Gaussian 09 GINC-KIMIK2019 CBGUSER 000057637 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.0255219999999 0 1 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,3,4,7,5,6,8,1,2/E:(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,8.2,11.1,14.1,15.4,16.4/rA:27P4P4OOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28558.inp" -scrdir="/scratch/" chk=000057637.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000057637 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 31 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 3 4 7 10 5 6 8 10 21 22 23 24 12 15 11 17 12 18 19 13 14 20 16 25 16 26 27 1.6158 1.6157 1.4996 1.8411 1.6152 1.6155 1.4998 1.8502 0.9808 0.9808 0.9807 0.9809 1.3454 1.3519 1.5473 1.0978 1.5069 1.0972 1.0969 1.3786 1.3905 1.0843 1.3906 1.0858 1.3856 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 12 1 1 1 2 2 11 10 10 10 12 12 18 9 9 11 12 12 14 13 13 16 9 9 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 10 7 10 10 6 8 10 8 10 10 21 22 23 24 15 2 11 17 11 17 17 12 18 19 18 19 19 11 13 13 14 20 20 16 25 25 16 26 26 15 27 27 103.3354 115.3752 103.4172 114.5726 103.3848 115.1547 103.6398 115.0059 103.4829 115.4384 103.1827 114.5144 118.9695 118.9718 118.9984 118.9753 115.8164 120.535 111.149 103.9461 108.0656 103.4115 108.9207 114.7467 109.0112 110.3406 108.8647 108.2929 105.1395 116.0556 125.1248 118.8196 117.3766 122.2099 120.4133 119.7384 120.1391 120.1225 124.0419 115.1669 120.7912 117.9019 121.0084 121.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4 7 10 3 7 10 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 15 15 12 12 1 1 1 2 2 2 17 17 17 10 10 18 18 19 19 9 9 11 11 12 12 20 20 13 13 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 22 22 22 2 11 17 2 11 17 2 11 17 23 23 23 24 24 24 1 11 17 1 11 17 1 11 17 11 13 16 26 12 18 19 12 18 19 12 18 19 9 13 9 13 9 13 14 20 14 20 16 25 16 25 15 27 15 27 14 27 14 27 -74.5798 51.2539 177.8949 74.6322 -51.7143 -177.8181 61.1182 -66.7776 176.2023 -46.3699 -174.2657 68.7143 -172.1013 60.0029 -57.0172 -74.8024 52.1326 177.7695 74.7007 -51.962 -177.6463 164.772 -65.9552 49.4116 57.0004 -173.7268 -58.3599 -69.2767 59.9961 175.363 -179.9912 0.0023 -0.006 179.9607 -74.2712 48.0987 163.0809 151.3668 -86.2633 28.7189 39.6687 162.0386 -82.9791 89.9978 -89.9961 -32.4513 147.5548 -146.2573 33.7488 -0.0015 -179.83 179.9918 0.1633 0.0043 -179.9546 179.8359 -0.1229 -0.0077 -179.9691 179.9512 -0.0103 0.0088 179.9702 -179.956 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 7146 LenP2D= 22528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.72D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00144 0.00353 0.00644 0.00878 0.01429 0.01969 0.02212 0.02246 0.02254 0.02292 0.02308 0.02337 0.02426 0.02550 0.04101 0.04335 0.04897 0.05113 0.06149 0.06943 0.07369 0.08635 0.09177 0.09926 0.11090 0.11813 0.12521 0.12981 0.14248 0.14424 0.15764 0.15878 0.15989 0.16019 0.16245 0.16962 0.17760 0.19031 0.20751 0.21265 0.21882 0.22041 0.22659 0.23375 0.25087 0.27144 0.28774 0.30845 0.31009 0.33941 0.34099 0.34303 0.35320 0.35439 0.35499 0.35554 0.42299 0.42809 0.44107 0.45037 0.47291 0.47541 0.49426 0.51026 0.51253 0.52379 0.53518 0.54434 0.58444 0.71779 0.75852 0.82793 0.95191 3.04806 RFO step: Lambda=-3.12948374D-06. 1 2 3 0.00119334 0.00000106 0.00000000 0.00001196 0.00001194 0.00001194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.15601 3.37082 2.99804 3.61212 3.26682 3.21441 3.00875 3.59641 2.18807 1.86506 1.87142 1.95043 2.59520 2.57191 2.94705 2.09123 2.86958 2.09041 2.08956 2.67271 2.66972 2.06658 2.67254 2.06845 2.66117 2.06667 2.06556 1.77481 2.07792 1.84278 1.96500 1.70358 2.04574 1.86422 2.02215 1.70803 1.98581 1.89278 1.96756 2.02168 2.00836 2.01217 1.95131 2.11697 2.03225 1.97554 1.83148 1.88403 1.80022 1.93087 1.99770 1.91131 1.87579 1.91342 1.88652 1.87481 2.05863 2.08897 2.13547 2.08735 2.08253 2.11330 2.08668 2.09657 2.09994 2.11945 2.03084 2.13290 2.06694 2.12105 2.09519 2.23301 -1.88062 0.46284 0.99752 -1.24611 2.87763 2.55957 0.36092 -1.74621 0.73665 -1.46199 2.71406 -1.36282 2.72172 0.61459 -1.08756 1.14503 -3.04324 -1.55495 2.47453 0.27003 1.27666 -2.76272 -0.71847 -0.65584 1.58796 -2.65097 -2.87090 -0.62710 1.41716 3.12970 0.00452 -0.00700 3.13145 -1.41267 0.74377 2.77517 2.59487 -1.53188 0.49953 0.63712 2.79356 -1.45822 1.19132 -1.96715 -0.96399 2.16073 -3.00251 0.12220 -0.00088 -3.13943 -3.12531 0.01933 -0.00028 -3.14035 3.13821 -0.00186 -0.00200 -3.13976 3.13807 0.00031 0.00565 -3.13972 -3.13262 0.00519 0.00001 -0.00010 0.00010 -0.00002 -0.00001 0.00000 0.00018 0.00032 0.00028 -0.00006 0.00000 0.00011 -0.00003 0.00000 -0.00008 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00017 0.00030 0.00010 -0.00011 -0.00008 0.00003 0.00007 -0.00014 -0.00014 0.00047 -0.00025 0.00015 0.00017 0.00006 0.00016 0.00000 0.00027 0.00010 -0.00012 -0.00025 -0.00007 0.00006 0.00009 -0.00002 -0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00006 -0.00016 0.00001 0.00012 0.00001 0.00004 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00003 -0.00002 0.00017 0.00006 -0.00030 0.00002 0.00000 0.00006 -0.00004 0.00010 0.00003 -0.00014 -0.00001 -0.00008 -0.00014 0.00000 -0.00008 0.00000 0.00002 -0.00004 0.00003 0.00006 0.00009 0.00009 -0.00018 -0.00015 -0.00015 0.00001 0.00004 0.00004 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00031 0.00045 0.00020 0.00030 -0.00086 0.00079 0.00009 -0.00017 -0.00028 0.00025 -0.00004 -0.00019 -0.00020 -0.00009 -0.00012 -0.00008 -0.00030 0.00020 0.00023 0.00005 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00079 0.00086 -0.00051 -0.00101 -0.00087 0.00043 -0.00265 0.00021 0.00102 0.00080 0.00101 -0.00034 0.00146 -0.00097 -0.00028 0.00121 0.00002 -0.00147 -0.00001 -0.00030 0.00120 0.00072 -0.00012 0.00003 -0.00038 -0.00048 0.00014 0.00097 -0.00031 -0.00044 0.00004 0.00040 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00006 -0.00004 0.00002 0.00012 -0.00014 -0.00892 -0.00901 -0.00811 -0.00064 -0.00166 -0.00126 0.00847 0.00808 0.00843 0.00804 0.00764 0.00800 0.00959 0.00919 0.00954 0.02188 0.02097 0.02125 -0.01892 -0.01762 -0.01860 0.00733 0.00717 0.00791 0.00947 0.00931 0.01005 0.00790 0.00774 0.00849 0.00103 0.00093 -0.00223 0.00148 -0.00286 -0.00295 -0.00377 -0.00187 -0.00196 -0.00278 -0.00333 -0.00343 -0.00425 -0.00335 -0.00325 -0.00297 -0.00288 -0.00324 -0.00314 -0.00011 -0.00037 -0.00020 -0.00046 0.00057 -0.00060 0.00084 -0.00034 -0.00178 -0.00102 -0.00060 0.00015 0.00262 0.00188 -0.00130 -0.00204 0.00018 -0.00050 -0.00032 -0.00002 0.00072 -0.00014 -0.00008 -0.00042 0.00153 -0.00019 0.00009 0.00022 0.00012 0.00006 0.00012 0.00010 0.00017 -0.00021 -0.00012 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00005 0.00002 0.00001 -0.00077 -0.00090 0.00064 0.00127 0.00053 -0.00053 0.00242 -0.00006 -0.00048 -0.00087 -0.00123 0.00029 -0.00176 0.00085 -0.00008 -0.00204 0.00011 0.00132 0.00013 0.00010 -0.00117 -0.00054 0.00013 -0.00006 0.00025 0.00039 0.00005 -0.00086 0.00024 0.00035 -0.00010 -0.00025 0.00002 -0.00006 0.00004 0.00007 -0.00003 -0.00004 -0.00007 -0.00002 0.00009 -0.00002 -0.00007 0.00009 0.00848 0.00894 0.00799 -0.00075 0.00014 -0.00010 -0.00845 -0.00807 -0.00838 -0.00794 -0.00756 -0.00787 -0.00959 -0.00922 -0.00952 -0.02070 -0.01986 -0.01985 0.02038 0.01913 0.02037 -0.00923 -0.00902 -0.00963 -0.01133 -0.01112 -0.01174 -0.00946 -0.00925 -0.00986 -0.00078 -0.00075 0.00189 -0.00132 0.00291 0.00312 0.00376 0.00201 0.00223 0.00286 0.00321 0.00343 0.00406 0.00299 0.00295 0.00266 0.00263 0.00283 0.00280 0.00006 0.00023 0.00009 0.00026 -0.00050 0.00054 -0.00067 0.00037 0.00156 0.00084 0.00052 -0.00020 -0.00227 -0.00156 0.00112 0.00184 -0.00013 -0.00005 -0.00012 0.00028 -0.00014 0.00065 0.00002 -0.00059 0.00125 0.00005 0.00005 0.00003 -0.00008 -0.00003 0.00001 0.00002 -0.00013 -0.00001 0.00011 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 0.00012 0.00029 -0.00033 -0.00009 -0.00019 0.00011 0.00049 -0.00005 -0.00025 -0.00006 -0.00029 -0.00013 -0.00036 -0.00083 0.00012 -0.00016 0.00011 -0.00020 0.00004 0.00020 0.00001 -0.00003 -0.00013 -0.00009 0.00019 0.00011 -0.00006 -0.00010 -0.00006 0.00015 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00008 0.00004 0.00004 0.00000 0.00004 -0.00005 -0.00044 -0.00007 -0.00012 -0.00139 -0.00152 -0.00135 0.00002 0.00001 0.00005 0.00009 0.00007 0.00012 -0.00001 -0.00002 0.00003 0.00124 0.00109 0.00138 0.00144 0.00149 0.00180 -0.00193 -0.00187 -0.00175 -0.00185 -0.00179 -0.00167 -0.00155 -0.00149 -0.00136 0.00025 0.00018 -0.00034 0.00016 0.00005 0.00017 -0.00002 0.00014 0.00026 0.00007 -0.00012 0.00000 -0.00018 -0.00035 -0.00029 -0.00031 -0.00025 -0.00040 -0.00034 -0.00005 -0.00014 -0.00011 -0.00020 0.00007 -0.00006 0.00016 0.00003 -0.00021 -0.00019 -0.00008 -0.00005 0.00035 0.00032 -0.00018 -0.00021 3.15588 3.37077 2.99792 3.61240 3.26668 3.21506 3.00876 3.59583 2.18932 1.86512 1.87147 1.95046 2.59512 2.57188 2.94706 2.09125 2.86945 2.09040 2.08967 2.67269 2.66971 2.06656 2.67254 2.06844 2.66112 2.06665 2.06555 1.77483 2.07787 1.84290 1.96529 1.70326 2.04565 1.86403 2.02225 1.70852 1.98576 1.89253 1.96749 2.02138 2.00823 2.01182 1.95047 2.11710 2.03210 1.97565 1.83128 1.88407 1.80041 1.93088 1.99767 1.91119 1.87570 1.91360 1.88663 1.87475 2.05853 2.08891 2.13562 2.08733 2.08251 2.11334 2.08671 2.09655 2.09992 2.11936 2.03088 2.13294 2.06694 2.12109 2.09515 2.23258 -1.88068 0.46272 0.99613 -1.24763 2.87628 2.55959 0.36093 -1.74615 0.73674 -1.46192 2.71418 -1.36283 2.72170 0.61462 -1.08632 1.14612 -3.04186 -1.55351 2.47602 0.27183 1.27473 -2.76459 -0.72021 -0.65769 1.58617 -2.65263 -2.87244 -0.62858 1.41579 3.12995 0.00471 -0.00734 3.13161 -1.41262 0.74394 2.77516 2.59501 -1.53162 0.49960 0.63701 2.79356 -1.45840 1.19097 -1.96745 -0.96430 2.16048 -3.00291 0.12186 -0.00094 -3.13957 -3.12543 0.01913 -0.00021 -3.14041 3.13837 -0.00183 -0.00221 -3.13994 3.13799 0.00026 0.00599 -3.13940 -3.13280 0.00499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000100 0.006019 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.905550e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 3 4 7 10 5 6 8 10 21 22 23 24 12 15 11 17 12 18 19 13 14 20 16 25 16 26 27 1.6701 1.7838 1.5865 1.9114 1.7287 1.701 1.5922 1.9031 1.1579 0.9869 0.9903 1.0321 1.3733 1.361 1.5595 1.1066 1.5185 1.1062 1.1057 1.4143 1.4128 1.0936 1.4142 1.0946 1.4082 1.0936 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 12 1 1 1 2 2 11 10 10 10 12 12 18 9 9 11 12 12 14 13 13 16 9 9 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 10 7 10 10 6 8 10 8 10 10 21 22 23 24 15 2 11 17 11 17 17 12 18 19 18 19 19 11 13 13 14 20 20 16 25 25 16 26 26 15 27 27 101.6893 119.0558 105.5836 112.586 97.6082 117.2122 106.8122 115.8605 97.8631 113.7784 108.4482 112.7326 115.8335 115.0705 115.289 111.8017 121.2937 116.4395 113.1901 104.9359 107.9469 103.1448 110.6304 114.4596 109.5101 107.4746 109.6307 108.0895 107.4187 117.9507 119.6891 122.3531 119.5962 119.3204 121.0831 119.5578 120.1247 120.3174 121.4353 116.3583 122.206 118.4267 121.5271 120.0458 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 7 10 3 7 10 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 15 15 12 12 1 1 1 2 2 2 17 17 17 10 10 18 18 19 19 9 9 11 11 12 12 20 20 13 13 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 21 21 21 22 22 22 2 11 17 2 11 17 2 11 17 23 23 23 24 24 24 1 11 17 1 11 17 1 11 17 11 13 16 26 12 18 19 12 18 19 12 18 19 9 13 9 13 9 13 14 20 14 20 16 25 16 25 15 27 15 27 14 27 14 127.9423 -107.7513 26.5185 57.1539 -71.3968 164.8763 146.6524 20.6793 -100.0503 42.207 -83.7661 155.5043 -78.0838 155.9431 35.2135 -62.3128 65.6054 -174.3645 -89.0918 141.7803 15.4716 73.1475 -158.2922 -41.1652 -37.5766 90.9837 -151.8893 -164.4902 -35.9299 81.1971 179.3186 0.2591 -0.4014 179.4189 -80.9399 42.6147 159.0058 148.6751 -87.7703 28.6208 36.5045 160.0592 -83.5497 68.2576 -112.7096 -55.2323 123.8005 -172.0313 7.0015 -0.0507 -179.8759 -179.0672 1.1076 -0.016 -179.9286 179.8061 -0.1065 -0.1145 -179.8949 179.7979 0.0176 0.3235 -179.8929 -179.4862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0255219999999 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,3,4,7,5,6,8,1,2/E:(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,8.2,11.1,14.1,15.4,16.4/rA:27P4P4OOOOO1O1N2CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.205310 0.000000 1.615768 3.542694 0.000000 1.615725 3.392389 2.534870 0.000000 4.448358 1.615250 4.999901 4.708470 0.000000 3.495645 1.615536 4.070819 2.899596 2.539629 0.000000 1.499564 4.511446 2.633643 2.621899 5.515695 4.809176 0.000000 3.802477 1.499791 3.458556 4.102176 2.628018 2.634551 5.194987 0.000000 3.437473 5.009978 4.010595 4.973047 5.444965 6.023524 2.845397 5.541511 0.000000 1.841104 1.850156 2.716783 2.716149 2.725006 2.719625 2.825850 2.824030 3.312618 0.000000 2.799903 2.755496 3.234303 4.093749 3.173932 4.064438 3.344892 3.276343 2.421118 1.547310 0.000000 3.409709 4.094464 4.131418 4.809306 4.252174 5.211737 3.278260 4.776062 1.345430 2.572317 1.506857 0.000000 4.493328 4.655638 5.399588 5.695134 4.335001 5.701950 4.316022 5.529725 2.417619 3.373510 2.484703 1.378553 0.000000 5.418236 5.998749 6.392149 6.632987 5.668757 6.941498 4.884758 6.893605 2.795269 4.589777 3.749541 2.365717 1.390455 0.000000 4.547566 6.226366 5.243197 5.992598 6.500257 7.160201 3.629416 6.854896 1.351916 4.495594 3.653487 2.285188 2.728804 2.378463 0.000000 5.452509 6.695157 6.336887 6.775180 6.648438 7.607850 4.602807 7.485656 2.417601 5.067243 4.220903 2.714221 2.405305 1.390626 1.385596 0.000000 2.359891 2.360184 3.619452 2.922140 2.753583 2.822956 2.987905 3.652989 3.530154 1.097808 2.168168 2.680452 3.095206 4.208091 4.486782 4.814743 0.000000 2.871404 3.174091 2.743218 4.284784 3.885725 4.529898 3.458043 3.214916 2.536947 2.168862 1.097162 2.131548 3.321836 4.454768 3.858954 4.682309 3.051999 0.000000 3.756127 2.690786 4.081139 4.870836 2.631480 4.178615 4.416513 3.123055 3.256252 2.185720 1.096928 2.124025 2.603906 3.960259 4.360125 4.692051 2.663551 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0.000000 4.613323 1.592161 5.621658 4.615890 2.815063 2.759039 5.493264 0.000000 3.424374 4.990142 2.481755 4.633985 5.813330 5.794936 4.508290 5.502023 0.000000 1.911449 1.903141 2.856226 2.781778 2.740554 2.926457 2.990661 2.915266 3.177325 0.000000 2.904029 2.807685 3.028831 3.501095 4.089019 3.663990 4.278851 3.134157 2.479276 1.559510 0.000000 3.589148 4.142833 3.180646 4.612170 5.143762 5.143380 4.792287 4.350616 1.373319 2.588249 1.518517 0.000000 4.911306 4.906570 4.567283 5.942938 5.852684 6.113279 5.993127 4.701977 2.410481 3.644861 2.569994 1.414339 0.000000 5.838512 6.238705 5.239764 7.032835 7.039706 7.453298 6.785643 6.081258 2.792499 4.831145 3.854820 2.443341 1.412757 0.000000 4.606115 6.258300 3.520855 5.914833 6.962594 7.143969 5.471605 6.678923 1.360996 4.441065 3.750594 2.383278 2.781549 2.424737 0.000000 5.717885 6.832237 4.819149 7.027493 7.541952 7.911785 6.564680 6.964025 2.415488 5.165954 4.326204 2.808929 2.442786 1.414248 1.408233 0.000000 2.443078 2.409246 3.365903 3.691700 2.652107 3.753006 3.034439 3.241391 3.273699 1.106629 2.207449 2.707165 3.507044 4.554922 4.335717 4.911346 0.000000 2.944330 3.247378 2.788816 3.082351 4.679323 3.581411 4.494174 3.675314 2.745184 2.192724 1.106198 2.158293 3.302240 4.482744 4.043261 4.788360 3.093080 0.000000 3.827768 2.679233 4.123055 4.203422 4.113391 3.680413 5.123670 2.420711 3.373397 2.165729 1.105748 2.138060 2.626226 4.032021 4.515988 4.814570 2.672946 1.782883 0.000000 5.404078 4.698239 5.309392 6.269346 5.706319 5.986665 6.494023 4.153189 3.394820 3.841498 2.782115 2.170510 1.093588 2.187944 3.874777 3.442459 3.712604 3.578021 2.381702 0.000000 2.411467 4.705966 1.157875 3.578747 5.460770 5.203926 3.544653 5.557724 1.338231 2.875465 2.615890 2.262322 3.576281 4.122799 2.398156 3.671485 3.209296 2.570783 3.701449 4.431037 0.000000 2.376515 4.219460 2.888113 0.986949 4.852621 3.352809 3.164288 5.576471 5.121140 3.699474 4.308816 5.297317 6.674007 7.680764 6.325569 7.535915 4.570243 3.750224 5.069628 7.081249 3.932191 0.000000 4.488698 2.330640 6.075766 4.594092 0.990313 3.014576 4.420710 3.145768 6.787982 3.678874 4.956133 6.073144 6.725355 7.936667 7.945460 8.496492 3.629484 5.492198 4.862228 6.484564 6.420841 5.429926 0.000000 2.809723 2.294063 3.976280 1.570258 3.207072 1.032122 3.689178 3.559172 5.430159 2.839099 3.603826 5.009007 6.151371 7.417428 6.778902 7.696888 3.766795 3.333545 3.906718 6.203221 4.642614 2.322902 3.616910 0.000000 6.862416 6.973826 6.328752 8.041338 7.742785 8.269094 7.769545 6.619960 3.887072 5.723936 4.744556 3.437482 2.178572 1.094577 3.423658 2.181979 5.376983 5.408807 4.732732 2.526726 5.216462 8.722033 8.592317 8.321456 0.000000 4.868129 6.977542 3.581016 6.188262 7.589087 7.733205 5.580469 7.559257 2.090462 5.098723 4.569047 3.345191 3.873632 3.435630 1.093636 2.195631 5.017284 4.722079 5.440190 4.966237 2.625374 6.450203 8.578928 7.247337 4.357489 0.000000 6.668384 7.901338 5.688378 8.022943 8.541649 8.991963 7.411957 8.024053 3.397811 6.218659 5.418104 3.901515 3.444590 2.193513 2.172388 1.093048 5.906384 5.852277 5.895088 4.364905 4.563514 8.481906 9.496718 8.755406 2.538371 2.538474 0.000000 0.6491914 0.2966555 0.2322707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 194 194 195 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 7113 LenP2D= 22428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.73D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1460.01002397686 -1459.67875566470 0.331268312159 -1460.28443216483 -0.605676500130 -1459.29127642658 0.993155738252 -1460.72295248253 -1.431676055958 -1460.75917683857 -0.036224356036 -1460.76804102157 -0.008864183000 -1460.76867051368 -0.000629492106 -1460.76871776113 -0.000047247458 -1460.76872508284 -0.000007321704 -1460.76884689524 -0.000121812407 -1460.76884505751 0.000001837735 -1460.76884746105 -0.000002403540 -1460.76884746687 -0.000000005815 -1460.76884751125 -0.000000044380 -1460.76884751304 -0.000000001797 -1460.76884751319 -0.000000000153 -1460.76884751318 0.000000000010 -1460.76884751321 -0.000000000029 -1460.76884751 19 1.457177061730e+03 -6.432053363847e+03 2.023009325649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43306848e-01 7.35910079e-01 -1.03598975e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011227759 0.056501775 0.005692771 -0.042124786 -0.049555559 -0.011240439 0.021267653 -0.009978251 0.057513145 0.048860239 -0.008231484 -0.040308897 -0.026043017 0.059348251 -0.019708924 0.033549226 -0.016581116 -0.049620813 -0.077425699 -0.045863226 -0.027646410 0.042050225 -0.000819573 0.087501700 -0.007649415 -0.006154988 0.008255560 -0.004793489 0.015905847 -0.009197300 0.002378273 -0.001107022 0.014715048 0.036061127 -0.005080921 0.011359895 -0.009525348 0.015078631 -0.011913507 -0.010493947 0.016237430 -0.011684491 -0.000194562 -0.021262069 0.009523297 -0.012662278 0.001573298 -0.006152440 -0.003284397 -0.000250361 -0.006258434 0.000781715 -0.003674712 0.003696909 0.003154223 0.005284656 -0.003067718 0.005280622 0.004888097 -0.000060542 -0.001991863 -0.002136544 0.005429087 0.000949598 -0.002792571 -0.005086902 -0.000865937 0.005296361 0.002304404 0.005642960 -0.002883155 -0.001024699 -0.003599958 0.005053788 -0.003342834 -0.003926859 -0.006802767 0.001708887 -0.006622064 -0.001993817 -0.001386353 0.087501700 0.024035211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1460.86720411547 -1460.86750882022 -0.000304704753 -1460.86749455495 0.000014265268 -1460.86751625619 -0.000021701233 -1460.86762009554 -0.000103839353 -1460.86760914066 0.000010954876 -1460.86762099060 -0.000011849935 -1460.86762129774 -0.000000307139 -1460.86762137151 -0.000000073769 -1460.86762137570 -0.000000004194 -1460.86762137587 -0.000000000174 -1460.86762137602 -0.000000000147 -1460.86762137596 0.000000000058 -1460.86762138 13 1.455281894229e+03 -6.362887243565e+03 1.988852450062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.499034 -76.496436 -18.804886 -18.790941 -18.770115 -18.755583 -18.739410 -18.737217 -14.074836 -10.007840 -9.997964 -9.976158 -9.968409 -9.966246 -9.963071 -9.950573 -6.469495 -6.466557 -4.686495 -4.685729 -4.684335 -4.683853 -4.682665 -4.681281 -0.970429 -0.958970 -0.937553 -0.920831 -0.905499 -0.872586 -0.866724 -0.785758 -0.781826 -0.732086 -0.654746 -0.631624 -0.603676 -0.584727 -0.546384 -0.529420 -0.503942 -0.495568 -0.486558 -0.469012 -0.458862 -0.443651 -0.427431 -0.416210 -0.404000 -0.397435 -0.385642 -0.375485 -0.368679 -0.365806 -0.349899 -0.338976 -0.329449 -0.316802 -0.299272 -0.295144 -0.286083 -0.284471 -0.269891 -0.268237 -0.262598 -0.240303 -0.232711 -0.230497 -0.226200 -0.122494 -0.100771 -0.045879 -0.034171 -0.013829 0.009418 0.023929 0.040117 0.046792 0.058159 0.065026 0.073746 0.077078 0.080118 0.088178 0.096600 0.106281 0.110837 0.127592 0.136854 0.151898 0.155928 0.178379 0.187588 0.200616 0.205005 0.220041 0.225820 0.252551 0.271990 0.281123 0.287186 0.293785 0.301078 0.307802 0.315274 0.325836 0.337053 0.339375 0.355459 0.361651 0.372439 0.387620 0.403093 0.415971 0.419002 0.421560 0.429713 0.453118 0.466428 0.476497 0.486916 0.510384 0.519706 0.540314 0.547424 0.558192 0.570647 0.603439 0.609957 0.627363 0.629091 0.637594 0.662087 0.674437 0.702392 0.718059 0.729223 0.740612 0.764863 0.774466 0.783925 0.796206 0.803824 0.806006 0.830415 0.838624 0.849983 0.851797 0.868691 0.900591 0.909181 0.936114 0.945241 0.963792 0.994829 1.014398 1.034460 1.053988 1.067043 1.083829 1.126151 1.179916 1.199771 1.221971 1.251751 1.321543 1.375173 1.398861 1.411746 1.463447 1.532572 1.571925 1.694398 1.705514 4.617023 4.637134 4.653827 4.672365 4.701912 4.724659 6.141542 6.261744 22.302835 22.427038 22.485597 22.563549 22.585811 22.637337 22.680641 31.476347 41.394099 41.431441 41.479888 41.507060 41.529924 41.540456 166.481258 166.624227 106.133238 106.133289 29.118800 29.117791 29.116922 29.116939 29.119037 29.118676 22.044080 15.955991 15.955449 15.955825 15.955196 15.954201 15.954808 15.955848 15.607477 15.608005 14.674345 14.671960 14.675602 14.675330 14.672110 14.676090 2.492356 2.590545 1.938585 2.716740 2.684785 2.830532 2.846647 1.682434 1.580094 1.653657 1.670159 1.576332 1.657123 2.259616 1.868040 1.237568 1.741308 1.398736 1.768059 1.406969 1.557941 1.334455 1.326654 1.558173 1.799173 1.597865 1.876306 1.457723 2.075828 1.735819 2.183158 2.193586 1.957184 1.324411 2.274618 2.022977 1.535129 2.268789 2.276535 2.293857 2.223493 2.246251 2.315229 2.304393 2.334107 1.637370 1.501379 3.100118 2.918633 2.605201 2.231204 1.851958 2.058293 1.977955 1.963045 1.711628 1.788471 2.000568 1.436200 1.340704 1.452920 1.738399 1.785498 1.426652 1.814427 1.661381 1.531664 1.730498 1.367339 2.240354 1.427707 1.294108 1.294447 1.869048 1.638502 2.060429 1.358808 1.531668 2.024945 2.010668 1.615982 2.095858 1.963464 1.915646 2.068407 2.013609 1.985861 2.020907 2.331242 2.256243 2.221926 2.411621 2.686339 2.296433 2.279308 2.460607 2.343248 2.643448 2.574598 2.163725 2.300322 2.887283 2.227676 2.594186 2.460243 2.386689 2.423652 2.533975 2.514697 2.565215 2.561708 2.479687 2.727143 2.605193 2.716293 2.566432 2.708451 2.747158 2.662358 2.797236 2.993305 2.876029 3.097467 2.849237 2.828307 2.761062 2.869506 2.962131 2.886671 2.924639 2.863156 2.812462 3.096364 2.521403 2.694233 2.723939 2.682007 2.807507 2.839447 2.790681 2.865194 3.724722 4.372219 3.150861 3.878891 4.856021 4.885067 4.861496 5.066170 5.084790 11.471169 11.481739 11.511218 11.488483 11.518691 11.526870 25.381360 25.424754 57.406116 57.410878 57.404381 57.405899 57.396496 57.383977 57.383395 80.071652 105.855519 105.853602 105.852109 105.847430 105.846887 105.847326 431.302772 431.460555 1.455281894229D+03 PT11480.400S 2017-05-23T16:49:23.000+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 22 23 24 25 26 27 P P O O O O O O N C C C C C C C H H H H H H H H H H H 1.335791 1.323900 -0.669346 -0.667752 -0.694269 -0.661434 -0.583163 -0.592947 0.033633 -0.935162 -0.513729 0.198272 -0.352869 -0.186612 -0.374511 -0.184024 0.368862 0.307330 0.257736 0.259953 0.403456 0.399010 0.406386 0.397179 0.240074 0.247023 0.237213 0.00000 -18.75558 -18.73941 -18.73722 -14.07484 -10.00784 -9.99796 -9.97616 -9.96841 -9.96625 -9.96307 -9.95057 -6.46950 -6.46656 -4.68650 -4.68573 -4.68434 -4.68385 -4.68267 -4.68128 -0.97043 -0.95897 -0.93755 -0.92083 -0.90550 -0.87259 -0.86672 -0.78576 -0.78183 -0.73209 -0.65475 -0.63162 -0.60368 -0.58473 -0.54638 -0.52942 -0.50394 -0.49557 -0.48656 -0.46901 -0.45886 -0.44365 -0.42743 -0.41621 -0.40400 -0.39743 -0.38564 -0.37549 -0.36868 -0.36581 -0.34990 -0.33898 -0.32945 -0.31680 -0.29927 -0.29514 -0.28608 -0.28447 -0.26989 -0.26824 -0.26260 -0.24030 -0.23271 -0.23050 -0.22620 -0.12249 -0.10077 -0.04588 -0.03417 -0.01383 0.00942 0.02393 0.04012 0.04679 0.05816 0.06503 0.07375 0.07708 0.08012 0.08818 0.09660 0.10628 0.11084 0.12759 0.13685 0.15190 0.15593 0.17838 0.18759 0.20062 0.20500 0.22004 0.22582 0.25255 0.27199 0.28112 0.28719 0.29379 0.30108 0.30780 0.31527 0.32584 0.33705 0.33938 0.35546 0.36165 0.37244 0.38762 0.40309 0.41597 0.41900 0.42156 0.42971 0.45312 0.46643 0.47650 0.48692 0.51038 0.51971 0.54031 0.54742 0.55819 0.57065 0.60344 0.60996 0.62736 0.62909 0.63759 0.66209 0.67444 0.70239 0.71806 0.72922 0.74061 0.76486 0.77447 0.78393 0.79621 0.80382 0.80601 0.83041 0.83862 0.84998 0.85180 0.86869 0.90059 0.90918 0.93611 0.94524 0.96379 0.99483 1.01440 1.03446 1.05399 1.06704 1.08383 1.12615 1.17992 1.19977 1.22197 1.25175 1.32154 1.37517 1.39886 1.41175 1.46345 1.53257 1.57192 1.69440 1.70551 4.61702 4.63713 4.65383 4.67237 4.70191 4.72466 6.14154 6.26174 22.30283 22.42704 22.48560 22.56355 22.58581 22.63734 22.68064 31.47635 41.39410 41.43144 41.47989 41.50706 41.52992 41.54046 166.48126 166.62423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49903 -76.49644 -18.80489 -18.79094 -18.77012 -18.75558 -18.73941 -18.73722 -14.07484 -10.00784 -9.99796 -9.97616 -9.96841 -9.96625 -9.96307 -9.95057 -6.46950 -6.46656 -4.68650 -4.68573 -4.68434 -4.68385 -4.68267 -4.68128 -0.97043 -0.95897 -0.93755 -0.92083 -0.90550 -0.87259 -0.86672 -0.78576 -0.78183 -0.73209 -0.65475 -0.63162 -0.60368 -0.58473 -0.54638 -0.52942 -0.50394 -0.49557 -0.48656 -0.46901 -0.45886 -0.44365 -0.42743 -0.41621 -0.40400 -0.39743 -0.38564 -0.37549 -0.36868 -0.36581 -0.34990 -0.33898 -0.32945 -0.31680 -0.29927 -0.29514 -0.28608 -0.28447 -0.26989 -0.26824 -0.26260 -0.24030 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74226 1.22730 0.95404 1.02767 1.03385 0.25536 1.82788 1.83047 1.83095 0.16648 0.16544 0.16457 0.52563 0.56851 0.57670 0.28913 0.33120 0.14976 0.74226 1.22731 0.95385 1.02769 1.03944 0.23926 1.82984 1.83204 1.82774 0.16561 0.16458 0.16611 0.55923 0.58740 0.53164 0.33148 0.21488 0.24604 1.13241 0.85941 0.93551 0.96071 1.06040 1.15042 1.20777 0.35005 0.51969 0.52953 1.13227 0.85971 0.91967 0.94429 1.16282 1.07490 1.22428 0.50348 0.40974 0.54675 1.13238 0.85949 0.93795 0.95580 1.13057 1.24519 1.05850 0.40760 0.50006 0.43326 1.13236 0.85947 0.93613 0.95820 1.13542 1.06567 1.23636 0.48896 0.32579 0.53521 1.13274 0.85901 0.96984 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P P O O O O O O N C C C C C C C H H H H H H H H H H H 1.332796 1.313609 -0.705901 -0.777911 -0.660806 -0.673574 -0.576869 -0.619911 -0.308878 -0.970077 -0.526430 0.387843 -0.331982 -0.159412 -0.259482 -0.161743 0.369548 0.294134 0.287564 0.269073 0.434971 0.419435 0.397802 0.444919 0.258158 0.273053 0.250070 0.00000 -3.21653557e+00 -1.34370216e-01 9.03465025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1756 -0.3415 2.2964 8.4989 -86.3689 -115.6881 -123.6335 -8.5321 -1.4848 -11.7875 22.1946 -7.1246 -15.0700 -8.5321 -1.4848 -11.7875 -225.0369 -64.6291 107.8304 -54.4383 -24.9956 -4.9310 -62.2624 8.4225 18.4109 -49.3866 -3409.7249 -1594.8765 -773.7548 -180.5716 118.7193 -279.4872 -213.9849 316.9501 -204.2582 -722.6936 -823.5186 -390.1573 -151.3018 25.8309 -6.5337 0 -1460.8676214 5.379E-9 1.085E-4 16.501126,-5.296941,-11.2041849,-6.3433774,-1.1039063,-8.7637438 C01 [X(C7H11N1O6P2)] -3.2165356 -0.1343702 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-0.000007913 0.000006983 0.000026129 256.0255219999999 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,5,6,8,4,7,3,2,1,21/E:(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,11.1,13.1,15.4,16.4,17.2/rA:27P4P4OOOOO1O1NCCC3C3C3C3C3HHHHH2HHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3s9;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000057637 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H11NO6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.0255219999999 0 1 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,5,6,8,4,7,3,2,1,21/E:(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,11.1,13.1,15.4,16.4,17.2/rA:27P4P4OOOOO1O1NCCC3C3C3C3C3HHHHH2HHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3s9;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14386.inp" -scrdir="/scratch/" chk=000057637-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 000057637 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 31 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 2 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 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| 0.000444 0.000122 0.119568 0.033288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.578136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1457.8852345734 198 452 198 69 69 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0255219999999 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,5,6,8,4,7,3,2,1,21/E:(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,11.1,13.1,15.4,16.4,17.2/rA:27P4P4OOOOO1O1NCCC3C3C3C3C3HHHHH2HHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3s9;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242688 0.000000 1.670091 4.512180 0.000000 1.783763 3.245990 2.679207 0.000000 3.620342 1.728728 5.168092 3.965836 0.000000 3.463523 1.700993 4.702519 2.549184 2.753707 0.000000 1.586494 4.005257 2.807094 2.805808 3.655745 4.279437 0.000000 4.613323 1.592162 5.621658 4.615890 2.815064 2.759040 5.493264 0.000000 3.424373 4.990142 2.481755 4.633985 5.813330 5.794936 4.508290 5.502023 0.000000 1.911449 1.903141 2.856226 2.781779 2.740554 2.926457 2.990661 2.915266 3.177325 0.000000 2.904029 2.807685 3.028831 3.501096 4.089019 3.663990 4.278851 3.134157 2.479276 1.559510 0.000000 3.589148 4.142833 3.180646 4.612170 5.143762 5.143380 4.792287 4.350615 1.373319 2.588248 1.518517 0.000000 4.911306 4.906571 4.567283 5.942939 5.852684 6.113280 5.993128 4.701977 2.410481 3.644861 2.569995 1.414340 0.000000 5.838511 6.238705 5.239763 7.032835 7.039706 7.453298 6.785643 6.081257 2.792499 4.831144 3.854820 2.443341 1.412756 0.000000 4.606116 6.258300 3.520856 5.914834 6.962595 7.143969 5.471605 6.678924 1.360996 4.441065 3.750594 2.383278 2.781549 2.424736 0.000000 5.717885 6.832238 4.819149 7.027493 7.541952 7.911786 6.564680 6.964025 2.415488 5.165954 4.326204 2.808929 2.442786 1.414249 1.408232 0.000000 2.443078 2.409246 3.365903 3.691701 2.652108 3.753007 3.034439 3.241392 3.273698 1.106629 2.207449 2.707164 3.507045 4.554922 4.335718 4.911346 0.000000 2.944330 3.247378 2.788816 3.082352 4.679323 3.581411 4.494174 3.675314 2.745185 2.192724 1.106197 2.158293 3.302240 4.482743 4.043261 4.788360 3.093080 0.000000 3.827768 2.679233 4.123055 4.203422 4.113391 3.680413 5.123670 2.420711 3.373397 2.165729 1.105748 2.138060 2.626226 4.032020 4.515988 4.814571 2.672946 1.782883 0.000000 5.404078 4.698239 5.309391 6.269346 5.706319 5.986665 6.494023 4.153189 3.394819 3.841498 2.782115 2.170510 1.093588 2.187943 3.874777 3.442459 3.712605 3.578020 2.381702 0.000000 2.411466 4.705966 1.157874 3.578747 5.460771 5.203926 3.544652 5.557724 1.338231 2.875465 2.615891 2.262322 3.576282 4.122799 2.398157 3.671485 3.209295 2.570783 3.701449 4.431037 0.000000 2.376516 4.219459 2.888114 0.986949 4.852621 3.352809 3.164289 5.576472 5.121140 3.699474 4.308816 5.297318 6.674008 7.680764 6.325569 7.535916 4.570243 3.750225 5.069628 7.081249 3.932192 0.000000 4.488698 2.330641 6.075766 4.594092 0.990313 3.014576 4.420710 3.145768 6.787982 3.678874 4.956133 6.073144 6.725356 7.936666 7.945461 8.496493 3.629484 5.492198 4.862228 6.484565 6.420841 5.429926 0.000000 2.809724 2.294063 3.976280 1.570258 3.207072 1.032121 3.689179 3.559173 5.430159 2.839100 3.603826 5.009008 6.151372 7.417428 6.778902 7.696889 3.766795 3.333545 3.906718 6.203221 4.642615 2.322902 3.616910 0.000000 6.862416 6.973826 6.328752 8.041339 7.742785 8.269094 7.769545 6.619959 3.887071 5.723935 4.744556 3.437482 2.178571 1.094578 3.423657 2.181980 5.376983 5.408807 4.732732 2.526726 5.216462 8.722033 8.592317 8.321457 0.000000 4.868129 6.977542 3.581016 6.188262 7.589087 7.733205 5.580469 7.559257 2.090462 5.098723 4.569046 3.345191 3.873632 3.435629 1.093636 2.195630 5.017283 4.722079 5.440189 4.966236 2.625374 6.450203 8.578928 7.247338 4.357489 0.000000 6.668383 7.901337 5.688377 8.022943 8.541648 8.991963 7.411956 8.024053 3.397811 6.218658 5.418104 3.901515 3.444589 2.193512 2.172387 1.093047 5.906383 5.852276 5.895087 4.364905 4.563514 8.481906 9.496718 8.755405 2.538371 2.538474 0.000000 C7H11NO6P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0255219999999 AuxInfo=1/0/N:14,16,13,15,11,12,10,9,5,6,8,4,7,3,2,1,21/E:(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,11.1,13.1,15.4,16.4,17.2/rA:27P4P4OOOOO1O1NCCC3C3C3C3C3HHHHH2HHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s2;s10;s9s11;s12;s13;s9;s14s15;s10;s11;s11;s13;s3s9;s4;s5;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6491914 0.2966554 0.2322707 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= 8001 NPrTT= 39707 LenC2= 7113 LenP2D= 22428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.73D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1460.10771784302 -1459.02082098788 1.086896855137 -1460.21061229521 -1.189791307328 -1460.68860142610 -0.477989130892 -1460.81200090069 -0.123399474586 -1460.85977606892 -0.047775168234 -1460.86569222841 -0.005916159486 -1460.86703883807 -0.001346609662 -1460.86752025570 -0.000481417629 -1460.86755446671 -0.000034211014 -1460.86756807754 -0.000013610824 -1460.86760451519 -0.000036437656 -1460.86760107057 0.000003444628 -1460.86760520159 -0.000004131022 -1460.86760512822 0.000000073367 -1460.86760527121 -0.000000142985 -1460.86760527411 -0.000000002905 -1460.86760527422 -0.000000000112 -1460.86760527437 -0.000000000143 -1460.86760527438 -0.000000000015 -1460.86760527 20 1.455282010776e+03 -6.362887278219e+03 1.988852427595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.06D-14 1.19D-09 XBig12= 2.95D+02 6.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.06D-14 1.19D-09 XBig12= 1.14D+02 1.52D+00. 81 vectors produced by pass 2 Test12= 1.06D-14 1.19D-09 XBig12= 4.50D-01 7.42D-02. 81 vectors produced by pass 3 Test12= 1.06D-14 1.19D-09 XBig12= 3.19D-04 1.47D-03. 66 vectors produced by pass 4 Test12= 1.06D-14 1.19D-09 XBig12= 7.99D-08 3.92D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.19D-09 XBig12= 7.70D-12 3.28D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.19D-09 XBig12= 1.77D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.917 1.696 153.934 -6.986 2.326 98.787 305.239 2.728 327.069 -16.719 17.257 205.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.400S 2017-05-23T16:56:50.000+02:00 -76.49903 -76.49644 -18.80490 -18.79095 -18.77011 -18.75560 -18.73940 -18.73722 -14.07483 -10.00783 -9.99796 -9.97616 -9.96841 -9.96624 -9.96306 -9.95057 -6.46949 -6.46656 -4.68649 -4.68573 -4.68433 -4.68385 -4.68267 -4.68128 -0.97043 -0.95897 -0.93755 -0.92083 -0.90550 -0.87258 -0.86673 -0.78576 -0.78182 -0.73208 -0.65475 -0.63162 -0.60367 -0.58473 -0.54639 -0.52942 -0.50394 -0.49557 -0.48656 -0.46901 -0.45886 -0.44365 -0.42743 -0.41621 -0.40400 -0.39743 -0.38564 -0.37549 -0.36868 -0.36580 -0.34990 -0.33898 -0.32945 -0.31680 -0.29928 -0.29515 -0.28608 -0.28447 -0.26990 -0.26824 -0.26260 -0.24030 -0.23271 -0.23050 -0.22620 -0.12250 -0.10076 -0.04588 -0.03418 -0.01384 0.00943 0.02393 0.04012 0.04680 0.05816 0.06502 0.07374 0.07707 0.08012 0.08818 0.09660 0.10628 0.11083 0.12760 0.13684 0.15192 0.15591 0.17838 0.18759 0.20062 0.20501 0.22004 0.22583 0.25257 0.27197 0.28112 0.28725 0.29380 0.30109 0.30780 0.31528 0.32582 0.33703 0.33939 0.35547 0.36164 0.37245 0.38764 0.40309 0.41596 0.41902 0.42153 0.42970 0.45313 0.46640 0.47649 0.48693 0.51039 0.51969 0.54031 0.54742 0.55820 0.57066 0.60343 0.60996 0.62736 0.62910 0.63760 0.66210 0.67443 0.70238 0.71807 0.72924 0.74060 0.76485 0.77446 0.78392 0.79619 0.80382 0.80599 0.83041 0.83861 0.84998 0.85180 0.86868 0.90058 0.90919 0.93610 0.94523 0.96379 0.99481 1.01436 1.03446 1.05398 1.06703 1.08380 1.12615 1.17992 1.19978 1.22198 1.25172 1.32154 1.37518 1.39885 1.41175 1.46342 1.53258 1.57193 1.69439 1.70549 4.61700 4.63712 4.65383 4.67236 4.70191 4.72465 6.14155 6.26175 22.30284 22.42704 22.48560 22.56356 22.58582 22.63734 22.68064 31.47636 41.39410 41.43144 41.47989 41.50706 41.52993 41.54044 166.48126 166.62423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P P O O O O O O N C C C C C C C H H H H H H H H H H H 1.332683 1.313587 -0.705893 -0.777900 -0.660794 -0.673556 -0.576835 -0.619928 -0.308967 -0.969931 -0.526494 0.387955 -0.331969 -0.159474 -0.259393 -0.161752 0.369471 0.294128 0.287557 0.269068 0.434979 0.419446 0.397807 0.444928 0.258182 0.273012 0.250085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P O O O O O O N C C C C C C C 1.332683 1.313587 -0.270915 -0.358454 -0.262988 -0.228629 -0.576835 -0.619928 -0.308967 -0.600460 0.055191 0.387955 -0.062901 0.098708 0.013620 0.088333 0.00000 -3.29782197e+00 -3.72124049e-01 -4.08041722e-01 1.85916623e+02 1.69595291e+00 1.53934198e+02 -6.98604145e+00 2.32582379e+00 9.87870345e+01 -10.8394 -3.8294 -0.0007 -0.0002 0.0017 4.6518 18.1473 26.5726 62.2224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6067 26.5450 62.1898 80.0962 95.7348 145.8327 166.5082 172.5206 188.4764 208.4374 224.0990 245.2527 272.8681 293.8621 307.4110 328.2566 335.2903 357.8397 370.9873 374.8231 407.4269 414.7185 443.5056 513.1163 569.8021 597.4557 655.9265 660.1134 684.5089 708.2762 756.3458 774.6474 792.0807 809.4147 825.1026 852.8236 908.1373 942.6984 970.7893 990.3587 999.7219 1013.0907 1018.7503 1027.4455 1041.5882 1043.4925 1066.4395 1106.5464 1165.6700 1175.0452 1188.8831 1218.9066 1233.7188 1261.2591 1294.6616 1332.5174 1335.4342 1371.4489 1373.7747 1431.2755 1458.6542 1469.9752 1561.3574 1602.0792 1628.3544 2867.8719 2997.6217 3045.8418 3058.5628 3154.6284 3165.7408 3175.1177 3190.1591 3604.9050 3644.1641 11.1811 7.9058 4.6525 5.2632 6.1443 2.7786 2.4008 2.9189 5.7965 5.6351 5.8592 2.4055 3.3749 3.7613 5.3427 6.4011 5.5457 7.3110 3.9836 6.4892 3.7719 3.9648 4.2471 3.4507 6.7838 6.5374 6.5627 7.2914 7.0807 4.4564 2.8954 1.5457 8.2364 4.2925 1.3166 3.9549 1.3588 1.8763 1.4417 1.2492 1.4063 1.3990 3.2429 5.7614 4.3603 3.0358 8.0394 1.6245 1.1616 1.0752 1.1850 1.6860 1.2690 1.3107 1.4590 1.3896 2.3404 1.2629 1.2769 1.9367 1.5235 1.3473 3.1349 3.5773 1.6286 1.0696 1.0599 1.0850 1.1006 1.0883 1.0911 1.0967 1.1018 1.0663 1.0663 0.0018 0.0033 0.0106 0.0199 0.0332 0.0348 0.0392 0.0512 0.1213 0.1442 0.1734 0.0852 0.1481 0.1914 0.2975 0.4064 0.3673 0.5516 0.3230 0.5371 0.3689 0.4018 0.4922 0.5353 1.2977 1.3749 1.6636 1.8720 1.9547 1.3172 0.9759 0.5465 3.0446 1.6569 0.5281 1.6947 0.6602 0.9824 0.8005 0.7219 0.8281 0.8460 1.9830 3.5834 2.7871 1.9476 5.3870 1.1720 0.9299 0.8747 0.9869 1.4759 1.1380 1.2285 1.4408 1.4537 2.4592 1.3995 1.4199 2.3375 1.9099 1.7153 4.5027 5.4096 2.5442 5.1832 5.6115 5.9307 6.0659 6.3814 6.4428 6.5140 6.6063 8.1640 8.3434 1.9978 2.5502 6.5941 0.5887 10.1343 21.2511 35.4843 14.5439 2.7121 1.3508 14.6830 35.8051 34.8423 52.5129 2.0017 31.5581 64.4610 94.1604 167.6646 66.9179 6.8620 4.7982 10.9888 20.2697 52.7214 45.3618 46.1059 52.7032 53.2637 99.8534 3.4130 100.7961 179.2471 66.3121 260.9113 41.4513 1.5367 3.6129 1.2862 198.8811 51.6945 1.4710 2.9550 8.0589 142.9451 42.0595 263.6560 23.4223 35.1326 0.5426 23.9260 304.4738 361.9144 18.2138 901.7405 1061.8848 20.9542 74.9890 311.8651 35.9537 32.6284 142.9050 49.0065 24.0828 459.6969 677.9496 9.5014 2.5060 1.0232 3.4418 0.9283 3.7436 7.6523 65.9182 80.8209 15 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.09 0.01 0.02 0.01 -0.04 0.01 -0.01 -0.09 -0.04 -0.17 -0.25 -0.31 0.18 0.29 0.18 0.38 0.12 0.03 -0.14 0.00 0.09 -0.32 -0.01 -0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.05 0.01 -0.01 0.08 0.00 -0.01 0.05 0.01 -0.01 0.08 0.01 0.05 -0.02 -0.04 -0.02 -0.01 0.00 0.00 0.01 0.00 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