Gaussian 09 GINC-KIMIK2080 CBGUSER 000125167 EM64L-G09RevD.01 18-Jul-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 202.0999999999999 0 1 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22697.inp" -scrdir="/scratch/" chk=000125167.chk nprocshared=4 mem=3GB #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 000125167 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 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 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 8 10 7 23 12 26 13 15 13 15 25 9 10 16 9 11 17 18 19 12 20 13 14 21 22 15 24 1.4377 1.4418 1.4254 0.9725 1.4167 0.9724 1.2188 1.2184 1.3656 1.3646 1.0137 1.5111 1.5228 1.0937 1.5224 1.4884 1.0967 1.0947 1.097 1.5229 1.0958 1.476 1.3366 1.0944 1.0943 1.4707 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 8 7 12 13 13 15 2 2 2 9 9 10 1 1 1 9 9 11 7 7 7 8 8 18 1 1 1 7 7 12 8 8 13 3 3 3 10 10 21 4 4 6 11 11 15 5 5 6 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 23 26 15 25 25 9 10 16 10 16 16 9 11 17 11 17 17 8 18 19 18 19 19 7 12 20 12 20 20 13 14 14 10 21 22 21 22 22 6 11 11 15 24 24 6 14 14 109.2089 107.3576 107.6808 111.3664 124.2999 124.3336 108.5251 109.6335 108.059 102.8601 113.3285 114.2462 106.6296 109.8275 106.8645 113.1319 110.5103 109.6494 102.0855 113.4902 109.7702 111.7482 111.1709 108.4988 106.3981 107.8495 106.8559 112.8643 112.3014 110.2176 123.0066 128.953 108.0404 108.6638 107.1525 108.8112 111.6576 111.6247 108.7938 128.7081 125.2066 106.0853 108.279 127.9267 123.7943 129.0744 124.6966 106.2289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 8 8 8 23 23 23 26 26 26 15 15 25 25 13 13 25 25 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 1 1 1 11 11 11 17 17 17 1 1 9 9 17 17 1 1 1 7 7 7 20 20 20 8 8 14 14 8 8 13 13 11 11 24 24 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 10 10 10 7 7 7 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 11 17 7 12 20 9 10 16 10 21 22 4 11 4 11 5 14 5 14 8 18 19 8 18 19 8 18 19 1 12 20 1 12 20 1 12 20 7 18 19 7 18 19 7 18 19 13 14 13 14 13 14 3 21 22 3 21 22 3 21 22 4 6 4 6 15 24 15 24 5 6 5 6 -13.2298 -136.1538 104.9763 -9.616 111.7343 -129.7808 -176.8132 -65.1739 59.9199 61.7388 -177.4687 -59.9963 179.8658 -0.0308 -0.0612 -179.9578 -179.9063 0.0328 0.0207 179.9598 80.9473 -39.4653 -161.0553 -35.1552 -155.5678 82.8422 -159.0163 80.5711 -41.0189 -86.8168 155.0936 29.76 28.4893 -89.6003 145.0661 151.7405 33.6508 -91.6827 30.5267 152.1465 -86.4661 151.3596 -87.0206 34.3668 -85.2584 36.3615 157.7489 -177.2752 2.6657 63.7225 -116.3367 -60.1328 119.808 62.2898 -55.6834 -177.7088 179.5263 61.5532 -60.4722 -54.0198 -171.993 65.9816 0.0664 179.9676 -179.8852 0.016 -179.9444 0.1068 0.0034 -179.9454 179.9208 -0.0217 -0.1278 179.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5812 LenP2D= 19912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.44D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00211 0.00405 0.00549 0.01026 0.01185 0.01466 0.01583 0.01778 0.02139 0.02147 0.03019 0.03362 0.04162 0.04324 0.04644 0.04946 0.05170 0.05276 0.05704 0.05832 0.06103 0.06501 0.06757 0.07395 0.07794 0.08366 0.08667 0.11557 0.12285 0.12941 0.13892 0.15102 0.15556 0.16147 0.16662 0.18053 0.20332 0.21028 0.21919 0.22568 0.23485 0.23817 0.24251 0.25509 0.26561 0.27956 0.29680 0.30656 0.32819 0.33112 0.33971 0.33986 0.34193 0.34267 0.34337 0.34401 0.34761 0.34892 0.36180 0.36838 0.38758 0.43331 0.43926 0.45139 0.45359 0.50143 0.51833 0.53589 0.58190 0.94541 0.99514 RFO step: Lambda=-4.48528338D-08. 1 2 0.00133370 0.00000092 0.00000116 0.00000091 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 A45 A46 A47 A48 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.80027 2.82952 2.78061 1.87176 2.76250 1.87638 2.37286 2.36819 2.66592 2.69389 1.92808 2.90800 2.93172 2.09595 2.93260 2.82204 2.09825 2.07868 2.08591 2.90273 2.09266 2.87093 2.57726 2.10108 2.08658 2.83889 2.05627 1.88805 1.91716 1.86997 1.94099 2.17249 2.16971 1.84615 1.95794 1.92905 1.81251 1.96258 1.95058 1.82965 1.91374 1.90215 2.01321 1.88694 1.91428 1.77604 1.94660 1.93220 1.95844 1.93273 1.91465 1.85578 1.86674 1.86865 1.99434 1.95355 1.91734 2.11317 2.27563 1.89425 1.93240 1.93765 1.84080 1.91775 1.93187 1.90206 2.20919 2.23199 1.84199 1.90558 2.23455 2.14298 2.18974 2.25149 1.84195 -0.44041 -2.61139 1.57623 0.04121 2.17894 -2.04977 -3.02815 -1.06344 1.12626 -0.86603 1.26903 -2.95649 -3.13765 -0.00265 0.00548 3.14048 3.14034 -0.00100 -0.00279 3.13907 1.43946 -0.65173 -2.78891 -0.62485 -2.71603 1.42997 -2.73662 1.45538 -0.68180 -1.60997 2.61830 0.42491 0.37554 -1.67938 2.41042 2.49536 0.44044 -1.75295 0.66150 2.74431 -1.39294 2.76788 -1.43250 0.71344 -1.36568 0.71713 2.86306 -3.08245 0.03955 1.14077 -2.02042 -0.99430 2.12769 0.97765 -1.16898 3.01260 3.02628 0.87966 -1.22195 -1.04463 3.09193 0.99032 -0.01678 3.13153 3.14056 0.00568 -3.13026 -0.00141 -0.00637 3.12248 -3.13659 0.00473 0.01694 -3.12492 0.00003 0.00000 0.00007 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00002 0.00021 0.00001 0.00010 0.00012 -0.00001 0.00003 0.00015 -0.00014 0.00000 -0.00011 -0.00028 -0.00002 0.00002 0.00001 -0.00008 -0.00002 0.00000 0.00008 0.00005 -0.00013 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00017 -0.00019 0.00001 -0.00010 0.00009 -0.00014 -0.00002 -0.00009 0.00000 0.00008 0.00015 -0.00003 -0.00010 -0.00016 -0.00003 0.00013 0.00016 -0.00006 0.00010 -0.00002 -0.00002 -0.00004 0.00003 -0.00006 -0.00006 0.00001 0.00026 0.00007 -0.00023 0.00012 -0.00012 0.00001 -0.00025 0.00000 0.00004 0.00012 0.00007 0.00002 -0.00014 0.00016 -0.00003 0.00002 -0.00024 0.00022 0.00002 -0.00002 -0.00001 0.00068 0.00078 0.00074 -0.00096 -0.00072 -0.00102 0.00123 0.00114 0.00126 0.00004 0.00002 0.00007 0.00005 0.00001 -0.00002 -0.00006 0.00000 -0.00002 0.00006 0.00005 -0.00059 -0.00059 -0.00068 -0.00051 -0.00051 -0.00060 -0.00074 -0.00073 -0.00083 0.00106 0.00103 0.00108 0.00090 0.00086 0.00091 0.00108 0.00104 0.00109 -0.00013 -0.00005 -0.00006 -0.00029 -0.00021 -0.00022 0.00001 0.00009 0.00008 -0.00087 -0.00081 -0.00075 -0.00069 -0.00103 -0.00097 0.00012 0.00021 0.00006 0.00015 0.00024 0.00009 0.00026 0.00035 0.00020 0.00000 0.00005 -0.00004 0.00000 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00007 0.00001 0.00010 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00009 -0.00005 -0.00002 -0.00001 0.00003 0.00007 -0.00004 -0.00013 0.00005 0.00001 0.00004 0.00009 0.00007 -0.00002 0.00001 -0.00006 -0.00007 -0.00004 0.00000 0.00010 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00003 -0.00006 0.00010 -0.00006 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00008 0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00007 -0.00004 0.00003 -0.00007 0.00004 0.00008 -0.00002 0.00004 -0.00008 -0.00012 -0.00018 0.00133 0.00141 0.00134 0.00015 0.00006 0.00009 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 -0.00004 -0.00004 -0.00003 -0.00008 -0.00011 -0.00006 0.00002 -0.00002 0.00003 0.00009 0.00005 0.00010 -0.00008 -0.00010 -0.00017 0.00007 0.00005 -0.00002 -0.00007 -0.00009 -0.00016 -0.00052 -0.00056 -0.00069 -0.00073 -0.00056 -0.00059 -0.00024 -0.00018 -0.00022 -0.00024 -0.00018 -0.00022 -0.00020 -0.00014 -0.00018 -0.00006 -0.00006 -0.00002 -0.00003 0.00007 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00026 0.00004 0.00031 0.00004 0.00012 0.00007 -0.00002 0.00004 0.00017 -0.00020 0.00000 -0.00009 -0.00027 -0.00003 -0.00004 0.00003 -0.00006 0.00000 0.00001 0.00007 0.00003 -0.00012 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00008 -0.00024 -0.00002 -0.00011 0.00012 -0.00006 -0.00006 -0.00021 0.00005 0.00010 0.00019 0.00006 -0.00003 -0.00019 -0.00002 0.00007 0.00009 -0.00009 0.00010 0.00008 0.00000 -0.00005 -0.00003 -0.00006 0.00000 -0.00002 0.00019 0.00017 -0.00030 0.00011 -0.00011 0.00000 -0.00020 -0.00004 0.00002 0.00004 0.00010 0.00008 -0.00015 0.00016 -0.00001 -0.00001 -0.00017 0.00018 0.00005 -0.00008 0.00003 0.00076 0.00076 0.00079 -0.00104 -0.00084 -0.00120 0.00256 0.00256 0.00260 0.00019 0.00008 0.00016 0.00005 0.00002 -0.00005 -0.00009 -0.00002 0.00000 0.00008 0.00010 -0.00054 -0.00052 -0.00061 -0.00047 -0.00046 -0.00054 -0.00078 -0.00077 -0.00085 0.00099 0.00091 0.00102 0.00092 0.00085 0.00095 0.00117 0.00110 0.00120 -0.00021 -0.00016 -0.00023 -0.00022 -0.00016 -0.00024 -0.00006 0.00000 -0.00008 -0.00139 -0.00138 -0.00144 -0.00142 -0.00158 -0.00157 -0.00013 0.00003 -0.00016 -0.00009 0.00007 -0.00012 0.00005 0.00021 0.00002 -0.00005 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00003 2.80053 2.82956 2.78092 1.87180 2.76262 1.87645 2.37284 2.36823 2.66609 2.69369 1.92808 2.90791 2.93145 2.09592 2.93255 2.82207 2.09820 2.07868 2.08592 2.90280 2.09269 2.87080 2.57726 2.10104 2.08656 2.83890 2.05626 1.88802 1.91708 1.86973 1.94097 2.17238 2.16984 1.84609 1.95788 1.92884 1.81256 1.96268 1.95077 1.82971 1.91371 1.90197 2.01319 1.88701 1.91437 1.77594 1.94670 1.93228 1.95844 1.93268 1.91462 1.85572 1.86674 1.86862 1.99453 1.95373 1.91705 2.11327 2.27552 1.89425 1.93220 1.93761 1.84082 1.91779 1.93198 1.90214 2.20904 2.23215 1.84197 1.90557 2.23438 2.14315 2.18979 2.25141 1.84198 -0.43964 -2.61063 1.57702 0.04017 2.17810 -2.05097 -3.02559 -1.06088 1.12886 -0.86584 1.26910 -2.95633 -3.13759 -0.00263 0.00543 3.14039 3.14031 -0.00100 -0.00271 3.13917 1.43892 -0.65225 -2.78952 -0.62532 -2.71649 1.42943 -2.73740 1.45461 -0.68266 -1.60898 2.61921 0.42592 0.37646 -1.67853 2.41136 2.49652 0.44153 -1.75175 0.66128 2.74415 -1.39318 2.76766 -1.43266 0.71320 -1.36574 0.71712 2.86298 -3.08384 0.03817 1.13933 -2.02184 -0.99589 2.12613 0.97752 -1.16895 3.01244 3.02620 0.87972 -1.22207 -1.04458 3.09213 0.99034 -0.01683 3.13152 3.14050 0.00565 -3.13026 -0.00145 -0.00635 3.12246 -3.13658 0.00472 0.01699 -3.12490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.006474 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 8 10 7 23 12 26 13 15 13 15 25 9 10 16 9 11 17 18 19 12 20 13 14 21 22 15 24 1.4818 1.4973 1.4714 0.9905 1.4619 0.9929 1.2557 1.2532 1.4107 1.4255 1.0203 1.5388 1.5514 1.1091 1.5519 1.4934 1.1103 1.1 1.1038 1.5361 1.1074 1.5192 1.3638 1.1118 1.1042 1.5023 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A45 A46 A47 A48 8 7 12 13 13 15 2 2 2 9 9 10 1 1 1 9 9 11 7 7 7 8 8 18 1 1 1 7 7 12 8 8 13 3 3 3 10 10 21 4 4 6 11 11 15 5 5 6 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 23 26 15 25 25 9 10 16 10 16 16 9 11 17 11 17 17 8 18 19 18 19 19 7 12 20 12 20 20 13 14 14 10 21 22 21 22 22 6 11 11 15 24 24 6 14 14 108.1772 109.8452 107.1413 111.2103 124.4742 124.3154 105.7768 112.1814 110.5264 103.849 112.4478 111.7599 104.8309 109.6492 108.9854 115.3484 108.1137 109.6802 101.7594 111.5321 110.7071 112.2105 110.7373 109.7014 106.3282 106.9565 107.0656 114.2671 111.9304 109.8556 121.0757 130.3841 108.5327 110.7181 111.019 105.4702 109.8787 110.6883 108.9802 126.5773 127.8835 105.538 109.1818 128.0305 122.7835 125.4631 129.0009 105.536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 8 8 8 23 23 23 26 26 26 15 15 25 25 13 13 25 25 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 1 1 1 11 11 11 17 17 17 1 1 9 9 17 17 1 1 1 7 7 7 20 20 20 8 8 14 14 8 8 13 13 11 11 24 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 8 8 8 10 10 10 7 7 7 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 11 17 7 12 20 9 10 16 10 21 22 4 11 4 11 5 14 5 14 8 18 19 8 18 19 8 18 19 1 12 20 1 12 20 1 12 20 7 18 19 7 18 19 7 18 19 13 14 13 14 13 14 3 21 22 3 21 22 3 21 22 4 6 4 6 15 24 15 24 5 6 5 -25.2334 -149.6219 90.3116 2.3609 124.8441 -117.443 -173.5001 -60.9305 64.5299 -49.6196 72.7098 -169.3942 -179.7739 -0.1517 0.3139 179.9361 179.9279 -0.0571 -0.1596 179.8553 82.4749 -37.3412 -159.7927 -35.8011 -155.6172 81.9313 -156.7968 83.3871 -39.0644 -92.2444 150.0175 24.3455 21.5168 -96.2213 138.1067 142.9734 25.2353 -100.4367 37.901 157.2372 -79.8097 158.5878 -82.076 40.8771 -78.2478 41.0884 164.0415 -176.6112 2.266 65.3612 -115.7616 -56.9694 121.9078 56.0151 -66.9776 172.6093 173.3933 50.4006 -70.0125 -59.853 177.1543 56.7412 -0.9612 179.4233 179.9408 0.3252 -179.3508 -0.0809 -0.365 178.9049 -179.7134 0.271 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0999999999999 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051507 0.000000 2.796365 4.766502 0.000000 4.389041 5.075576 6.768064 0.000000 5.197067 7.765937 6.204337 4.588263 0.000000 4.637403 6.478650 6.476363 2.330718 2.332931 0.000000 2.374336 1.425432 3.759186 4.705875 6.852764 5.761579 0.000000 1.437663 2.936023 4.042579 3.000067 4.860913 3.695737 2.358839 0.000000 2.374264 2.384081 4.327592 3.253393 5.752421 4.386459 1.511060 1.522352 0.000000 1.441806 2.410299 2.388976 5.239129 6.347339 5.746486 1.522821 2.347266 2.372044 0.000000 2.394547 4.396108 4.574300 2.395463 3.439658 2.271658 3.671469 1.488409 2.512611 3.522129 0.000000 2.396680 3.730306 1.416725 5.971868 6.257009 6.060743 2.537789 3.327768 3.180747 1.522897 4.069167 0.000000 3.799222 5.220445 5.994514 1.218810 3.440282 1.365647 4.626871 2.605236 3.211308 4.820853 1.475971 5.378247 0.000000 2.834246 5.426042 4.342712 3.443812 2.384803 2.268662 4.555891 2.550186 3.591322 4.025062 1.336638 4.199067 2.277502 0.000000 4.274307 6.653365 5.690660 3.439114 1.218374 1.364608 5.799684 3.741055 4.625353 5.439507 2.276536 5.538835 2.255009 1.470682 0.000000 3.316220 2.048109 4.043662 5.399176 7.520843 6.461943 1.093748 3.337259 2.188275 2.209805 4.506124 2.684467 5.371064 5.323766 6.508164 0.000000 2.045585 2.843025 4.828112 3.020057 5.435316 4.080432 2.815849 1.096690 2.165692 2.944079 2.125059 4.186409 2.899572 3.238994 4.296790 3.869663 0.000000 3.298653 2.549701 5.411797 2.878250 6.260706 4.544045 2.190982 2.179672 1.094718 3.339706 3.012690 4.239675 3.250872 4.254626 5.077028 2.711688 2.398588 0.000000 2.863382 3.314200 4.251249 3.421218 5.399464 4.187524 2.146621 2.174190 1.096964 2.796580 2.621948 3.062453 3.224045 3.461457 4.357586 2.422841 3.057643 1.778699 0.000000 2.048364 2.512344 2.604424 6.076134 7.156517 6.633535 2.187738 3.122374 3.289730 1.095788 4.371936 2.161800 5.694007 4.831741 6.284276 2.789870 3.433026 4.130141 3.849565 0.000000 2.637233 4.190483 2.029605 5.458586 5.540385 5.364760 2.826043 3.214051 2.970213 2.178780 3.618093 1.094388 4.803010 3.660436 4.852133 2.924111 4.233391 4.021092 2.504385 3.078722 0.000000 3.363954 3.936648 2.050448 6.758717 7.254417 7.003097 2.817153 4.201012 3.742189 2.178287 5.041166 1.094277 6.271945 5.244447 6.541913 2.551366 5.004988 4.703718 3.578641 2.559883 1.779536 0.000000 3.508375 0.972467 4.758365 6.034364 8.485387 7.345065 1.950550 3.715306 3.223480 2.600252 5.192425 3.818526 6.122604 6.114976 7.417506 2.279639 3.644051 3.485845 4.050702 2.340966 4.479572 3.832391 0.000000 2.676307 5.593995 3.592665 4.464874 2.765506 3.297474 4.667564 2.950659 4.013398 3.803684 2.171989 3.766253 3.332956 1.077355 2.255256 5.405358 3.686986 4.851186 3.879996 4.499110 3.343110 4.837989 6.145052 0.000000 5.636844 7.323426 7.462093 2.701463 2.706502 1.013684 6.644480 4.630446 5.213809 6.723602 3.254319 7.024718 2.110157 3.250962 2.109522 7.303762 4.935667 5.233405 4.976391 7.621198 6.283201 7.939522 8.219773 4.244296 0.000000 3.128405 4.749313 0.972406 7.367122 7.007816 7.225299 3.969126 4.485173 4.789011 2.551783 5.209130 1.946663 6.658822 5.070182 6.469282 4.252480 5.114052 5.831669 4.881376 2.340619 2.833387 2.288093 4.561189 4.313930 8.227284 0.000000 0.9676388 0.4006201 0.3011785 -14.05515 -10.03148 -10.02609 -9.97170 -9.96864 -9.96368 -9.95358 -9.93800 -9.92343 -9.91503 -1.01770 -0.99684 -0.98942 -0.96283 -0.95249 -0.91634 -0.77501 -0.73812 -0.71638 -0.64602 -0.62418 -0.58446 -0.57823 -0.55927 -0.53343 -0.50810 -0.47946 -0.46375 -0.45849 -0.45124 -0.44347 -0.42483 -0.41361 -0.40618 -0.39081 -0.38627 -0.37921 -0.37381 -0.36603 -0.34942 -0.33934 -0.31079 -0.29822 -0.28216 -0.27212 -0.26120 -0.24991 -0.24254 -0.23676 -0.22627 -0.20926 -0.12786 0.01293 0.02324 0.02705 0.03565 0.05301 0.06703 0.07213 0.08153 0.09532 0.10261 0.12471 0.12715 0.13488 0.13815 0.14679 0.15571 0.16662 0.18210 0.18648 0.19667 0.20483 0.21733 0.22542 0.24088 0.24535 0.24999 0.26128 0.27243 0.27921 0.29683 0.30738 0.31315 0.32415 0.33265 0.34085 0.34817 0.35706 0.36527 0.37442 0.37945 0.40118 0.40880 0.42552 0.42942 0.44068 0.44780 0.46429 0.48130 0.48265 0.48984 0.50245 0.50823 0.51777 0.54107 0.55783 0.57898 0.60217 0.62845 0.66481 0.66955 0.70140 0.72981 0.74212 0.76796 0.77322 0.79575 0.80656 0.81400 0.81995 0.83553 0.84464 0.85558 0.86775 0.88975 0.91784 0.94997 0.95719 0.96238 0.97418 0.98598 1.00662 1.01112 1.04103 1.05266 1.07735 1.08944 1.12239 1.16305 1.20458 1.22107 1.26652 1.31932 1.33118 1.37446 1.42474 1.64438 1.65647 1.69107 1.76361 1.84010 22.30862 22.44221 22.44845 22.53833 22.54292 22.60649 22.62475 22.66000 22.72904 31.45650 41.48045 41.51775 41.52701 41.53802 41.58050 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 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13232 0.85937 0.94329 0.90470 1.01149 1.16155 1.26875 0.20648 0.33852 0.41204 1.13229 0.85948 0.94300 0.91081 1.05440 1.19423 1.21718 0.25495 0.44005 0.41348 1.13229 0.85953 0.94609 0.89066 1.16891 1.12277 1.17533 0.36707 0.37097 0.35826 1.13246 0.85919 0.97510 0.84224 1.31612 1.07554 1.00697 0.42779 0.19425 0.34769 1.13248 0.85918 0.97888 0.83104 1.23474 1.15921 0.99889 0.33489 0.28657 0.34893 1.15906 0.83110 0.83406 0.66979 1.01411 1.00232 1.16045 0.18429 0.05319 0.44512 1.17435 0.81404 0.74527 0.54924 0.90853 0.81815 0.86351 0.16007 0.03514 0.10753 1.17433 0.81398 0.74397 0.58013 0.85362 0.81638 0.93241 0.00182 0.06359 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-0.5721 -32.1352 -2.2984 4.0253 -778.4223 -505.6720 -223.0837 -32.1531 -17.7717 -1.0775 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 0 202.0999999999999 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234937 0.000000 2.816234 4.946644 0.000000 4.512575 4.973944 7.115496 0.000000 5.370572 7.954277 6.821870 4.704029 0.000000 4.740096 6.493283 6.936690 2.382876 2.382361 0.000000 2.440276 1.471437 3.866831 4.790268 7.124574 5.914112 0.000000 1.481840 2.972495 4.186563 3.074682 4.991944 3.752081 2.397857 0.000000 2.404450 2.400932 4.467127 3.369734 5.932629 4.502651 1.538848 1.551863 0.000000 1.497320 2.509116 2.466832 5.395124 6.718809 5.982657 1.551401 2.412913 2.432652 0.000000 2.431915 4.423978 4.859923 2.495505 3.552338 2.333777 3.761775 1.493361 2.573468 3.669024 0.000000 2.437826 3.823705 1.461852 6.368303 6.928572 6.589653 2.593287 3.507293 3.339855 1.536057 4.423140 0.000000 3.869277 5.158766 6.346118 1.255663 3.542326 1.410746 4.707979 2.623034 3.285323 4.975869 1.519229 5.791310 0.000000 2.897712 5.547294 4.741645 3.554747 2.489365 2.331570 4.717270 2.594094 3.682735 4.260151 1.363827 4.666533 2.342052 0.000000 4.369429 6.758104 6.170026 3.552108 1.253194 1.425546 5.990907 3.809917 4.752681 5.710081 2.337353 6.090318 2.340422 1.502275 0.000000 3.342230 2.130679 4.106186 5.530105 7.818170 6.654910 1.109130 3.378475 2.213970 2.216485 4.611566 2.672194 5.492096 5.492846 6.725458 0.000000 2.121151 2.748528 4.904112 3.043549 5.567611 4.117567 2.760961 1.110348 2.170850 2.911920 2.140054 4.262558 2.886765 3.299697 4.369508 3.837002 0.000000 3.359716 2.497233 5.549639 2.934248 6.375595 4.595331 2.195578 2.215583 1.099990 3.387886 3.045654 4.382519 3.266192 4.311285 5.153792 2.730302 2.424911 0.000000 2.825973 3.352686 4.394868 3.662025 5.632830 4.406974 2.188078 2.199945 1.103816 2.861940 2.728951 3.262998 3.409722 3.576680 4.547171 2.451184 3.083630 1.801954 0.000000 2.107479 2.591205 2.725003 6.099148 7.467677 6.762347 2.217302 3.113822 3.319200 1.107386 4.429349 2.177447 5.731705 5.003906 6.475833 2.854098 3.284831 4.133316 3.909726 0.000000 2.738518 4.203575 2.130529 6.016077 6.441410 6.116818 2.778428 3.485354 3.102103 2.181080 4.150920 1.111842 5.409526 4.338241 5.636155 2.705208 4.425069 4.136964 2.667479 3.098177 0.000000 3.411095 4.027087 2.053607 7.225061 8.014479 7.617505 2.939628 4.408116 3.999722 2.185647 5.441471 1.104171 6.754522 5.758534 7.171289 2.671748 5.062643 4.939839 3.942862 2.504438 1.803873 0.000000 3.698025 0.990490 4.964116 5.940388 8.730466 7.391106 2.033653 3.755575 3.279955 2.712854 5.242604 3.917383 6.081744 6.275966 7.563977 2.437134 3.513127 3.469413 4.149147 2.438062 4.494185 3.900065 0.000000 2.750610 5.796615 4.019266 4.589831 2.880786 3.369420 4.864378 3.014836 4.115171 4.077663 2.207399 4.242869 3.407929 1.088130 2.282782 5.595885 3.776298 4.927203 3.967605 4.748362 4.006529 5.344577 6.398686 0.000000 5.745572 7.314946 7.944111 2.741639 2.733616 1.020295 6.797992 4.692091 5.337563 6.962953 3.324054 7.574357 2.158861 3.319558 2.170968 7.506591 4.972431 5.288862 5.218211 7.744861 7.058568 8.588248 8.240042 4.321496 0.000000 2.325835 5.024803 0.992937 6.567342 5.963535 6.191063 3.986152 3.714544 4.304366 2.545294 4.189302 1.994630 5.699797 3.923888 5.345918 4.442196 4.435586 5.386111 4.268523 2.872695 2.455350 2.866383 5.174204 3.128101 7.200489 0.000000 0.9382738 0.3679320 0.2777798 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5772 LenP2D= 19634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.58D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.117455848580 -779.214514226516 -0.097058377936 -779.353235064324 -0.138720837808 -778.719026712322 0.634208352002 -779.376693301137 -0.657666588815 -779.436853838705 -0.060160537567 -779.438263347360 -0.001409508656 -779.438467148966 -0.000203801605 -779.438486912186 -0.000019763220 -779.438488145216 -0.000001233030 -779.438740021026 -0.000251875810 -779.438740139616 -0.000000118589 -779.438740203611 -0.000000063995 -779.438740323206 -0.000000119594 -779.438740342385 -0.000000019179 -779.438740343391 -0.000000001007 -779.438740343550 -0.000000000158 -779.438740343561 -0.000000000012 -779.438740343585 -0.000000000024 -779.438740344 19 7.774828081683e+02 -3.897530344414e+03 1.305138083197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86420487e+00 4.06411504e-01 -5.57089118e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004664631 -0.016655419 0.016861984 0.003033477 0.027011625 0.015045231 0.014937893 -0.031080858 0.001378415 0.001673794 0.061512108 -0.008472363 0.046785901 -0.039566986 -0.005297939 0.044813899 0.022331423 -0.012960323 -0.003891977 -0.002668232 -0.008335281 0.019053586 0.008933922 0.004936067 0.003485937 0.009909336 -0.009971499 -0.002804953 -0.006728655 -0.016426740 -0.023930423 0.002437551 0.006264354 -0.005628975 0.008933451 -0.004168238 -0.021422177 -0.014620336 0.008493417 -0.010714807 -0.017742195 0.004090925 -0.031549749 -0.014297777 0.008410313 -0.002025306 -0.006031685 -0.011635480 0.001504663 0.009431588 0.003430223 -0.001522994 0.003485409 -0.000525369 0.002095620 -0.001809640 -0.003839959 -0.008869554 -0.000890198 0.003985756 0.004600799 0.000549295 -0.001726912 -0.010179857 0.006709003 -0.009602308 -0.015562405 0.001016795 0.007309700 -0.003029291 -0.006853752 0.002051073 0.005056259 0.002398648 -0.001271543 -0.010573987 -0.005714421 0.011976498 0.061512108 0.015487859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.470164527977 -779.470207791025 -0.000043263047 -779.470207071948 0.000000719077 -779.470208076912 -0.000001004964 -779.470208184564 -0.000000107652 -779.470208235810 -0.000000051246 -779.470208238455 -0.000000002645 -779.470208238742 -0.000000000287 -779.470208238854 -0.000000000113 -779.470208238780 0.000000000075 -779.470208239 10 7.760187536725e+02 -3.840482209626e+03 1.277355945405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790062 -18.787248 -18.784435 -18.783761 -18.765223 -14.062091 -10.045514 -10.042910 -9.985397 -9.984171 -9.972926 -9.962190 -9.960304 -9.947502 -9.926553 -1.000694 -0.984412 -0.971923 -0.947520 -0.931338 -0.896024 -0.773989 -0.736274 -0.714291 -0.649880 -0.619284 -0.583051 -0.571249 -0.554049 -0.531844 -0.502995 -0.472015 -0.468201 -0.459171 -0.443794 -0.430028 -0.422650 -0.419231 -0.399876 -0.395591 -0.385771 -0.376721 -0.371122 -0.364385 -0.356322 -0.342090 -0.322985 -0.302245 -0.285433 -0.276607 -0.266303 -0.259936 -0.245959 -0.240754 -0.234556 -0.220685 -0.143577 -0.013478 0.001576 0.010498 0.021138 0.052663 0.059733 0.065692 0.071239 0.079777 0.093925 0.106184 0.116354 0.117871 0.132990 0.136167 0.137807 0.145073 0.162472 0.171012 0.177792 0.184965 0.193407 0.210364 0.216859 0.227589 0.228532 0.241974 0.257401 0.269564 0.271330 0.289778 0.300240 0.303537 0.315737 0.322177 0.333968 0.343819 0.347777 0.357698 0.364136 0.372884 0.387482 0.399825 0.408170 0.417376 0.420402 0.443389 0.450225 0.460874 0.469986 0.480237 0.500871 0.507806 0.511276 0.546690 0.566662 0.601957 0.625198 0.639680 0.664465 0.684743 0.716988 0.729471 0.747343 0.749434 0.776766 0.785348 0.795171 0.809811 0.822734 0.837526 0.848276 0.870335 0.881438 0.897763 0.929833 0.947974 0.961800 0.974920 0.980250 0.997306 1.012174 1.039330 1.055606 1.066531 1.071470 1.109412 1.131360 1.170230 1.216690 1.241053 1.284224 1.305430 1.356564 1.398706 1.635634 1.645040 1.677547 1.720640 1.817582 22.291800 22.424551 22.439808 22.506416 22.528329 22.585363 22.612205 22.635448 22.690161 31.443499 41.474077 41.497453 41.508664 41.523922 41.554007 29.117548 29.116971 29.117075 29.118212 29.118861 22.043766 15.956620 15.957630 15.958343 15.959608 15.957956 15.952931 15.958852 15.953271 15.955307 2.426602 2.668789 2.295758 2.568947 2.582661 2.161468 1.709646 1.741202 1.640937 1.778962 1.873025 1.576454 1.589050 1.607569 1.526274 1.455449 1.457242 1.283373 1.673506 1.341568 1.445926 1.632315 1.647317 1.693096 1.920842 2.083260 1.588804 1.670034 1.720188 1.407188 1.397769 2.137271 2.144796 2.136821 1.915827 1.753857 2.342673 2.246657 2.234345 2.417131 2.271827 1.984391 2.258387 1.901009 1.874600 1.651554 1.624495 1.672281 1.777825 1.665804 1.255092 1.457107 1.654602 1.503389 1.274407 1.580448 1.613736 1.589094 1.605471 1.664346 2.071351 1.798914 1.568411 1.723545 1.982704 2.032918 1.980570 1.608897 1.307806 1.322670 2.138199 1.365983 1.744615 1.737976 2.239073 1.922010 1.781838 1.663455 2.285786 1.835284 1.761623 2.314747 1.957439 1.975510 1.833140 2.039471 2.022714 2.198196 1.889860 2.825911 2.507437 2.074533 1.960605 2.414283 1.929477 1.989909 2.178913 2.160490 2.278672 2.493966 2.578933 2.334888 2.391930 2.473369 2.682164 2.632134 2.571044 2.671734 2.691526 2.634080 2.973010 2.868701 2.830902 2.746841 2.924222 2.853281 2.872720 2.914565 3.071489 2.989340 2.896598 2.842582 2.959850 2.974264 2.786585 2.888298 2.708682 2.812807 2.785689 2.838867 2.718026 2.915565 3.074965 2.789760 3.135315 3.497345 3.037486 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5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13241 0.85933 0.94363 0.93018 0.97644 1.11424 1.30967 0.22703 0.36917 0.45703 1.13236 0.85944 0.94537 0.92449 1.07709 1.15717 1.19999 0.29737 0.43600 0.41639 1.13236 0.85948 0.94833 0.90419 1.13036 1.08630 1.21847 0.34442 0.38298 0.42755 1.13255 0.85911 0.98058 0.85601 1.31933 1.05001 0.99427 0.43742 0.20513 0.35648 1.13257 0.85910 0.98351 0.84688 1.19091 1.18391 0.98571 0.31893 0.32478 0.35529 1.15917 0.83110 0.82979 0.71369 0.99118 0.97455 1.15365 0.18799 0.10338 0.46879 1.17446 0.81407 0.74266 0.57558 0.90204 0.78984 0.85057 0.15457 0.02836 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-0.190897 -0.181588 -0.413296 -0.140929 -0.081741 -0.509732 -0.094517 0.295126 -0.332275 0.085489 -0.432542 0.163351 0.230508 0.266513 0.292765 0.234656 0.251245 0.197763 0.214025 0.342783 0.294064 0.353658 0.354804 0.00000 -1.02985328e+00 6.39129404e-01 -4.59332320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6176 1.6245 -1.1675 3.2945 -81.9172 -109.4039 -84.7099 -1.6513 1.2963 -0.9490 10.0931 -17.3936 7.3005 -1.6513 1.2963 -0.9490 -38.5981 1.4478 1.5617 18.7765 89.0192 -0.5471 4.2574 4.1090 7.0694 -2.8149 -2990.9964 -1422.8306 -214.3334 30.3209 -89.1933 -136.2093 -31.7749 -47.1653 1.2773 -976.7344 -551.1319 -232.1938 13.6319 -25.8853 -16.8435 0 -779.4702082 5.648E-9 2.535E-5 7.5039855,-12.9317117,5.4277263,-1.2277339,0.9637366,-0.7055624 C01 [X(C9H11N1O5)] -1.0298533 0.6391294 -0.4593323 @ -0.000012552 -0.000038992 0.000007704 -0.000025201 0.000081590 0.000003959 -0.000036907 -0.000038250 0.000002633 0.000018941 -0.000018812 -0.000000511 -0.000000881 -0.000024019 0.000000015 0.000035466 -0.000073374 0.000004050 0.000056943 -0.000087706 -0.000014749 -0.000001534 0.000051181 -0.000017457 -0.000011361 -0.000012471 0.000001540 -0.000007702 0.000046929 -0.000014046 0.000025430 -0.000007118 -0.000003379 -0.000013035 0.000028560 -0.000019342 -0.000061467 0.000008862 -0.000001268 0.000000442 -0.000006967 0.000003171 -0.000007638 0.000065834 -0.000005192 0.000007741 0.000023279 0.000002857 0.000004064 -0.000013082 0.000000626 0.000006749 0.000002154 0.000002540 0.000010792 0.000003211 0.000001507 -0.000003128 0.000001569 0.000000543 0.000000685 0.000006569 0.000004400 0.000003592 -0.000001697 0.000004512 0.000002446 -0.000014276 0.000029877 -0.000007368 -0.000001612 0.000001362 -0.000000442 -0.000003500 -0.000002894 0.000015922 0.000022137 0.000007540 202.0999999999999 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000125167 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12610.inp" -scrdir="/scratch/" chk=000125167-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 000125167 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 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 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| 0.000129 0.000040 0.040228 0.014514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.725643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.6372893727 172 404 172 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234937 0.000000 2.816234 4.946645 0.000000 4.512576 4.973944 7.115497 0.000000 5.370572 7.954277 6.821869 4.704028 0.000000 4.740096 6.493283 6.936690 2.382877 2.382360 0.000000 2.440276 1.471438 3.866831 4.790268 7.124573 5.914112 0.000000 1.481841 2.972496 4.186564 3.074681 4.991944 3.752081 2.397857 0.000000 2.404451 2.400933 4.467127 3.369734 5.932629 4.502651 1.538848 1.551863 0.000000 1.497320 2.509116 2.466833 5.395124 6.718809 5.982657 1.551400 2.412913 2.432652 0.000000 2.431916 4.423979 4.859923 2.495505 3.552337 2.333776 3.761776 1.493361 2.573469 3.669024 0.000000 2.437825 3.823705 1.461852 6.368303 6.928571 6.589653 2.593287 3.507294 3.339855 1.536058 4.423141 0.000000 3.869278 5.158767 6.346118 1.255663 3.542325 1.410746 4.707979 2.623034 3.285324 4.975869 1.519229 5.791311 0.000000 2.897712 5.547295 4.741645 3.554746 2.489365 2.331570 4.717270 2.594094 3.682734 4.260152 1.363826 4.666533 2.342051 0.000000 4.369429 6.758105 6.170027 3.552107 1.253194 1.425546 5.990907 3.809917 4.752681 5.710081 2.337352 6.090318 2.340421 1.502275 0.000000 3.342230 2.130680 4.106186 5.530105 7.818170 6.654910 1.109130 3.378475 2.213970 2.216485 4.611567 2.672194 5.492096 5.492846 6.725458 0.000000 2.121151 2.748529 4.904112 3.043549 5.567610 4.117567 2.760961 1.110348 2.170851 2.911921 2.140054 4.262559 2.886766 3.299697 4.369508 3.837003 0.000000 3.359717 2.497234 5.549640 2.934248 6.375595 4.595331 2.195578 2.215584 1.099990 3.387886 3.045655 4.382519 3.266193 4.311285 5.153792 2.730303 2.424912 0.000000 2.825973 3.352687 4.394869 3.662025 5.632829 4.406974 2.188078 2.199945 1.103816 2.861941 2.728951 3.262998 3.409722 3.576679 4.547171 2.451185 3.083630 1.801955 0.000000 2.107479 2.591205 2.725003 6.099148 7.467676 6.762347 2.217302 3.113823 3.319201 1.107386 4.429350 2.177447 5.731705 5.003907 6.475833 2.854098 3.284831 4.133316 3.909726 0.000000 2.738517 4.203576 2.130530 6.016076 6.441409 6.116818 2.778428 3.485354 3.102103 2.181080 4.150920 1.111842 5.409526 4.338241 5.636154 2.705208 4.425069 4.136964 2.667478 3.098177 0.000000 3.411095 4.027087 2.053607 7.225061 8.014479 7.617505 2.939628 4.408117 3.999722 2.185646 5.441472 1.104171 6.754522 5.758534 7.171289 2.671747 5.062643 4.939839 3.942863 2.504437 1.803874 0.000000 3.698025 0.990490 4.964116 5.940388 8.730466 7.391106 2.033653 3.755575 3.279955 2.712853 5.242604 3.917384 6.081745 6.275966 7.563977 2.437135 3.513127 3.469414 4.149148 2.438062 4.494185 3.900065 0.000000 2.750610 5.796615 4.019266 4.589830 2.880786 3.369419 4.864377 3.014835 4.115171 4.077663 2.207398 4.242869 3.407928 1.088130 2.282782 5.595885 3.776298 4.927204 3.967605 4.748362 4.006529 5.344577 6.398685 0.000000 5.745573 7.314946 7.944111 2.741639 2.733615 1.020294 6.797991 4.692090 5.337563 6.962953 3.324053 7.574358 2.158861 3.319557 2.170968 7.506591 4.972431 5.288863 5.218210 7.744861 7.058568 8.588248 8.240042 4.321495 0.000000 2.325834 5.024804 0.992938 6.567342 5.963534 6.191063 3.986152 3.714545 4.304367 2.545295 4.189302 1.994630 5.699797 3.923888 5.345918 4.442196 4.435586 5.386112 4.268523 2.872696 2.455350 2.866383 5.174205 3.128101 7.200489 0.000000 C9H11NO5 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 0 202.0999999999999 AuxInfo=1/0/N:14,9,12,11,7,8,10,15,13,6,3,2,5,4,1/CRV:1.3,4.3,8.3,9.3,13.1,14.1/rA:26OOOO1O1NCCCCC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s1;s7s8;s1s7;s8;s3s10;s4s6s11;s11;s5s6s14;s7;s8;s9;s9;s10;s12;s12;s2;s14;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9382737 0.3679320 0.2777798 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= 6328 NPrTT= 32733 LenC2= 5772 LenP2D= 19634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.58D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.157050397338 -779.238633747629 -0.081583350292 -779.368382369841 -0.129748622212 -778.540762322628 0.827620047213 -779.387882960089 -0.847120637461 -779.468394735822 -0.080511775733 -779.469870650257 -0.001475914435 -779.470065106072 -0.000194455815 -779.470092005447 -0.000026899374 -779.470101578218 -0.000009572771 -779.470237983057 -0.000136404839 -779.470238109990 -0.000000126933 -779.470238103322 0.000000006669 -779.470238198571 -0.000000095249 -779.470238209120 -0.000000010549 -779.470238209392 -0.000000000272 -779.470238209523 -0.000000000131 -779.470238209565 -0.000000000043 -779.470238209552 0.000000000013 -779.470238210 19 7.760186029697e+02 -3.840481784356e+03 1.277355653804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.91D+02 1.08D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 7.40D+01 1.97D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 3.21D-01 8.72D-02. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 2.43D-04 1.56D-03. 62 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 6.72D-08 3.71D-05. 6 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 4.38D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.12D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.854 16.975 133.960 2.379 -1.348 73.527 233.238 74.630 327.789 6.972 -3.768 121.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.800S 2017-07-18T09:49:03.000+02:00 -18.79008 -18.78725 -18.78444 -18.78376 -18.76522 -14.06209 -10.04551 -10.04291 -9.98540 -9.98417 -9.97293 -9.96219 -9.96031 -9.94751 -9.92655 -1.00070 -0.98441 -0.97193 -0.94752 -0.93134 -0.89603 -0.77399 -0.73628 -0.71429 -0.64988 -0.61929 -0.58305 -0.57125 -0.55405 -0.53185 -0.50300 -0.47202 -0.46820 -0.45917 -0.44380 -0.43003 -0.42265 -0.41923 -0.39988 -0.39559 -0.38577 -0.37672 -0.37112 -0.36439 -0.35632 -0.34209 -0.32299 -0.30225 -0.28544 -0.27661 -0.26630 -0.25994 -0.24596 -0.24076 -0.23456 -0.22069 -0.14358 -0.01348 0.00157 0.01049 0.02113 0.05266 0.05973 0.06569 0.07123 0.07978 0.09392 0.10617 0.11635 0.11786 0.13299 0.13617 0.13781 0.14507 0.16246 0.17101 0.17779 0.18495 0.19340 0.21035 0.21686 0.22758 0.22853 0.24194 0.25738 0.26954 0.27131 0.28976 0.30022 0.30353 0.31575 0.32216 0.33397 0.34382 0.34777 0.35769 0.36414 0.37287 0.38746 0.39981 0.40817 0.41738 0.42040 0.44339 0.45022 0.46087 0.46999 0.48023 0.50087 0.50780 0.51126 0.54669 0.56665 0.60196 0.62520 0.63967 0.66447 0.68474 0.71698 0.72947 0.74734 0.74944 0.77676 0.78534 0.79516 0.80980 0.82273 0.83752 0.84827 0.87033 0.88144 0.89776 0.92983 0.94797 0.96180 0.97492 0.98026 0.99730 1.01217 1.03932 1.05560 1.06653 1.07146 1.10940 1.13135 1.17023 1.21669 1.24103 1.28421 1.30543 1.35656 1.39869 1.63564 1.64504 1.67755 1.72064 1.81757 22.29180 22.42455 22.43980 22.50641 22.52833 22.58536 22.61220 22.63545 22.69016 31.44350 41.47408 41.49745 41.50866 41.52392 41.55399 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 O O O O O N C C C C C C C C C H H H H H H H H H H H -0.319024 -0.445690 -0.434451 -0.190904 -0.181582 -0.413296 -0.140843 -0.081769 -0.509810 -0.094674 0.295142 -0.332258 0.085503 -0.432543 0.163324 0.230516 0.266482 0.292778 0.234670 0.251285 0.197770 0.214021 0.342784 0.294092 0.353659 0.354818 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 O O O O O N C C C C C C C C C -0.319024 -0.102906 -0.079633 -0.190904 -0.181582 -0.059637 0.089673 0.184713 0.017639 0.156611 0.295142 0.079532 0.085503 -0.138451 0.163324 0.00000 -1.01694237e+00 -6.74383022e-01 4.37282785e-01 1.47854468e+02 1.69751693e+01 1.33960172e+02 2.37900106e+00 -1.34843686e+00 7.35273155e+01 -5.4097 -0.0010 -0.0010 -0.0003 4.9149 10.2012 28.4327 41.1360 81.1618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2188 40.9168 81.1516 93.8480 110.4200 147.1737 167.4451 170.7210 235.0395 267.0762 278.2145 319.6317 335.8732 390.9612 411.0511 457.2208 469.7736 506.9285 550.4206 587.8758 614.1826 632.5163 661.0896 695.7440 724.2103 754.3637 804.3215 816.8492 864.9307 884.9720 907.6519 914.5356 944.2931 966.6268 993.4835 1012.0752 1036.4894 1056.5250 1079.6312 1088.8267 1150.7493 1157.0735 1173.7562 1183.6769 1211.4219 1232.5467 1260.0737 1271.5951 1281.8965 1296.1947 1300.9526 1307.1047 1327.9272 1355.2885 1360.3880 1384.9413 1449.6066 1462.0502 1638.9380 1649.7847 1678.3896 2952.2951 2970.8413 2985.5488 3010.1362 3036.8089 3066.0752 3124.0841 3235.9839 3537.1547 3564.8119 3587.7455 7.9146 7.2725 4.1810 6.3077 3.1209 5.4176 7.4308 6.2927 5.3929 2.2381 1.6367 3.8629 4.0917 7.4385 4.6226 1.4323 2.0039 3.0713 3.8629 4.6175 1.1103 8.1922 5.3562 4.7954 4.3275 7.2222 3.6368 3.9959 2.1377 2.0125 3.3258 3.1971 2.2620 3.0019 2.8874 3.2139 2.2702 3.2146 3.7826 2.3260 1.2808 1.2608 1.3018 1.5423 2.2409 1.3458 1.2335 1.3252 2.8672 1.7636 1.6363 1.3866 1.3226 1.5370 1.8488 1.2731 1.0945 1.0907 8.7695 8.2790 11.8052 1.0677 1.0821 1.0856 1.0854 1.0645 1.0959 1.1023 1.0993 1.0653 1.0664 1.0806 0.0037 0.0072 0.0162 0.0327 0.0224 0.0691 0.1228 0.1081 0.1755 0.0941 0.0746 0.2325 0.2720 0.6699 0.4602 0.1764 0.2606 0.4650 0.6895 0.9402 0.2468 1.9310 1.3792 1.3677 1.3373 2.4215 1.3862 1.5709 0.9422 0.9286 1.6143 1.5754 1.1884 1.6526 1.6791 1.9396 1.4369 2.1142 2.5977 1.6247 0.9993 0.9945 1.0567 1.2732 1.9376 1.2046 1.1540 1.2625 2.7760 1.7458 1.6317 1.3958 1.3742 1.6633 2.0159 1.4388 1.3551 1.3736 13.8787 13.2765 19.5934 5.4829 5.6268 5.7010 5.7942 5.7839 6.0702 6.3388 6.7822 7.8530 7.9841 8.1950 0.6792 0.3208 3.4793 0.9695 3.0736 3.4399 2.3995 5.1955 1.1758 85.8341 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