Gaussian 09 GINC-KIMIK2076 CBGUSER 000210853 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 614.8568100000002 0 1 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16152.inp" -scrdir="/scratch/" chk=000210853.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210853 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 33 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 5 5 5 0 0 0 0 2 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 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 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 16 16 17 18 19 20 20 20 14 17 18 13 16 15 21 33 21 9 10 15 13 22 23 14 17 12 14 18 20 21 24 25 26 16 27 28 19 19 29 30 31 32 2.1217 2.1058 2.1101 1.4402 1.4333 1.2152 1.3792 0.9946 1.206 1.4899 1.4432 1.4067 1.5335 1.1174 1.1125 1.4074 1.4049 1.5116 1.4064 1.4041 1.528 1.5178 1.1402 1.1042 1.1056 1.5249 1.1108 1.1088 1.3931 1.3946 1.0992 1.0981 1.1002 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 13 21 9 9 10 8 8 8 13 13 22 8 8 14 12 12 14 11 11 11 20 20 21 4 4 4 9 9 25 1 1 10 5 5 8 4 4 4 15 15 27 2 2 10 3 3 11 17 17 18 12 12 12 30 30 31 6 6 7 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 16 33 10 15 15 13 22 23 22 23 23 14 17 17 14 18 18 20 21 24 21 24 24 9 25 26 25 26 26 10 11 11 8 16 16 15 27 28 27 28 28 10 19 19 11 19 19 18 29 29 30 31 32 31 32 32 7 12 12 113.2462 112.5655 116.6971 122.449 120.4201 108.7448 109.0789 110.0153 110.2012 110.974 107.8054 120.0741 120.6367 119.2885 120.3703 122.0471 117.5654 110.7078 114.199 109.4724 110.892 107.5349 103.6011 108.5473 110.1373 102.4444 112.6633 112.3003 110.2483 118.2608 120.3589 121.3714 120.9689 121.8726 117.0334 115.7617 102.5817 108.9959 110.5022 109.1395 109.6169 123.1616 116.6872 120.1507 123.4382 114.6304 121.9309 119.6755 120.0107 120.3137 111.0161 112.4766 111.0819 107.5739 107.9044 106.5497 119.758 110.083 129.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 16 16 16 13 13 13 33 33 10 10 10 15 15 15 9 9 15 15 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 17 17 8 8 14 14 14 14 14 18 18 18 12 12 18 18 12 12 14 14 11 11 11 21 21 21 24 24 24 11 11 20 20 24 24 5 5 5 8 8 8 2 2 10 10 3 3 11 11 4 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 13 13 13 16 16 16 21 21 9 9 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 19 9 25 26 15 27 28 7 12 13 22 23 13 22 23 14 17 14 17 5 16 5 16 4 25 26 4 25 26 4 25 26 1 11 1 11 2 19 2 19 20 21 24 20 21 24 1 10 1 10 3 19 3 19 30 31 32 30 31 32 30 31 32 6 7 6 7 6 7 4 27 28 4 27 28 18 29 18 29 17 29 17 29 65.3509 -58.4228 -175.7074 -42.8433 -163.2527 80.6028 6.158 179.6733 -156.0401 83.7462 -34.3107 31.4978 -88.7159 153.2272 92.1086 -87.5819 -95.267 85.0425 173.7592 -10.233 1.5703 177.5781 -57.1389 65.111 -169.6758 62.3773 -175.3728 -50.1596 -178.2821 -56.0322 69.181 1.276 -179.8034 -179.0293 -0.1087 0.5395 -179.1939 -179.1534 1.1132 102.2497 -131.746 -16.129 -76.2023 49.802 165.419 -0.6322 -179.5304 177.8877 -1.0105 -0.0742 179.6717 -178.5676 1.1783 -63.3023 57.2946 176.627 168.8657 -70.5374 48.795 56.2479 176.8448 -63.8228 39.7421 -147.5864 165.65 -21.6785 -79.2534 93.4181 -169.9446 -53.9247 66.6845 14.0863 130.1063 -109.2845 179.289 -0.8217 -0.9608 178.9285 179.5571 -0.3319 -0.2096 179.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 54060 LenC2= 9807 LenP2D= 31702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 3.73D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00436 0.00546 0.00784 0.00952 0.01029 0.01069 0.01133 0.01411 0.01562 0.01732 0.01920 0.01969 0.02016 0.02040 0.02096 0.02136 0.02172 0.03490 0.03891 0.04144 0.05004 0.05218 0.05408 0.05538 0.05557 0.05746 0.05847 0.06278 0.06542 0.07537 0.08784 0.09029 0.11294 0.11643 0.12100 0.12708 0.13228 0.13760 0.13997 0.15374 0.15998 0.16002 0.16023 0.16080 0.18408 0.19496 0.19593 0.20625 0.22401 0.23658 0.24171 0.24456 0.24752 0.24969 0.24983 0.24997 0.25014 0.25046 0.25893 0.28351 0.29067 0.29580 0.29648 0.30252 0.30304 0.31802 0.32256 0.32392 0.32547 0.32717 0.33052 0.33209 0.33619 0.33697 0.33781 0.33886 0.34578 0.36920 0.38621 0.38894 0.39481 0.42428 0.43295 0.43571 0.46181 0.46777 0.48530 0.48857 0.50868 0.56172 0.87004 1.00520 RFO step: Lambda=-1.76622731D-06. 1 2 3 0.00222784 0.00000266 0.00000000 0.00000214 0.00000125 0.00000125 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 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 A57 A58 A59 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 D81 D82 4.09490 4.04873 4.07819 2.77516 2.77148 2.38821 2.64977 1.88149 2.35862 2.81763 2.71773 2.64265 2.89558 2.09191 2.09059 2.68861 2.67742 2.88613 2.69582 2.69333 2.92636 2.89304 2.09818 2.10009 2.08183 2.90026 2.08151 2.10128 2.65845 2.66287 2.06161 2.08528 2.08221 2.08379 1.91789 1.90373 2.05538 2.15441 2.06945 1.91960 1.91107 1.89391 1.91947 1.92215 1.89728 2.11777 2.10831 2.05707 2.11739 2.14826 2.01609 1.96893 2.00841 1.86386 1.95755 1.85800 1.78833 1.91240 1.92638 1.84971 1.93131 1.93009 1.91240 2.02160 2.10510 2.15629 2.13901 2.09916 2.04419 2.02715 1.85722 1.93025 1.88427 1.86898 1.89208 2.11011 2.06497 2.10806 2.13869 2.00355 2.14094 2.08786 2.09611 2.09922 1.91399 1.95331 1.91456 1.89523 1.90305 1.88283 2.13311 1.94230 2.20176 1.15870 -0.97235 -3.04161 -0.79040 -2.88791 1.34384 0.04548 3.07614 -2.82868 1.34338 -0.72503 0.40975 -1.70137 2.51339 1.56459 -1.56747 -1.66900 1.48213 3.12691 -0.05830 0.08289 -3.10232 -0.95024 1.17787 -2.98295 1.15583 -2.99925 -0.87688 -3.03675 -0.90864 1.21372 0.03258 -3.13008 -3.11828 0.00225 -0.01405 3.13793 3.13676 0.00555 1.78167 -2.22505 -0.25355 -1.29945 0.97701 2.94852 0.02385 -3.09571 3.10931 -0.01026 -0.04713 3.09552 -3.13148 0.01116 -1.06189 1.04252 3.13173 2.91939 -1.25938 0.82982 0.97680 3.08122 -1.11276 0.64093 -2.61692 2.92289 -0.33496 -1.37442 1.65092 -2.94433 -0.86145 1.17266 0.23984 2.32271 -1.92636 -3.13616 0.00221 -0.00469 3.13368 3.13845 0.00008 -0.00412 3.14070 -0.00006 0.00000 -0.00002 -0.00001 0.00011 0.00009 0.00013 -0.00001 0.00015 -0.00007 0.00010 0.00011 0.00007 -0.00002 -0.00004 -0.00018 0.00012 0.00010 0.00016 0.00008 0.00006 0.00018 -0.00019 0.00003 -0.00004 0.00011 -0.00003 -0.00001 0.00008 0.00001 0.00001 0.00004 0.00003 0.00004 -0.00003 0.00002 -0.00006 0.00013 -0.00007 -0.00004 0.00002 -0.00005 0.00000 0.00007 0.00000 -0.00030 0.00024 0.00006 0.00019 -0.00016 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00035 0.00035 0.00001 0.00000 0.00015 -0.00015 0.00006 -0.00003 0.00001 0.00004 -0.00008 0.00000 0.00006 -0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00008 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00005 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00007 0.00006 -0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00009 0.00002 -0.00008 0.00005 0.00000 0.00003 0.00003 0.00000 -0.00007 -0.00006 -0.00002 0.00004 -0.00002 -0.00015 -0.00003 0.00011 0.00003 0.00002 -0.00002 -0.00006 0.00009 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00010 -0.00005 0.00002 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0.00020 -0.00004 -0.00004 -0.00002 0.00018 0.00018 0.00021 0.00009 -0.00018 0.00040 0.00012 0.00028 0.00000 -0.00008 0.00003 -0.00006 -0.00039 -0.00029 -0.00038 -0.00042 -0.00027 -0.00009 0.00006 -0.00005 -0.00020 -0.00003 -0.00018 -0.00079 -0.00006 0.00008 -0.00012 0.00045 -0.00004 0.00025 -0.00009 0.00006 -0.00023 0.00046 0.00036 0.00031 -0.00019 -0.00009 0.00008 0.00037 -0.00010 0.00001 0.00012 0.00025 0.00083 -0.00082 0.00013 -0.00015 0.00035 -0.00020 -0.00007 0.00047 0.00016 -0.00002 0.00016 0.00018 0.00019 -0.00045 0.00059 -0.00061 0.00100 -0.00022 -0.00016 -0.00010 -0.00073 0.00024 0.00073 0.00001 -0.00039 0.00032 0.00007 0.00014 -0.00054 0.00037 -0.00061 0.00039 -0.00018 0.00030 -0.00034 0.00045 -0.00005 0.00030 0.00003 -0.00022 0.00003 -0.00007 0.00002 0.00012 -0.00013 -0.00005 0.00103 -0.00071 -0.00005 -0.00001 -0.00009 0.00048 -0.00041 0.00013 0.00024 -0.00011 -0.00014 0.00011 0.00015 -0.00026 0.00011 -0.00004 -0.00007 0.00008 -0.00002 0.00022 -0.00016 -0.00011 -0.00002 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-0.00122 -0.00138 -0.00125 -0.00149 -0.00165 -0.00152 0.00028 -0.00035 0.00035 -0.00028 0.00021 -0.00042 0.00539 0.00581 0.00590 -0.00199 -0.00157 -0.00148 0.00182 0.00121 0.00138 0.00078 0.00018 0.00079 -0.00062 -0.00001 4.09416 4.04866 4.07818 2.77505 2.77185 2.38822 2.65001 1.88143 2.35871 2.81740 2.71812 2.64295 2.89587 2.09176 2.09048 2.68854 2.67777 2.88614 2.69586 2.69348 2.92659 2.89380 2.09744 2.10020 2.08169 2.90063 2.08134 2.10123 2.65881 2.66298 2.06161 2.08542 2.08235 2.08395 1.91743 1.90417 2.05493 2.15524 2.06922 1.91942 1.91099 1.89324 1.91963 1.92285 1.89734 2.11717 2.10884 2.05713 2.11754 2.14786 2.01630 1.96851 2.00882 1.86361 1.95786 1.85764 1.78860 1.91234 1.92664 1.84970 1.93118 1.93011 1.91233 2.02130 2.10545 2.15624 2.13899 2.10005 2.04358 2.02720 1.85723 1.93014 1.88478 1.86848 1.89216 2.11035 2.06484 2.10794 2.13884 2.00356 2.14079 2.08792 2.09608 2.09917 1.91397 1.95328 1.91473 1.89513 1.90300 1.88286 2.13353 1.94225 2.20132 1.15984 -0.97118 -3.04048 -0.79085 -2.88904 1.34266 0.04521 3.07519 -2.83032 1.34171 -0.72634 0.40635 -1.70480 2.51032 1.56505 -1.56661 -1.66681 1.48472 3.12336 -0.05428 0.07758 -3.10006 -0.94955 1.17875 -2.98223 1.15640 -2.99848 -0.87627 -3.03557 -0.90726 1.21494 0.03217 -3.13044 -3.11907 0.00151 -0.01561 3.13682 3.13559 0.00483 1.78039 -2.22590 -0.25401 -1.30011 0.97678 2.94868 0.02594 -3.09367 3.11079 -0.00881 -0.04933 3.09418 -3.13309 0.01041 -1.06263 1.04162 3.13096 2.91817 -1.26076 0.82857 0.97531 3.07957 -1.11428 0.64121 -2.61728 2.92324 -0.33524 -1.37421 1.65049 -2.93894 -0.85565 1.17856 0.23785 2.32114 -1.92784 -3.13434 0.00343 -0.00331 3.13446 3.13863 0.00087 -0.00474 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000072 0.009775 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.644394e-06 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 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 16 16 17 18 19 20 20 20 14 17 18 13 16 15 21 33 21 9 10 15 13 22 23 14 17 12 14 18 20 21 24 25 26 16 27 28 19 19 29 30 31 32 2.1669 2.1425 2.1581 1.4685 1.4666 1.2638 1.4022 0.9956 1.2481 1.491 1.4382 1.3984 1.5323 1.107 1.1063 1.4228 1.4168 1.5273 1.4266 1.4253 1.5486 1.5309 1.1103 1.1113 1.1017 1.5348 1.1015 1.1119 1.4068 1.4091 1.091 1.1035 1.1019 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 A57 A58 A59 13 21 9 9 10 8 8 8 13 13 22 8 8 14 12 12 14 11 11 11 20 20 21 4 4 4 9 9 25 1 1 10 5 5 8 4 4 4 15 15 27 2 2 10 3 3 11 17 17 18 12 12 12 30 30 31 6 6 7 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 16 33 10 15 15 13 22 23 22 23 23 14 17 17 14 18 18 20 21 24 21 24 24 9 25 26 25 26 26 10 11 11 8 16 16 15 27 28 27 28 28 10 19 19 11 19 19 18 29 29 30 31 32 31 32 32 7 12 12 109.8872 109.0758 117.7649 123.4387 118.5705 109.9852 109.4961 108.513 109.9777 110.1312 108.7062 121.3391 120.7975 117.8613 121.3174 123.086 115.5135 112.8114 115.0733 106.7913 112.1594 106.4555 102.4639 109.5723 110.3735 105.9806 110.656 110.5857 109.5724 115.8293 120.6133 123.5463 122.5565 120.2729 117.1232 116.147 106.4109 110.5954 107.9608 107.0847 108.4082 120.9005 118.3139 120.783 122.5381 114.7951 122.6668 119.6255 120.0981 120.2762 109.6634 111.9167 109.696 108.5889 109.0367 107.8781 122.2184 111.2857 126.1513 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 16 13 13 13 33 33 10 10 10 15 15 15 9 9 15 15 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 17 17 8 8 14 14 14 14 14 18 18 18 12 12 18 18 12 12 14 14 11 11 11 21 21 21 24 24 24 11 11 20 20 24 24 5 5 5 8 8 8 2 2 10 10 3 3 11 4 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 13 13 13 16 16 16 21 21 9 9 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 9 25 26 15 27 28 7 12 13 22 23 13 22 23 14 17 14 17 5 16 5 16 4 25 26 4 25 26 4 25 26 1 11 1 11 2 19 2 19 20 21 24 20 21 24 1 10 1 10 3 19 3 19 30 31 32 30 31 32 30 31 32 6 7 6 7 6 7 4 27 28 4 27 28 18 29 18 29 17 29 17 66.3889 -55.7118 -174.2712 -45.2867 -165.4651 76.9962 2.6058 176.2497 -162.0713 76.9703 -41.5414 23.4771 -97.4814 144.0069 89.6443 -89.8092 -95.6268 84.9196 179.1589 -3.3405 4.7493 -177.7501 -54.4445 67.4872 -170.9102 66.2242 -171.8441 -50.2415 -173.993 -52.0614 69.5413 1.8666 -179.3402 -178.6643 0.1289 -0.8051 179.7902 179.7229 0.3182 102.0821 -127.4861 -14.5273 -74.453 55.9787 168.9375 1.3666 -177.3712 178.1502 -0.5877 -2.7003 177.3599 -179.4207 0.6396 -60.842 59.7322 179.4347 167.2687 -72.1571 47.5454 55.9667 176.5409 -63.7566 36.7223 -149.9386 167.469 -19.1919 -78.7486 94.5905 -168.6977 -49.3577 67.1884 13.7415 133.0815 -110.3723 -179.6886 0.1268 -0.2689 179.5465 179.8198 0.0047 -0.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 614.8568100000002 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.125121 0.000000 6.176439 5.897798 0.000000 5.004274 4.963540 9.130653 0.000000 4.074915 3.959494 6.835887 3.624382 0.000000 4.647502 6.770877 3.458535 8.360987 7.177663 0.000000 5.507609 8.285371 3.575251 9.893896 8.105783 2.237793 0.000000 3.196119 3.333225 6.337350 2.804847 2.283599 5.847194 7.291285 0.000000 3.771955 3.818891 7.141084 2.414720 3.645268 6.116660 7.855995 1.489893 0.000000 3.051249 3.105579 4.894677 4.243702 2.770381 4.675852 6.054177 1.443250 2.496975 0.000000 3.081502 4.930611 3.112722 6.510936 4.561985 2.765777 3.657770 3.767903 4.613783 2.453521 0.000000 3.285480 6.442051 3.402854 7.603674 5.678165 2.375602 2.469754 5.000617 5.765199 3.835174 1.511596 0.000000 4.165454 5.055621 8.532469 1.440230 4.042989 7.306362 8.945953 2.457594 1.533485 3.757130 5.798525 6.787140 0.000000 2.121664 4.412905 4.404243 5.141313 3.509498 3.706905 4.859190 2.469756 3.363795 1.407441 1.406402 2.532301 4.442002 0.000000 3.773786 3.772417 7.141432 2.505906 1.215213 7.006332 8.210737 1.406703 2.539218 2.473405 4.639806 5.800986 2.841101 3.377932 0.000000 4.612759 4.758774 8.635846 1.433342 2.399764 8.240524 9.523409 2.500778 2.910274 3.844947 6.037625 7.116206 2.399636 4.697106 1.524862 0.000000 4.379264 2.105829 4.309397 5.057525 3.390384 4.877133 6.274496 2.474478 3.331306 1.404854 2.826962 4.338500 4.736401 2.426742 3.305178 4.682415 0.000000 4.386625 4.329446 2.110088 7.030431 4.917304 3.134301 4.055422 4.232469 5.083120 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5.513139 7.286880 6.788514 8.803350 8.544507 2.460409 2.585614 7.286766 1.808024 0.000000 5.647770 4.615805 9.174592 2.068094 2.665913 9.142469 10.407635 3.276976 3.777018 4.482602 6.796227 7.967398 3.321864 5.516163 2.147402 1.101488 5.046736 7.115540 6.378077 8.421828 9.251413 4.044707 4.804041 7.806538 3.677076 4.115304 0.000000 4.503536 5.618545 9.186301 2.129477 2.768407 8.604884 9.750932 3.137642 3.570635 4.394532 6.406236 7.325328 2.810786 5.036858 2.143508 1.111949 5.392569 7.073397 6.663065 7.786848 8.639414 4.275646 4.339678 6.938737 2.588518 3.726940 1.795342 0.000000 6.057758 3.115973 3.039396 7.143431 5.201802 5.043982 6.180000 4.650038 5.436488 3.441982 3.468776 4.769044 6.882945 3.893088 5.348713 6.732980 2.169917 2.173927 1.090957 5.338824 5.239632 5.214326 5.518411 5.582627 7.357923 7.551417 6.997468 7.489250 0.000000 3.745898 7.092039 4.483718 8.017404 5.189165 4.594421 3.956410 5.505500 6.628091 4.539922 2.818931 2.183052 7.507198 3.390917 5.754499 7.103317 5.103001 3.689957 4.755211 1.103481 3.492983 7.342611 6.375001 2.442869 7.129586 8.459988 7.730436 7.035368 5.579799 0.000000 5.015369 7.122040 3.033807 9.012879 6.151808 4.119036 3.169094 6.278794 7.358317 5.030467 2.844057 2.210409 8.480605 3.992373 6.712017 8.184595 5.145427 3.102280 4.326934 1.101858 2.933403 7.872750 7.060576 3.086182 8.280492 9.374939 8.742845 8.312318 4.898338 1.790795 0.000000 4.728025 8.322885 4.407142 9.427775 6.877397 4.072509 2.620342 6.839292 7.765185 5.759219 3.506359 2.182886 8.726066 4.454195 7.310373 8.658868 6.230469 4.295462 5.617867 1.102695 2.709087 8.447548 7.299946 2.495594 8.323139 9.579111 9.362002 8.599279 6.348697 1.796492 1.782141 0.000000 5.562217 7.753086 4.056491 9.352134 8.212062 0.995641 2.396217 6.833709 6.988279 5.708162 3.789365 3.288281 8.246098 4.730438 8.003949 9.253081 5.872327 4.093788 5.166226 4.510557 1.967229 7.290438 6.135955 3.582104 8.173995 8.669301 10.088250 9.552398 5.709641 5.409155 4.779656 4.634537 0.000000 0.1565406 0.0986133 0.0654813 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= 235 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 54060 LenC2= 9771 LenP2D= 31501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.16D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 235 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -891.042229015787 -890.503348081877 0.538880933910 -891.107335163714 -0.603987081837 -891.316315846842 -0.208980683128 -891.367779020369 -0.051463173527 -891.394104813289 -0.026325792920 -891.396345150734 -0.002240337445 -891.396818261743 -0.000473111009 -891.396878556841 -0.000060295098 -891.396882724286 -0.000004167446 -891.396883896098 -0.000001171812 -891.396883987679 -0.000000091580 -891.396884011201 -0.000000023523 -891.396884016006 -0.000000004805 -891.396884016546 -0.000000000539 -891.396884016633 -0.000000000088 -891.396884016647 -0.000000000014 -891.396884016645 0.000000000003 -891.396884017 18 8.643060124513e+02 -5.244339526131e+03 1.900324802986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189967 IEndB= 189967 NGot= 402653184 MDV= 402536264 LenX= 402536264 LenY= 402479654 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. Fock matrices will be formed incrementally for 20 cycles. 5.36744615e-02 -4.41291787e-01 -1.33136783e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 53 53 53 8 8 8 8 7 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 0.006648169 -0.009584996 0.001220067 0.010488713 0.005282670 -0.001107910 -0.012819433 0.008555971 0.001054845 0.018316653 0.003556453 -0.009450106 -0.021288076 0.022448020 0.063700451 0.018811262 0.006516999 -0.022844780 -0.064682726 -0.013445901 0.023308811 0.001426129 -0.001939248 -0.011148592 -0.000466444 -0.000369011 -0.006228609 0.022231357 -0.004690783 0.003659295 -0.009975534 -0.014319665 -0.003033192 -0.001957162 -0.013981354 0.002969624 0.003159467 0.001257179 -0.011979339 0.001011244 0.004478532 -0.000292718 0.009482184 -0.017854509 -0.050017850 0.010718349 0.005104078 0.004723943 -0.000426645 0.000871289 0.000034422 0.001014087 0.005316053 0.000412634 -0.003502265 0.015735157 -0.001827684 -0.005408476 -0.002611943 0.012367928 0.043692512 0.003832381 -0.016703568 -0.000348720 -0.006190901 0.001201853 0.001813690 0.000700243 0.004749877 -0.005260522 0.017552253 0.001787851 -0.005074528 -0.003241130 -0.000535991 -0.007562475 -0.001945676 -0.001980784 -0.008317856 -0.002947127 0.006263273 -0.003317423 0.001002736 0.005818083 0.000904254 -0.005257951 0.000433020 0.003826543 -0.001285155 0.001193645 0.000123526 0.001889862 -0.000788445 -0.001813724 -0.002333142 -0.001112980 -0.001446129 -0.002101385 0.004152926 0.064682726 0.014107742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.414531451922 -891.414554417723 -0.000022965801 -891.414546809700 0.000007608023 -891.414555790355 -0.000008980655 -891.414556038879 -0.000000248524 -891.414556075038 -0.000000036159 -891.414556080035 -0.000000004998 -891.414556080368 -0.000000000332 -891.414556080399 -0.000000000031 -891.414556080400 -0.000000000001 -891.414556080 10 8.634482032338e+02 -5.206821117830e+03 1.882061228505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189967 IEndB= 189967 NGot= 402653184 MDV= 402536264 LenX= 402536264 LenY= 402479654 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.820944 -18.782872 -18.777717 -18.745443 -14.058722 -10.051155 -10.014295 -9.990512 -9.989687 -9.986728 -9.984859 -9.968783 -9.966601 -9.962090 -9.959252 -9.950860 -9.949248 -9.899603 -1.027981 -0.971573 -0.949820 -0.948001 -0.886671 -0.828210 -0.767500 -0.738754 -0.716560 -0.712629 -0.671681 -0.663535 -0.651653 -0.638255 -0.624454 -0.607540 -0.571232 -0.568218 -0.547750 -0.515276 -0.489831 -0.481492 -0.472453 -0.457872 -0.441848 -0.431585 -0.425203 -0.421404 -0.417498 -0.401285 -0.399637 -0.387668 -0.384806 -0.381234 -0.367718 -0.360527 -0.357960 -0.352466 -0.344182 -0.339588 -0.331171 -0.327930 -0.324533 -0.298200 -0.293973 -0.290637 -0.285753 -0.259820 -0.254519 -0.252081 -0.250882 -0.246146 -0.239208 -0.234476 -0.230182 -0.225821 -0.205564 -0.116309 -0.083242 -0.080052 -0.074810 -0.073519 -0.058370 -0.039330 0.010323 0.015724 0.019455 0.027793 0.031677 0.036040 0.037831 0.041879 0.044136 0.051040 0.055218 0.065739 0.082164 0.102139 0.112642 0.116766 0.121373 0.123950 0.127355 0.130166 0.132310 0.141302 0.152975 0.154871 0.166181 0.167316 0.171965 0.175142 0.182398 0.192578 0.200851 0.205161 0.209918 0.214132 0.221636 0.228183 0.236785 0.254338 0.263523 0.266527 0.279220 0.287335 0.294142 0.296781 0.300213 0.304409 0.315528 0.327942 0.329396 0.335119 0.339223 0.340432 0.346979 0.352398 0.358860 0.367828 0.377352 0.385401 0.387838 0.402012 0.408338 0.416932 0.418456 0.433110 0.436221 0.445343 0.449899 0.464081 0.470443 0.477234 0.490760 0.494600 0.498281 0.516635 0.540598 0.547240 0.550368 0.593293 0.606880 0.615711 0.621824 0.640670 0.649314 0.675753 0.689001 0.718620 0.750729 0.754824 0.768528 0.778479 0.787492 0.800609 0.815983 0.824325 0.833076 0.835997 0.843101 0.856598 0.876162 0.887102 0.907401 0.911889 0.928869 0.958089 0.968090 0.977102 0.989822 1.000792 1.001572 1.025966 1.033557 1.049612 1.086345 1.093419 1.095464 1.103936 1.110908 1.119542 1.125805 1.155517 1.171692 1.198230 1.224756 1.247876 1.274063 1.347995 1.356205 1.381064 1.426364 1.519619 1.586379 1.667891 1.719448 1.724154 13.258735 14.014494 14.193228 22.261743 22.417865 22.427807 22.488287 22.529477 22.551478 22.570214 22.596208 22.608934 22.641659 22.662220 22.678892 22.787487 31.536223 41.450057 41.502956 41.537109 41.562408 29.115885 29.118005 29.116756 29.117178 22.045246 15.957455 15.957230 15.955477 15.955783 15.956183 15.955831 15.955149 15.958168 15.956832 15.957523 15.955861 15.953459 15.956586 2.508620 2.291225 2.551350 2.856001 2.077959 1.538897 1.470158 1.423255 1.492789 1.462305 1.227879 0.596018 0.946648 1.417944 1.571360 1.655815 1.488962 1.411560 1.585629 1.523337 1.224472 1.418440 1.405158 1.440083 1.339614 1.297378 2.076726 1.448110 1.351155 1.169210 1.454061 1.323515 1.321304 1.331267 1.603479 1.763387 1.877859 1.422488 1.293939 1.117326 1.299289 1.472675 1.350094 1.047031 1.143988 2.041838 2.190396 0.826960 0.742849 0.667767 0.704635 2.028632 2.048773 0.904602 1.228575 1.901164 2.403543 1.273873 1.529694 1.514964 1.348531 1.338364 2.118279 2.071886 0.865135 0.565022 0.375634 1.309511 0.694105 0.776328 0.818718 0.381399 0.396539 1.129830 0.551765 0.779655 1.455429 1.617771 1.311224 1.254014 1.601802 1.927655 1.501762 1.522077 1.722172 1.402067 1.654628 1.418332 1.545879 1.428567 1.199047 1.212754 1.241124 1.424489 1.539593 1.316298 1.308155 1.403961 1.557012 2.005230 1.447920 1.689661 1.345440 1.692164 1.471248 1.502702 1.534903 1.539750 1.642734 1.677603 1.822623 1.790185 1.622302 1.762236 1.858300 1.980955 1.801676 1.865672 2.179451 2.092845 2.143898 2.130758 1.706523 2.058761 2.014606 1.861541 1.957058 2.032384 1.752839 1.777638 1.773258 1.974714 2.346298 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03872 0.96883 1.05354 0.71462 1.05522 0.79442 0.33207 0.83548 0.03982 0.01470 0.02986 1.03782 0.96679 0.86986 0.89863 1.05633 0.52808 0.58391 0.83416 0.01943 0.02810 0.02617 1.03918 0.96830 0.77095 0.99453 1.06151 0.38824 0.71688 0.84459 0.01162 0.02750 0.02802 1.13243 0.85933 0.95137 0.89979 1.14276 1.28615 0.97270 0.37623 0.43164 0.18281 1.13253 0.85916 0.97390 0.86910 1.25588 1.04131 1.07689 0.39934 0.36240 0.26151 1.13237 0.85936 0.95419 0.89198 1.18016 1.26460 0.99880 0.39996 0.50215 0.21828 1.13254 0.85913 0.97852 0.84998 1.06182 1.02021 1.29226 0.20941 0.36135 0.44343 1.15917 0.83101 0.81159 0.75611 0.95842 1.16617 0.96286 0.13307 0.42557 0.09385 1.17433 0.81419 0.73648 0.62171 0.91114 0.93481 0.78952 0.11051 0.17440 0.09971 1.17433 0.81397 0.75755 0.31514 0.83728 0.90071 0.84253 -0.11097 -0.44449 0.13290 1.17438 0.81388 0.75554 0.39022 0.89814 0.88981 0.79180 -0.25077 -0.39428 0.12918 1.17426 0.81396 0.72234 0.63925 0.86042 0.91564 0.87612 0.09027 0.18245 0.08142 1.17439 0.81415 0.74323 0.62924 0.81887 0.88611 0.89027 0.08919 0.12164 0.14408 1.17457 0.81367 0.73798 0.81795 0.92267 0.76838 0.81541 0.25973 0.11295 0.30217 1.17456 0.81409 0.79221 0.24787 0.88952 0.74935 0.83744 0.07842 0.15282 0.08064 1.17438 0.81408 0.74542 0.64430 0.88170 0.96941 0.75697 0.13839 0.20266 0.07391 1.17454 0.81379 0.74115 0.76236 0.85695 0.85934 0.80742 0.15473 0.06996 0.28375 1.17454 0.81376 0.73884 0.78172 0.80086 0.90234 0.81309 0.13003 0.14048 0.28713 1.17438 0.81399 0.75893 0.50289 0.88862 0.95716 0.77770 -0.14961 0.19044 0.19199 1.17423 0.81433 0.72389 0.70487 0.93003 0.94456 0.83727 0.19062 0.22065 0.12193 1.17471 0.81388 0.80744 0.25995 0.88546 0.71037 0.81651 0.09516 0.18668 0.09855 0.51102 0.23212 0.51012 0.25018 0.50179 0.25191 0.51219 0.27410 0.51354 0.25346 0.50847 0.22670 0.50731 0.25896 0.51132 0.21069 0.50939 0.25295 0.50805 0.25822 0.50680 0.24161 0.47220 0.14454 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 I I I O O O O N 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 0.122717 0.150722 0.148665 -0.235208 -0.232005 -0.401851 -0.208657 -0.297816 -0.366801 0.781059 0.802105 -0.356127 -0.311161 -0.725477 0.183067 -0.401213 -0.523999 -0.582791 -0.106496 -0.662377 0.151296 0.256861 0.239700 0.246300 0.213703 0.232991 0.264824 0.233732 0.277990 0.237657 0.233736 0.251594 0.383258 0.00000 8.30948376e-02 -4.85131858e-01 -1.45365176e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2112 -1.2331 -3.6948 3.9009 -177.0769 -155.8413 -165.4475 -7.6417 -1.9290 -0.9744 -10.9550 10.2806 0.6744 -7.6417 -1.9290 -0.9744 103.7553 -129.5530 -37.0399 40.0593 -9.5866 -20.2148 -2.3713 -61.2784 0.5195 -3.8800 -9257.8514 -3417.7591 -996.3577 -87.4065 291.8926 108.5172 75.1322 63.1499 122.6326 -1887.4144 -1389.7507 -780.2894 47.2765 2.9376 40.8707 0 -891.4145561 4.72E-9 8.615E-5 -8.1447721,7.6433512,0.5014209,-5.6814072,-1.4341886,-0.724449 C01 [X(C13H12I3N1O4)] 0.0830948 -0.4851319 -1.4536518 @ 0.000150832 0.000096309 -0.000039535 -0.000014771 0.000017044 0.000026310 0.000024487 0.000007147 -0.000022484 0.000068015 0.000018478 -0.000138696 -0.000042155 0.000160622 0.000023174 0.000054211 0.000069861 -0.000093377 -0.000131738 -0.000008105 0.000108138 0.000180512 -0.000184141 -0.000224838 -0.000121853 0.000042604 -0.000098535 -0.000112219 -0.000011106 0.000065789 0.000076670 -0.000034645 -0.000009299 0.000035446 -0.000068121 0.000075501 0.000104383 0.000004020 0.000043272 0.000125220 -0.000078554 -0.000043324 -0.000171009 -0.000338698 0.000316826 0.000107368 0.000126052 -0.000061185 0.000041441 0.000065055 0.000001390 -0.000065860 0.000044454 0.000049924 -0.000086637 0.000051406 -0.000004101 -0.000005701 -0.000030443 0.000041334 -0.000068656 -0.000046453 -0.000128906 -0.000007045 -0.000009253 0.000010394 -0.000020565 0.000053702 0.000062252 -0.000078614 0.000170159 0.000027467 -0.000021455 -0.000026037 -0.000017161 -0.000019627 0.000000214 0.000023238 0.000017519 -0.000063290 -0.000012283 -0.000055264 -0.000006945 -0.000015903 0.000000856 0.000007403 -0.000005178 0.000039492 -0.000024233 0.000011829 0.000008727 0.000024072 0.000015920 -0.000026249 -0.000026560 0.000009625 0.000014237 -0.000002017 0.000002423 614.8568100000002 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210853 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 614.8568100000002 0 1 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16783.inp" -scrdir="/scratch/" chk=000210853-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210853 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 33 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 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 5 5 5 0 0 0 0 2 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 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| 0.000680 0.000125 0.054384 0.016119 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.371039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.8970680601 237 537 237 75 75 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 33 33 33 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 0 614.8568100000002 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.140921 0.000000 6.292647 6.029397 0.000000 5.132978 4.790368 9.225047 0.000000 4.045364 3.960828 6.890641 3.699263 0.000000 4.654866 6.968072 3.634793 8.481061 7.225500 0.000000 5.543283 8.505189 3.784201 10.057013 8.137004 2.321663 0.000000 3.197859 3.308937 6.419422 2.836104 2.335561 5.907562 7.382043 0.000000 3.736621 3.848089 7.232419 2.451966 3.707274 6.161891 7.940970 1.491023 0.000000 3.066966 3.116971 4.981934 4.263569 2.775027 4.765690 6.169303 1.438163 2.507850 0.000000 3.143098 5.015829 3.161865 6.623166 4.573966 2.818547 3.719762 3.820901 4.665991 2.510484 0.000000 3.370973 6.542086 3.462809 7.758590 5.672965 2.422490 2.481128 5.067060 5.832511 3.903763 1.527275 0.000000 4.253187 4.980640 8.664063 1.468551 4.095183 7.423781 9.108142 2.476428 1.532274 3.793105 5.921008 6.947730 0.000000 2.166928 4.439784 4.460362 5.239556 3.505347 3.742685 4.920108 2.494184 3.383784 1.422753 1.426565 2.575384 4.541905 0.000000 3.755104 3.701609 7.193379 2.547589 1.263785 7.042093 8.261116 1.398428 2.544937 2.438761 4.659860 5.827333 2.847938 3.373814 0.000000 4.668987 4.607217 8.701596 1.466605 2.430679 8.314510 9.620219 2.503605 2.923276 3.830193 6.099393 7.201675 2.402680 4.742920 1.534754 0.000000 4.408282 2.142495 4.379831 5.036272 3.405186 5.009199 6.426273 2.482396 3.373474 1.416832 2.873927 4.400264 4.761503 2.432229 3.278280 4.644655 0.000000 4.451043 4.405728 2.158087 7.083828 4.925078 3.271950 4.209455 4.266643 5.129895 2.828497 1.425251 2.596243 6.530689 2.412039 5.089638 6.580331 2.434043 0.000000 4.967032 3.070580 3.032103 6.427980 4.455934 4.380758 5.590394 3.771986 4.624771 2.454922 2.486973 3.898088 6.064544 2.802150 4.550305 5.987051 1.406788 1.409131 0.000000 4.154132 7.244291 3.729400 8.549870 5.903966 3.782579 2.910749 5.894998 6.898765 4.762071 2.562124 1.548561 7.920454 3.533148 6.358432 7.761100 5.172283 3.315550 4.582059 0.000000 4.529269 7.356588 3.327780 8.848086 7.064379 1.402196 1.248127 6.170001 6.703979 4.964003 2.580314 1.530930 7.901195 3.738594 7.105646 8.456474 5.267675 3.197269 4.543640 2.555425 0.000000 4.735896 3.279557 7.335401 2.758257 4.225343 6.521611 8.435069 2.133142 1.106992 2.917653 5.138308 6.430491 2.175392 4.010511 3.112933 3.425030 3.327649 5.323487 4.580044 7.533418 7.187270 0.000000 3.317162 4.494292 6.926971 3.411189 4.405863 5.360697 7.233038 2.120031 1.106292 2.651970 4.291676 5.300118 2.176828 3.115544 3.357143 3.870309 3.611260 4.901355 4.642033 6.521049 6.010838 1.798568 0.000000 2.632813 6.949465 4.548403 7.446417 5.673373 2.743386 2.941135 4.953358 5.590796 4.030461 2.131924 1.110307 6.535557 2.610121 5.704664 6.944272 4.834843 3.455957 4.615595 2.145909 2.076114 6.329348 4.971856 0.000000 3.659727 5.768186 8.821619 2.127914 4.166966 7.340103 8.858322 2.802289 2.187298 4.031744 5.868905 6.697083 1.111320 4.469648 3.045306 2.628961 5.217145 6.693085 6.439815 7.606534 7.702794 3.099537 2.478983 6.136416 0.000000 5.086177 5.554406 9.375062 2.064245 5.163811 7.922802 9.751471 3.432509 2.179122 4.654368 6.717379 7.724915 1.101657 5.393679 3.905573 3.329659 5.513139 7.286880 6.788514 8.803351 8.544508 2.460409 2.585614 7.286766 1.808024 0.000000 5.647771 4.615805 9.174592 2.068093 2.665913 9.142470 10.407635 3.276976 3.777019 4.482602 6.796227 7.967398 3.321864 5.516163 2.147402 1.101489 5.046736 7.115540 6.378077 8.421828 9.251413 4.044707 4.804041 7.806538 3.677076 4.115304 0.000000 4.503535 5.618545 9.186302 2.129477 2.768408 8.604885 9.750932 3.137642 3.570636 4.394532 6.406236 7.325327 2.810787 5.036857 2.143509 1.111948 5.392569 7.073396 6.663065 7.786848 8.639414 4.275647 4.339679 6.938737 2.588517 3.726940 1.795342 0.000000 6.057758 3.115973 3.039396 7.143430 5.201801 5.043982 6.180001 4.650038 5.436487 3.441982 3.468777 4.769045 6.882945 3.893088 5.348712 6.732980 2.169916 2.173927 1.090958 5.338824 5.239633 5.214326 5.518411 5.582627 7.357923 7.551417 6.997468 7.489250 0.000000 3.745899 7.092040 4.483719 8.017405 5.189165 4.594421 3.956410 5.505501 6.628091 4.539922 2.818930 2.183052 7.507198 3.390917 5.754499 7.103317 5.103002 3.689958 4.755211 1.103481 3.492983 7.342611 6.375001 2.442869 7.129586 8.459989 7.730436 7.035368 5.579800 0.000000 5.015370 7.122040 3.033807 9.012880 6.151809 4.119036 3.169093 6.278795 7.358317 5.030467 2.844056 2.210409 8.480605 3.992373 6.712017 8.184596 5.145428 3.102281 4.326934 1.101858 2.933402 7.872751 7.060576 3.086182 8.280491 9.374939 8.742846 8.312318 4.898339 1.790796 0.000000 4.728026 8.322886 4.407142 9.427775 6.877398 4.072509 2.620342 6.839293 7.765185 5.759219 3.506358 2.182886 8.726066 4.454196 7.310374 8.658868 6.230470 4.295462 5.617867 1.102695 2.709087 8.447549 7.299946 2.495594 8.323139 9.579111 9.362003 8.599279 6.348697 1.796493 1.782142 0.000000 5.562217 7.753086 4.056491 9.352134 8.212062 0.995641 2.396217 6.833709 6.988279 5.708162 3.789365 3.288281 8.246097 4.730439 8.003949 9.253081 5.872326 4.093788 5.166226 4.510557 1.967229 7.290439 6.135954 3.582104 8.173995 8.669301 10.088250 9.552398 5.709641 5.409155 4.779656 4.634536 0.000000 C13H12I3NO4 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 0 614.8568100000002 AuxInfo=1/0/N:20,9,13,19,16,12,18,17,15,11,14,10,21,3,2,1,8,5,6,7,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:33IIIOO1OO1NCC3C3CCC3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s11;s4s9;s1s10s11;s5s8;s4s15;s2s10;s3s11;s17s18;s12;s6s7s12;s9;s9;s12;s13;s13;s16;s16;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1565406 0.0986133 0.0654813 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= 54060 LenC2= 9771 LenP2D= 31501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.16D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 235 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -891.066014595134 -890.434975826251 0.631038768884 -891.010344386528 -0.575368560277 -891.288021923355 -0.277677536827 -891.398781030003 -0.110759106647 -891.405785222799 -0.007004192796 -891.413113444340 -0.007328221541 -891.414371786086 -0.001258341747 -891.414530740773 -0.000158954686 -891.414558343877 -0.000027603104 -891.414560948645 -0.000002604768 -891.414561737552 -0.000000788907 -891.414561880131 -0.000000142579 -891.414561886394 -0.000000006263 -891.414561887034 -0.000000000639 -891.414561887081 -0.000000000047 -891.414561887089 -0.000000000008 -891.414561887105 -0.000000000015 -891.414561887 18 8.634481132899e+02 -5.206821533446e+03 1.882061790209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 190351 IEndB= 190351 NGot= 402653184 MDV= 402535880 LenX= 402535880 LenY= 402479270 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652613 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.28D+02 9.72D+00. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.44D+02 3.06D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.39D-01 1.04D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.59D-04 1.99D-03. 88 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.84D-07 4.16D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.03D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.22D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.019 -0.602 257.375 4.845 -2.424 142.513 525.964 -1.731 473.208 22.356 -5.862 253.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5421.100S 2017-11-20T14:33:49.000+01:00 -18.82093 -18.78290 -18.77771 -18.74544 -14.05872 -10.05114 -10.01429 -9.99051 -9.98968 -9.98673 -9.98486 -9.96878 -9.96661 -9.96209 -9.95925 -9.95085 -9.94925 -9.89960 -1.02797 -0.97158 -0.94983 -0.94799 -0.88667 -0.82821 -0.76749 -0.73874 -0.71656 -0.71262 -0.67168 -0.66353 -0.65165 -0.63825 -0.62445 -0.60754 -0.57123 -0.56821 -0.54775 -0.51527 -0.48983 -0.48149 -0.47246 -0.45787 -0.44184 -0.43159 -0.42520 -0.42140 -0.41749 -0.40128 -0.39963 -0.38767 -0.38480 -0.38123 -0.36772 -0.36052 -0.35796 -0.35246 -0.34417 -0.33957 -0.33116 -0.32792 -0.32453 -0.29819 -0.29397 -0.29064 -0.28574 -0.25979 -0.25452 -0.25207 -0.25087 -0.24614 -0.23922 -0.23446 -0.23018 -0.22582 -0.20557 -0.11631 -0.08324 -0.08004 -0.07480 -0.07350 -0.05836 -0.03933 0.01031 0.01573 0.01946 0.02778 0.03167 0.03604 0.03782 0.04191 0.04417 0.05105 0.05526 0.06573 0.08217 0.10214 0.11264 0.11676 0.12137 0.12395 0.12736 0.13017 0.13230 0.14129 0.15297 0.15484 0.16617 0.16731 0.17197 0.17516 0.18240 0.19257 0.20085 0.20514 0.20993 0.21416 0.22163 0.22817 0.23676 0.25431 0.26347 0.26649 0.27919 0.28731 0.29414 0.29672 0.30016 0.30439 0.31554 0.32798 0.32941 0.33510 0.33922 0.34045 0.34701 0.35239 0.35887 0.36783 0.37737 0.38540 0.38788 0.40200 0.40835 0.41695 0.41844 0.43311 0.43614 0.44528 0.44990 0.46410 0.47044 0.47724 0.49076 0.49460 0.49826 0.51666 0.54061 0.54725 0.55040 0.59332 0.60692 0.61574 0.62184 0.64068 0.64932 0.67577 0.68901 0.71861 0.75075 0.75483 0.76854 0.77850 0.78751 0.80062 0.81599 0.82432 0.83307 0.83601 0.84309 0.85658 0.87616 0.88711 0.90740 0.91191 0.92885 0.95810 0.96810 0.97711 0.98981 1.00079 1.00161 1.02597 1.03353 1.04958 1.08632 1.09340 1.09547 1.10393 1.11090 1.11953 1.12580 1.15552 1.17169 1.19824 1.22476 1.24793 1.27402 1.34802 1.35623 1.38104 1.42639 1.51963 1.58643 1.66786 1.71946 1.72415 13.25877 14.01451 14.19326 22.26175 22.41787 22.42782 22.48829 22.52948 22.55148 22.57021 22.59621 22.60894 22.64166 22.66223 22.67890 22.78749 31.53622 41.45006 41.50293 41.53712 41.56241 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 I I I O O O O N 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 0.122846 0.150882 0.148592 -0.235092 -0.232055 -0.401883 -0.208718 -0.297751 -0.367141 0.780783 0.802173 -0.356141 -0.311141 -0.725661 0.183397 -0.401337 -0.524030 -0.582621 -0.106594 -0.662383 0.151420 0.256985 0.239700 0.246262 0.213707 0.232997 0.264837 0.233715 0.278009 0.237670 0.233736 0.251594 0.383243 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 21 I I I O O O O N C C C C C C C C C C C C C 0.122846 0.150882 0.148592 -0.235092 -0.232055 -0.018640 -0.208718 -0.297751 0.129545 0.780783 0.802173 -0.109879 0.135563 -0.725661 0.183397 0.097214 -0.524030 -0.582621 0.171415 0.060617 0.151420 0.00000 1.50863876e-01 3.36616269e-01 1.48966258e+00 3.11019176e+02 -6.01891920e-01 2.57375375e+02 4.84527048e+00 -2.42386265e+00 1.42513451e+02 -3.8777 -0.0004 0.0004 0.0005 1.3917 7.4858 24.6526 27.9343 45.8808 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 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 24.6304 27.9307 45.8628 50.1276 56.5621 76.1880 83.1559 88.6424 100.9228 112.3729 113.6296 142.9493 152.0842 160.0396 160.9044 168.6304 174.6615 193.9908 265.9582 301.7142 306.4381 335.1412 341.5167 373.1472 400.7460 457.3673 461.5096 480.3508 487.6254 509.8525 524.7958 560.6762 590.5810 614.9028 633.2586 640.9206 676.5059 697.2410 713.0004 756.4193 780.2328 819.8174 849.4677 879.0715 922.9136 964.4003 965.4667 995.7539 1010.4469 1024.6864 1034.8006 1068.0197 1092.7507 1102.9656 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