709416262 0.000000018912 -2284.51709412990 0.000000032718 -2284.51709445465 -0.000000324744 -2284.51709450167 -0.000000047022 -2284.51709450296 -0.000000001291 -2284.51709450323 -0.000000000271 -2284.51709450319 0.000000000043 -2284.51709450326 -0.000000000074 -2284.51709450 19 2.278428144205e+03 -8.468535987462e+03 2.372822159405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08388300e+00 3.56992594e-01 3.18190825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.032904705 -0.024096131 -0.026475930 0.044337971 0.008377689 0.015992796 -0.034040921 -0.012136163 -0.019452213 0.020706752 -0.035224957 -0.042463093 0.026043389 0.039132236 0.052817563 -0.007717967 0.006199656 0.006984141 -0.001304013 0.007597116 0.009492041 -0.017321173 0.017048360 0.019731655 -0.010479773 -0.036953743 -0.048253878 -0.015467738 -0.003722851 -0.006662780 -0.003405060 0.021783679 0.027258103 0.021569979 -0.006622253 -0.005903990 -0.002793156 -0.000967070 -0.001655950 -0.005730812 0.009196000 0.011028711 -0.022189137 0.010945192 0.011195875 -0.006764065 0.004903422 0.005388546 -0.024602956 -0.002769196 -0.006486168 0.005967565 0.000583478 -0.003424884 0.005520642 -0.004107607 0.000274019 -0.005662926 0.003249643 0.003662642 -0.000366242 -0.001213434 -0.001629299 -0.000584258 -0.001762969 -0.002260357 0.001379195 0.000559902 0.000842451 0.052817563 0.018600336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2284.53920633166 -2284.53927836325 -0.000072031588 -2284.53927697958 0.000001383666 -2284.53927901396 -0.000002034375 -2284.53927924348 -0.000000229516 -2284.53927929897 -0.000000055491 -2284.53927930042 -0.000000001448 -2284.53927930078 -0.000000000364 -2284.53927930081 -0.000000000029 -2284.53927930080 0.000000000006 -2284.53927930 10 2.277272500811e+03 -8.407540822562e+03 2.342959849934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724550 -100.722825 -88.141059 -88.084991 -18.797144 -14.129965 -14.070143 -10.057987 -10.038228 -9.996452 -9.995208 -9.976875 -9.974694 -9.952889 -9.948181 -9.944216 -9.936303 -9.203458 -9.201734 -7.742097 -7.686964 -7.029548 -7.027916 -7.015553 -7.014695 -7.013661 -7.013045 -5.764886 -5.760532 -5.751625 -5.710244 -5.704142 -5.697255 -1.019817 -0.968399 -0.860068 -0.847749 -0.795455 -0.790563 -0.764928 -0.747472 -0.710211 -0.692348 -0.654948 -0.634354 -0.601536 -0.586904 -0.566228 -0.514483 -0.484683 -0.475045 -0.473406 -0.445902 -0.442598 -0.431984 -0.420932 -0.412289 -0.409833 -0.409390 -0.389343 -0.372026 -0.360926 -0.358307 -0.354261 -0.346950 -0.343605 -0.313976 -0.305135 -0.295934 -0.276730 -0.272275 -0.265991 -0.255635 -0.248635 -0.238040 -0.228419 -0.214687 -0.124550 -0.113109 -0.071469 -0.057321 -0.055324 -0.051506 -0.019957 -0.016428 0.002604 0.040942 0.054293 0.073994 0.083612 0.103797 0.112573 0.116754 0.132121 0.142251 0.153340 0.162398 0.187225 0.188795 0.197751 0.206869 0.218434 0.223035 0.238399 0.240641 0.259861 0.266964 0.275879 0.286367 0.293299 0.300240 0.314438 0.319902 0.322728 0.328318 0.337614 0.340491 0.353932 0.358538 0.365441 0.371763 0.373728 0.378729 0.383464 0.399473 0.408076 0.422277 0.428833 0.459891 0.466997 0.482541 0.488090 0.493783 0.514843 0.526695 0.536153 0.544054 0.551892 0.561580 0.585716 0.588862 0.599079 0.606007 0.620967 0.629653 0.637410 0.640388 0.653617 0.669044 0.687940 0.704563 0.719432 0.731695 0.748738 0.754517 0.770069 0.794230 0.820987 0.834596 0.860481 0.889618 0.903908 0.908265 0.922514 0.940354 0.965926 1.006876 1.034500 1.045476 1.055767 1.066295 1.107798 1.153923 1.178224 1.218077 1.232909 1.282478 1.333200 1.413138 1.485828 1.625146 5.069852 5.077276 5.095333 5.148124 5.162607 5.177662 5.838831 5.840881 5.875172 5.879679 5.903492 5.940162 7.299934 7.446599 8.730409 8.889824 22.230861 22.337473 22.383949 22.469065 22.537215 22.553217 22.579227 22.641184 22.673137 22.749635 31.387056 31.499660 41.491520 191.531476 191.705505 217.626047 217.802756 137.016857 137.016858 121.095933 121.095977 29.116687 22.046137 22.045862 15.956959 15.958213 15.956097 15.955617 15.954284 15.953436 15.954212 15.953728 15.954625 15.954342 21.398257 21.398259 18.392583 18.391214 20.478766 20.478691 20.497662 20.498293 20.497841 20.498190 17.453844 17.459751 17.472859 17.450259 17.462518 17.469897 2.356232 2.326404 1.876444 1.973275 2.638047 2.123286 2.099419 1.924342 1.933980 2.138894 2.259186 1.979838 1.838393 1.506026 1.788461 1.571068 1.373991 1.355598 1.536798 1.803893 1.573300 1.592228 1.263676 2.337647 1.802363 1.620655 1.111747 2.017388 1.843190 1.748272 2.026737 1.585350 1.370922 1.966562 1.671777 2.282682 2.544737 1.934840 1.883379 2.340341 1.685829 1.925366 1.824817 1.994156 1.824295 1.924842 1.476786 2.597415 2.084447 2.272536 1.988405 2.478965 2.979843 2.517889 2.198804 1.761533 1.609744 1.301724 1.794243 1.647703 1.433696 1.396204 1.487417 1.731520 1.480304 1.505874 1.332035 1.403623 1.294703 1.602076 1.976672 1.355288 2.235150 1.295191 1.652046 1.601205 1.362593 1.707077 1.345207 2.063454 1.508893 2.002440 1.979262 2.065864 2.043478 1.828467 1.503367 1.500484 2.041610 2.179971 2.297335 2.278503 2.412199 1.588337 2.407839 2.959551 2.577821 1.564000 2.666024 2.866185 2.560549 2.411197 2.536336 2.292488 2.555453 2.559868 2.629201 2.706010 2.618231 2.623072 2.981855 2.124750 2.677291 2.661598 3.165511 2.447107 2.590873 3.201495 2.775015 2.685117 2.640020 2.698709 2.668970 2.758338 2.881926 3.059758 2.869789 2.875751 2.894097 2.817624 2.992516 2.913528 3.020263 2.990391 3.074132 2.647350 3.059744 3.045204 3.083559 3.460922 2.688104 2.887556 3.180370 3.445085 3.395710 3.020065 3.914670 5.091902 13.840412 13.888514 13.851425 13.874597 13.902555 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97487 1.00987 1.09348 0.92272 1.79290 1.79693 1.79744 0.22788 0.22793 0.22782 0.80019 0.84766 0.85497 0.75528 0.85112 0.85528 0.74384 1.22400 0.97486 1.00989 1.09410 0.92141 1.78352 1.80244 1.80129 0.22867 0.22741 0.22744 0.68027 0.91876 0.90493 0.58239 0.94636 0.92012 0.74113 1.22722 0.97925 1.00660 1.10077 0.85392 1.79253 1.80384 1.79723 0.21142 0.20989 0.21085 0.62750 0.77026 0.68733 0.42141 0.70871 0.53294 0.74107 1.22732 0.97801 1.00835 1.08126 0.86643 1.80676 1.79486 1.79377 0.20975 0.21248 0.21249 0.80376 0.63828 0.62855 0.78526 0.59736 0.48434 1.13258 0.85908 0.98613 0.84555 1.28712 1.02710 1.04764 0.38994 0.31254 0.26074 1.15932 0.83093 0.83831 0.69411 0.92164 1.08507 1.02856 0.14723 0.28929 0.14913 1.15990 0.83005 0.90057 0.78134 0.80377 1.01190 1.04913 -0.06427 0.25887 0.26119 1.17425 0.81416 0.71722 0.83554 0.89552 0.92931 0.86206 0.13950 0.25059 0.16900 1.17458 0.81410 0.79870 0.19834 0.89165 0.76407 0.81154 0.05458 0.10591 0.06284 1.17436 0.81395 0.75844 0.42637 0.90009 0.84518 0.86192 -0.14293 -0.01360 -0.07542 1.17461 0.81414 0.77954 0.64162 0.85674 0.80330 0.84769 0.18413 0.22559 0.15453 1.17441 0.81400 0.77370 0.54362 0.89392 0.82792 0.86297 0.00371 0.21206 0.20994 1.17437 0.81398 0.75210 0.55460 0.89814 0.84707 0.87145 0.03614 0.20710 0.20575 1.17438 0.81403 0.75544 0.56930 0.93902 0.82584 0.84508 0.11692 0.17498 0.14992 1.17444 0.81394 0.74142 0.67133 0.86422 0.83656 0.85030 -0.00251 0.08287 0.03285 1.17439 0.81407 0.75509 0.51950 0.90750 0.84013 0.86728 -0.05717 0.18282 0.18527 1.17447 0.81395 0.74636 0.66032 0.79028 0.87418 0.87658 -0.00524 0.10522 0.05778 0.50088 0.18791 0.50072 0.18808 0.50366 0.22575 0.50907 0.22814 0.50782 0.19462 0.50977 0.22657 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 Cl Cl S S O N N C C C C C C C C C C H H H H H H -0.004196 0.008296 0.317201 0.129894 -0.148429 -0.143603 0.007553 -0.787134 0.323681 0.451635 -0.481885 -0.316240 -0.360692 -0.364906 -0.065428 -0.188875 -0.093888 0.311212 0.311198 0.270594 0.262784 0.297560 0.263668 0.00000 -1.12562225e+00 2.60774087e-01 3.19793275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8610 0.6628 0.8128 3.0472 -121.8556 -127.2670 -132.4283 -2.6664 -4.0738 -2.1202 5.3281 -0.0834 -5.2447 -2.6664 -4.0738 -2.1202 -216.8698 51.2971 127.5676 -11.6795 61.4229 83.4885 15.1197 15.4020 37.6561 25.1432 -10094.3646 -759.9868 -1368.2588 35.2781 -614.9990 173.9508 -388.2146 -465.7638 -392.4444 -1854.9685 -2026.2203 -352.3245 -155.5844 -135.3896 80.5065 0 -2284.5392793 4.975E-9 6.116E-5 3.9612933,-0.0619931,-3.8993002,-1.9824,-3.0287796,-1.5762817 C01 [X(C10H6Cl2N2O1S2)] -1.1256223 0.2607741 0.3197933 @ 0.000052142 -0.000054685 -0.000045835 0.000078139 0.000015685 0.000039810 0.000038500 0.000004389 0.000002514 -0.000056552 0.000008959 0.000010089 0.000017725 -0.000005431 0.000032539 0.000198972 0.000053368 0.000141562 -0.000238180 -0.000022698 -0.000073034 0.000047457 -0.000032250 0.000033827 -0.000056161 -0.000032233 -0.000101414 -0.000007277 -0.000029326 0.000033748 -0.000030343 -0.000001913 -0.000047983 0.000102278 0.000076976 -0.000053081 0.000008651 -0.000055215 -0.000039372 0.000026968 -0.000012670 -0.000003155 -0.000051770 0.000112926 0.000111668 0.000020725 0.000033921 0.000052407 -0.000112058 -0.000070287 -0.000091373 -0.000010635 0.000015210 -0.000005738 -0.000004680 0.000020132 -0.000031038 -0.000003895 -0.000022980 0.000034269 -0.000004187 0.000008885 0.000011324 -0.000010364 -0.000003278 -0.000006266 -0.000005456 -0.000007484 -0.000005466 299.1557999999999 AuxInfo=1/0/N:14,16,13,12,8,10,17,15,9,11,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClClSS1O1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3;s5s6s8;;s3s4s6;s7s10;s10;s10;s1s13;s14;s2s15s16;s8;s8;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000276642 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6Cl2N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1557999999999 0 1 AuxInfo=1/0/N:14,16,13,12,8,10,17,15,9,11,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClClSS1O1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3;s5s6s8;;s3s4s6;s7s10;s10;s10;s1s13;s14;s2s15s16;s8;s8;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-395.inp" -scrdir="/scratch/" chk=000276642-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 000276642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000284 0.000067 0.122389 0.034784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.697996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.7691513769 214 480 214 77 77 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 23 23 23 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 0 299.1557999999999 AuxInfo=1/0/N:14,16,13,12,8,10,17,15,9,11,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClClSS1O1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3;s5s6s8;;s3s4s6;s7s10;s10;s10;s1s13;s14;s2s15s16;s8;s8;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289081 0.000000 9.915269 10.855658 0.000000 7.460467 9.104949 3.053579 0.000000 8.869186 8.582339 3.968801 5.174865 0.000000 7.644522 8.237390 2.673808 2.807787 2.383555 0.000000 6.434909 6.836877 4.066815 3.413000 2.680173 1.405227 0.000000 10.097938 10.457038 1.880488 4.332424 2.445514 2.464697 3.718189 0.000000 8.797181 8.967302 2.757169 4.089644 1.241829 1.456255 2.366281 1.520218 0.000000 4.105580 4.635307 6.255090 4.594084 4.774982 3.717070 2.386729 6.102928 4.728085 0.000000 8.080985 9.145303 1.837114 1.686592 3.615886 1.411128 2.558544 2.683761 2.455464 4.514392 0.000000 5.249910 6.107434 4.815747 3.220802 3.986773 2.394707 1.316352 4.851115 3.618575 1.472461 3.049693 0.000000 2.773915 4.117955 7.233249 5.072498 6.169298 4.877785 3.665833 7.326522 6.028957 1.419556 5.415257 2.484585 0.000000 4.635927 4.093343 6.907115 5.742521 4.553586 4.240293 2.840956 6.369532 4.875312 1.423928 5.330194 2.535637 2.454910 0.000000 1.809433 2.810932 8.585446 6.475682 7.144145 6.139427 4.836457 8.549402 7.176018 2.450936 6.782708 3.782602 1.407509 2.826699 0.000000 4.128251 2.778058 8.310122 7.008615 5.807523 5.644501 4.244100 7.744201 6.237900 2.451016 6.712076 3.813427 2.825688 1.404289 2.448490 0.000000 2.814213 1.805764 9.062173 7.324551 6.993967 6.461990 5.069619 8.734426 7.267627 2.829825 7.341589 4.301752 2.442725 2.443528 1.411687 1.415268 0.000000 10.684006 10.967956 2.483288 5.029498 2.792477 3.192088 4.362590 1.101223 2.157782 6.700796 3.429268 5.492380 7.930162 6.906363 9.127304 8.252971 9.272325 0.000000 10.743190 10.959592 2.483088 5.024101 2.788599 3.200708 4.357040 1.101147 2.157537 6.720193 3.433055 5.531492 7.977104 6.880213 9.161199 8.223247 9.272340 1.797515 0.000000 5.255352 6.675430 4.671676 2.453757 4.743351 2.721549 2.138761 5.123357 4.129784 2.210418 2.838766 1.097637 2.676454 3.502059 4.081495 4.660658 4.893580 5.776023 5.856922 0.000000 2.880302 4.976208 7.092541 4.589658 6.646746 5.008264 4.006298 7.464366 6.308645 2.189222 5.258806 2.699265 1.095172 3.452888 2.165311 3.920807 3.430183 8.084400 8.159619 2.424003 0.000000 5.729344 4.957451 6.457604 5.794755 3.634683 3.807712 2.516740 5.665386 4.147022 2.174322 5.069286 2.751534 3.439724 1.093701 3.920276 2.179421 3.441524 6.166061 6.106953 3.836509 4.350261 0.000000 4.982831 2.882649 8.951261 7.914689 6.048429 6.283153 4.921781 8.185874 6.666669 3.448458 7.459847 4.708935 3.919345 2.177525 3.432639 1.093808 2.168664 8.646096 8.590144 5.634342 5.014393 2.527577 0.000000 C10H6Cl2N2OS2 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 0 299.1557999999999 AuxInfo=1/0/N:14,16,13,12,8,10,17,15,9,11,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClClSS1O1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3;s5s6s8;;s3s4s6;s7s10;s10;s10;s1s13;s14;s2s15s16;s8;s8;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7401708 0.1167877 0.1010572 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= 8515 NPrTT= 41412 LenC2= 6792 LenP2D= 21094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.02D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 193 195 195 195 195 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2284.22560401297 -2283.34026214700 0.885341865969 -2283.98343138803 -0.643169241034 -2284.49848554259 -0.515054154562 -2284.48311095671 0.015374585884 -2284.50030500473 -0.017194048026 -2284.53841644782 -0.038111443089 -2284.53890591231 -0.000489464489 -2284.53906283453 -0.000156922217 -2284.53907279911 -0.000009964581 -2284.53907458655 -0.000001787440 -2284.53925229695 -0.000177710403 -2284.53925251422 -0.000000217269 -2284.53925227893 0.000000235290 -2284.53925266699 -0.000000388056 -2284.53925269805 -0.000000031063 -2284.53925269927 -0.000000001216 -2284.53925269942 -0.000000000148 -2284.53925269943 -0.000000000013 -2284.53925269945 -0.000000000020 -2284.53925270 20 2.277272519425e+03 -8.407540753167e+03 2.342959829666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 939524096 MDV= 674738686 LenX= 674738686 LenY= 674692449 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= 23005 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602858. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 9.61D+02 1.83D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 2.59D+02 4.16D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 2.40D+00 3.75D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 5.16D-03 1.21D-02. 69 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 4.42D-06 2.23D-04. 23 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 6.39D-10 3.36D-06. 2 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.91D-13 7.05D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.39D-09 XBig12= 2.84D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 371 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.424 -7.737 205.196 0.765 -0.431 67.489 622.338 -47.853 513.887 2.309 -4.358 102.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318S 2018-03-21T10:15:56.000+01:00 -100.72456 -100.72283 -88.14104 -88.08498 -18.79714 -14.12996 -14.07015 -10.05798 -10.03822 -9.99646 -9.99521 -9.97687 -9.97470 -9.95290 -9.94819 -9.94422 -9.93631 -9.20346 -9.20174 -7.74208 -7.68696 -7.02956 -7.02792 -7.01556 -7.01470 -7.01367 -7.01305 -5.76487 -5.76051 -5.75160 -5.71024 -5.70414 -5.69725 -1.01982 -0.96840 -0.86007 -0.84775 -0.79546 -0.79057 -0.76493 -0.74747 -0.71021 -0.69235 -0.65494 -0.63435 -0.60153 -0.58691 -0.56623 -0.51449 -0.48469 -0.47504 -0.47340 -0.44590 -0.44260 -0.43198 -0.42093 -0.41228 -0.40983 -0.40939 -0.38935 -0.37202 -0.36093 -0.35830 -0.35425 -0.34695 -0.34361 -0.31398 -0.30514 -0.29593 -0.27674 -0.27228 -0.26599 -0.25563 -0.24864 -0.23803 -0.22842 -0.21468 -0.12455 -0.11311 -0.07147 -0.05733 -0.05532 -0.05149 -0.01996 -0.01642 0.00260 0.04094 0.05430 0.07399 0.08362 0.10378 0.11256 0.11675 0.13211 0.14225 0.15334 0.16240 0.18722 0.18880 0.19774 0.20687 0.21845 0.22304 0.23840 0.24061 0.25987 0.26694 0.27586 0.28636 0.29328 0.30024 0.31442 0.31992 0.32276 0.32830 0.33760 0.34052 0.35395 0.35853 0.36545 0.37175 0.37370 0.37873 0.38347 0.39950 0.40807 0.42226 0.42882 0.45988 0.46699 0.48254 0.48809 0.49375 0.51485 0.52673 0.53618 0.54410 0.55191 0.56160 0.58571 0.58888 0.59907 0.60601 0.62096 0.62965 0.63745 0.64041 0.65360 0.66906 0.68796 0.70454 0.71944 0.73170 0.74874 0.75454 0.77007 0.79424 0.82101 0.83459 0.86048 0.88962 0.90391 0.90827 0.92256 0.94035 0.96593 1.00689 1.03450 1.04548 1.05577 1.06629 1.10780 1.15390 1.17822 1.21807 1.23288 1.28247 1.33321 1.41314 1.48581 1.62518 5.06986 5.07728 5.09533 5.14813 5.16261 5.17768 5.83885 5.84088 5.87517 5.87967 5.90349 5.94018 7.29995 7.44661 8.73040 8.88981 22.23085 22.33748 22.38396 22.46906 22.53721 22.55323 22.57922 22.64118 22.67313 22.74963 31.38706 31.49965 41.49153 191.53149 191.70552 217.62604 217.80275 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 Cl Cl S S O N N C C C C C C C C C C H H H H H H -0.004205 0.008268 0.317133 0.129840 -0.148433 -0.143696 0.007589 -0.787158 0.323669 0.451655 -0.481701 -0.316120 -0.360650 -0.364995 -0.065516 -0.188831 -0.093817 0.311217 0.311203 0.270532 0.262777 0.297579 0.263660 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 Cl Cl S S O N N C C C C C C C C C C -0.004205 0.008268 0.317133 0.129840 -0.148433 -0.143696 0.007589 -0.164738 0.323669 0.451655 -0.481701 -0.045588 -0.097873 -0.067416 -0.065516 0.074829 -0.093817 0.00000 1.10135064e+00 -4.67124560e-01 7.69546114e-02 3.48423536e+02 -7.73728584e+00 2.05196429e+02 7.64646419e-01 -4.31223074e-01 6.74888741e+01 -4.4345 -0.0013 0.0008 0.0031 1.3962 5.3850 12.9737 32.9461 48.4214 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 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 12.5537 32.9416 48.4151 59.5341 99.9339 114.7797 145.6961 157.8680 173.6955 196.8395 206.7110 262.9732 279.4227 322.9883 380.7984 387.7739 397.6052 431.5986 440.7560 461.2661 501.2117 512.6463 524.5077 564.3666 604.0427 619.4608 653.2334 709.3420 710.7643 739.5574 841.9809 847.8700 870.1654 882.6442 890.8318 956.8249 972.0683 991.0863 1002.4809 1042.6856 1118.5370 1125.4033 1142.9591 1158.1843 1196.5377 1226.1993 1241.8904 1269.5595 1343.5013 1382.3763 1387.5621 1421.7245 1464.3396 1546.0309 1572.9010 1595.8224 1677.1915 3048.8160 3093.4370 3120.3381 3151.4720 3161.0636 3179.0621 11.2303 11.7968 11.8309 11.1641 3.2246 5.1577 6.9983 16.3502 14.2718 18.3531 4.2788 18.8080 6.4483 9.8608 7.0784 11.0708 15.7250 11.2542 3.1471 6.9999 17.6828 6.1030 7.3193 4.3423 4.9580 7.1760 7.2126 5.4726 4.2840 5.5688 1.3360 8.6910 5.4378 1.4550 1.6366 7.2454 1.5361 1.3763 5.2635 9.0469 2.3114 1.1564 1.3168 9.2119 4.3706 1.7202 1.4493 1.7349 2.5850 3.5973 3.0620 1.0757 2.9868 8.3958 6.6773 6.7825 12.8394 1.0571 1.0916 1.1064 1.0926 1.0888 1.0977 0.0010 0.0075 0.0163 0.0233 0.0190 0.0400 0.0875 0.2401 0.2537 0.4190 0.1077 0.7663 0.2966 0.6061 0.6048 0.9808 1.4647 1.2352 0.3602 0.8775 2.6172 0.9450 1.1864 0.8149 1.0658 1.6224 1.8133 1.6224 1.2751 1.7946 0.5580 3.6811 2.4259 0.6679 0.7652 3.9082 0.8552 0.7965 3.1165 5.7951 1.7038 0.8629 1.0135 7.2804 3.6867 1.5239 1.3170 1.6475 2.7491 4.0503 3.4734 1.2811 3.7735 11.8236 9.7332 10.1767 21.2794 5.7894 6.1545 6.3468 6.3937 6.4101 6.5364 0.3729 0.5677 0.6864 3.9548 6.1003 1.6047 5.0847 1.4561 1.0713 0.3540 9.1960 0.2005 2.1514 8.0551 0.5345 2.7767 6.3779 55.1096 8.3827 21.3837 4.4669 5.6164 17.6440 7.2469 1.7417 4.3655 19.5446 5.3837 6.1000 9.5628 27.7282 28.2184 39.2876 13.2771 4.0491 13.7348 30.8215 6.3463 41.1037 19.7780 71.4596 0.3578 11.2126 407.0813 206.5459 181.5977 47.8540 79.4113 16.5675 6.2524 32.3131 15.3185 43.0147 56.2412 7.4046 22.5196 209.1734 3.0141 2.2959 0.0051 0.3409 0.3399 2.5136 17 17 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.02 -0.01 0.29 0.00 0.03 -0.18 -0.01 0.02 0.00 -0.04 -0.03 -0.29 0.03 0.00 0.26 0.00 -0.01 0.04 0.00 -0.03 -0.02 0.01 0.03 0.18 0.02 0.01 0.17 0.00 -0.02 0.01 -0.01 -0.01 -0.08 0.01 -0.03 0.08 0.01 -0.02 0.15 -0.01 0.00 -0.19 0.01 0.00 0.10 -0.01 0.02 -0.24 0.00 0.01 -0.10 0.00 0.13 0.23 0.04 -0.05 0.24 0.01 -0.04 0.22 0.02 -0.03 0.30 -0.01 0.00 -0.29 -0.01 0.03 -0.39 0.00 -0.01 0.07 0.00 -0.02 0.22 0.00 0.00 0.36 0.03 0.00 -0.15 -0.02 -0.01 -0.25 0.00 0.00 -0.11 0.00 0.01 -0.19 -0.02 0.00 0.24 -0.02 0.00 -0.07 0.00 0.02 -0.21 0.01 0.00 0.00 0.00 0.02 -0.25 0.00 0.01 -0.16 0.00 0.01 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.03 0.32 0.16 0.03 0.32 0.00 0.02 -0.29 0.00 0.01 -0.18 0.00 0.02 -0.23 0.00 0.00 -0.03 0.17 0.10 -0.06 -0.09 0.17 -0.01 -0.06 0.18 0.07 -0.22 -0.06 -0.04 0.27 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