Gaussian 09 GINC-KIMIK2070 CBGUSER 000288397 EM64L-G09RevD.01 14-Apr-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 206.15489999999988 0 1 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2982.inp" -scrdir="/scratch/" chk=000288397.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 000288397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 2 3 7 8 6 6 13 9 15 16 10 17 18 10 11 12 13 19 14 20 14 21 1.4427 1.4431 1.7822 1.7863 1.2196 1.2195 1.4817 1.4875 1.1116 1.1118 1.4853 1.1118 1.1116 1.4239 1.3897 1.3943 1.4075 1.0958 1.3997 1.0907 1.3997 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 4 4 5 1 1 1 9 9 15 1 1 1 10 10 17 7 7 10 8 8 9 9 9 13 10 10 14 6 6 11 12 12 13 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 5 13 13 9 15 16 15 16 16 10 17 18 17 18 18 10 11 11 9 12 12 13 19 19 14 20 20 11 14 14 13 21 21 119.6717 109.4396 109.067 109.4149 109.035 98.0407 125.0531 117.4366 117.5103 105.5864 112.1351 112.1076 111.7385 111.7293 103.7223 105.7866 111.992 112.0269 111.8277 111.8417 103.5372 115.5104 124.3491 120.1404 115.0758 124.4863 120.4379 118.584 121.5064 119.9096 119.6673 120.4488 119.8839 118.9149 119.3649 121.7203 119.4501 120.6366 119.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 4 4 5 5 1 1 15 15 16 16 1 1 17 17 18 18 7 7 11 11 7 7 10 10 8 8 9 9 9 9 19 19 10 10 20 20 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 14 11 14 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 13 19 13 19 14 20 14 20 6 14 6 14 13 21 13 21 12 21 12 21 113.53 -8.3791 -124.5882 -113.5484 124.5425 8.3335 -0.0307 -121.9397 121.8512 -113.8242 124.11 8.2792 113.8527 -8.213 -124.0438 0.0328 -122.033 122.1362 179.9369 -0.0631 -0.0522 179.9479 0.0201 -179.9823 122.1844 -57.818 -122.1054 57.8922 -0.026 179.9786 122.1451 -57.8503 -122.248 57.7566 0.0041 179.9997 -179.9937 0.002 179.9972 -0.0067 -0.0053 179.9908 179.9977 -0.0005 0.0024 -179.9958 -179.9956 0.0044 0.0083 -179.9917 -0.0034 179.9957 179.9948 -0.0061 179.9999 0.0008 0.0 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4768 LenP2D= 16318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00611 0.00674 0.01215 0.01430 0.01602 0.01681 0.02052 0.02092 0.02116 0.02131 0.02139 0.03414 0.05269 0.05931 0.06494 0.06802 0.07432 0.07790 0.07928 0.08050 0.09587 0.09723 0.10704 0.12548 0.15794 0.16000 0.16023 0.20676 0.21571 0.22517 0.23843 0.24285 0.24703 0.25000 0.25017 0.26585 0.27020 0.30373 0.32408 0.32412 0.32427 0.32429 0.32732 0.34013 0.34081 0.34278 0.34750 0.38532 0.41670 0.43684 0.45594 0.46122 0.47007 0.52007 0.86029 0.95577 0.99177 RFO step: Lambda=-2.54674975D-05. 1 2 3 0.00181663 0.00000296 0.00000000 0.00000295 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.08259 3.08265 3.70036 3.70019 2.43539 2.43650 2.80774 2.84834 2.08003 2.08005 2.84516 2.08047 2.08048 2.69309 2.66612 2.67688 2.66325 2.06596 2.65977 2.06836 2.66680 2.06485 2.12175 1.91302 1.90994 1.91317 1.90977 1.63365 2.16571 2.05915 2.05832 1.82939 1.82717 1.82719 2.00266 2.00260 1.95129 1.83129 1.82730 1.82748 2.00183 2.00178 1.95104 2.06604 2.12638 2.09077 2.06441 2.12638 2.09239 2.07719 2.12650 2.07950 2.10684 2.08820 2.08815 2.07184 2.07881 2.13254 2.06664 2.12908 2.08747 1.95605 -0.15800 -2.21314 -1.95694 2.21219 0.15705 -0.00052 -2.11457 2.11348 -1.95884 2.21029 0.15525 1.95979 -0.15427 -2.20931 0.00041 -2.11365 2.11450 3.13971 -0.00189 0.00199 -3.13961 0.00053 -3.14108 1.99457 -1.14704 -1.99351 1.14807 -0.00019 3.14129 1.99478 -1.14692 -1.99536 1.14612 -0.00024 3.14146 3.14137 -0.00011 -3.14144 0.00011 0.00013 -3.14150 -3.14148 0.00010 0.00000 3.14158 3.14154 -0.00004 -0.00001 -3.14159 0.00010 -3.14154 -3.14149 0.00005 3.14153 -0.00002 -0.00007 3.14156 0.00011 0.00009 -0.00035 -0.00037 0.00114 0.00128 0.00044 0.00035 0.00012 0.00012 0.00031 0.00011 0.00011 0.00167 -0.00055 -0.00003 -0.00074 0.00024 -0.00053 0.00010 0.00050 0.00017 0.00011 -0.00014 -0.00013 -0.00014 -0.00013 0.00054 0.00168 -0.00116 -0.00051 -0.00006 0.00010 0.00009 -0.00001 -0.00001 -0.00009 -0.00002 0.00011 0.00011 -0.00004 -0.00004 -0.00008 -0.00021 0.00004 0.00017 -0.00025 0.00014 0.00011 -0.00073 0.00042 0.00031 -0.00050 0.00044 0.00006 -0.00042 -0.00050 0.00091 0.00004 -0.00012 0.00008 0.00005 0.00004 0.00006 -0.00005 -0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00019 0.00018 -0.00019 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00010 0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00344 -0.00340 0.00011 0.00051 0.00200 0.00204 0.00295 0.00061 0.00020 0.00020 0.00059 0.00017 0.00017 0.00249 -0.00057 -0.00036 -0.00071 0.00010 0.00015 0.00009 -0.00033 0.00006 -0.00074 0.00017 0.00021 0.00015 0.00025 0.00021 0.00184 -0.00124 -0.00061 0.00037 0.00048 0.00048 -0.00027 -0.00024 -0.00057 0.00024 0.00059 0.00056 -0.00038 -0.00037 -0.00038 -0.00044 0.00002 0.00042 -0.00038 -0.00001 0.00039 -0.00210 0.00177 0.00033 -0.00073 0.00108 -0.00035 -0.00131 -0.00143 0.00274 -0.00072 0.00049 0.00023 0.00033 0.00024 0.00046 -0.00041 -0.00050 -0.00028 -0.00002 -0.00012 0.00011 -0.00027 -0.00023 -0.00031 0.00035 0.00039 0.00031 0.00005 0.00008 0.00001 0.00197 0.00197 -0.00220 -0.00220 -0.00001 0.00000 0.00067 0.00068 -0.00070 -0.00069 -0.00006 -0.00004 0.00062 0.00064 -0.00071 -0.00069 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00234 0.00230 -0.00153 -0.00190 -0.00066 -0.00058 -0.00130 0.00022 0.00017 0.00018 0.00013 0.00018 0.00018 0.00146 -0.00053 0.00017 -0.00083 0.00048 -0.00108 0.00014 0.00093 0.00034 0.00039 -0.00036 -0.00034 -0.00035 -0.00039 0.00126 0.00373 -0.00262 -0.00110 -0.00057 0.00072 0.00071 -0.00003 -0.00005 -0.00059 -0.00032 0.00085 0.00087 -0.00019 -0.00021 -0.00072 -0.00007 -0.00031 0.00038 -0.00030 -0.00002 0.00032 -0.00095 0.00017 0.00078 -0.00103 0.00088 0.00015 -0.00026 -0.00044 0.00069 0.00059 -0.00091 0.00032 0.00013 0.00010 0.00014 0.00004 0.00001 0.00005 0.00006 0.00003 0.00007 -0.00013 -0.00017 -0.00011 -0.00003 -0.00006 0.00000 -0.00008 -0.00012 -0.00006 -0.00059 -0.00059 0.00072 0.00072 -0.00003 -0.00004 0.00047 0.00045 -0.00051 -0.00052 0.00008 0.00009 0.00082 0.00082 -0.00067 -0.00066 -0.00004 -0.00005 -0.00003 -0.00003 0.00005 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00110 -0.00111 -0.00142 -0.00139 0.00135 0.00146 0.00165 0.00083 0.00038 0.00038 0.00072 0.00035 0.00035 0.00396 -0.00110 -0.00019 -0.00154 0.00057 -0.00093 0.00022 0.00059 0.00041 -0.00035 -0.00019 -0.00013 -0.00020 -0.00014 0.00148 0.00557 -0.00385 -0.00171 -0.00020 0.00120 0.00119 -0.00030 -0.00029 -0.00116 -0.00008 0.00145 0.00144 -0.00056 -0.00058 -0.00111 -0.00051 -0.00029 0.00080 -0.00069 -0.00003 0.00072 -0.00305 0.00194 0.00111 -0.00176 0.00196 -0.00020 -0.00157 -0.00186 0.00343 -0.00013 -0.00042 0.00055 0.00046 0.00033 0.00060 -0.00037 -0.00050 -0.00023 0.00004 -0.00009 0.00018 -0.00040 -0.00040 -0.00041 0.00032 0.00032 0.00031 -0.00003 -0.00003 -0.00005 0.00138 0.00137 -0.00148 -0.00148 -0.00004 -0.00004 0.00114 0.00113 -0.00121 -0.00121 0.00002 0.00005 0.00143 0.00146 -0.00138 -0.00135 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 3.08149 3.08155 3.69894 3.69880 2.43673 2.43796 2.80939 2.84917 2.08041 2.08043 2.84589 2.08082 2.08083 2.69705 2.66502 2.67669 2.66171 2.06653 2.65884 2.06858 2.66739 2.06526 2.12139 1.91283 1.90980 1.91297 1.90963 1.63513 2.17128 2.05530 2.05661 1.82919 1.82837 1.82838 2.00236 2.00231 1.95013 1.83120 1.82875 1.82892 2.00126 2.00120 1.94993 2.06553 2.12609 2.09156 2.06372 2.12635 2.09311 2.07414 2.12844 2.08061 2.10508 2.09016 2.08795 2.07027 2.07695 2.13597 2.06651 2.12866 2.08802 1.95651 -0.15767 -2.21254 -1.95731 2.21169 0.15682 -0.00048 -2.11466 2.11365 -1.95924 2.20989 0.15484 1.96011 -0.15395 -2.20900 0.00038 -2.11368 2.11445 3.14109 -0.00052 0.00052 -3.14109 0.00049 -3.14112 1.99571 -1.14591 -1.99472 1.14685 -0.00017 3.14134 1.99621 -1.14546 -1.99674 1.14477 -0.00022 3.14145 3.14139 -0.00012 -3.14144 0.00010 0.00013 -3.14151 -3.14149 0.00008 0.00002 3.14159 3.14153 -0.00004 0.00000 -3.14158 0.00007 -3.14155 -3.14150 0.00006 3.14155 -0.00001 -0.00006 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001677 0.000364 0.009258 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.192723e-05 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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 2 3 7 8 6 6 13 9 15 16 10 17 18 10 11 12 13 19 14 20 14 21 1.6312 1.6313 1.9581 1.9581 1.2888 1.2893 1.4858 1.5073 1.1007 1.1007 1.5056 1.1009 1.1009 1.4251 1.4108 1.4165 1.4093 1.0933 1.4075 1.0945 1.4112 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = 0.0013|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0017|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002 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 2 2 2 3 3 7 4 4 5 1 1 1 9 9 15 1 1 1 10 10 17 7 7 10 8 8 9 9 9 13 10 10 14 6 6 11 12 12 13 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 5 13 13 9 15 16 15 16 16 10 17 18 17 18 18 10 11 11 9 12 12 13 19 19 14 20 20 11 14 14 13 21 21 121.5673 109.6078 109.4314 109.6167 109.4219 93.6014 124.0862 117.9807 117.9328 104.8164 104.6893 104.6902 114.7439 114.7403 111.8006 104.9249 104.6967 104.7071 114.6963 114.6936 111.7861 118.3754 121.8325 119.7921 118.282 121.8329 119.8851 119.014 121.8397 119.1463 120.713 119.6449 119.6421 118.7074 119.1068 122.1858 118.4099 121.9871 119.603 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0017|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 4 4 5 5 1 1 15 15 16 16 1 1 17 17 18 18 7 7 11 11 7 7 10 10 8 8 9 9 9 9 19 19 10 10 20 20 6 6 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 14 11 14 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 13 19 13 19 14 20 14 20 6 14 6 14 13 21 13 21 12 21 12 112.0737 -9.0529 -126.8035 -112.1244 126.7491 8.9984 -0.0296 -121.1561 121.0933 -112.2332 126.6402 8.8952 112.2876 -8.839 -126.5839 0.0234 -121.1032 121.1518 179.8921 -0.1086 0.1142 -179.8864 0.0302 -179.9709 114.2806 -65.7205 -114.2194 65.7795 -0.011 179.9826 114.2924 -65.7139 -114.3256 65.668 -0.0136 179.9926 179.9874 -0.0064 -179.9914 0.0062 0.0076 -179.9948 -179.9938 0.0058 -0.0003 179.9994 179.997 -0.0023 -0.0006 -180.0 0.0055 -179.9972 -179.9942 0.0031 179.9964 -0.001 -0.0042 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442718 0.000000 1.443100 2.495047 0.000000 7.268557 8.086915 8.087696 0.000000 6.691711 7.470599 7.470620 2.164069 0.000000 6.361772 7.180572 7.180942 1.219631 1.219513 0.000000 1.782200 2.639913 2.639811 6.087974 5.146142 5.033331 0.000000 1.786315 2.637448 2.637225 6.414011 6.377593 5.741089 2.694024 0.000000 2.610298 3.542152 3.542278 4.716340 4.117693 3.756912 1.487537 2.454843 0.000000 2.615484 3.544198 3.544312 4.939237 4.945379 4.259776 2.462636 1.485320 1.423873 0.000000 3.970896 4.821776 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.75718 0.39466 0.90675 0.92525 0.77267 -0.09552 -0.13062 0.20592 1.17432 0.81397 0.75056 0.58472 0.91854 0.96335 0.75460 0.12789 0.20065 0.20115 1.17434 0.81404 0.75147 0.55122 0.91691 0.95133 0.76687 0.00868 0.15590 0.22458 1.17437 0.81395 0.76933 0.34958 0.79923 0.94399 0.84357 -0.05224 -0.23594 0.22312 1.17436 0.81403 0.75504 0.56636 0.95459 0.92773 0.74113 0.13987 0.09806 0.20856 0.49437 0.20188 0.49430 0.20192 0.49404 0.20267 0.49412 0.20261 0.50512 0.19970 0.51484 0.22859 0.50487 0.20302 -1.0125 2.5842 0.0230 2.7756 -133.6745 -76.0102 -94.0032 1.8985 0.1460 0.0520 -32.4451 25.2191 7.2261 1.8985 0.1460 0.0520 -128.2895 19.0712 10.1454 -5.0117 42.0905 4.9717 -58.1700 2.3729 2.7497 0.3037 -4716.9301 -587.9803 -220.6869 89.1130 10.9967 -6.5586 -2.0083 11.2690 -2.2078 -729.0117 -746.4542 -143.0224 -1.4626 0.9717 27.8697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631239 0.000000 1.631269 2.847461 0.000000 7.512824 8.426004 8.427883 0.000000 6.890866 7.760995 7.763082 2.277230 0.000000 6.539517 7.455892 7.457059 1.288750 1.289342 0.000000 1.958146 2.939234 2.939417 6.173196 5.156376 5.041587 0.000000 1.958056 2.936002 2.935855 6.508675 6.487718 5.793396 2.854821 0.000000 2.759662 3.811223 3.811862 4.809397 4.178856 3.783795 1.507278 2.516162 0.000000 2.760318 3.810503 3.810898 5.025962 5.020693 4.288276 2.518845 1.505595 1.425124 0.000000 4.139188 5.098497 5.099482 3.646274 2.768419 2.491068 2.550611 3.816597 1.410849 2.453459 0.000000 4.145275 5.102298 5.102844 4.185016 4.800908 3.780505 3.825139 2.554059 2.459536 1.416545 2.831926 0.000000 5.141848 6.100321 6.101332 2.380171 2.380070 1.485791 3.829361 4.307706 2.430126 2.802492 1.409332 2.421276 0.000000 5.172386 6.128545 6.129355 2.778529 3.651636 2.497797 4.352268 3.844248 2.845605 2.454428 2.469116 1.407490 1.411211 0.000000 2.477697 2.831583 3.634319 6.533399 5.328890 5.361661 1.100705 3.560375 2.207325 3.255750 2.967539 4.496974 4.280071 4.924047 0.000000 2.477715 3.634521 2.831748 6.534156 5.330189 5.361941 1.100714 3.559842 2.207290 3.255344 2.967871 4.496590 4.280188 4.923858 1.822914 0.000000 2.477875 3.631039 2.826733 6.977134 7.086211 6.340988 3.560162 1.100939 3.253041 2.205442 4.488450 2.969430 4.878081 4.288357 4.409986 4.014891 0.000000 2.478030 2.827239 3.630690 6.976278 7.085511 6.340789 3.560688 1.100943 3.253220 2.205413 4.488461 2.969097 4.877912 4.288060 4.016215 4.410014 1.823142 0.000000 4.660262 5.536128 5.537219 3.958067 2.412480 2.678223 2.804739 4.708020 2.193877 3.457764 1.093257 3.924641 2.163853 3.445848 2.985758 2.986462 5.387937 5.388004 0.000000 4.631759 5.503544 5.503925 4.846232 5.772509 4.663198 4.694569 2.771501 3.449742 2.176777 3.926440 1.094526 3.416563 2.168606 5.375791 5.375296 2.950131 2.949622 5.019157 0.000000 6.207597 7.131810 7.132631 2.437120 3.975830 2.696290 5.444782 4.742738 3.937892 3.455776 3.448283 2.191877 2.169999 1.092672 5.996705 5.996487 5.089324 5.088951 4.328556 2.527760 0.000000 1.6949162 0.2897084 0.2651200 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4712 LenP2D= 16025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1060.94760226513 -1061.01401884748 -0.066416582348 -1058.18280175699 2.831217090494 -1061.26759779777 -3.084796040783 -1061.50460373786 -0.237005940087 -1061.51258482270 -0.007981084846 -1061.53647094494 -0.023886122240 -1061.54616175857 -0.009690813628 -1061.54718277481 -0.001021016236 -1061.54727319635 -0.000090421546 -1061.54728075326 -0.000007556908 -1061.54728896574 -0.000008212479 -1061.54729357396 -0.000004608216 -1061.54729620407 -0.000002630118 -1061.54735000936 -0.000053805285 -1061.54735002755 -0.000000018193 -1061.54735006757 -0.000000040015 -1061.54735021929 -0.000000151728 -1061.54735032244 -0.000000103142 -1061.54735032539 -0.000000002953 -1061.54735032568 -0.000000000294 -1061.54735032573 -0.000000000043 -1061.54735032573 -0.000000000007 -1061.54735033 23 1.059731100057e+03 -4.502804484549e+03 1.378531610957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98356826e-01 1.01669570e+00 9.06079839e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.109684491 0.023607455 -0.000104496 0.097900450 -0.021564966 0.172944022 0.096889082 -0.018629314 -0.173162802 -0.066877804 0.068639583 0.000816499 -0.013351365 -0.095508820 -0.000857641 0.064920976 0.022113003 0.000043317 -0.047267648 -0.052315824 -0.000428720 -0.020813978 0.065845901 0.000468324 -0.002316612 0.011317552 0.000110322 -0.003316358 -0.008973407 -0.000060319 -0.011586905 -0.008054535 -0.000044163 -0.003440990 0.006510705 0.000058816 0.012219946 -0.002140045 -0.000050921 -0.010352313 0.011130909 0.000119420 0.006492463 0.008888733 0.000764311 0.006492145 0.008935103 -0.000556757 0.002112773 -0.010696343 -0.000990497 0.002156745 -0.010675456 0.000912488 -0.001215493 0.001622462 0.000019569 0.000411326 0.002586174 0.000023932 0.000628051 -0.002638870 -0.000024701 0.173162802 0.044820975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.63975277836 -1061.63986031572 -0.000107537362 -1061.63982425449 0.000036061225 -1061.63992133883 -0.000097084341 -1061.63992840160 -0.000007062768 -1061.63993035091 -0.000001949311 -1061.63993076168 -0.000000410767 -1061.63993081900 -0.000000057318 -1061.63993082006 -0.000000001064 -1061.63993082109 -0.000000001029 -1061.63993082125 -0.000000000155 -1061.63993082126 -0.000000000015 -1061.63993082127 -0.000000000007 -1061.63993082 13 1.057712122461e+03 -4.419963497058e+03 1.338807234408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.302777 -18.822087 -18.821791 -18.776021 -18.776015 -14.233177 -10.004595 -9.986915 -9.985221 -9.980019 -9.979169 -9.969862 -9.967390 -9.966816 -7.895360 -5.915211 -5.913471 -5.912203 -1.132940 -0.979935 -0.977186 -0.888847 -0.859045 -0.803843 -0.762499 -0.732215 -0.703136 -0.656641 -0.606206 -0.596678 -0.561048 -0.520436 -0.494201 -0.491447 -0.480681 -0.471787 -0.458248 -0.445817 -0.442454 -0.441424 -0.423578 -0.418579 -0.399063 -0.392437 -0.369902 -0.365571 -0.291611 -0.284941 -0.280780 -0.278483 -0.261001 -0.258599 -0.251311 -0.248664 -0.247615 -0.160879 -0.099093 -0.095599 -0.078023 -0.060353 -0.040578 -0.004296 0.033805 0.038140 0.058119 0.074732 0.089259 0.101464 0.107216 0.123028 0.130642 0.137529 0.156632 0.166597 0.172374 0.176715 0.193211 0.202689 0.212172 0.234061 0.248308 0.261867 0.263081 0.277204 0.285991 0.306837 0.322287 0.330935 0.333995 0.344101 0.344860 0.356031 0.363386 0.365390 0.370315 0.393705 0.402626 0.422647 0.466684 0.469145 0.493848 0.496367 0.519309 0.528885 0.547279 0.549407 0.571903 0.592009 0.603187 0.619733 0.650746 0.654841 0.663436 0.677449 0.695761 0.712250 0.721908 0.731940 0.744837 0.769641 0.780950 0.804881 0.848818 0.869979 0.878631 0.895126 0.906165 0.945992 0.964453 0.997827 1.033475 1.036102 1.104427 1.105241 1.164059 1.184172 1.231452 1.289555 1.317526 1.350623 1.387252 1.470061 1.526021 1.728655 5.054562 5.081883 5.099761 7.312869 22.225273 22.479228 22.527718 22.547635 22.581440 22.621932 22.656504 22.729896 31.320183 41.393932 41.414651 41.427377 41.534833 191.542928 121.098003 29.116652 29.116716 29.119463 29.119501 22.046689 15.954476 15.954619 15.954303 15.953460 15.953489 15.953389 15.954239 15.954659 18.405006 17.467578 17.472504 17.475883 2.500276 2.582458 2.819758 2.853736 1.555737 1.745224 1.596184 1.897705 1.708834 2.185857 1.607716 2.097767 1.916950 1.827626 1.852196 1.688041 1.740118 1.150011 2.191854 1.493597 0.994057 1.583063 1.844633 1.851484 2.365434 1.523769 1.259314 1.448496 2.094227 1.474425 1.435952 2.387979 2.359737 2.433880 2.285599 2.091908 2.339831 2.421471 1.419772 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2018-04-14T14:46:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N C C C C C C C C H H H H H H H 1.136472 -0.577618 -0.577777 -0.175919 -0.176439 0.035131 -0.760904 -0.762413 0.339785 0.275502 -0.489755 -0.315335 0.371045 -0.379746 0.303756 0.303773 0.303291 0.303276 0.295182 0.256575 0.292116 0.00000 -14.23318 -10.00460 -9.98692 -9.98522 -9.98002 -9.97917 -9.96986 -9.96739 -9.96682 -7.89536 -5.91521 -5.91347 -5.91220 -1.13294 -0.97994 -0.97719 -0.88885 -0.85904 -0.80384 -0.76250 -0.73221 -0.70314 -0.65664 -0.60621 -0.59668 -0.56105 -0.52044 -0.49420 -0.49145 -0.48068 -0.47179 -0.45825 -0.44582 -0.44245 -0.44142 -0.42358 -0.41858 -0.39906 -0.39244 -0.36990 -0.36557 -0.29161 -0.28494 -0.28078 -0.27848 -0.26100 -0.25860 -0.25131 -0.24866 -0.24762 -0.16088 -0.09909 -0.09560 -0.07802 -0.06035 -0.04058 -0.00430 0.03381 0.03814 0.05812 0.07473 0.08926 0.10146 0.10722 0.12303 0.13064 0.13753 0.15663 0.16660 0.17237 0.17672 0.19321 0.20269 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74105 1.22736 0.97767 1.00578 1.14126 0.59138 1.79713 1.79784 1.79641 0.20938 0.21008 0.20783 0.69851 0.70124 0.70622 0.45836 0.54474 0.23928 1.13289 0.85891 0.97981 1.02188 1.14793 1.22627 0.87976 0.45596 0.51068 0.32800 1.13289 0.85891 0.97981 1.02188 1.14909 1.22746 0.87740 0.45664 0.51138 0.32666 1.13277 0.85881 0.99269 0.93073 1.11977 1.12941 1.03474 0.31121 0.31824 0.36629 1.13277 0.85881 0.99250 0.93012 1.36365 0.88491 1.03602 0.44404 0.18628 0.36722 1.15966 0.83047 0.89511 0.64411 0.99872 0.94926 0.96214 0.16470 0.06041 0.31211 1.17430 0.81404 0.71719 0.84159 0.78992 0.88386 0.98203 0.07018 0.15298 0.28346 1.17430 0.81404 0.71685 0.84190 0.85636 0.82043 0.98006 0.07633 0.14637 0.28447 1.17436 0.81392 0.75337 0.41051 0.90878 0.90001 0.78721 -0.12338 -0.15746 0.20876 1.17439 0.81390 0.75758 0.41826 0.89809 0.91726 0.76831 -0.09172 -0.11338 0.19844 1.17435 0.81398 0.75232 0.58688 0.90821 0.96515 0.74977 0.11805 0.19622 0.20481 1.17438 0.81405 0.75252 0.55882 0.90759 0.94735 0.76124 -0.00370 0.15414 0.23060 1.17440 0.81398 0.76985 0.35451 0.79062 0.94139 0.84034 -0.08203 -0.22988 0.22103 1.17439 0.81404 0.75663 0.57004 0.95303 0.92238 0.73791 0.13664 0.09712 0.20785 0.50071 0.19427 0.50070 0.19426 0.50020 0.19502 0.50020 0.19505 0.50481 0.19531 0.51264 0.23093 0.50516 0.19849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N C C C C C C C C H H H H H H H 0.948477 -0.542093 -0.542115 -0.194665 -0.196318 0.023308 -0.709550 -0.711100 0.323922 0.258869 -0.469735 -0.296998 0.405787 -0.370030 0.305029 0.305034 0.304776 0.304748 0.299875 0.256422 0.296357 0.00000 -4.83053528e-01 1.10366455e+00 7.43434249e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2278 2.8052 0.0189 3.0622 -138.2843 -76.7028 -94.7519 1.8022 0.1705 0.0580 -35.0380 26.5436 8.4944 1.8022 0.1705 0.0580 -143.9639 21.1316 10.2533 -8.4782 47.0275 5.1185 -61.1343 3.1810 2.7678 0.2781 -5128.2631 -620.9178 -255.2511 107.5525 12.5503 3.2979 -2.0199 12.1419 -2.1964 -780.2899 -809.2900 -153.2205 -1.3742 1.2420 33.6006 0 -1061.6399308 4.393E-9 5.583E-4 -26.049881,19.7344977,6.3153833,1.3399093,0.1267842,0.0431127 C01 [X(C8H7N1O4S1)] -0.4830535 1.1036645 0.0074343 @ -0.000871768 0.000207735 -0.000012460 0.000033744 -0.000028288 0.000109196 0.000022128 -0.000022610 -0.000094395 -0.000020563 0.001649668 -0.000158290 0.000666288 -0.001396109 -0.000186864 -0.001007725 -0.000543787 0.000488791 0.000884989 0.000213033 0.000001418 0.000811734 -0.000710574 -0.000013070 -0.001352259 -0.001203251 0.000002400 -0.000255604 0.001494805 0.000014283 -0.000372632 -0.000210694 -0.000020130 -0.000178154 0.000198834 0.000009134 0.001944133 -0.000108138 -0.000130567 0.000214716 0.000317655 -0.000016297 -0.000075584 -0.000182924 0.000026484 -0.000074460 -0.000184352 -0.000030096 -0.000026112 0.000197734 -0.000023490 -0.000027847 0.000195971 0.000030428 -0.000114137 -0.000218930 -0.000001744 -0.000146997 0.000141452 0.000003086 -0.000053892 0.000192773 0.000002184 206.15489999999988 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000288397 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3468.inp" -scrdir="/scratch/" chk=000288397-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 000288397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001954 0.000558 0.007837 0.002646 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.723260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.8042303371 162 376 162 55 55 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 21 21 21 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 0 206.15489999999988 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631239 0.000000 1.631269 2.847461 0.000000 7.512823 8.426003 8.427883 0.000000 6.890866 7.760995 7.763082 2.277230 0.000000 6.539517 7.455892 7.457058 1.288750 1.289343 0.000000 1.958146 2.939234 2.939416 6.173196 5.156376 5.041586 0.000000 1.958056 2.936002 2.935856 6.508674 6.487718 5.793395 2.854820 0.000000 2.759661 3.811222 3.811862 4.809397 4.178856 3.783795 1.507277 2.516161 0.000000 2.760317 3.810503 3.810898 5.025962 5.020693 4.288276 2.518845 1.505594 1.425125 0.000000 4.139188 5.098497 5.099482 3.646273 2.768419 2.491067 2.550611 3.816596 1.410849 2.453459 0.000000 4.145275 5.102298 5.102845 4.185016 4.800908 3.780504 3.825139 2.554059 2.459536 1.416545 2.831925 0.000000 5.141848 6.100321 6.101332 2.380171 2.380071 1.485791 3.829360 4.307705 2.430126 2.802492 1.409331 2.421276 0.000000 5.172386 6.128545 6.129355 2.778529 3.651637 2.497797 4.352268 3.844248 2.845606 2.454429 2.469116 1.407490 1.411211 0.000000 2.477697 2.831583 3.634318 6.533398 5.328890 5.361660 1.100705 3.560375 2.207325 3.255749 2.967539 4.496974 4.280071 4.924047 0.000000 2.477715 3.634521 2.831748 6.534156 5.330189 5.361941 1.100714 3.559841 2.207290 3.255344 2.967872 4.496590 4.280188 4.923858 1.822915 0.000000 2.477874 3.631039 2.826734 6.977133 7.086211 6.340987 3.560162 1.100939 3.253040 2.205441 4.488450 2.969430 4.878081 4.288357 4.409985 4.014891 0.000000 2.478029 2.827239 3.630690 6.976278 7.085511 6.340789 3.560688 1.100944 3.253220 2.205413 4.488461 2.969098 4.877912 4.288061 4.016215 4.410014 1.823141 0.000000 4.660262 5.536129 5.537220 3.958067 2.412480 2.678223 2.804739 4.708020 2.193878 3.457765 1.093258 3.924641 2.163853 3.445849 2.985758 2.986463 5.387937 5.388005 0.000000 4.631759 5.503544 5.503926 4.846231 5.772509 4.663198 4.694569 2.771501 3.449742 2.176777 3.926439 1.094526 3.416563 2.168606 5.375791 5.375296 2.950131 2.949622 5.019158 0.000000 6.207597 7.131810 7.132631 2.437120 3.975830 2.696290 5.444782 4.742737 3.937893 3.455776 3.448283 2.191877 2.169999 1.092672 5.996705 5.996487 5.089324 5.088951 4.328556 2.527760 0.000000 C8H7NO4S 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 0 206.15489999999988 AuxInfo=1/0/N:12,14,11,8,7,10,9,13,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:21SO1O1O1O1NCCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8s9;s9;s10;s6s11;s12s13;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6949163 0.2897085 0.2651200 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= 5253 NPrTT= 26879 LenC2= 4712 LenP2D= 16025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 156 156 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1060.97668672332 -1060.98630465621 -0.009617932889 -1052.34457276604 8.641731890173 -1061.05774913174 -8.713176365702 -1061.48337831027 -0.425629178534 -1061.22853666362 0.254841646658 -1061.60461219715 -0.376075533539 -1061.58782278121 0.016789415946 -1061.61742296938 -0.029600188176 -1061.63972351622 -0.022300546836 -1061.63975394407 -0.000030427849 -1061.63978270512 -0.000028761048 -1061.63978598846 -0.000003283339 -1061.63991264773 -0.000126659271 -1061.63990233227 0.000010315453 -1061.63991366565 -0.000011333372 -1061.63991386077 -0.000000195119 -1061.63991407742 -0.000000216651 -1061.63991414825 -0.000000070831 -1061.63991415361 -0.000000005359 -1061.63991415407 -0.000000000466 -1061.63991415435 -0.000000000278 -1061.63991415439 -0.000000000038 -1061.63991415437 0.000000000020 -1061.63991415 24 1.057712227662e+03 -4.419963736341e+03 1.338807364187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 4.70D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 3.84D+02 4.97D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 9.58D-01 2.38D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 1.60D-03 8.25D-03. 59 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 7.39D-07 1.03D-04. 14 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 4.37D-11 8.15D-07. 4 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 7.54D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.263 -0.419 129.146 -0.017 0.005 77.726 369.568 -14.222 338.022 -0.075 -0.004 193.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.200S 2018-04-14T14:50:11.000+02:00 -88.30277 -18.82209 -18.82179 -18.77602 -18.77602 -14.23318 -10.00459 -9.98691 -9.98522 -9.98002 -9.97917 -9.96986 -9.96739 -9.96681 -7.89536 -5.91521 -5.91347 -5.91220 -1.13294 -0.97993 -0.97719 -0.88885 -0.85904 -0.80384 -0.76250 -0.73221 -0.70313 -0.65664 -0.60620 -0.59668 -0.56105 -0.52043 -0.49420 -0.49145 -0.48068 -0.47179 -0.45825 -0.44582 -0.44245 -0.44142 -0.42358 -0.41858 -0.39906 -0.39244 -0.36990 -0.36557 -0.29161 -0.28494 -0.28078 -0.27848 -0.26100 -0.25860 -0.25131 -0.24866 -0.24762 -0.16088 -0.09909 -0.09560 -0.07802 -0.06035 -0.04058 -0.00429 0.03381 0.03814 0.05812 0.07473 0.08926 0.10147 0.10722 0.12303 0.13065 0.13753 0.15663 0.16660 0.17237 0.17672 0.19321 0.20270 0.21217 0.23406 0.24834 0.26187 0.26308 0.27721 0.28599 0.30684 0.32229 0.33095 0.33400 0.34410 0.34489 0.35605 0.36342 0.36539 0.37033 0.39370 0.40263 0.42265 0.46669 0.46914 0.49385 0.49637 0.51931 0.52889 0.54728 0.54941 0.57190 0.59201 0.60319 0.61974 0.65074 0.65484 0.66343 0.67745 0.69576 0.71225 0.72191 0.73194 0.74484 0.76966 0.78095 0.80488 0.84882 0.86998 0.87863 0.89513 0.90617 0.94599 0.96445 0.99783 1.03347 1.03611 1.10442 1.10524 1.16406 1.18418 1.23145 1.28956 1.31753 1.35062 1.38725 1.47006 1.52602 1.72866 5.05456 5.08189 5.09976 7.31287 22.22528 22.47923 22.52772 22.54764 22.58144 22.62193 22.65651 22.72990 31.32018 41.39393 41.41465 41.42738 41.53483 191.54293 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 S O O O O N C C C C C C C C H H H H H H H 0.948473 -0.542094 -0.542114 -0.194662 -0.196323 0.023312 -0.709543 -0.711120 0.324014 0.258859 -0.469724 -0.297014 0.405745 -0.370014 0.305016 0.305020 0.304777 0.304748 0.299870 0.256422 0.296351 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 S O O O O N C C C C C C C C 0.948473 -0.542094 -0.542114 -0.194662 -0.196323 0.023312 -0.099507 -0.101595 0.324014 0.258859 -0.169854 -0.040592 0.405745 -0.073663 0.00000 -5.01488067e-01 1.09544110e+00 -2.60094006e-03 1.92263195e+02 -4.18989594e-01 1.29145783e+02 -1.66192323e-02 4.51480279e-03 7.77257152e+01 -38.4137 -22.7041 -10.9633 -0.0023 -0.0023 -0.0021 6.6259 46.8519 85.3065 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 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 -38.3923 46.5498 85.2853 146.1985 156.5726 209.8308 224.2260 231.2999 258.7958 282.5722 345.5269 380.1011 419.0092 435.3699 505.4659 511.9317 554.4092 573.3715 627.2930 673.7909 678.5802 709.8450 753.5544 769.5480 810.6628 819.7775 842.8162 872.2515 910.6894 920.3297 965.9991 987.8187 1076.8701 1107.0916 1111.1151 1120.6888 1154.1614 1180.5360 1191.7681 1216.6425 1252.2114 1272.5740 1371.1843 1383.7890 1404.1383 1415.5103 1426.2727 1474.6410 1584.5190 1612.2001 3044.7468 3047.2560 3133.0457 3135.5146 3154.8134 3176.2068 3189.5057 5.7612 11.4998 6.0499 11.1425 5.6121 3.1390 14.0977 3.6715 7.9176 3.4332 11.1829 7.0219 2.7488 11.9161 3.8882 7.7073 7.3055 5.5689 6.6405 4.3125 6.3814 3.3145 7.3976 5.1386 16.5751 1.8358 1.4442 1.5479 5.5138 1.5345 3.2716 1.3980 2.1003 1.2083 1.2110 1.7330 1.3558 1.2557 2.2694 7.5873 3.4667 1.3870 7.1376 4.8018 1.3211 1.2713 2.8904 2.7769 7.8446 7.4441 1.0556 1.0559 1.1099 1.1101 1.0908 1.0927 1.0956 0.0050 0.0147 0.0259 0.1403 0.0811 0.0814 0.4176 0.1157 0.3124 0.1615 0.7866 0.5977 0.2843 1.3308 0.5853 1.1901 1.3230 1.0787 1.5396 1.1535 1.7313 0.9840 2.4750 1.7930 6.4178 0.7269 0.6044 0.6939 2.6943 0.7658 1.7987 0.8037 1.4350 0.8725 0.8809 1.2824 1.0641 1.0311 1.8991 6.6170 3.2027 1.3234 7.9067 5.4175 1.5347 1.5008 3.4642 3.5578 11.6041 11.3999 5.7655 5.7770 6.4188 6.4304 6.3967 6.4946 6.5668 9.9300 0.0347 0.5490 7.9203 0.3409 0.9431 3.5760 1.6032 5.2816 8.3559 16.9575 20.8570 8.7901 17.4331 0.0517 10.2302 6.2504 2.3994 3.4373 4.4597 17.8158 16.1460 20.8140 9.6132 116.9389 14.4880 6.8906 3.3718 3.4923 0.0516 121.0517 1.0808 22.2146 0.9992 0.2169 5.6354 2.8990 3.9748 16.7098 248.3912 40.9990 1.3553 57.0271 34.7049 14.9358 2.9840 70.8744 34.5839 18.7043 5.1039 0.1733 1.6276 0.8799 0.8432 3.9768 3.8547 3.0695 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 -0.26 0.03 0.15 0.26 -0.03 0.15 0.00 0.00 0.14 0.00 0.00 0.03 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