Gaussian 09 GINC-KIMIK2105 CBGUSER 000116138 EM64L-G09RevD.01 29-Aug-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 369.0698699999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2930.inp" -scrdir="/scratch/" chk=000116138.chk nprocshared=8 mem=21GB #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 000116138 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 34 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 8 33 12 17 34 12 14 25 8 9 10 8 11 12 15 16 13 21 13 22 17 23 24 18 26 19 27 28 29 20 30 20 31 32 2.0783 1.3657 0.9696 1.2426 1.4217 0.9725 1.3987 1.4453 1.0145 1.3962 1.4468 1.396 1.3948 1.3948 1.4566 1.3948 1.3948 1.3949 1.0887 1.3948 1.087 1.5178 1.095 1.0946 1.3949 1.0874 1.3949 1.0875 1.0939 1.0948 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 8 17 12 12 14 8 8 9 8 8 11 2 2 6 6 6 15 6 6 13 7 7 13 3 3 5 1 1 10 5 5 5 17 17 23 9 9 18 9 9 19 4 4 4 14 14 28 15 15 20 16 16 20 18 18 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 33 34 14 25 25 9 10 10 11 12 12 6 7 7 15 16 16 13 21 21 13 22 22 5 7 7 10 11 11 17 23 24 23 24 24 18 26 26 19 27 27 14 28 29 28 29 29 20 30 30 20 31 31 19 32 32 111.0679 107.4298 123.4753 120.1077 116.3026 121.0007 119.8222 119.1769 120.0132 120.9742 119.0123 120.258 119.6647 120.0772 120.0152 119.9847 120.0001 120.0953 119.7577 120.1471 119.9948 121.1928 118.7803 122.6631 120.4154 116.9122 119.997 120.0057 119.9973 111.5595 106.488 109.3242 110.3184 110.3 108.7417 119.997 120.9467 119.0563 119.9988 120.9526 119.0486 109.3987 108.1207 108.4472 110.501 111.7838 108.4952 120.0052 120.0056 119.9892 120.0044 120.0056 119.99 119.9945 119.9967 120.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 33 33 34 34 34 14 14 25 25 12 12 12 25 25 25 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 16 16 6 6 15 15 6 6 21 21 7 7 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 15 15 30 30 16 16 31 31 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 17 17 17 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 14 28 29 3 7 3 7 17 23 24 17 23 24 2 7 2 7 15 16 15 16 13 21 13 21 2 6 2 6 13 22 13 22 3 5 3 5 18 26 18 26 19 27 19 27 1 11 1 11 1 10 1 10 4 28 29 4 28 29 4 28 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 171.048 -8.8948 59.449 179.841 -62.706 0.0025 -178.8912 175.9647 -2.929 -90.004 149.5773 32.2625 93.8923 -26.5264 -143.8412 0.218 -179.8395 -179.9431 -0.0006 -90.1587 89.7525 90.0013 -90.0874 0.0053 -179.9658 179.8471 -0.124 179.9432 0.0003 0.1255 -179.8173 -0.0048 177.9107 179.8164 -2.2681 -29.0993 149.8207 151.0812 -29.9988 179.9023 -0.0554 -0.0089 -179.9666 -179.8979 0.0498 0.0134 179.961 179.9823 -0.0098 -0.0467 179.9612 -179.9826 0.0095 2.0519 -177.956 -61.5081 179.5647 58.6242 56.6374 -62.2898 176.7697 176.7883 57.8611 -63.0794 0.0 -179.9852 179.9585 -0.0267 -0.009 179.9761 -179.9576 0.0275 0.0045 -179.9912 179.9897 -0.006 0.0 179.9957 -179.985 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9491 LenP2D= 30695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.09D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00274 0.00694 0.00826 0.01096 0.01384 0.01649 0.01878 0.01921 0.02016 0.02063 0.02083 0.02147 0.02149 0.02156 0.02157 0.02158 0.02161 0.02163 0.02165 0.02169 0.02196 0.02214 0.02366 0.02462 0.04179 0.04366 0.05008 0.05577 0.06002 0.08887 0.09517 0.11578 0.12844 0.14016 0.14714 0.15671 0.15961 0.15994 0.16000 0.16004 0.16009 0.16151 0.16304 0.16370 0.18974 0.20861 0.21740 0.22011 0.22076 0.22212 0.23354 0.23608 0.23728 0.24522 0.24995 0.25085 0.25282 0.27656 0.30326 0.30858 0.34067 0.34237 0.34303 0.34367 0.34418 0.34877 0.35073 0.35157 0.35259 0.35265 0.35287 0.35570 0.36258 0.38250 0.39470 0.41633 0.42199 0.42222 0.42819 0.43385 0.45111 0.45735 0.45867 0.46072 0.46389 0.46474 0.46550 0.46933 0.48002 0.49290 0.51242 0.52811 0.58983 0.80647 1.10701 RFO step: Lambda=-2.09548518D-07. 1 2 3 0.00180009 0.00000220 0.00000000 0.00000141 0.00000051 0.00000051 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 R28 R29 R30 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D75 D76 D77 D78 D79 D80 4.07163 2.59432 1.97629 2.45723 2.77758 1.87105 2.59468 2.79192 1.92545 2.71580 2.81998 2.67550 2.72312 2.68747 2.81317 2.69088 2.68871 2.67077 2.06666 2.64608 2.06792 2.91448 2.08607 2.08736 2.66534 2.07188 2.66639 2.06346 2.08364 2.09283 2.67222 2.07056 2.67193 2.07066 2.07060 1.86570 1.90147 2.12545 2.09409 2.06227 2.14246 2.05748 2.08323 2.08797 2.05886 2.13636 2.07558 2.10587 2.10162 2.08839 2.13117 2.06328 2.12142 2.07150 2.08986 2.08887 2.11858 2.07573 2.07967 2.10419 2.09932 2.08703 2.08716 2.10889 1.96702 1.88172 1.89292 1.90844 1.90637 1.90653 2.11316 2.08867 2.08082 2.10535 2.08458 2.09324 1.95281 1.83555 1.95025 1.90461 1.91834 1.89954 2.09675 2.08944 2.09694 2.10464 2.08438 2.09417 2.08308 2.09971 2.10036 3.11262 -0.01201 1.34474 -2.87294 -0.81485 0.02637 -3.11427 3.11070 -0.02995 -1.50126 2.67408 0.61165 1.69659 -0.41126 -2.47369 -0.00720 3.11747 3.14063 -0.01788 -2.52576 0.64450 0.60951 -2.50342 0.01472 -3.09653 -3.12085 0.05108 3.13475 0.01037 -0.00251 -3.12689 0.00090 3.13815 3.13797 -0.00797 -0.00029 3.14034 -3.13743 0.00321 -3.10308 0.07388 0.01096 -3.09528 3.09682 -0.05123 -0.01649 3.11864 -3.12933 -0.00379 -0.01839 3.10715 3.12127 -0.00427 -0.01609 3.14156 -1.10878 -3.13272 1.06865 0.98373 -1.04022 -3.12204 3.06919 1.04524 -1.03657 0.00116 -3.12954 3.10755 -0.02315 0.01006 -3.13472 -3.12505 0.01337 -0.00792 -3.14017 3.12273 -0.00953 0.00237 3.13462 -3.13603 -0.00378 0.00002 0.00008 0.00006 -0.00005 0.00001 -0.00002 -0.00002 -0.00011 -0.00003 -0.00002 -0.00009 -0.00001 0.00002 0.00005 0.00008 -0.00002 0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00006 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00004 -0.00004 0.00006 -0.00002 -0.00007 0.00007 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00011 0.00048 0.00015 0.00000 0.00001 -0.00021 -0.00014 0.00001 -0.00008 -0.00017 -0.00006 0.00011 0.00003 -0.00006 -0.00002 -0.00010 -0.00004 0.00000 -0.00001 -0.00002 -0.00020 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00001 -0.00002 -0.00015 0.00024 0.00000 -0.00023 0.00028 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-0.00008 -0.00012 -0.00011 -0.00016 0.00006 0.00002 -0.00001 -0.00022 0.00002 -0.00018 0.00008 0.00028 0.00012 0.00033 0.00008 0.00006 0.00024 0.00003 -0.00007 -0.00006 0.00008 -0.00014 -0.00005 0.00004 -0.00004 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00009 -0.00001 -0.00006 0.00000 0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00018 -0.00011 0.00000 0.00006 0.00008 -0.00003 -0.00005 -0.00001 0.00007 -0.00006 0.00000 -0.00003 0.00003 0.00008 -0.00005 -0.00004 -0.00003 -0.00008 0.00010 -0.00003 0.00007 -0.00004 -0.00007 -0.00002 0.00009 0.00001 -0.00010 0.00008 -0.00010 0.00002 0.00024 -0.00007 0.00001 -0.00010 0.00000 -0.00010 0.00010 0.00007 -0.00002 -0.00005 -0.00012 -0.00005 0.00000 0.00012 0.00009 -0.00005 0.00000 0.00005 -0.00005 -0.00007 0.00005 0.00002 0.00005 -0.00005 0.00000 0.00058 0.00041 0.00046 0.00051 0.00043 -0.00033 -0.00038 -0.00146 -0.00150 0.00182 0.00196 0.00193 0.00293 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-0.00021 0.00004 0.00023 0.00005 0.00024 4.07176 2.59427 1.97702 2.45742 2.77752 1.87100 2.59456 2.79164 1.92542 2.71577 2.81977 2.67547 2.72321 2.68755 2.81311 2.69087 2.68867 2.67070 2.06664 2.64598 2.06789 2.91421 2.08605 2.08742 2.66533 2.07189 2.66638 2.06346 2.08363 2.09281 2.67223 2.07056 2.67189 2.07066 2.07059 1.86559 1.90153 2.12534 2.09386 2.06261 2.14244 2.05760 2.08312 2.08793 2.05886 2.13639 2.07559 2.10591 2.10156 2.08841 2.13112 2.06330 2.12129 2.07151 2.09000 2.08883 2.11852 2.07582 2.07943 2.10409 2.09966 2.08698 2.08705 2.10903 1.96730 1.88163 1.89321 1.90823 1.90622 1.90641 2.11313 2.08859 2.08094 2.10537 2.08456 2.09324 1.95280 1.83562 1.95021 1.90455 1.91846 1.89943 2.09676 2.08945 2.09693 2.10461 2.08436 2.09421 2.08309 2.09970 2.10036 3.11301 -0.01178 1.34611 -2.87161 -0.81361 0.02574 -3.11486 3.11001 -0.03058 -1.49704 2.67845 0.61605 1.70088 -0.40682 -2.46921 -0.00746 3.11737 3.14065 -0.01770 -2.52585 0.64494 0.60913 -2.50327 0.01427 -3.09713 -3.12103 0.05076 3.13514 0.01060 -0.00206 -3.12660 0.00053 3.13751 3.13752 -0.00868 -0.00164 3.13894 -3.13870 0.00188 -3.10269 0.07439 0.01084 -3.09527 3.09636 -0.05176 -0.01644 3.11862 -3.12875 -0.00348 -0.01767 3.10760 3.12112 -0.00415 -0.01598 -3.14125 -1.11061 -3.13461 1.06686 0.98181 -1.04219 -3.12391 3.06691 1.04292 -1.03881 0.00130 -3.12948 3.10756 -0.02321 0.01004 -3.13475 -3.12499 0.01341 -0.00802 -3.14046 3.12270 -0.00974 0.00241 3.13485 -3.13598 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.007477 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.875609e-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 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 8 33 12 17 34 12 14 25 8 9 10 8 11 12 15 16 13 21 13 22 17 23 24 18 26 19 27 28 29 20 30 20 31 32 2.1546 1.3729 1.0458 1.3003 1.4698 0.9901 1.373 1.4774 1.0189 1.4371 1.4923 1.4158 1.441 1.4221 1.4887 1.424 1.4228 1.4133 1.0936 1.4002 1.0943 1.5423 1.1039 1.1046 1.4104 1.0964 1.411 1.0919 1.1026 1.1075 1.4141 1.0957 1.4139 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 A49 A50 A51 A52 A53 A54 A55 A56 8 17 12 12 14 8 8 9 8 8 11 2 2 6 6 6 15 6 6 13 7 7 13 3 3 5 1 1 10 5 5 5 17 17 23 9 9 18 9 9 19 4 4 4 14 14 28 15 15 20 16 16 20 18 18 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 33 34 14 25 25 9 10 10 11 12 12 6 7 7 15 16 16 13 21 21 13 22 22 5 7 7 10 11 11 17 23 24 23 24 24 18 26 26 19 27 27 14 28 29 28 29 29 20 30 30 20 31 31 19 32 32 106.8966 108.9465 121.7793 119.9827 118.1595 122.7538 117.885 119.3603 119.6316 117.9637 122.4042 118.9218 120.6572 120.4138 119.656 122.1071 118.2172 121.5486 118.6884 119.7403 119.6834 121.3855 118.9306 119.1564 120.5615 120.2821 119.578 119.5853 120.8304 112.702 107.8148 108.4564 109.3455 109.2267 109.236 121.0751 119.6719 119.2225 120.6277 119.4375 119.9338 111.8876 105.1693 111.7409 109.1263 109.9126 108.8355 120.1351 119.7158 120.1461 120.5868 119.426 119.9869 119.3514 120.3045 120.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 33 33 34 34 34 14 14 25 25 12 12 12 25 25 25 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 16 16 6 6 15 15 6 6 21 21 7 7 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 15 15 30 30 16 16 31 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 17 17 17 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 14 28 29 3 7 3 7 17 23 24 17 23 24 2 7 2 7 15 16 15 16 13 21 13 21 2 6 2 6 13 22 13 22 3 5 3 5 18 26 18 26 19 27 19 27 1 11 1 11 1 10 1 10 4 28 29 4 28 29 4 28 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 178.3399 -0.6883 77.0481 -164.6074 -46.6873 1.5112 -178.4348 178.2302 -1.7157 -86.0158 153.2133 35.0448 97.2076 -23.5633 -141.7319 -0.4126 178.6181 179.9447 -1.0246 -144.7156 36.9271 34.9221 -143.4352 0.8435 -177.4183 -178.8118 2.9264 179.6081 0.5943 -0.144 -179.1577 0.0517 179.8028 179.7922 -0.4566 -0.0167 179.9284 -179.7614 0.1837 -177.7931 4.2328 0.6277 -177.3463 177.4349 -2.9351 -0.9451 178.685 -179.2974 -0.2173 -1.0536 178.0265 178.8356 -0.2445 -0.9217 -180.0018 -63.5281 -179.4917 61.2289 56.3633 -59.6003 -178.8797 175.8516 59.8881 -59.3914 0.0663 -179.3093 178.0493 -1.3263 0.5761 -179.606 -179.0521 0.7658 -0.4539 -179.9188 178.919 -0.5459 0.1356 179.6003 -179.6813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 369.0698699999998 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233844 0.000000 6.553149 2.631469 0.000000 6.664314 6.730535 4.460611 0.000000 5.570208 4.119368 2.318740 2.870725 0.000000 4.343771 2.395073 4.238960 7.227690 4.809504 0.000000 4.342003 2.386703 2.344861 4.862473 2.433601 2.418084 0.000000 4.868151 1.365713 2.863354 6.207365 3.667023 1.396240 1.394838 0.000000 5.467103 2.830228 5.202265 8.598368 6.098272 1.446782 3.749223 2.474573 0.000000 3.027174 3.665658 5.001197 7.140745 5.024750 1.396034 2.789552 2.416011 2.451812 0.000000 3.027258 3.660351 3.543190 4.735845 2.839042 2.792290 1.394848 2.416100 4.238947 2.415956 0.000000 5.472260 2.821086 1.242604 3.922790 1.398724 3.758593 1.456591 2.481628 4.956176 4.245999 2.457238 0.000000 2.078293 4.155555 4.723504 6.008508 4.209899 2.418177 2.415882 2.789858 3.734400 1.394898 1.394846 3.740552 0.000000 6.896676 5.122037 2.870969 2.399617 1.445278 6.165153 3.797827 4.931833 7.388141 6.460902 4.264133 2.505061 5.642971 0.000000 6.177852 3.473758 5.972534 9.411631 6.740253 2.461237 4.581151 3.331600 1.394835 3.305403 5.083829 5.706735 4.562250 7.986952 0.000000 6.177221 3.470675 5.754986 9.278888 6.957012 2.460830 4.576647 3.328078 1.394800 3.305633 5.080123 5.702833 4.560518 8.200874 2.415896 0.000000 7.282349 6.026891 3.529667 1.421650 2.450452 6.977461 4.570017 5.779932 8.244874 7.167819 4.858757 3.324462 6.233339 1.517796 9.020304 8.892983 0.000000 7.396838 4.489835 7.094667 10.742052 8.055079 3.739655 5.899693 4.585647 2.415930 4.555951 6.446831 6.966232 5.876745 9.255682 1.394882 2.789616 10.288861 0.000000 7.396382 4.487431 6.912516 10.625959 8.237310 3.739424 5.896213 4.583100 2.415949 4.556179 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03489 0.96894 1.06104 0.72553 1.06172 0.81331 0.28823 0.85085 0.03974 0.01072 0.02911 1.13220 0.85953 0.94440 0.87846 1.20774 1.00803 1.27843 0.35429 0.21831 0.49344 1.13243 0.85927 0.96412 0.86696 1.28618 1.06691 1.05677 0.45208 0.23223 0.36132 1.13229 0.85955 0.94453 0.89100 1.12923 0.98087 1.35668 0.37013 0.21511 0.54185 1.15914 0.83117 0.82270 0.70848 0.98707 1.01455 1.11805 0.15455 0.22531 0.38864 1.17423 0.81375 0.75428 0.40622 0.93163 0.92465 0.80125 -0.15193 -0.10691 0.26399 1.17416 0.81381 0.74871 0.40231 0.91545 0.92244 0.84714 -0.10892 -0.14914 0.25384 1.17435 0.81370 0.77111 0.33112 0.96298 0.80062 0.80816 0.06554 0.06324 0.17884 1.17426 0.81379 0.75484 0.41217 0.89931 0.80908 0.93641 -0.09768 0.16276 -0.19569 1.17438 0.81388 0.75785 0.52148 0.93431 0.93139 0.76050 0.14698 0.03854 0.20346 1.17432 0.81389 0.75024 0.54668 0.94099 0.91778 0.78222 0.19222 -0.06471 0.22205 1.17445 0.81385 0.78690 0.23740 0.87997 0.87112 0.77330 0.09417 0.09675 0.13106 1.17440 0.81396 0.73665 0.71077 0.94317 0.80461 0.83382 0.12497 0.00807 0.29471 1.17425 0.81424 0.73801 0.59964 0.81985 0.92394 0.92862 0.05997 0.20277 0.13027 1.17436 0.81396 0.75377 0.52940 0.91267 0.78343 0.93547 0.08654 0.22142 0.17416 1.17436 0.81396 0.75414 0.53010 0.91314 0.78174 0.93638 0.08535 0.21754 0.17185 1.17434 0.81427 0.74976 0.56997 0.93984 0.74853 0.93188 0.19074 0.05657 0.14050 1.17438 0.81411 0.75608 0.50898 0.91034 0.77427 0.94060 0.04127 0.21624 0.09461 1.17438 0.81411 0.75619 0.50985 0.91024 0.77372 0.94108 0.03890 0.21634 0.09616 1.17438 0.81413 0.75586 0.51964 0.92641 0.77813 0.91998 0.15529 0.23129 -0.03113 0.51455 0.20931 0.51995 0.24423 0.51601 0.24752 0.51154 0.24759 0.49806 0.17278 0.51936 0.23610 0.51886 0.23338 0.51924 0.25255 0.51953 0.25422 0.52059 0.24681 0.52045 0.24606 0.52046 0.24518 0.47599 0.14342 0.49943 0.16883 -0.2194 0.3525 -2.1465 2.1862 -129.1376 -136.7361 -126.4593 -3.0389 -7.6551 2.7058 1.6401 -5.9585 4.3184 -3.0389 -7.6551 2.7058 -213.3422 -169.9883 0.0708 2.0425 -124.0167 -32.5430 -32.2687 -70.4881 -6.8177 3.9794 -8521.0079 -3211.9124 -448.8879 -279.8732 -182.7566 -99.7910 15.6203 -7.7366 -6.5412 -1840.0400 -1304.5548 -668.4156 -2.8171 -11.2160 -20.3938 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 0 0 0 0 0 0 0 369.0698699999998 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355417 0.000000 6.814627 2.492200 0.000000 7.596742 6.501721 4.422083 0.000000 5.771363 4.215267 2.305586 3.022963 0.000000 4.454389 2.420421 4.266682 7.379313 4.977515 0.000000 4.438958 2.445142 2.423926 5.048580 2.482499 2.497734 0.000000 4.982617 1.372855 2.829677 6.217081 3.768958 1.437141 1.441012 0.000000 5.595906 2.908940 5.234444 8.671654 6.321155 1.492269 3.883605 2.571541 0.000000 3.105806 3.694997 5.077407 7.501312 5.173211 1.415812 2.828914 2.444006 2.510613 0.000000 3.095506 3.732535 3.723376 5.298194 2.943191 2.871724 1.422150 2.474974 4.363091 2.446750 0.000000 5.637603 2.842242 1.300309 4.001013 1.373048 3.839426 1.488666 2.510867 5.081891 4.316799 2.551020 0.000000 2.154616 4.201088 4.864296 6.581255 4.342125 2.468984 2.440384 2.828259 3.822153 1.413309 1.400248 3.821642 0.000000 7.181770 5.153438 2.787412 2.495825 1.477419 6.310982 3.857241 5.001469 7.571662 6.620616 4.419829 2.490925 5.819082 0.000000 5.771844 4.203049 6.479384 9.896396 7.416982 2.521365 4.961580 3.778967 1.423950 2.984594 5.187780 6.244174 4.365556 8.714398 0.000000 6.817489 2.874746 5.327584 8.903509 6.798827 2.551120 4.532594 3.121101 1.422802 3.744776 5.286237 5.474687 4.960370 7.901298 2.442918 0.000000 7.933624 5.715685 3.387602 1.469832 2.513994 6.994303 4.639415 5.679450 8.197489 7.352580 5.234487 3.312425 6.594669 1.542274 9.454222 8.337677 0.000000 7.068083 5.153543 7.565089 11.135474 8.705628 3.824371 6.266076 4.987517 2.467849 4.358386 6.577001 7.476369 5.755040 9.952386 1.410438 2.825088 10.641567 0.000000 7.941220 4.142313 6.606573 10.263015 8.185647 3.840748 5.931235 4.508252 2.461872 4.906376 6.653081 6.847044 6.215265 9.249805 2.815276 1.410995 9.663904 2.441078 0.000000 8.059096 5.136692 7.627850 11.307431 9.051950 4.346791 6.682654 5.290120 2.855353 5.163182 7.214796 7.744135 6.558285 10.199481 2.447766 2.453652 10.742828 1.414078 1.413923 0.000000 3.157753 4.578755 6.147217 8.499862 6.243692 2.164980 3.922099 3.434589 2.694764 1.093631 3.431749 5.410030 2.174157 7.699714 2.690731 3.979096 8.414459 3.949016 4.913090 4.910370 0.000000 3.130467 4.638219 4.099095 4.756172 2.654146 3.965621 2.200221 3.477967 5.456469 3.428997 1.094297 2.808425 2.154220 4.051404 6.245143 6.364750 4.884533 7.642877 7.739315 8.306685 4.320437 0.000000 7.332266 6.081414 3.794591 2.720782 2.097451 7.030145 4.546707 5.800164 8.354887 7.178823 4.847356 3.331636 6.228264 1.103902 9.414345 8.803231 2.173747 10.698181 10.165608 11.045253 8.230200 4.268060 0.000000 7.794993 4.923064 2.484193 3.436190 2.106219 6.394797 4.086503 5.017865 7.531826 6.889795 4.890128 2.638437 6.254876 1.104585 8.669365 7.775492 2.172721 9.838510 9.062501 10.022533 7.980447 4.701212 1.800601 0.000000 5.066502 4.802664 3.225014 3.185144 1.018904 5.092656 2.663758 4.087407 6.529433 5.003793 2.588640 2.078870 3.949354 2.154475 7.521267 7.170951 3.110032 8.870248 8.574946 9.344597 6.017726 1.958238 2.335027 2.951168 0.000000 5.124685 4.705374 6.754518 9.979316 7.396852 2.728103 4.987103 4.032327 2.185270 2.722765 4.957816 6.344885 3.985173 8.748771 1.096392 3.439760 9.604387 2.168251 3.911184 3.435485 2.256164 5.942703 9.340558 8.758520 7.374009 0.000000 7.039160 2.333406 4.634758 8.144338 6.252426 2.770924 4.196781 2.859912 2.178029 4.055305 5.134805 4.922757 5.066969 7.249128 3.434485 1.091937 7.543964 3.916922 2.172755 3.440592 4.503994 6.159862 8.215291 7.116770 6.723680 4.345933 0.000000 8.968538 6.578053 4.162703 2.055317 3.449910 8.008976 5.656722 6.657732 9.175047 8.411194 6.280242 4.263569 7.655531 2.169962 10.436109 9.260813 1.102614 11.599194 10.555405 11.660536 9.481478 5.895239 2.494270 2.494689 4.034889 10.598899 8.437200 0.000000 8.043355 5.092799 2.911179 2.143086 2.788211 6.567461 4.412582 5.232079 7.651037 7.086371 5.218611 3.123247 6.512634 2.183707 8.975552 7.630217 1.107476 10.085593 8.910121 10.063490 8.139869 5.084304 3.091876 2.505825 3.545489 9.243382 6.760023 1.797427 0.000000 7.454170 6.154232 8.520078 12.063883 9.561094 4.693531 7.122653 5.913778 3.455767 5.018625 7.308382 8.374383 6.377042 10.834362 2.173016 3.920668 11.591618 1.095695 3.437061 2.180917 4.448249 8.340248 11.527738 10.723725 9.665302 2.488937 5.012436 12.553858 11.080571 0.000000 8.881368 4.603194 6.963199 10.599443 8.709129 4.718848 6.595691 5.187136 3.449345 5.850252 7.431783 7.358451 7.104980 9.667418 3.911004 2.170427 9.954779 3.436120 1.095746 2.179111 5.914448 8.498932 10.640116 9.434012 9.181941 5.006876 2.494254 10.794583 9.115380 4.346275 0.000000 9.066614 6.130273 8.620225 12.344231 10.117553 5.442447 7.767304 6.364755 3.951067 6.229439 8.309867 8.797267 7.631978 11.236574 3.441901 3.446485 11.756567 2.182630 2.182891 1.095716 5.909228 9.401370 12.097030 11.024320 10.430353 4.340135 4.345170 12.654817 11.044481 2.517252 2.515094 0.000000 6.741525 1.045810 1.528944 5.752065 3.553314 3.275008 2.423434 1.952700 3.940312 4.396547 3.839432 2.226688 4.617952 4.290028 5.217551 3.880155 4.830104 6.186654 5.110528 6.149545 5.373244 4.564036 5.263758 3.972573 4.299118 5.649942 3.212904 5.628780 4.205026 7.174880 5.468107 7.119238 0.000000 6.845126 6.029676 4.227133 0.990118 2.839474 6.695230 4.481409 5.629334 7.992865 6.753096 4.641445 3.655654 5.846191 2.814854 9.209892 8.248774 2.021329 10.449785 9.612681 10.636601 7.715496 4.149994 3.192253 3.790551 2.891773 9.296718 7.516614 2.873480 2.336719 11.374550 9.975418 11.677125 5.396318 0.000000 0.1987688 0.1591214 0.0913299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9420 LenP2D= 30300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.16D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 220 220 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -870.395095994592 -870.373780992688 0.021315001904 -870.605335027386 -0.231554034697 -870.649501151786 -0.044166124401 -870.728336723984 -0.078835572197 -870.731403215852 -0.003066491868 -870.731908983624 -0.000505767773 -870.732045019641 -0.000136036017 -870.732053134790 -0.000008115149 -870.732054209267 -0.000001074477 -870.732054275244 -0.000000065977 -870.732054282737 -0.000000007493 -870.732054285792 -0.000000003054 -870.732054285916 -0.000000000124 -870.732054285913 0.000000000003 -870.732054285923 -0.000000000010 -870.732054286 16 8.599762826036e+02 -4.873752763318e+03 1.719410094849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041812. IVT= 179147 IEndB= 179147 NGot= 2818572288 MDV= 2471613862 LenX= 2471613862 LenY= 2471560980 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.63043034e-02 1.38698692e-01 -8.44479134e-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 27 28 29 30 31 32 33 34 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004143152 0.023842380 0.000354746 -0.039520309 0.000296011 -0.004499327 0.005683472 -0.051904947 0.012446177 0.027055765 0.020240234 -0.001381076 -0.016655200 0.004415256 0.006478030 0.004144377 0.007922778 0.001289303 0.013903126 0.019424076 -0.005534037 0.004489102 -0.012511796 0.001734824 -0.007395689 -0.004964684 -0.000224494 -0.003932456 0.006110282 -0.000083089 0.001235353 0.015631126 -0.000401201 0.022857865 0.031136152 -0.019252437 0.004675062 -0.004983597 -0.000024099 0.000491671 -0.014633941 -0.003325619 -0.002219393 -0.000488662 -0.012334745 -0.002018445 -0.000626828 0.012618330 -0.000611057 -0.013916306 0.003415392 -0.005276548 -0.001467977 -0.009271306 -0.005110013 -0.001473617 0.009235870 -0.012611500 -0.004570435 -0.000001234 -0.003777978 0.000315273 0.000092162 0.004883379 0.000832038 0.001107332 0.006701654 -0.000471434 -0.004060703 -0.002183150 -0.006911801 -0.000512748 -0.006089883 0.003550874 -0.003575620 0.004861050 0.001387402 -0.003666867 0.004968782 0.001232757 0.003471221 0.005600436 -0.000990774 -0.000937275 -0.006868751 -0.009625424 0.005268538 -0.003085410 -0.000984429 -0.005748180 -0.002941511 -0.001058281 0.005769706 -0.006349936 -0.002293109 0.000036243 0.022110873 -0.014817144 0.007657692 -0.011157891 0.012358545 0.003858491 0.051904947 0.011083412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.767617328513 -870.767677799913 -0.000060471399 -870.767675237706 0.000002562206 -870.767678598954 -0.000003361247 -870.767678631759 -0.000000032805 -870.767678677750 -0.000000045991 -870.767678680227 -0.000000002478 -870.767678680461 -0.000000000234 -870.767678680483 -0.000000000021 -870.767678680458 0.000000000025 -870.767678680 10 8.585947627902e+02 -4.823657693892e+03 1.695307291641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041812. IVT= 179147 IEndB= 179147 NGot= 2818572288 MDV= 2471613862 LenX= 2471613862 LenY= 2471560980 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780868 -18.772078 -18.771914 -14.059794 -10.037726 -9.991978 -9.965620 -9.957925 -9.954756 -9.947034 -9.943954 -9.937694 -9.933584 -9.922815 -9.908605 -9.907995 -9.907696 -9.905587 -9.902937 -0.991866 -0.960857 -0.938888 -0.874088 -0.809087 -0.778945 -0.733652 -0.717706 -0.694780 -0.675212 -0.667198 -0.638897 -0.618213 -0.593367 -0.572863 -0.563111 -0.543802 -0.526787 -0.510670 -0.480192 -0.470815 -0.467357 -0.458617 -0.443256 -0.425779 -0.423055 -0.415574 -0.401273 -0.394043 -0.389292 -0.388372 -0.373241 -0.369003 -0.363861 -0.356155 -0.353123 -0.340992 -0.328414 -0.323444 -0.318459 -0.302206 -0.296704 -0.288312 -0.264013 -0.260376 -0.252005 -0.246645 -0.240964 -0.228946 -0.225722 -0.221392 -0.199335 -0.099938 -0.078618 -0.063678 -0.037284 -0.031101 -0.002972 0.005375 0.031445 0.039165 0.043990 0.049355 0.071215 0.085356 0.092647 0.098214 0.104883 0.110668 0.120888 0.128627 0.131838 0.137816 0.139117 0.142781 0.154699 0.165415 0.166788 0.169432 0.178621 0.186605 0.192809 0.198098 0.210830 0.214649 0.218036 0.224782 0.241644 0.244978 0.250939 0.253280 0.266228 0.270915 0.275225 0.288218 0.292296 0.297010 0.309976 0.312917 0.326112 0.328055 0.335254 0.342911 0.343485 0.350805 0.353106 0.357088 0.359784 0.364914 0.372761 0.377500 0.387523 0.389848 0.392760 0.401007 0.405310 0.406115 0.418695 0.420322 0.435296 0.443162 0.453073 0.456418 0.469263 0.479668 0.491926 0.499564 0.503733 0.521914 0.526269 0.528286 0.539751 0.562210 0.572531 0.587716 0.605741 0.618923 0.626987 0.632026 0.640832 0.649104 0.666378 0.672860 0.678679 0.718636 0.731041 0.738559 0.757313 0.759049 0.768375 0.784589 0.817913 0.832668 0.856872 0.868934 0.895027 0.904248 0.922331 0.930232 0.934955 0.948946 0.968775 0.978008 0.988395 0.990383 1.021847 1.028307 1.055997 1.070525 1.078385 1.093596 1.104009 1.115810 1.123662 1.131363 1.137837 1.159770 1.186948 1.209446 1.236978 1.263345 1.286779 1.297761 1.326794 1.381797 1.447740 1.492431 1.609397 1.689005 1.772637 13.084458 22.245379 22.421982 22.462248 22.497351 22.535344 22.555183 22.584621 22.593626 22.618252 22.652315 22.679184 22.685334 22.709914 22.769144 22.784357 31.474438 41.457952 41.535926 41.550777 29.115553 29.117389 29.119326 22.045374 15.956728 15.955094 15.956670 15.959921 15.958087 15.952932 15.953861 15.953452 15.953615 15.954475 15.954441 15.955633 15.956201 15.955684 15.954364 2.368012 2.566873 2.537640 2.163201 1.541908 1.493438 1.595004 1.512262 1.601052 1.600261 1.610990 0.944411 1.672965 1.536779 1.506670 1.631113 1.473663 1.544826 1.465790 1.554527 1.205101 1.560169 1.265854 1.431433 1.447743 1.359553 1.496731 1.330592 1.808303 1.362536 1.400410 1.235713 1.461747 1.368809 1.406699 1.475616 1.305749 1.382562 1.227302 1.584952 1.447672 1.664415 2.025074 1.372753 1.739389 1.277377 0.606037 2.388514 2.013188 1.252924 1.246552 1.495729 1.711195 1.281877 1.647044 1.396790 1.566707 1.749367 1.104631 1.016306 0.350427 0.657399 0.742400 1.636501 1.756291 1.699325 1.185576 1.404899 1.774884 1.644783 1.719939 1.173684 1.264791 1.513597 1.239224 1.252108 1.466058 1.579740 1.451645 1.544241 1.506522 1.368441 1.891859 1.102777 1.121691 1.508551 1.522018 1.436258 1.428942 2.083276 1.223326 1.267564 1.367859 1.467055 1.418225 1.540395 1.836748 1.566324 1.692336 1.702744 2.102567 1.655096 1.685383 1.800153 1.854375 1.474715 1.743552 2.222576 2.025035 1.776471 1.451603 1.945097 2.049585 1.976558 1.864710 2.262194 2.177413 2.138379 1.846356 1.664630 2.469376 2.046613 1.907257 1.772539 1.989657 2.274280 1.938146 1.863079 1.886503 2.170181 1.834453 2.086325 2.110007 2.128796 2.645057 2.312251 2.730257 2.183910 3.292488 2.508628 2.083420 2.235852 2.060982 2.211132 2.475497 2.750624 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0.61200 0.81903 0.90321 0.91520 0.08946 0.17694 0.10911 1.17439 0.81400 0.75132 0.56296 0.91336 0.84218 0.85594 0.04534 0.22983 0.20825 1.17440 0.81398 0.75552 0.56106 0.94157 0.82729 0.83757 0.09580 0.15990 0.18513 1.17443 0.81428 0.74722 0.59397 0.94689 0.76282 0.87125 0.21512 0.07671 0.11631 1.17441 0.81413 0.75410 0.52810 0.92443 0.83437 0.84757 0.09353 0.12737 0.14158 1.17441 0.81413 0.75481 0.52704 0.91170 0.84341 0.85023 -0.02528 0.20863 0.18037 1.17443 0.81416 0.75617 0.53396 0.93337 0.83108 0.83522 0.12949 0.13269 0.09847 0.51321 0.21647 0.51771 0.27116 0.51205 0.25656 0.50612 0.24950 0.49570 0.17906 0.51698 0.24430 0.51308 0.21633 0.51516 0.25576 0.51259 0.25698 0.51615 0.25749 0.51599 0.25732 0.51589 0.25439 0.43393 0.17422 0.48932 0.16905 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 28 29 30 31 32 33 34 I O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.093084 -0.408734 -0.369945 -0.447188 -0.402113 0.265168 0.163676 -0.004500 0.336251 -0.301117 -0.243948 0.226259 -0.436336 -0.351225 -0.397574 -0.352215 -0.319006 -0.239614 -0.239446 -0.239036 0.270314 0.211136 0.231394 0.244375 0.325240 0.238720 0.270594 0.229086 0.230428 0.226370 0.226692 0.229723 0.391856 0.341630 0.00000 3.54556123e-01 2.80942878e-01 -2.94860642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9012 0.7141 -0.7495 1.3725 -122.7455 -134.8740 -132.0671 -1.1381 -7.7869 -3.9148 7.1500 -4.9784 -2.1716 -1.1381 -7.7869 -3.9148 -173.0320 -187.9831 101.0292 0.4340 -97.2178 -35.9559 -14.0004 -73.1352 36.0766 16.6617 -8387.6814 -3479.9178 -726.4712 -123.6123 -414.5883 18.3484 439.2377 -43.1622 511.3435 -1846.1095 -1510.7038 -712.8648 74.2253 -30.7016 19.0086 0 -870.7676787 4.226E-9 4.145E-5 5.3158521,-3.7013373,-1.6145149,-0.8461357,-5.7893393,-2.9105213 C01 [X(C15H14I1N1O3)] 0.3545561 0.2809429 -0.2948606 @ 0.000015830 0.000028280 0.000016133 -0.000102215 -0.000034279 0.000004886 0.000054559 0.000042287 -0.000016604 -0.000014183 0.000022465 -0.000009358 0.000146294 -0.000035043 0.000038602 -0.000018356 -0.000057349 0.000097602 -0.000047293 -0.000022791 0.000035925 0.000017559 0.000099979 -0.000051017 0.000053696 0.000034065 -0.000090090 -0.000001054 0.000083466 -0.000007466 -0.000001464 0.000103209 -0.000020029 0.000024967 -0.000034990 0.000011296 -0.000015775 -0.000130758 0.000032172 -0.000120561 0.000058396 0.000061377 -0.000009724 0.000026798 0.000018327 -0.000029266 0.000019114 0.000013343 -0.000024004 -0.000046647 -0.000080805 -0.000008122 -0.000003647 0.000010692 0.000019321 -0.000008593 0.000018630 0.000007815 0.000005123 -0.000024085 -0.000011606 -0.000020581 -0.000012368 -0.000007748 -0.000008085 0.000009854 0.000011780 0.000000744 0.000015884 0.000021893 -0.000017202 -0.000035865 -0.000039929 -0.000038641 -0.000051544 0.000029533 0.000017887 0.000005573 0.000008052 -0.000008484 -0.000006873 -0.000006761 -0.000016152 0.000007871 -0.000004230 -0.000011713 0.000005221 -0.000001664 0.000008077 0.000003809 -0.000002707 -0.000001067 -0.000006693 -0.000003474 0.000016891 0.000001753 0.000045313 -0.000038755 -0.000007632 0.000013523 -0.000032003 0.000011481 369.0698699999998 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000116138 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.0698699999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24877.inp" -scrdir="/scratch/" chk=000116138-Freq.chk nprocshared=8 mem=21GB #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 000116138 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 34 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000180 0.000049 0.084428 0.029634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.9879703041 229 531 229 71 71 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 34 34 34 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 0 0 0 0 0 0 0 369.0698699999998 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355417 0.000000 6.814628 2.492200 0.000000 7.596742 6.501720 4.422083 0.000000 5.771363 4.215267 2.305587 3.022962 0.000000 4.454389 2.420421 4.266682 7.379313 4.977515 0.000000 4.438958 2.445141 2.423926 5.048579 2.482499 2.497735 0.000000 4.982618 1.372855 2.829677 6.217081 3.768958 1.437141 1.441012 0.000000 5.595906 2.908940 5.234444 8.671653 6.321155 1.492268 3.883605 2.571540 0.000000 3.105806 3.694997 5.077407 7.501312 5.173210 1.415812 2.828914 2.444006 2.510613 0.000000 3.095506 3.732535 3.723377 5.298194 2.943191 2.871724 1.422150 2.474974 4.363090 2.446750 0.000000 5.637603 2.842241 1.300310 4.001013 1.373048 3.839426 1.488666 2.510867 5.081891 4.316798 2.551020 0.000000 2.154617 4.201087 4.864296 6.581254 4.342124 2.468984 2.440384 2.828259 3.822153 1.413310 1.400247 3.821642 0.000000 7.181771 5.153438 2.787412 2.495825 1.477419 6.310983 3.857242 5.001469 7.571662 6.620616 4.419830 2.490926 5.819082 0.000000 5.771844 4.203049 6.479384 9.896396 7.416982 2.521364 4.961580 3.778966 1.423950 2.984594 5.187779 6.244173 4.365556 8.714398 0.000000 6.817489 2.874746 5.327584 8.903508 6.798827 2.551120 4.532594 3.121101 1.422802 3.744775 5.286237 5.474687 4.960370 7.901299 2.442917 0.000000 7.933624 5.715684 3.387602 1.469832 2.513993 6.994303 4.639414 5.679450 8.197488 7.352580 5.234488 3.312425 6.594668 1.542274 9.454222 8.337677 0.000000 7.068083 5.153543 7.565089 11.135473 8.705628 3.824370 6.266076 4.987516 2.467849 4.358386 6.577001 7.476368 5.755040 9.952386 1.410438 2.825088 10.641566 0.000000 7.941220 4.142314 6.606573 10.263015 8.185647 3.840748 5.931235 4.508252 2.461872 4.906376 6.653081 6.847044 6.215265 9.249805 2.815276 1.410995 9.663903 2.441078 0.000000 8.059096 5.136692 7.627850 11.307430 9.051950 4.346790 6.682654 5.290120 2.855353 5.163181 7.214796 7.744134 6.558284 10.199482 2.447766 2.453652 10.742827 1.414077 1.413922 0.000000 3.157752 4.578755 6.147217 8.499861 6.243691 2.164980 3.922099 3.434589 2.694764 1.093631 3.431749 5.410030 2.174157 7.699714 2.690730 3.979096 8.414459 3.949016 4.913090 4.910370 0.000000 3.130467 4.638218 4.099096 4.756172 2.654146 3.965621 2.200221 3.477967 5.456468 3.428996 1.094296 2.808425 2.154219 4.051405 6.245143 6.364749 4.884533 7.642877 7.739314 8.306684 4.320436 0.000000 7.332266 6.081414 3.794592 2.720782 2.097451 7.030145 4.546707 5.800164 8.354887 7.178822 4.847356 3.331636 6.228263 1.103902 9.414345 8.803231 2.173748 10.698181 10.165607 11.045252 8.230199 4.268060 0.000000 7.794994 4.923063 2.484193 3.436190 2.106220 6.394798 4.086503 5.017865 7.531826 6.889795 4.890128 2.638437 6.254876 1.104585 8.669365 7.775491 2.172721 9.838510 9.062501 10.022533 7.980447 4.701212 1.800602 0.000000 5.066502 4.802664 3.225015 3.185144 1.018904 5.092657 2.663759 4.087407 6.529433 5.003793 2.588641 2.078870 3.949353 2.154476 7.521267 7.170952 3.110033 8.870248 8.574946 9.344597 6.017726 1.958238 2.335027 2.951169 0.000000 5.124686 4.705374 6.754518 9.979315 7.396853 2.728103 4.987103 4.032327 2.185270 2.722766 4.957816 6.344885 3.985174 8.748771 1.096392 3.439760 9.604387 2.168251 3.911184 3.435484 2.256164 5.942703 9.340558 8.758520 7.374009 0.000000 7.039161 2.333407 4.634758 8.144338 6.252427 2.770924 4.196781 2.859912 2.178029 4.055306 5.134805 4.922757 5.066970 7.249128 3.434485 1.091937 7.543964 3.916922 2.172755 3.440592 4.503994 6.159862 8.215291 7.116770 6.723681 4.345933 0.000000 8.968538 6.578053 4.162703 2.055317 3.449910 8.008976 5.656722 6.657732 9.175046 8.411194 6.280243 4.263569 7.655530 2.169962 10.436109 9.260813 1.102614 11.599194 10.555405 11.660536 9.481477 5.895239 2.494270 2.494689 4.034889 10.598899 8.437200 0.000000 8.043356 5.092799 2.911179 2.143086 2.788212 6.567462 4.412582 5.232079 7.651037 7.086371 5.218612 3.123248 6.512634 2.183708 8.975552 7.630217 1.107476 10.085593 8.910121 10.063490 8.139868 5.084304 3.091877 2.505825 3.545490 9.243382 6.760023 1.797427 0.000000 7.454170 6.154232 8.520079 12.063882 9.561094 4.693530 7.122653 5.913778 3.455767 5.018626 7.308382 8.374383 6.377043 10.834362 2.173016 3.920668 11.591618 1.095695 3.437061 2.180917 4.448250 8.340247 11.527738 10.723726 9.665303 2.488937 5.012436 12.553858 11.080571 0.000000 8.881368 4.603195 6.963199 10.599443 8.709130 4.718848 6.595692 5.187137 3.449345 5.850252 7.431784 7.358451 7.104981 9.667419 3.911004 2.170428 9.954778 3.436120 1.095746 2.179111 5.914449 8.498932 10.640116 9.434012 9.181941 5.006876 2.494254 10.794583 9.115381 4.346275 0.000000 9.066614 6.130273 8.620225 12.344231 10.117553 5.442446 7.767304 6.364755 3.951067 6.229439 8.309867 8.797267 7.631978 11.236574 3.441901 3.446485 11.756567 2.182631 2.182891 1.095716 5.909228 9.401370 12.097030 11.024319 10.430353 4.340134 4.345170 12.654817 11.044482 2.517252 2.515094 0.000000 6.741525 1.045809 1.528944 5.752065 3.553314 3.275008 2.423434 1.952700 3.940312 4.396546 3.839432 2.226688 4.617951 4.290028 5.217551 3.880155 4.830104 6.186654 5.110528 6.149545 5.373243 4.564036 5.263758 3.972573 4.299119 5.649942 3.212904 5.628780 4.205026 7.174880 5.468107 7.119238 0.000000 6.845126 6.029676 4.227134 0.990117 2.839474 6.695231 4.481410 5.629335 7.992865 6.753096 4.641446 3.655655 5.846191 2.814854 9.209892 8.248774 2.021329 10.449785 9.612681 10.636601 7.715496 4.149994 3.192253 3.790551 2.891773 9.296719 7.516615 2.873480 2.336719 11.374551 9.975419 11.677125 5.396318 0.000000 C15H14INO3 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 0 0 0 0 0 0 0 369.0698699999998 AuxInfo=1/0/N:20,18,19,15,16,14,17,10,11,9,13,6,7,8,12,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34IOO1ONC3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s6;s7;s3s5s7;s1s10s11;s5;s9;s9;s4s14;s15;s16;s18s19;s10;s11;s14;s14;s5;s15;s16;s17;s17;s18;s19;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1987688 0.1591214 0.0913299 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= 10878 NPrTT= 55393 LenC2= 9420 LenP2D= 30300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.16D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -870.459170034806 -870.408977493057 0.050192541749 -870.645568570862 -0.236591077805 -870.702153463765 -0.056584892903 -870.762132674258 -0.059979210493 -870.766891670922 -0.004758996664 -870.767427684644 -0.000536013722 -870.767527904656 -0.000100220012 -870.767538288293 -0.000010383637 -870.767540282305 -0.000001994012 -870.767540397882 -0.000000115577 -870.767540406325 -0.000000008443 -870.767540410013 -0.000000003688 -870.767540410174 -0.000000000161 -870.767540410229 -0.000000000055 -870.767540410256 -0.000000000027 -870.767540410 16 8.585947224468e+02 -4.823657134724e+03 1.695306901563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353042188. IVT= 179523 IEndB= 179523 NGot= 2818572288 MDV= 2471613486 LenX= 2471613486 LenY= 2471560604 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571715 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352872993. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.97D+02 1.68D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.17D+02 2.57D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.13D+00 2.83D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.30D-04 2.59D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-07 2.70D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.27D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.53D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.769 19.521 256.045 -7.660 -8.195 98.391 512.870 44.807 519.662 -12.907 -26.287 160.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.300S 2017-08-29T00:52:57.000+02:00 -18.78087 -18.77208 -18.77191 -14.05980 -10.03773 -9.99198 -9.96563 -9.95792 -9.95476 -9.94704 -9.94395 -9.93770 -9.93359 -9.92282 -9.90861 -9.90800 -9.90770 -9.90559 -9.90294 -0.99187 -0.96086 -0.93889 -0.87409 -0.80909 -0.77895 -0.73365 -0.71771 -0.69478 -0.67521 -0.66720 -0.63891 -0.61822 -0.59337 -0.57287 -0.56311 -0.54381 -0.52679 -0.51067 -0.48020 -0.47082 -0.46736 -0.45862 -0.44326 -0.42578 -0.42306 -0.41558 -0.40128 -0.39405 -0.38929 -0.38838 -0.37324 -0.36901 -0.36386 -0.35616 -0.35313 -0.34100 -0.32842 -0.32345 -0.31846 -0.30221 -0.29671 -0.28831 -0.26401 -0.26038 -0.25201 -0.24661 -0.24096 -0.22895 -0.22572 -0.22140 -0.19934 -0.09995 -0.07863 -0.06368 -0.03728 -0.03111 -0.00298 0.00537 0.03143 0.03912 0.04396 0.04933 0.07121 0.08535 0.09264 0.09821 0.10488 0.11066 0.12089 0.12862 0.13183 0.13781 0.13912 0.14278 0.15469 0.16542 0.16677 0.16943 0.17862 0.18661 0.19280 0.19808 0.21081 0.21462 0.21800 0.22478 0.24164 0.24496 0.25095 0.25325 0.26622 0.27089 0.27520 0.28818 0.29230 0.29701 0.30999 0.31291 0.32612 0.32805 0.33526 0.34290 0.34348 0.35079 0.35310 0.35709 0.35979 0.36490 0.37276 0.37747 0.38754 0.38985 0.39275 0.40101 0.40532 0.40612 0.41867 0.42031 0.43529 0.44316 0.45307 0.45644 0.46930 0.47969 0.49194 0.49957 0.50373 0.52190 0.52628 0.52829 0.53976 0.56221 0.57253 0.58773 0.60574 0.61892 0.62698 0.63203 0.64084 0.64910 0.66639 0.67287 0.67868 0.71862 0.73105 0.73855 0.75732 0.75906 0.76838 0.78459 0.81791 0.83268 0.85688 0.86892 0.89501 0.90426 0.92231 0.93023 0.93496 0.94894 0.96878 0.97800 0.98835 0.99038 1.02186 1.02828 1.05596 1.07052 1.07837 1.09360 1.10398 1.11578 1.12364 1.13135 1.13782 1.15976 1.18694 1.20943 1.23698 1.26333 1.28676 1.29774 1.32679 1.38180 1.44774 1.49243 1.60939 1.68900 1.77265 13.08439 22.24537 22.42198 22.46225 22.49734 22.53534 22.55518 22.58462 22.59362 22.61825 22.65231 22.67918 22.68533 22.70991 22.76914 22.78435 31.47443 41.45795 41.53593 41.55078 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 28 29 30 31 32 33 34 I O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.093021 -0.408769 -0.369962 -0.447192 -0.402143 0.265145 0.163775 -0.004332 0.336313 -0.301259 -0.244102 0.226243 -0.436187 -0.351231 -0.397597 -0.352150 -0.318995 -0.239629 -0.239432 -0.239014 0.270333 0.211143 0.231392 0.244379 0.325244 0.238695 0.270553 0.229089 0.230430 0.226379 0.226672 0.229716 0.391851 0.341620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O O N C C C C C C C C C C C C C C C 0.093021 -0.016918 -0.369962 -0.105572 -0.076900 0.265145 0.163775 -0.004332 0.336313 -0.030926 -0.032959 0.226243 -0.436187 0.124540 -0.158901 -0.081596 0.140523 -0.013250 -0.012760 -0.009298 0.00000 3.35167325e-01 3.66277658e-01 -2.12220196e-01 3.02768886e+02 1.95207464e+01 2.56045500e+02 -7.65983300e+00 -8.19499803e+00 9.83911405e+01 -7.9761 -5.5996 -4.0717 -0.0008 -0.0006 -0.0003 15.2120 30.6454 46.7703 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1938 30.6147 46.7586 52.1299 64.4402 77.0317 89.1589 108.5761 122.7078 156.3059 189.7887 210.2135 235.5682 242.7260 262.0037 284.1674 322.9125 358.9779 368.8636 401.1565 409.4622 436.8519 450.0602 502.1028 516.8549 543.3976 575.8764 596.7889 613.0215 618.0634 666.5978 698.0031 699.2259 738.3508 759.5794 780.6738 815.0195 819.7252 837.6563 847.0871 860.9398 897.6446 899.3445 925.1086 973.5986 977.3158 989.0261 994.6424 995.3112 1020.4636 1040.6480 1071.6018 1086.8126 1104.9363 1114.8961 1174.2145 1176.1656 1183.9701 1199.6086 1253.5267 1260.8349 1278.8813 1310.9308 1319.2800 1329.9833 1347.4025 1352.2028 1369.5867 1371.1552 1384.4890 1399.3862 1423.0647 1436.2089 1444.8317 1464.9738 1488.8957 1507.9177 1553.6253 1571.8578 1584.6613 1611.5209 1628.1577 2636.2056 2998.4007 3021.5208 3086.3152 3094.5510 3122.1199 3131.1894 3142.5820 3144.4652 3160.6876 3162.0010 3188.1628 3569.1537 3585.8583 6.1424 6.1391 4.7892 4.6943 6.6694 4.8341 4.2874 5.9068 3.7360 5.7624 6.5020 5.6113 4.6169 5.0358 1.1602 4.8325 4.5838 6.3714 3.5953 3.3001 3.8533 6.4202 3.8706 2.0576 2.8861 2.5546 2.2024 5.7558 5.9703 6.1580 7.6544 6.8678 1.6878 5.0681 3.0004 2.6462 5.5259 3.1422 1.7331 1.2528 3.2914 2.7843 1.3994 1.4689 1.3875 1.0865 4.1198 2.2175 1.5735 3.8280 2.3931 2.0037 1.6735 3.9102 2.1314 1.0568 1.2518 2.1549 1.1459 2.2393 1.6766 1.7427 2.4622 1.4788 1.1876 1.9432 1.6549 1.5468 2.6904 3.0912 3.1760 2.4622 1.1576 2.4314 1.0836 2.3646 2.2173 6.1386 5.1574 5.7359 5.9963 2.7208 1.0736 1.0640 1.0590 1.1011 1.1058 1.0853 1.0882 1.0915 1.0940 1.0941 1.0976 1.0953 1.0664 1.0774 0.0008 0.0034 0.0062 0.0075 0.0163 0.0169 0.0201 0.0410 0.0331 0.0829 0.1380 0.1461 0.1509 0.1748 0.0469 0.2299 0.2816 0.4837 0.2882 0.3129 0.3806 0.7219 0.4619 0.3056 0.4543 0.4444 0.4303 1.2078 1.3219 1.3860 2.0040 1.9714 0.4862 1.6279 1.0199 0.9502 2.1627 1.2440 0.7165 0.5297 1.4374 1.3218 0.6669 0.7407 0.7749 0.6114 2.3744 1.2926 0.9184 2.3487 1.5269 1.3557 1.1647 2.8127 1.5609 0.8585 1.0203 1.7798 0.9716 2.0732 1.5704 1.6793 2.4931 1.5165 1.2377 2.0785 1.7829 1.7095 2.9801 3.4911 3.6644 2.9378 1.4068 2.9905 1.3702 3.0884 2.9705 8.7300 7.5077 8.4864 9.1750 4.2496 4.3961 5.6361 5.6966 6.1794 6.2391 6.2333 6.2863 6.3509 6.3733 6.4397 6.4659 6.5593 8.0040 8.1625 0.3144 4.9111 1.3680 5.8157 1.8632 0.4135 0.7285 2.6199 8.8040 2.5264 1.1814 2.2197 3.0170 5.5291 209.2331 5.0594 2.1838 0.3553 12.8468 11.7634 15.6032 5.7150 14.6577 5.2360 1.6182 12.9794 48.1002 6.8807 31.4156 10.3022 33.4188 2.9062 57.2030 12.4986 6.1021 54.0865 12.6656 5.7308 12.0751 1.4055 26.6339 28.3786 11.4527 0.8408 1.3644 131.7818 6.1547 57.1878 12.6194 14.1596 34.2450 0.5279 5.4558 5.4163 3.4492 0.1005 28.2551 15.4232 8.7322 21.7954 26.1540 15.1626 198.7093 61.7931 37.0966 96.4112 69.2374 10.5610 15.3446 10.9881 2.1778 236.7365 24.6428 90.0537 6.2521 1.0139 347.9302 184.6736 14.0298 5.3906 0.4486 26.6887 742.8695 29.2674 27.4155 24.3768 27.2202 5.6783 3.6185 8.3207 32.2636 4.0518 33.3217 5.6249 5.0405 27.0353 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.03 0.03 -0.03 -0.03 0.12 -0.02 -0.06 0.20 0.14 0.29 -0.24 -0.04 -0.05 -0.07 -0.02 -0.01 0.01 -0.02 -0.04 0.07 -0.02 -0.03 0.07 -0.03 0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.04 0.06 -0.02 -0.05 0.07 0.00 -0.02 0.02 -0.04 -0.06 -0.06 0.00 0.01 -0.09 -0.08 0.02 -0.02 0.08 0.15 -0.03 -0.01 0.03 -0.13 -0.09 0.04 -0.06 -0.06 0.04 -0.12 -0.01 0.00 -0.05 0.01 -0.05 0.10 -0.10 -0.12 -0.22 -0.08 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