Gaussian 09 GINC-KIMIK2063 CBGUSER 000264648 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.1554999999999 0 1 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31498.inp" -scrdir="/scratch/" chk=000264648.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 000264648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 3 4 5 6 10 13 20 21 7 8 9 12 11 14 10 15 11 16 17 18 19 22 23 24 1.454 1.453 1.7265 1.7076 1.3669 1.4511 1.0173 1.0178 1.4127 1.4042 1.3979 1.4881 1.3896 1.1005 1.4064 1.0878 1.4078 1.0837 1.1024 1.1109 1.098 1.0939 1.0985 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 3 3 4 4 5 10 1 1 20 1 1 7 6 6 9 6 6 11 7 7 10 2 2 9 8 8 10 7 7 7 17 17 18 2 2 2 22 22 23 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 13 20 21 21 7 8 8 9 12 12 11 14 14 10 15 15 9 11 11 10 16 16 17 18 19 18 19 19 22 23 24 23 24 24 119.8064 105.8392 108.7671 104.4708 111.6532 105.0446 118.3892 117.8007 117.3785 108.6561 122.184 117.9824 119.8317 119.5522 121.088 119.3593 121.5292 119.3299 119.1405 119.3248 121.4321 119.2431 112.8886 125.2683 121.8431 117.9188 120.3521 121.7289 111.365 112.104 113.2681 106.4077 106.884 106.3795 110.2657 101.6477 110.273 111.0191 112.1174 111.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 13 13 10 10 10 1 1 8 8 1 1 7 7 6 6 12 12 6 6 6 9 9 9 6 6 14 14 7 7 15 15 2 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 20 21 20 21 20 21 7 8 7 8 7 8 9 11 22 23 24 9 12 9 12 11 14 11 14 10 15 10 15 17 18 19 17 18 19 10 16 10 16 2 11 2 11 8 16 8 16 -14.965 117.9019 -142.326 -9.4592 100.0305 -127.1027 -177.1951 2.2923 -42.7892 136.6981 69.8613 -110.6513 179.608 -0.4353 -61.9941 -179.8015 62.3554 179.6401 -0.6186 0.1619 179.9032 -179.5875 0.1786 -0.0876 179.6785 -0.1442 179.955 -179.89 0.2093 -70.4808 48.6139 169.0089 109.261 -131.6444 -11.2494 -0.004 179.8423 -179.7706 0.0758 -179.9884 0.0533 -0.0854 179.9562 -179.9314 0.2245 0.0216 -179.8225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5031 LenP2D= 16896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00931 0.01016 0.01450 0.01612 0.01849 0.01978 0.02031 0.02061 0.02080 0.02103 0.02133 0.02169 0.02256 0.02382 0.07293 0.07462 0.09857 0.10063 0.10599 0.10616 0.10869 0.13163 0.15786 0.15921 0.15996 0.16000 0.16003 0.16005 0.16025 0.16056 0.16069 0.16764 0.17090 0.18159 0.22418 0.23274 0.23993 0.24842 0.24999 0.25435 0.25834 0.27042 0.29990 0.32515 0.33458 0.33580 0.33653 0.33867 0.33953 0.34379 0.34490 0.35089 0.35607 0.39010 0.41154 0.41914 0.44368 0.44734 0.45210 0.45256 0.46496 0.49115 0.52027 0.60070 0.94156 RFO step: Lambda=-1.96296470D-07. 1 2 3 0.00098596 0.00000127 0.00000000 0.00000130 0.00000026 0.00000026 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 A39 A40 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 3.08287 3.07554 3.50573 3.55481 2.63761 2.77383 1.95549 1.95645 2.68503 2.65113 2.66564 2.86171 2.66365 2.06948 2.68293 2.06798 2.67957 2.06521 2.08887 2.08671 2.08202 2.09125 2.07738 2.09152 2.10354 1.91631 1.86727 1.81163 1.95304 1.78579 2.05750 1.89564 1.85753 1.96116 2.11194 2.00677 2.16401 2.01897 2.15443 2.10976 2.08092 2.08508 2.11715 2.12520 2.09539 2.06259 2.00446 2.17243 2.10629 2.07097 2.08686 2.12535 1.92484 1.93717 1.93295 1.86280 1.90088 1.90352 1.93963 1.83245 1.94077 1.91625 1.91729 1.91581 -0.39604 1.71917 -2.66686 -0.55166 1.58237 -2.58560 -3.12803 -0.01786 -0.78857 2.32161 1.14077 -2.03224 3.12624 -0.01377 -1.06331 -3.13400 1.07843 3.11138 -0.03721 0.00414 3.13873 -3.11194 0.02037 -0.00282 3.12949 -0.00322 3.13913 -3.13800 0.00435 -1.00652 1.05418 -3.11199 2.12771 -2.09477 0.02225 0.00043 3.14023 -3.13170 0.00809 -3.13894 0.00114 0.00191 -3.14120 3.14028 0.00053 0.00036 -3.13939 0.00014 0.00017 -0.00018 -0.00012 -0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00019 -0.00113 0.00043 0.00006 0.00007 0.00017 0.00017 0.00000 0.00000 0.00004 -0.00013 0.00005 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00004 0.00003 0.00002 0.00000 0.00002 -0.00009 0.00036 -0.00007 -0.00006 -0.00004 -0.00008 0.00007 0.00054 0.00049 -0.00026 -0.00006 -0.00004 0.00009 -0.00006 -0.00001 0.00007 -0.00007 -0.00004 0.00011 0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00005 -0.00009 0.00020 0.00001 0.00002 -0.00023 0.00000 -0.00002 0.00002 0.00010 0.00002 -0.00005 -0.00004 -0.00004 -0.00170 -0.00142 -0.00177 -0.00149 -0.00167 -0.00139 0.00007 -0.00010 -0.00014 -0.00031 -0.00027 -0.00044 -0.00010 0.00008 0.00006 0.00005 0.00004 0.00006 -0.00006 0.00025 0.00012 0.00013 0.00001 -0.00004 -0.00017 -0.00025 -0.00017 -0.00013 -0.00005 0.00147 0.00132 0.00132 0.00134 0.00119 0.00119 -0.00017 -0.00004 -0.00004 0.00009 0.00023 0.00005 0.00015 -0.00002 -0.00003 -0.00016 0.00016 0.00004 0.00006 0.00007 -0.00037 -0.00034 -0.00008 -0.00003 -0.00007 -0.00010 0.00005 0.00005 -0.00004 0.00004 -0.00006 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00009 0.00013 0.00000 0.00007 0.00001 -0.00012 -0.00019 0.00023 0.00018 0.00018 0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00007 -0.00002 -0.00004 0.00001 -0.00004 0.00003 0.00007 -0.00010 0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00008 -0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00138 -0.00093 -0.00139 -0.00095 -0.00139 -0.00094 -0.00020 -0.00036 -0.00032 -0.00048 -0.00030 -0.00045 0.00000 -0.00017 -0.00001 -0.00003 -0.00006 -0.00037 0.00036 -0.00020 0.00053 0.00003 0.00034 -0.00013 0.00018 0.00033 0.00025 -0.00038 -0.00047 0.00028 0.00023 0.00017 0.00104 0.00100 0.00094 0.00032 0.00010 0.00001 -0.00021 -0.00030 -0.00014 -0.00022 -0.00006 -0.00002 0.00021 -0.00020 0.00002 0.00027 0.00026 -0.00151 0.00009 -0.00002 0.00004 0.00009 0.00008 0.00006 0.00005 0.00000 -0.00008 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00000 0.00005 0.00002 0.00002 0.00000 0.00002 -0.00018 0.00050 -0.00007 0.00000 -0.00003 -0.00020 -0.00012 0.00077 0.00068 -0.00007 -0.00003 -0.00001 0.00003 -0.00006 0.00000 0.00006 -0.00001 -0.00006 0.00006 0.00004 -0.00002 -0.00002 0.00009 -0.00009 0.00000 0.00000 0.00007 -0.00007 0.00018 -0.00005 0.00005 -0.00023 0.00008 -0.00006 0.00000 0.00009 -0.00001 -0.00002 -0.00005 -0.00001 -0.00307 -0.00235 -0.00317 -0.00244 -0.00306 -0.00233 -0.00013 -0.00046 -0.00046 -0.00078 -0.00057 -0.00089 -0.00010 -0.00009 0.00005 0.00002 -0.00002 -0.00031 0.00030 0.00005 0.00066 0.00017 0.00035 -0.00017 0.00001 0.00008 0.00008 -0.00051 -0.00052 0.00175 0.00155 0.00148 0.00238 0.00219 0.00212 0.00016 0.00006 -0.00002 -0.00012 -0.00007 -0.00008 -0.00007 -0.00008 -0.00005 0.00005 -0.00004 0.00006 3.08314 3.07580 3.50422 3.55490 2.63759 2.77387 1.95558 1.95653 2.68508 2.65118 2.66564 2.86163 2.66364 2.06948 2.68296 2.06799 2.67957 2.06525 2.08886 2.08676 2.08204 2.09127 2.07739 2.09155 2.10336 1.91681 1.86720 1.81163 1.95301 1.78559 2.05738 1.89641 1.85821 1.96108 2.11191 2.00677 2.16404 2.01891 2.15443 2.10982 2.08091 2.08502 2.11721 2.12524 2.09537 2.06258 2.00456 2.17234 2.10629 2.07097 2.08693 2.12528 1.92502 1.93712 1.93300 1.86258 1.90097 1.90346 1.93964 1.83254 1.94076 1.91622 1.91725 1.91580 -0.39911 1.71682 -2.67003 -0.55410 1.57932 -2.58794 -3.12817 -0.01832 -0.78903 2.32082 1.14020 -2.03314 3.12614 -0.01386 -1.06326 -3.13398 1.07841 3.11108 -0.03691 0.00419 3.13938 -3.11177 0.02072 -0.00299 3.12950 -0.00314 3.13921 -3.13852 0.00383 -1.00478 1.05573 -3.11050 2.13010 -2.09258 0.02437 0.00059 3.14029 -3.13173 0.00797 -3.13901 0.00105 0.00184 -3.14128 3.14023 0.00058 0.00032 -3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000032 0.004850 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557077e-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 1 1 1 2 2 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 3 4 5 6 10 13 20 21 7 8 9 12 11 14 10 15 11 16 17 18 19 22 23 24 1.6314 1.6275 1.8552 1.8811 1.3958 1.4678 1.0348 1.0353 1.4209 1.4029 1.4106 1.5144 1.4095 1.0951 1.4197 1.0943 1.418 1.0929 1.1054 1.1042 1.1018 1.1066 1.0993 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 3 3 4 4 5 10 1 1 20 1 1 7 6 6 9 6 6 11 7 7 10 2 2 9 8 8 10 7 7 7 17 17 18 2 2 2 22 22 23 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 13 20 21 21 7 8 8 9 12 12 11 14 14 10 15 15 9 11 11 10 16 16 17 18 19 18 19 19 22 23 24 23 24 24 120.5237 109.7964 106.9868 103.7985 111.901 102.3185 117.8858 108.6119 106.4287 112.3661 121.0052 114.9796 123.9886 115.6787 123.4396 120.8805 119.2278 119.4661 121.3039 121.7649 120.0571 118.178 114.8472 124.4711 120.6817 118.658 119.5682 121.7738 110.285 110.9914 110.7497 106.7308 108.9125 109.0634 111.1326 104.9914 111.1981 109.7929 109.8528 109.7676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 6 6 3 3 4 4 5 5 13 13 10 10 10 1 1 8 8 1 1 7 7 6 6 12 12 6 6 6 9 9 9 6 6 14 14 7 7 15 15 2 2 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 20 21 20 21 20 21 7 8 7 8 7 8 9 11 22 23 24 9 12 9 12 11 14 11 14 10 15 10 15 17 18 19 17 18 19 10 16 10 16 2 11 2 11 8 16 8 -22.6913 98.5011 -152.7999 -31.6075 90.6634 -148.1442 -179.2232 -1.0233 -45.1817 133.0183 65.3612 -116.4389 179.1202 -0.789 -60.923 -179.5649 61.7894 178.2691 -2.1321 0.2371 179.8359 -178.301 1.1672 -0.1618 179.3064 -0.1844 179.859 -179.7943 0.2491 -57.6696 60.4 -178.3038 121.9091 -120.0213 1.2749 0.0247 179.9218 -179.4333 0.4637 -179.848 0.065 0.1094 -179.9776 179.9249 0.0302 0.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852251 0.000000 1.454027 6.460677 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 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AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046137 0.000000 1.631385 6.672448 0.000000 1.627505 6.826391 2.829700 0.000000 1.855152 6.736791 2.855346 2.744195 0.000000 1.881127 4.166301 2.827222 2.910557 2.910203 0.000000 2.882895 3.692772 4.154893 3.397048 3.461311 1.420855 0.000000 2.781323 3.743999 2.964367 4.000996 3.897154 1.402920 2.493128 0.000000 4.161739 2.372590 5.215475 4.738083 4.735504 2.396995 1.410595 2.818447 0.000000 4.652880 1.395762 5.307100 5.492279 5.413560 2.774663 2.472654 2.431973 1.419743 0.000000 4.115865 2.489805 4.359709 5.201316 5.078579 2.426134 2.885944 1.409542 2.465925 1.417966 0.000000 3.243583 4.913143 4.807725 3.186034 3.384536 2.585245 1.514353 3.889624 2.544758 3.859985 4.400255 0.000000 6.914492 1.467845 7.244062 7.830317 7.703605 5.089150 4.922668 4.295727 3.723155 2.453402 2.887750 6.258600 0.000000 2.837514 4.665603 2.390785 4.174830 4.046529 2.163093 3.468232 1.095120 3.912889 3.438036 2.188641 4.748265 4.984477 0.000000 5.054579 2.541000 6.230381 5.435796 5.459642 3.404431 2.175697 3.912206 1.094330 2.163458 3.441824 2.758565 4.006742 5.006912 0.000000 4.947685 2.792225 4.889759 6.098568 5.941414 3.415711 3.978744 2.168279 3.465501 2.199306 1.092860 5.493078 2.595525 2.517878 4.352531 0.000000 3.129070 5.598861 4.700465 3.222137 2.669148 2.889855 2.162362 4.225093 3.277220 4.502031 4.895442 1.105380 6.902067 4.963048 3.538690 5.967236 0.000000 3.142216 5.593629 4.720539 2.550634 3.595882 2.917669 2.170410 4.249777 3.273360 4.504664 4.909804 1.104241 6.895914 4.989898 3.522451 5.981702 1.773126 0.000000 4.339973 4.846066 5.885484 4.212088 4.370227 3.483234 2.165493 4.658462 2.634974 4.053351 4.894947 1.101760 6.281123 5.613061 2.385714 5.969375 1.795889 1.796649 0.000000 2.395365 6.972121 2.834877 3.583347 1.034799 3.327505 4.068033 4.002109 5.203648 5.673831 5.171950 4.233329 7.800090 3.970027 5.993039 5.906162 3.516252 4.554642 5.183179 0.000000 2.366402 7.640659 3.329489 2.691241 1.035308 3.736690 4.183760 4.800580 5.528489 6.314995 6.019897 3.796142 8.656430 4.901953 6.175873 6.899013 3.012681 3.787507 4.751971 1.719887 0.000000 6.882162 2.133188 7.069475 7.732237 7.909035 5.143470 5.152915 4.221058 4.088019 2.774576 2.874400 6.539840 1.106640 4.780051 4.499767 2.394815 7.255516 7.027122 6.662951 8.026801 8.833647 0.000000 7.914484 2.048862 8.317287 8.762743 8.642725 6.060182 5.729840 5.358794 4.420708 3.324713 3.958196 6.957550 1.099303 6.078907 4.460392 3.689497 7.631191 7.619434 6.828803 8.764949 9.585269 1.804718 0.000000 6.909095 2.134111 7.093544 8.014243 7.556071 5.156127 5.169176 4.228393 4.101793 2.781725 2.876934 6.557291 1.106786 4.788259 4.514019 2.387693 7.050509 7.271158 6.673375 7.507773 8.554889 1.811501 1.804558 0.000000 1.4831859 0.3836492 0.3313381 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4994 LenP2D= 16622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.46D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -988.351924717206 -988.366527126175 -0.014602408969 -988.723161154094 -0.356634027919 -988.800751044871 -0.077589890777 -988.861691166728 -0.060940121856 -988.865662019432 -0.003970852705 -988.866336478367 -0.000674458934 -988.866476377225 -0.000139898858 -988.866483348957 -0.000006971732 -988.866484198378 -0.000000849421 -988.866425149779 0.000059048599 -988.866425396716 -0.000000246937 -988.866425306299 0.000000090417 -988.866425475106 -0.000000168807 -988.866425479777 -0.000000004671 -988.866425480129 -0.000000000352 -988.866425480185 -0.000000000056 -988.866425480191 -0.000000000006 -988.866425480180 0.000000000011 -988.866425480 19 9.868077650846e+02 -4.227028241628e+03 1.300961465599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74044755e+00 6.80693786e-03 -1.14033681e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.038678805 -0.029731889 -0.094645956 -0.010879852 -0.006355369 -0.000779763 0.026505312 0.173019885 0.026833724 0.078609747 -0.118086287 0.106878780 0.014999247 -0.010851343 -0.042484703 -0.070394129 -0.003593989 -0.002775387 0.001321221 -0.010779551 0.000115769 0.012634635 0.016346964 0.000712670 0.008644952 0.007180443 0.001410717 0.000997208 -0.005460532 -0.001124581 -0.005292891 -0.003311578 0.000108657 0.014491701 -0.018946347 0.004766731 -0.006928663 -0.011534868 -0.001076360 0.000397860 -0.003764662 -0.000208201 -0.001191861 -0.002726947 -0.000121881 -0.003222252 0.005072469 0.000466185 0.002002626 0.001472858 -0.002873391 -0.003165654 0.001507666 -0.003801652 -0.005702017 -0.000535403 -0.001112952 -0.008386012 0.011731364 -0.000841906 0.000928169 -0.011087277 0.008863089 -0.001570522 0.006356295 0.005459746 -0.004648285 0.006667688 0.000539522 -0.001471738 0.007410411 -0.004308858 0.173019885 0.034116907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.937981287159 -988.937993750890 -0.000012463731 -988.937988602722 0.000005148168 -988.937994651189 -0.000006048467 -988.937994884749 -0.000000233560 -988.937994888853 -0.000000004104 -988.937994896361 -0.000000007507 -988.937994897026 -0.000000000665 -988.937994897056 -0.000000000030 -988.937994897076 -0.000000000020 -988.937994897 10 9.851337635647e+02 -4.150059037239e+03 1.263830024964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.307198 -18.813082 -18.764887 -18.764198 -14.032440 -9.989167 -9.966324 -9.956218 -9.949774 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0.768874 0.797052 0.806282 0.818282 0.837589 0.851083 0.886949 0.907452 0.934014 0.941987 0.969606 0.976494 1.018961 1.023943 1.032244 1.057100 1.075788 1.079276 1.118318 1.124089 1.171714 1.202553 1.242750 1.290484 1.304909 1.409731 1.427855 1.560405 1.769574 5.042989 5.066328 5.122699 7.368121 22.259957 22.496614 22.517354 22.558800 22.631948 22.643590 22.692794 22.769946 31.377520 41.426516 41.453143 41.538454 191.608684 121.098368 29.116334 29.118684 29.119094 22.047822 15.956957 15.958229 15.952592 15.955998 15.954191 15.954504 15.953558 15.955192 18.407955 17.470639 17.476101 17.477314 2.542826 2.556279 2.843963 2.066808 1.568298 1.678416 1.708405 1.881393 1.530941 2.280501 1.519945 1.821016 1.343358 1.600301 1.582677 1.493347 2.175684 1.181265 1.314987 1.516848 2.012709 1.586547 1.061242 1.596042 1.120350 1.233770 1.521428 1.541795 2.028868 1.926060 2.135651 1.437449 2.024483 2.239655 2.071397 1.848641 3.195319 2.167746 1.437216 2.649882 2.836035 2.741489 1.940112 1.274819 1.225145 1.910638 1.383318 1.234626 1.353512 1.199011 1.429897 1.192589 1.360025 1.504061 1.438040 0.937412 1.518416 1.265041 1.109884 1.593149 1.504688 1.442062 1.399446 1.542400 1.910617 1.406651 1.645056 1.482374 1.888293 1.989766 1.734546 1.980828 2.045340 1.984655 1.650720 1.977639 2.187722 2.306816 1.682552 1.950449 2.270189 2.083940 1.705522 2.168475 2.476134 2.242284 2.469406 2.749113 2.929046 2.518271 2.200428 2.404205 2.408696 2.561695 2.574165 2.532637 2.700937 2.718475 2.585935 2.595089 2.574031 2.679732 2.867028 3.017003 2.861063 2.780810 2.901435 3.018354 2.942797 2.965479 3.058095 2.556096 2.824360 2.911057 3.027534 2.912316 2.910091 2.831077 3.014542 2.704545 2.760512 2.804234 4.749633 3.141575 4.680068 5.370023 13.829532 13.870464 13.870087 29.743483 57.409176 57.390692 57.409795 57.407985 57.397604 57.394877 57.394985 57.385376 80.077661 105.856307 105.852297 105.841589 495.384067 9.851337635647D+02 PT1579.900S 2018-02-26T16:14:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C H H H H H H H H H H H 1.118119 -0.249068 -0.573005 -0.567306 -0.806554 -0.328568 0.584761 -0.211194 -0.551893 0.367456 -0.372787 -0.859761 -0.538671 0.284347 0.275716 0.259343 0.255309 0.291892 0.230504 0.339889 0.344540 0.229637 0.249241 0.228053 0.00000 -9.98917 -9.96632 -9.95622 -9.94977 -9.93670 -9.92891 -9.92237 -9.89480 -7.89781 -5.91738 -5.91645 -5.91491 -0.98982 -0.97837 -0.88053 -0.81941 -0.80819 -0.72498 -0.71900 -0.67007 -0.63697 -0.61986 -0.56769 -0.54030 -0.49470 -0.48260 -0.46967 -0.45905 -0.44354 -0.43002 -0.41268 -0.40061 -0.39598 -0.38392 -0.38285 -0.37826 -0.34755 -0.34301 -0.33615 -0.30029 -0.29910 -0.27424 -0.25092 -0.24355 -0.24219 -0.23950 -0.23406 -0.21653 -0.08445 -0.07205 -0.05784 -0.01854 0.00179 0.01288 0.02733 0.05439 0.07881 0.08489 0.09393 0.11133 0.11726 0.12764 0.13671 0.15462 0.15615 0.15985 0.17260 0.17707 0.18493 0.20990 0.21680 0.24150 0.25091 0.25284 0.26271 0.27766 0.28141 0.29789 0.31219 0.33272 0.34149 0.34979 0.35421 0.36302 0.36953 0.38286 0.39374 0.40289 0.42020 0.42162 0.43563 0.44289 0.45470 0.47889 0.49189 0.51046 0.53023 0.54813 0.56774 0.59172 0.59769 0.60473 0.62970 0.63444 0.69626 0.70141 0.72643 0.74597 0.76595 0.76887 0.79705 0.80628 0.81828 0.83759 0.85108 0.88695 0.90745 0.93401 0.94199 0.96961 0.97649 1.01896 1.02394 1.03224 1.05710 1.07579 1.07928 1.11832 1.12409 1.17171 1.20255 1.24275 1.29048 1.30491 1.40973 1.42786 1.56040 1.76957 5.04299 5.06633 5.12270 7.36812 22.25996 22.49661 22.51735 22.55880 22.63195 22.64359 22.69279 22.76995 31.37752 41.42652 41.45314 41.53845 191.60868 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30720 -18.81308 -18.76489 -18.76420 -14.03244 -9.98917 -9.96632 -9.95622 -9.94977 -9.93670 -9.92891 -9.92237 -9.89480 -7.89781 -5.91738 -5.91645 -5.91491 -0.98982 -0.97837 -0.88053 -0.81941 -0.80819 -0.72498 -0.71900 -0.67007 -0.63697 -0.61986 -0.56769 -0.54030 -0.49470 -0.48260 -0.46967 -0.45905 -0.44354 -0.43002 -0.41268 -0.40061 -0.39598 -0.38392 -0.38285 -0.37826 -0.34755 -0.34301 -0.33615 -0.30029 -0.29910 -0.27424 -0.25092 -0.24355 -0.24219 -0.23950 -0.23406 -0.21653 -0.08445 -0.07205 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152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22736 0.97797 1.00501 1.14332 0.59709 1.79830 1.79665 1.79548 0.20921 0.20787 0.20999 0.71376 0.70830 0.67292 0.50977 0.29220 0.46073 1.13233 0.85935 0.94628 0.90081 0.97968 1.14785 1.30173 0.17772 0.33901 0.47482 1.13286 0.85889 0.97962 1.00912 1.23761 0.81803 1.20774 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0.26301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C H H H H H H H H H H H 0.933031 -0.259585 -0.543190 -0.537021 -0.710009 -0.253216 0.542327 -0.235282 -0.533421 0.357333 -0.361745 -0.813418 -0.536494 0.297389 0.267128 0.255723 0.272069 0.276460 0.222039 0.321362 0.334426 0.227760 0.250720 0.225614 0.00000 -1.71829305e+00 8.58656425e-02 -1.17709606e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3675 0.2182 -2.9919 5.2985 -76.5479 -84.3557 -87.4214 -11.3224 -13.6585 -1.7690 6.2271 -1.5808 -4.6464 -11.3224 -13.6585 -1.7690 -121.3666 -41.1696 -1.7110 -46.0475 11.4653 -45.1061 -13.9388 1.0838 -2.1868 -6.9781 -2755.2514 -808.4065 -253.5388 -160.0627 -180.0805 -61.7907 -26.3031 -10.3112 -40.1074 -709.9416 -562.9510 -181.1194 -18.7048 -4.0813 14.2939 0 -988.9379949 5.417E-9 6.435E-5 4.6297162,-1.1752578,-3.4544584,-8.4179614,-10.1547305,-1.3151776 C01 [X(C8H11N1O3S1)] -1.7182931 0.0858656 -1.1770961 @ -0.000138730 -0.000114836 -0.000317128 0.000025314 0.000001119 -0.000009252 0.000022049 0.000133862 0.000030835 0.000062125 -0.000101619 0.000130706 -0.000104540 0.000019234 0.000228850 0.000175512 0.000032174 0.000002879 -0.000027255 -0.000042174 -0.000043747 -0.000051212 0.000004764 0.000035823 0.000026831 0.000011532 0.000012722 -0.000039294 -0.000010677 -0.000001198 0.000027020 0.000007677 -0.000006958 -0.000029533 0.000007987 -0.000004973 -0.000005061 0.000000158 -0.000001429 0.000009423 -0.000002045 -0.000005076 -0.000003137 -0.000000646 -0.000004762 -0.000009360 0.000008995 0.000004528 0.000012239 -0.000002474 0.000006256 0.000005138 -0.000004007 0.000003267 -0.000007057 -0.000004520 0.000000619 0.000007314 0.000019129 -0.000039015 0.000041762 -0.000008066 -0.000015830 0.000000378 0.000012717 0.000001413 -0.000003916 0.000017150 -0.000002992 0.000003990 0.000014569 -0.000005536 190.1554999999999 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264648 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.1554999999999 0 1 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14568.inp" -scrdir="/scratch/" chk=000264648-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 000264648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000331 0.000072 0.016305 0.006249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.1572748952 160 368 160 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046137 0.000000 1.631386 6.672449 0.000000 1.627505 6.826391 2.829700 0.000000 1.855152 6.736791 2.855346 2.744194 0.000000 1.881126 4.166301 2.827223 2.910557 2.910203 0.000000 2.882895 3.692771 4.154894 3.397048 3.461312 1.420856 0.000000 2.781323 3.743999 2.964368 4.000995 3.897154 1.402919 2.493127 0.000000 4.161739 2.372589 5.215476 4.738083 4.735504 2.396996 1.410595 2.818447 0.000000 4.652880 1.395763 5.307101 5.492279 5.413560 2.774663 2.472653 2.431973 1.419743 0.000000 4.115865 2.489805 4.359709 5.201316 5.078579 2.426134 2.885944 1.409542 2.465926 1.417966 0.000000 3.243582 4.913143 4.807725 3.186033 3.384535 2.585245 1.514353 3.889623 2.544758 3.859984 4.400255 0.000000 6.914492 1.467845 7.244062 7.830317 7.703605 5.089151 4.922668 4.295727 3.723155 2.453402 2.887750 6.258600 0.000000 2.837513 4.665603 2.390784 4.174829 4.046528 2.163093 3.468232 1.095120 3.912889 3.438036 2.188642 4.748264 4.984477 0.000000 5.054579 2.541000 6.230382 5.435796 5.459643 3.404432 2.175697 3.912206 1.094330 2.163458 3.441824 2.758566 4.006742 5.006912 0.000000 4.947685 2.792225 4.889759 6.098567 5.941414 3.415711 3.978744 2.168279 3.465501 2.199306 1.092860 5.493078 2.595525 2.517879 4.352531 0.000000 3.129069 5.598860 4.700465 3.222136 2.669148 2.889855 2.162361 4.225091 3.277220 4.502030 4.895442 1.105380 6.902066 4.963047 3.538690 5.967235 0.000000 3.142215 5.593629 4.720540 2.550634 3.595882 2.917669 2.170409 4.249776 3.273360 4.504664 4.909804 1.104240 6.895914 4.989897 3.522451 5.981702 1.773126 0.000000 4.339972 4.846066 5.885484 4.212088 4.370227 3.483234 2.165493 4.658461 2.634975 4.053351 4.894948 1.101760 6.281124 5.613060 2.385714 5.969375 1.795888 1.796648 0.000000 2.395365 6.972120 2.834876 3.583347 1.034799 3.327504 4.068034 4.002108 5.203648 5.673831 5.171950 4.233329 7.800090 3.970026 5.993039 5.906162 3.516253 4.554642 5.183179 0.000000 2.366401 7.640658 3.329488 2.691240 1.035308 3.736689 4.183760 4.800579 5.528489 6.314994 6.019897 3.796141 8.656430 4.901952 6.175873 6.899013 3.012681 3.787507 4.751971 1.719887 0.000000 6.882162 2.133187 7.069475 7.732237 7.909034 5.143470 5.152914 4.221058 4.088019 2.774576 2.874399 6.539839 1.106640 4.780051 4.499766 2.394814 7.255515 7.027121 6.662951 8.026801 8.833647 0.000000 7.914485 2.048862 8.317288 8.762743 8.642726 6.060182 5.729840 5.358795 4.420708 3.324714 3.958196 6.957550 1.099304 6.078907 4.460392 3.689498 7.631191 7.619434 6.828803 8.764949 9.585269 1.804719 0.000000 6.909095 2.134111 7.093545 8.014243 7.556071 5.156127 5.169176 4.228394 4.101792 2.781726 2.876934 6.557291 1.106786 4.788259 4.514019 2.387693 7.050509 7.271157 6.673375 7.507773 8.554889 1.811500 1.804558 0.000000 C8H11NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,11,8,9,7,10,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:24SOO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s7;s2s9;s8s10;s7;s2;s8;s9;s11;s12;s12;s12;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4831862 0.3836492 0.3313381 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= 5460 NPrTT= 27333 LenC2= 4994 LenP2D= 16622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.46D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -988.377690604588 -988.002529379277 0.375161225311 -988.420544999410 -0.418015620133 -988.819548585743 -0.399003586333 -988.911577155416 -0.092028569673 -988.933931321921 -0.022354166505 -988.936780047061 -0.002848725140 -988.937624305904 -0.000844258843 -988.937850396376 -0.000226090472 -988.937896157101 -0.000045760725 -988.937898322038 -0.000002164937 -988.938003752088 -0.000105430050 -988.938003531542 0.000000220546 -988.938003926132 -0.000000394590 -988.938003996456 -0.000000070324 -988.938004040876 -0.000000044420 -988.938004041505 -0.000000000629 -988.938004041927 -0.000000000422 -988.938004042020 -0.000000000093 -988.938004042013 0.000000000007 -988.938004042 20 9.851337549585e+02 -4.150059054360e+03 1.263830020464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.68D+02 1.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 1.98D+02 3.64D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 5.68D-01 1.35D-01. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 3.48D-04 2.15D-03. 54 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 5.54D-08 3.15D-05. 9 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 8.27D-12 2.57D-07. 3 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 1.15D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.390 7.493 128.867 0.990 -1.010 81.138 324.360 12.173 305.646 -13.416 -8.472 163.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.200S 2018-02-26T16:21:38.000+01:00 -88.30720 -18.81308 -18.76489 -18.76420 -14.03244 -9.98917 -9.96632 -9.95622 -9.94977 -9.93670 -9.92891 -9.92237 -9.89480 -7.89781 -5.91738 -5.91645 -5.91491 -0.98982 -0.97837 -0.88053 -0.81941 -0.80819 -0.72498 -0.71900 -0.67007 -0.63697 -0.61986 -0.56769 -0.54030 -0.49470 -0.48260 -0.46967 -0.45905 -0.44355 -0.43002 -0.41268 -0.40061 -0.39598 -0.38392 -0.38285 -0.37826 -0.34754 -0.34301 -0.33615 -0.30029 -0.29910 -0.27424 -0.25092 -0.24355 -0.24219 -0.23950 -0.23406 -0.21653 -0.08445 -0.07205 -0.05784 -0.01854 0.00178 0.01288 0.02733 0.05439 0.07881 0.08489 0.09394 0.11133 0.11726 0.12764 0.13671 0.15463 0.15615 0.15985 0.17261 0.17707 0.18493 0.20991 0.21680 0.24148 0.25091 0.25284 0.26270 0.27766 0.28141 0.29788 0.31219 0.33271 0.34147 0.34978 0.35421 0.36304 0.36952 0.38286 0.39374 0.40291 0.42019 0.42162 0.43562 0.44289 0.45470 0.47890 0.49189 0.51046 0.53023 0.54812 0.56774 0.59171 0.59768 0.60471 0.62970 0.63444 0.69625 0.70142 0.72642 0.74598 0.76595 0.76887 0.79705 0.80628 0.81828 0.83757 0.85108 0.88694 0.90745 0.93402 0.94198 0.96960 0.97648 1.01896 1.02391 1.03224 1.05710 1.07577 1.07928 1.11832 1.12408 1.17172 1.20255 1.24275 1.29048 1.30489 1.40972 1.42784 1.56040 1.76956 5.04299 5.06633 5.12270 7.36812 22.25996 22.49662 22.51735 22.55880 22.63194 22.64359 22.69280 22.76995 31.37752 41.42651 41.45314 41.53846 191.60868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C H H H H H H H H H H H 0.932828 -0.259597 -0.543174 -0.536974 -0.709985 -0.253123 0.542295 -0.235281 -0.533424 0.357373 -0.361808 -0.813360 -0.536469 0.297413 0.267122 0.255753 0.272058 0.276444 0.222025 0.321373 0.334431 0.227759 0.250717 0.225604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N C C C C C C C C 0.932828 -0.259597 -0.543174 -0.536974 -0.054182 -0.253123 0.542295 0.062132 -0.266302 0.357373 -0.106056 -0.042832 0.167611 0.00000 -1.70320813e+00 3.58143028e-03 1.20180693e+00 1.85390184e+02 7.49313022e+00 1.28867279e+02 9.89818428e-01 -1.00984518e+00 8.11379544e+01 -7.1472 0.0002 0.0009 0.0025 3.4748 12.1624 54.0161 78.2337 101.1211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.9910 78.2274 101.1004 140.8535 144.9666 151.8908 199.0870 201.7243 219.7882 241.8098 244.3074 252.1673 283.2030 311.6038 364.0265 372.9003 404.6762 450.3494 489.1365 506.4979 535.7885 583.7535 586.9393 707.7379 718.9374 802.3835 817.2251 818.2993 887.5335 888.1909 912.3251 963.5542 982.0914 992.7299 1032.8315 1058.1582 1064.8202 1111.1033 1141.2427 1148.1105 1183.8118 1238.3174 1275.5359 1389.1039 1402.9538 1412.5521 1435.9701 1456.8884 1460.2281 1467.6496 1470.2440 1487.8652 1533.9667 1572.8029 1613.7012 2967.1035 2990.3322 3058.8436 3074.3439 3104.5033 3132.6319 3148.8002 3160.3854 3177.9246 3350.0485 3514.6202 4.3635 4.6276 3.4100 4.1756 1.1536 2.2147 4.9711 1.4722 1.8968 4.0107 1.9333 5.8929 3.2487 5.4221 4.1014 6.1973 9.1597 3.1124 5.7157 3.7885 5.4849 3.9361 4.2975 5.9890 3.0413 11.1511 1.4510 1.4125 4.6623 1.5181 4.7110 1.3144 2.6291 4.7485 1.9900 1.5076 1.4325 1.2594 1.4648 1.5107 1.5402 2.4698 1.7503 9.0579 1.5546 1.7874 1.3035 1.4801 1.4791 1.0501 1.0595 1.1648 1.0887 5.9215 7.0294 1.0327 1.0368 1.1044 1.0968 1.1006 1.0999 1.0896 1.0920 1.0944 1.0416 1.0992 0.0075 0.0167 0.0205 0.0488 0.0143 0.0301 0.1161 0.0353 0.0540 0.1382 0.0680 0.2208 0.1535 0.3102 0.3202 0.5077 0.8838 0.3719 0.8057 0.5726 0.9277 0.7903 0.8723 1.7675 0.9262 4.2299 0.5710 0.5573 2.1638 0.7056 2.3103 0.7190 1.4940 2.7572 1.2507 0.9946 0.9570 0.9161 1.1240 1.1733 1.2717 2.2314 1.6778 10.2978 1.8028 2.1012 1.5836 1.8510 1.8582 1.3327 1.3493 1.5192 1.5093 8.6305 10.7848 5.3565 5.4625 6.0883 6.1078 6.2499 6.3596 6.3650 6.4260 6.5119 6.8872 7.9996 3.5742 1.2367 5.3381 5.9715 1.6554 20.3991 7.3310 12.3690 0.1199 0.8750 6.6004 2.7628 5.2214 6.3926 1.0026 6.8979 78.0583 6.4002 138.0177 41.8810 16.5061 3.2662 22.3621 2.9459 0.7590 70.7796 71.5738 74.2416 11.1051 24.2612 99.2318 0.8076 22.2214 18.5615 46.4391 11.4359 36.6954 0.1292 11.6787 19.4816 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