Gaussian 09 GINC-KIMIK2019 CBGUSER 000052540 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.26389999999986 0 1 AuxInfo=1/0/N:16,17,12,13,7,6,9,8,11,10,15,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:11.3,12.3,15.1,16.1/rA:40SS1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s5;s5;s1s2s5;s3s4s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-869.inp" -scrdir="/scratch/" chk=000052540.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052540 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 32 32 16 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 10 14 14 15 40 15 12 13 14 7 8 18 19 9 20 21 10 22 23 11 24 25 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.8168 1.7759 1.6898 1.359 0.9811 1.2231 1.465 1.4661 1.409 1.5315 1.5335 1.0965 1.0951 1.5339 1.0971 1.0969 1.5282 1.0973 1.0974 1.5294 1.0977 1.0977 1.0956 1.0951 1.5124 1.0955 1.0959 1.5148 1.0936 1.0961 1.5147 1.0914 1.0963 1.0947 1.0945 1.0945 1.0947 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 15 12 12 13 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 15 15 28 5 5 5 16 16 30 5 5 5 17 17 32 1 1 2 3 3 4 12 12 12 34 34 35 13 13 13 37 37 38 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 14 40 13 14 14 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 2 5 5 4 11 11 34 35 36 35 36 36 37 38 39 38 39 39 98.807 111.8614 113.619 122.3824 123.998 111.0424 109.5392 108.4068 109.6127 110.8868 107.265 113.551 109.1256 109.4667 108.7706 108.9191 106.7855 113.672 108.9419 109.7268 108.2636 109.583 106.3844 115.0786 108.8945 108.7177 108.678 109.1196 105.9665 112.8517 109.5537 108.3987 109.1794 109.2972 107.4119 113.3456 109.5814 109.1183 108.0224 107.9003 108.7696 111.489 110.5638 109.2182 109.5423 109.9385 105.9377 111.4919 111.4346 108.8779 109.7361 109.6399 105.4717 117.4503 116.827 125.7198 122.9805 111.4907 125.5119 111.4024 111.5647 110.2721 107.4867 107.9194 108.0428 111.4504 111.53 110.2552 107.514 107.9048 108.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 10 10 40 40 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 14 14 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 26 27 2 5 4 11 16 30 31 16 30 31 17 32 33 17 32 33 1 2 1 2 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 15 28 29 15 28 29 15 28 29 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 163.0664 41.1955 -75.728 90.5782 -90.0033 0.5372 179.1164 88.6717 -149.2113 -33.0203 -91.6036 30.5134 146.7045 88.1153 -148.8961 -32.9758 -91.6043 31.3843 147.3046 -179.3657 -0.0014 0.3301 179.6944 -179.4051 -57.8932 58.6433 59.3867 -179.1014 -62.5649 -57.3577 64.1542 -179.3093 -179.8755 -59.0636 57.033 -58.7105 62.1014 178.198 59.5323 -179.6558 -63.5592 176.5457 54.2768 -60.744 54.8358 -67.4331 177.5461 -61.1988 176.5323 61.5114 -62.0248 60.0567 177.2811 176.7834 -61.1351 56.0892 61.1454 -176.773 -59.5487 177.7579 -61.4986 57.4979 -59.8567 60.8867 179.8832 55.263 176.0065 -64.997 -174.9761 3.5596 63.4034 -118.0609 -54.0267 124.5091 -60.5819 59.5461 179.6126 176.7138 -63.1583 56.9082 60.6918 -179.1803 -59.1138 -60.2837 59.8883 179.9092 175.7628 -64.0652 55.9557 60.3619 -179.4661 -59.4452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 10072 LenP2D= 30497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.12D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00316 0.00323 0.00355 0.00377 0.00460 0.00553 0.00563 0.00605 0.00735 0.00868 0.01053 0.01376 0.01724 0.02232 0.03366 0.03494 0.03517 0.03542 0.03643 0.04312 0.04374 0.04540 0.04670 0.04751 0.04798 0.04813 0.04890 0.05114 0.05231 0.05342 0.05492 0.05647 0.05676 0.05769 0.05835 0.06076 0.08238 0.08322 0.08405 0.08682 0.09452 0.09538 0.09635 0.11256 0.12146 0.12214 0.12252 0.12407 0.12866 0.12908 0.13301 0.13865 0.14076 0.14915 0.15893 0.16004 0.16024 0.16119 0.16145 0.16351 0.20684 0.21196 0.21417 0.21767 0.21903 0.22098 0.22310 0.22755 0.23857 0.24616 0.24941 0.25215 0.25670 0.27994 0.29108 0.29346 0.29550 0.29648 0.30304 0.30791 0.31129 0.32233 0.33649 0.33932 0.33943 0.33996 0.34003 0.34027 0.34049 0.34093 0.34121 0.34144 0.34191 0.34202 0.34240 0.34279 0.34294 0.34301 0.34320 0.34329 0.34384 0.34485 0.34660 0.34926 0.35867 0.36144 0.37613 0.48115 0.50900 0.51938 0.52299 0.56140 0.90445 RFO step: Lambda=-2.57410653D-07. 1 2 3 0.00133714 0.00000136 0.00000000 0.00000050 0.00000024 0.00000024 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 R36 R37 R38 R39 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.57479 3.52897 3.23847 2.65883 1.88212 2.36277 2.81529 2.81412 2.59180 2.91949 2.91709 2.09838 2.09549 2.91850 2.09791 2.09871 2.90317 2.09977 2.09146 2.91050 2.09154 2.09187 2.08792 2.08717 2.86448 2.09429 2.09351 2.91424 2.08505 2.09033 2.91738 2.08651 2.08935 2.08893 2.08427 2.08864 2.08816 2.08453 2.08876 1.77457 1.90226 2.01706 2.10022 2.16589 1.96506 1.90887 1.91063 1.91182 1.90544 1.85899 1.97049 1.90378 1.90706 1.91202 1.91220 1.85467 1.99916 1.90661 1.92874 1.87096 1.89663 1.85554 1.95559 1.91797 1.91836 1.90950 1.90953 1.84987 1.97767 1.81101 1.83981 1.96273 1.94209 1.92271 1.97836 1.93789 1.94018 1.87906 1.88191 1.83980 1.96031 1.88251 1.87051 1.91776 1.93553 1.89503 1.96918 1.90356 1.86682 1.92807 1.92580 1.86662 2.14215 1.97069 2.17033 2.12240 1.93632 2.22446 1.94726 1.91853 1.91963 1.89856 1.88676 1.89195 1.94092 1.93154 1.92048 1.89260 1.88588 1.89103 -1.56345 2.58587 0.56431 0.01915 -3.12596 0.00205 -3.13754 1.59101 -2.57633 -0.53888 -1.54556 0.57028 2.60773 1.55809 -2.57561 -0.56266 -1.58874 0.56075 2.57370 -3.10586 0.03216 0.04120 -3.10397 -3.14003 -1.01006 1.01059 1.01346 -3.13975 -1.11911 -1.01723 1.11274 3.13339 -3.13943 -1.04081 0.99476 -1.01140 1.08722 3.12279 1.01801 3.11663 -1.13099 -3.14075 1.01567 -1.01369 1.01710 -1.10966 -3.13902 -1.01108 -3.13784 1.11599 -1.12787 0.91915 3.08574 3.03701 -1.19916 0.96744 1.03831 3.08533 -1.03126 -3.13230 -1.01456 1.02772 -1.00070 1.11704 -3.12387 1.01877 3.13651 -1.10440 -3.12095 0.02279 1.01178 -2.12766 -0.96549 2.17825 -1.02253 1.08519 -3.11614 -3.11803 -1.01031 1.07154 1.06997 -3.10549 -1.02364 -1.01586 1.08891 -3.10485 3.13152 -1.04688 1.04254 1.07114 -3.10727 -1.01784 0.00010 -0.00001 0.00004 0.00006 -0.00002 -0.00012 0.00004 0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00008 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00021 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00011 -0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00014 0.00010 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00006 0.00003 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00038 -0.00005 -0.00004 0.00006 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00008 0.00006 -0.00002 0.00007 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00006 0.00006 -0.00001 -0.00005 0.00002 -0.00008 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00004 -0.00004 0.00011 -0.00004 0.00004 -0.00008 0.00001 0.00003 0.00010 -0.00013 -0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00007 -0.00005 0.00001 0.00004 0.00005 0.00002 0.00055 0.00054 0.00060 -0.00022 -0.00045 -0.00007 0.00010 0.00003 -0.00004 0.00000 -0.00015 -0.00023 -0.00018 0.00003 0.00013 0.00018 0.00023 0.00033 0.00038 -0.00011 -0.00034 -0.00031 -0.00055 -0.00012 -0.00013 -0.00011 -0.00011 -0.00013 -0.00010 -0.00013 -0.00015 -0.00012 0.00043 0.00032 0.00032 0.00043 0.00032 0.00032 0.00040 0.00029 0.00029 0.00022 0.00019 0.00019 0.00020 0.00018 0.00017 0.00022 0.00019 0.00019 -0.00012 -0.00003 -0.00015 0.00002 0.00011 -0.00001 -0.00001 0.00007 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00012 0.00006 -0.00016 0.00002 -0.00011 0.00007 0.00003 0.00004 0.00000 0.00012 0.00013 0.00009 0.00008 0.00009 0.00006 -0.00010 -0.00013 -0.00013 -0.00025 -0.00027 -0.00027 -0.00023 -0.00026 -0.00026 0.00052 -0.00022 0.00009 0.00017 -0.00005 -0.00014 0.00013 0.00017 -0.00005 -0.00008 0.00019 -0.00007 -0.00002 0.00003 -0.00001 -0.00004 -0.00025 -0.00005 -0.00005 -0.00005 0.00000 -0.00002 -0.00027 0.00028 -0.00014 -0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00011 -0.00010 -0.00005 -0.00007 -0.00005 0.00000 -0.00003 -0.00005 -0.00005 0.00005 -0.00005 0.00013 -0.00010 -0.00003 0.00013 -0.00006 -0.00012 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00006 0.00002 -0.00002 0.00007 -0.00004 0.00000 -0.00003 0.00003 0.00008 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00012 -0.00050 0.00009 -0.00017 0.00047 0.00007 -0.00008 -0.00013 0.00010 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00019 -0.00013 -0.00002 0.00001 -0.00021 -0.00007 0.00021 -0.00008 0.00014 0.00019 -0.00012 -0.00006 -0.00001 -0.00005 0.00007 -0.00019 0.00019 0.00001 -0.00007 0.00006 0.00000 -0.00016 0.00018 -0.00006 0.00004 0.00007 -0.00007 0.00161 0.00142 0.00105 -0.00047 0.00007 0.00008 -0.00034 0.00061 0.00081 0.00079 0.00000 0.00021 0.00019 0.00007 0.00019 0.00021 0.00070 0.00082 0.00084 -0.00031 0.00024 -0.00097 -0.00042 -0.00024 -0.00016 -0.00014 -0.00028 -0.00019 -0.00018 -0.00018 -0.00010 -0.00009 0.00090 0.00093 0.00098 0.00090 0.00094 0.00099 0.00093 0.00097 0.00102 -0.00004 -0.00007 -0.00002 -0.00010 -0.00013 -0.00008 -0.00011 -0.00015 -0.00009 0.00005 0.00027 0.00082 -0.00002 0.00019 0.00075 -0.00004 0.00018 0.00073 -0.00037 -0.00025 -0.00037 -0.00037 -0.00024 -0.00036 -0.00040 -0.00028 -0.00040 -0.00052 -0.00097 -0.00054 -0.00099 -0.00062 -0.00107 0.00048 0.00039 0.00052 0.00038 0.00029 0.00042 0.00037 0.00029 0.00041 -0.00025 -0.00018 -0.00019 -0.00013 -0.00007 -0.00007 -0.00039 -0.00032 -0.00033 0.00045 -0.00036 0.00019 0.00017 -0.00004 -0.00011 0.00013 0.00018 0.00002 -0.00005 0.00012 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00019 -0.00006 -0.00006 -0.00004 0.00000 -0.00003 -0.00022 0.00025 -0.00017 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00011 -0.00009 -0.00008 -0.00007 -0.00005 -0.00001 -0.00004 -0.00005 -0.00005 0.00043 -0.00009 0.00009 -0.00004 -0.00005 0.00015 -0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00008 0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00004 0.00004 0.00008 -0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00005 0.00018 -0.00052 0.00004 -0.00015 0.00039 0.00008 -0.00005 -0.00013 0.00010 0.00002 -0.00002 -0.00006 -0.00005 0.00006 0.00016 -0.00013 0.00002 -0.00003 -0.00010 -0.00011 0.00024 -0.00016 0.00016 0.00022 -0.00002 -0.00019 -0.00005 -0.00002 0.00007 -0.00017 0.00015 -0.00001 -0.00005 0.00008 0.00000 -0.00023 0.00013 -0.00005 0.00009 0.00012 -0.00005 0.00216 0.00196 0.00165 -0.00069 -0.00039 0.00001 -0.00024 0.00064 0.00077 0.00080 -0.00015 -0.00002 0.00000 0.00010 0.00032 0.00039 0.00093 0.00115 0.00122 -0.00042 -0.00011 -0.00129 -0.00097 -0.00035 -0.00029 -0.00025 -0.00039 -0.00032 -0.00028 -0.00031 -0.00025 -0.00021 0.00132 0.00125 0.00130 0.00133 0.00126 0.00131 0.00133 0.00126 0.00131 0.00018 0.00013 0.00018 0.00010 0.00005 0.00009 0.00010 0.00005 0.00010 -0.00007 0.00023 0.00067 0.00000 0.00030 0.00074 -0.00005 0.00025 0.00068 -0.00042 -0.00027 -0.00041 -0.00039 -0.00025 -0.00038 -0.00039 -0.00025 -0.00038 -0.00063 -0.00091 -0.00070 -0.00097 -0.00073 -0.00101 0.00050 0.00043 0.00052 0.00049 0.00042 0.00051 0.00045 0.00038 0.00047 -0.00035 -0.00031 -0.00032 -0.00038 -0.00033 -0.00034 -0.00062 -0.00058 -0.00059 3.57524 3.52861 3.23866 2.65900 1.88207 2.36265 2.81541 2.81430 2.59182 2.91944 2.91721 2.09831 2.09547 2.91850 2.09788 2.09868 2.90299 2.09971 2.09140 2.91047 2.09154 2.09184 2.08770 2.08741 2.86431 2.09426 2.09352 2.91421 2.08504 2.09030 2.91749 2.08642 2.08927 2.08886 2.08422 2.08863 2.08812 2.08448 2.08871 1.77500 1.90217 2.01714 2.10019 2.16585 1.96521 1.90881 1.91055 1.91181 1.90544 1.85900 1.97051 1.90382 1.90703 1.91204 1.91213 1.85470 1.99910 1.90660 1.92876 1.87094 1.89667 1.85557 1.95567 1.91794 1.91831 1.90952 1.90952 1.84987 1.97772 1.81120 1.83929 1.96277 1.94193 1.92310 1.97844 1.93784 1.94006 1.87916 1.88193 1.83978 1.96025 1.88246 1.87057 1.91792 1.93540 1.89504 1.96915 1.90346 1.86671 1.92832 1.92565 1.86678 2.14237 1.97067 2.17014 2.12236 1.93630 2.22453 1.94708 1.91868 1.91962 1.89852 1.88683 1.89195 1.94069 1.93167 1.92043 1.89269 1.88599 1.89098 -1.56129 2.58783 0.56596 0.01845 -3.12634 0.00206 -3.13778 1.59166 -2.57556 -0.53808 -1.54571 0.57026 2.60774 1.55819 -2.57529 -0.56227 -1.58781 0.56190 2.57492 -3.10628 0.03205 0.03992 -3.10494 -3.14039 -1.01035 1.01034 1.01307 -3.14008 -1.11939 -1.01755 1.11249 3.13318 -3.13811 -1.03956 0.99606 -1.01007 1.08848 3.12409 1.01934 3.11789 -1.12968 -3.14057 1.01580 -1.01351 1.01720 -1.10961 -3.13892 -1.01098 -3.13779 1.11609 -1.12794 0.91938 3.08641 3.03701 -1.19885 0.96818 1.03825 3.08558 -1.03058 -3.13272 -1.01483 1.02731 -1.00110 1.11679 -3.12425 1.01837 3.13626 -1.10478 -3.12158 0.02188 1.01108 -2.12864 -0.96622 2.17725 -1.02203 1.08562 -3.11562 -3.11754 -1.00989 1.07206 1.07042 -3.10512 -1.02317 -1.01622 1.08861 -3.10517 3.13115 -1.04722 1.04220 1.07052 -3.10785 -1.01843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000026 0.003976 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611332e-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 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 10 14 14 15 40 15 12 13 14 7 8 18 19 9 20 21 10 22 23 11 24 25 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.8917 1.8674 1.7137 1.407 0.996 1.2503 1.4898 1.4892 1.3715 1.5449 1.5437 1.1104 1.1089 1.5444 1.1102 1.1106 1.5363 1.1111 1.1068 1.5402 1.1068 1.107 1.1049 1.1045 1.5158 1.1083 1.1078 1.5421 1.1034 1.1062 1.5438 1.1041 1.1056 1.1054 1.1029 1.1053 1.105 1.1031 1.1053 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 15 12 12 13 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 15 15 28 5 5 5 16 16 30 5 5 5 17 17 32 1 1 2 3 3 4 12 12 12 34 34 35 13 13 13 37 37 38 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 14 40 13 14 14 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 2 5 5 4 11 11 34 35 36 35 36 36 37 38 39 38 39 39 101.6752 108.9916 115.5689 120.3339 124.0965 112.5896 109.3704 109.4712 109.5394 109.1735 106.5124 112.9006 109.0784 109.2667 109.5508 109.5611 106.2649 114.5434 109.2406 110.5085 107.198 108.669 106.3144 112.0471 109.8918 109.9141 109.4064 109.408 105.99 113.3124 103.7634 105.4133 112.4562 111.2733 110.163 113.3518 111.033 111.1644 107.6624 107.8258 105.4126 112.3174 107.8597 107.1724 109.8798 110.8977 108.577 112.8259 109.0658 106.9611 110.4704 110.3404 106.9496 122.7364 112.9124 124.3509 121.6048 110.9428 127.4523 111.5697 109.9238 109.9864 108.7797 108.1031 108.4006 111.2065 110.669 110.0352 108.438 108.0528 108.3481 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 10 10 40 40 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 14 14 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 26 27 2 5 4 11 16 30 31 16 30 31 17 32 33 17 32 33 1 2 1 2 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 15 28 29 15 28 29 15 28 29 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -89.5792 148.1594 32.3326 1.0972 -179.1042 0.1174 -179.7678 91.1584 -147.6128 -30.8756 -88.5539 32.6749 149.412 89.2719 -147.5716 -32.2381 -91.028 32.1285 147.462 -177.9525 1.8424 2.3609 -177.8443 -179.9106 -57.872 57.9026 58.0668 -179.8947 -64.12 -58.2832 63.7554 179.53 -179.8761 -59.6339 56.9955 -57.9491 62.2931 178.9225 58.3276 178.5698 -64.8008 -179.9519 58.1938 -58.08 58.2755 -63.5788 -179.8526 -57.9305 -179.7848 63.9415 -64.6224 52.6633 176.8 174.0077 -68.7066 55.4302 59.4906 176.7762 -59.087 -179.4677 -58.13 58.8839 -57.336 64.0017 -178.9844 58.3711 179.7088 -63.2773 -178.8172 1.3059 57.9708 -121.9061 -55.3184 124.8047 -58.5868 62.1769 -178.5416 -178.6502 -57.8865 61.395 61.3045 -177.9318 -58.6503 -58.2048 62.3901 -177.8948 179.4231 -59.982 59.7331 61.3719 -178.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 254.26389999999986 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10.461966 6.389254 11.674162 2.203084 3.162252 3.747098 12.769849 1.105414 4.455048 8.814645 7.763309 9.131038 10.039055 8.161284 7.028427 10.073678 10.897040 6.985332 6.021155 11.458233 12.192749 3.109003 2.568004 3.662757 2.539988 0.000000 4.753283 3.111895 13.405741 12.589068 2.794549 7.667940 8.755577 6.538849 9.968294 5.592010 11.113877 2.180355 3.856490 3.139385 12.348603 1.102946 5.144269 8.244844 7.371555 8.425422 9.197183 7.125497 6.102932 9.757013 10.425629 6.297532 4.978239 10.883368 11.492660 2.503335 3.103674 4.272609 3.714639 1.795393 0.000000 5.975742 4.366500 14.160815 13.401555 3.466824 8.829449 9.791889 7.820697 10.924014 7.042898 11.980690 2.182886 4.281062 4.276043 13.160073 1.105259 5.288562 9.516249 8.403202 9.315915 10.328847 8.492524 7.231168 10.597250 11.491942 7.820930 6.539806 11.622717 12.449025 2.528063 2.527205 5.011608 3.835026 1.789641 1.791002 0.000000 4.353906 5.121433 10.632848 9.559652 2.794943 6.446046 7.214378 6.329284 7.757481 6.028168 8.785220 3.138606 2.199671 3.800385 9.578830 4.437874 1.105006 7.183037 5.537406 6.749477 8.153879 7.390164 5.822622 7.032757 8.381359 6.725430 6.355297 8.436314 9.590068 3.643379 2.508238 3.112837 2.555671 4.491877 5.184439 4.995388 0.000000 3.063526 4.747236 9.286525 8.049354 2.817886 4.844191 5.714037 4.950167 6.185120 4.706549 7.347003 3.855276 2.191422 3.254202 8.130628 5.152796 1.103087 5.496544 3.865244 5.428295 6.689388 6.054506 4.648683 5.464391 6.710158 5.289297 5.273543 7.156272 8.147785 4.257590 3.701099 2.538938 3.106334 5.210713 5.601979 5.955675 1.791332 0.000000 4.241967 5.971758 10.728992 9.307966 3.473013 6.447660 7.398771 6.571715 7.732411 6.079266 8.917514 4.270372 2.185019 4.358078 9.548840 5.290166 1.105323 6.951245 5.431883 7.179505 8.389350 7.671268 6.353637 6.919175 8.158499 6.509596 6.582287 8.765283 9.772566 4.996876 3.814293 2.528894 2.518657 5.014771 5.952520 6.026028 1.788792 1.790575 0.000000 10.126131 11.503923 0.995973 2.389524 11.818741 7.086052 5.812437 8.375368 4.516152 9.672398 3.274697 12.809048 11.849583 11.146387 1.970698 14.194631 10.935308 7.204660 7.208766 5.979992 5.977309 8.496584 8.496936 4.689315 4.688562 9.791557 10.554584 3.540923 3.530651 12.499572 12.929450 11.745075 12.899302 14.609244 14.203444 14.932816 11.209020 9.861032 11.211310 0.000000 0.6840013 0.1038711 0.0981972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 9818 LenP2D= 29383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1470.90856440255 -1471.05997323481 -0.151408832266 -1471.20234608164 -0.142372846825 -1470.08439322291 1.117952858732 -1471.21690140391 -1.132508181001 -1471.34105832899 -0.124156925079 -1471.34184696610 -0.000788637114 -1471.34258037678 -0.000733410683 -1471.34274226905 -0.000161892272 -1471.34275425902 -0.000011989965 -1471.34294369497 -0.000189435953 -1471.34294294622 0.000000748756 -1471.34294385929 -0.000000913078 -1471.34294399222 -0.000000132927 -1471.34294408753 -0.000000095305 -1471.34294409136 -0.000000003837 -1471.34294409178 -0.000000000420 -1471.34294409184 -0.000000000055 -1471.34294409180 0.000000000043 -1471.34294409 19 1.466782960504e+03 -6.351791577337e+03 1.970763667252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20588973e+00 -8.74483442e-01 1.16164875e+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 34 35 36 37 38 39 40 16 16 8 8 7 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 1 1 1 1 1 1 1 1 1 0.028523892 -0.004994448 -0.036787395 -0.016157044 0.000525604 0.003337098 0.024416241 0.019633453 0.001210003 -0.011956609 -0.043339795 -0.004387141 0.001137491 0.027529331 -0.010320172 0.006854051 0.004940020 -0.000354894 0.008168606 -0.001934348 -0.000031251 -0.001020602 -0.006167068 -0.005881840 -0.004681304 -0.007249647 -0.001250087 0.006651097 0.016207327 0.026523082 -0.005314352 0.000866323 0.001795947 -0.010160882 0.001531134 -0.004341160 0.008149551 -0.000414869 0.002566836 -0.022511050 -0.032520991 0.016751856 -0.017257721 0.027147060 0.004562446 -0.001661219 0.001748780 0.010774885 0.002569025 -0.006549723 -0.008054093 -0.002175397 -0.005905454 0.006102831 -0.004310255 -0.003422209 -0.006167913 0.000608536 0.006660931 -0.005539754 0.001632740 0.005512258 0.006882918 0.000059603 0.003793778 0.006315044 0.002008709 0.004390186 -0.005375224 -0.001841016 -0.004378751 -0.004693364 -0.000550397 -0.005275635 0.004114120 -0.002603150 -0.005525021 0.004000816 -0.005369603 0.004217895 0.000382504 0.004199829 0.007157372 -0.003252004 0.005496586 0.006688185 0.002848541 -0.002694311 0.006967961 -0.005222666 0.003942477 -0.006237056 -0.002167408 0.004071560 0.006915389 -0.000930789 -0.003994020 -0.003109677 0.006002101 0.005284727 -0.003465727 0.004311380 -0.001552513 0.006033296 -0.000757535 -0.005663035 -0.003075860 0.002663728 -0.005290039 -0.004623792 -0.000970319 0.001415004 0.004748007 -0.003823674 0.005701544 -0.004686610 0.000173869 0.005873247 -0.010337609 -0.001011322 0.043339795 0.010199752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1471.37456395646 -1471.37465932613 -0.000095369672 -1471.37465880143 0.000000524699 -1471.37459553828 0.000063263146 -1471.37459346660 0.000002071684 -1471.37459606273 -0.000002596132 -1471.37459602906 0.000000033669 -1471.37459607436 -0.000000045297 -1471.37459607456 -0.000000000202 -1471.37459607470 -0.000000000137 -1471.37459607471 -0.000000000007 -1471.37459607470 0.000000000002 -1471.37459607 12 1.465793431746e+03 -6.300165411840e+03 1.945754847590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22732 0.97812 1.00761 1.07858 0.84333 1.79656 1.79610 1.80221 0.21134 0.21144 0.21044 0.67243 0.66698 0.74526 0.59486 0.54407 0.71621 0.74103 1.22738 0.97738 1.00941 1.06006 0.88592 1.80456 1.79012 1.80141 0.21081 0.21313 0.21166 0.76523 0.58237 0.71959 0.85303 0.34267 0.82159 1.13238 0.85936 0.95497 0.89074 1.03834 1.20639 1.19630 0.25831 0.43959 0.44159 1.13255 0.85916 0.97809 0.85280 1.25219 1.04290 1.07888 0.42754 0.24844 0.35921 1.15924 0.83108 0.82737 0.66532 1.03505 0.95262 1.07264 0.19083 -0.00571 0.25644 1.17430 0.81423 0.72386 0.61540 0.86488 0.89612 0.89433 0.05444 0.15554 0.14997 1.17430 0.81423 0.72309 0.62266 0.86806 0.88769 0.89797 0.06751 0.14794 0.15449 1.17430 0.81423 0.72512 0.59984 0.86240 0.88659 0.90705 0.04525 0.15411 0.18263 1.17428 0.81426 0.72331 0.61935 0.86271 0.90121 0.89735 0.07956 0.14452 0.15873 1.17440 0.81410 0.72159 0.79667 0.91955 0.79780 0.90527 0.19155 0.14694 0.20804 1.17424 0.81419 0.72708 0.63518 0.86199 0.90332 0.92344 0.09433 0.16971 0.18365 1.17435 0.81425 0.73736 0.62610 0.80507 0.97102 0.84984 0.05002 0.20100 0.13230 1.17433 0.81427 0.73491 0.63719 0.93725 0.75947 0.93504 0.15595 0.05994 0.16615 1.17465 0.81419 0.77355 0.62515 0.80024 0.90362 0.78451 0.22600 0.09456 0.25937 1.17473 0.81392 0.81114 0.24879 0.84732 0.82640 0.73328 0.12335 0.11589 0.13330 1.17425 0.81440 0.72699 0.67312 0.86513 0.93174 0.91171 0.12578 0.22141 0.19697 1.17425 0.81440 0.72659 0.67568 0.90291 0.91172 0.89411 0.18097 0.19427 0.16693 0.51338 0.29936 0.51164 0.28137 0.51327 0.29326 0.51340 0.29965 0.51123 0.28393 0.50932 0.24445 0.51203 0.26953 0.51227 0.27188 0.50973 0.23950 0.49993 0.20455 0.50571 0.24159 0.50594 0.24180 0.50741 0.23506 0.51649 0.27236 0.51160 0.23875 0.51535 0.25842 0.51048 0.28368 0.50661 0.23887 0.50857 0.27277 0.51006 0.27582 0.50798 0.24613 0.50831 0.27163 0.47361 0.15154 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 35 36 37 38 39 40 S S O O N 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 H H H H H H H H H 0.156056 -0.017346 -0.417972 -0.231751 0.015115 -0.343066 -0.357942 -0.351529 -0.375269 -0.675900 -0.487118 -0.361301 -0.374492 -0.455848 0.171891 -0.641489 -0.641830 0.187257 0.206990 0.193470 0.186956 0.204837 0.246230 0.218434 0.215854 0.250762 0.295519 0.252704 0.252262 0.257530 0.211157 0.249653 0.226234 0.205838 0.254524 0.218658 0.214123 0.245883 0.220065 0.374849 0.00000 -3.85359879e-01 -7.47535581e-01 -3.72581591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9795 -1.9000 -0.9470 2.3380 -112.5953 -119.0606 -117.5524 22.0605 -0.2113 4.5570 3.8075 -2.6579 -1.1496 22.0605 -0.2113 4.5570 77.4858 -39.6837 -101.4534 -0.0585 -34.0570 -104.1007 35.1372 -5.9361 -28.1433 16.3361 -10179.6629 -1490.5492 -982.9948 -230.3842 149.8647 -503.2586 -93.3807 521.2259 -63.7838 -2288.4208 -2022.0753 -426.7182 84.1381 188.1613 -234.1173 0 -1471.3745961 2.367E-9 4.52E-5 2.8307864,-1.9760601,-0.8547263,16.4014317,-0.1570896,3.3879972 C01 [X(C12H23N1O2S2)] -0.3853599 -0.7475356 -0.3725816 @ -0.000120030 -0.000017550 -0.000071185 -0.000047502 0.000018002 -0.000050476 0.000055338 0.000014805 -0.000040333 -0.000011619 0.000111105 -0.000045866 -0.000018780 0.000031378 0.000025426 0.000048016 -0.000005039 0.000003529 -0.000015904 -0.000012155 0.000014689 -0.000108289 0.000035849 0.000027826 0.000010282 0.000024296 -0.000010493 0.000253395 -0.000004971 0.000196407 0.000046230 -0.000027927 -0.000015681 -0.000039887 0.000018948 -0.000008070 0.000014759 -0.000066295 0.000056059 0.000078447 -0.000044576 0.000041967 -0.000058433 -0.000120468 0.000081799 0.000007012 0.000004343 -0.000000357 0.000037519 -0.000022086 -0.000037655 -0.000014197 0.000002321 -0.000020859 0.000004789 0.000007530 -0.000011845 0.000004627 -0.000000653 0.000003798 0.000001303 -0.000014157 -0.000002379 0.000001713 -0.000019600 -0.000004838 0.000005119 -0.000009396 0.000009210 -0.000004809 0.000002953 0.000001860 -0.000005687 0.000002663 -0.000008516 0.000003255 0.000032328 -0.000081105 -0.000090082 0.000023971 -0.000051042 0.000000491 0.000000557 0.000015386 -0.000007303 0.000000955 0.000011743 0.000015576 -0.000017196 -0.000006070 -0.000017921 0.000004911 0.000003061 -0.000017607 0.000020427 -0.000018676 0.000020462 0.000011998 -0.000019217 0.000020270 0.000014412 -0.000007082 -0.000015294 -0.000020889 -0.000006183 0.000003662 -0.000003875 0.000000507 -0.000010884 0.000008689 0.000018773 -0.000011594 -0.000018360 -0.000003473 0.000003200 0.000016971 0.000004376 -0.000019643 0.000015782 0.000004984 254.26389999999986 AuxInfo=1/0/N:16,17,12,13,7,6,9,8,11,10,15,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:11.3,12.3,15.1,16.1/rA:40SS1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s5;s5;s1s2s5;s3s4s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052540 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.26389999999986 0 1 AuxInfo=1/0/N:16,17,12,13,7,6,9,8,11,10,15,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:11.3,12.3,15.1,16.1/rA:40SS1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s5;s5;s1s2s5;s3s4s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2072.inp" -scrdir="/scratch/" chk=000052540-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052540 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 32 32 16 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000295 0.000065 0.079179 0.026961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.642691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.2425348590 232 524 232 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 40 40 40 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 0 0 0 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,12,13,7,6,9,8,11,10,15,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:11.3,12.3,15.1,16.1/rA:40SS1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s5;s5;s1s2s5;s3s4s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144119 0.000000 9.418729 10.643518 0.000000 8.223840 10.061797 2.320939 0.000000 2.713438 2.733202 11.097493 10.104564 0.000000 3.385416 5.008223 6.318949 5.372956 5.634344 0.000000 4.777454 5.911983 4.966603 4.447410 6.716624 1.544926 0.000000 2.870356 3.708684 7.535866 6.835365 4.922171 1.543656 2.569403 0.000000 5.718996 7.274214 3.788701 2.917352 7.699714 2.574666 1.544402 3.951192 0.000000 1.891699 3.203629 8.884965 7.928733 4.178514 2.590992 3.959338 1.536294 5.165363 0.000000 7.109138 8.313839 2.408726 2.483149 8.891867 3.942733 2.557936 5.127288 1.540172 6.487276 0.000000 4.142564 3.093900 12.062863 11.243728 1.489786 6.857362 7.792941 6.026318 8.836461 5.394932 9.907284 0.000000 2.974119 4.132729 11.222433 9.977793 1.489167 5.965107 7.113946 5.587460 7.851060 4.790136 9.117790 2.520338 0.000000 1.867450 1.713722 10.373472 9.464827 1.371521 4.603466 5.729513 3.684792 6.862295 2.914730 8.070270 2.482820 2.527570 0.000000 8.182192 9.660622 1.406991 1.250322 9.981525 5.127831 3.920738 6.458816 2.553547 7.717863 1.515818 11.035951 10.033780 9.261369 0.000000 4.936633 3.650009 13.433427 12.571313 2.518443 7.915889 8.967598 6.936368 10.081151 6.065653 11.211637 1.542148 3.362358 3.318662 12.376996 0.000000 3.557128 4.942563 10.371485 9.122258 2.526791 5.836478 6.769481 5.786988 7.283802 5.343822 8.446143 3.352718 1.543810 3.396260 9.224282 4.535207 0.000000 3.764963 5.712348 6.507242 5.349366 6.283992 1.110413 2.181237 2.182308 2.804641 2.831024 4.235551 7.596230 6.493253 5.241332 5.257196 8.546205 6.454520 0.000000 2.930624 4.980693 6.514668 5.338147 5.060527 1.108886 2.181402 2.176436 2.807317 2.827544 4.238286 6.336583 5.184423 4.235489 5.256367 7.478643 4.892566 1.778365 0.000000 4.864199 5.562623 5.090604 4.866083 6.395757 2.177264 1.110164 2.792021 2.182925 4.234515 2.789618 7.319750 6.896690 5.485313 4.204291 8.576215 6.463812 3.094660 2.531867 0.000000 5.408666 6.223372 5.082787 4.882579 7.400779 2.180025 1.110591 2.795394 2.183375 4.236784 2.787211 8.432009 7.927960 6.293273 4.208229 9.519704 7.714453 2.536669 3.096316 1.776659 0.000000 3.826607 4.199821 7.620545 7.127029 5.827093 2.178989 2.808667 1.111150 4.245564 2.145768 5.253568 6.842372 6.594466 4.517798 6.642187 7.643769 6.872577 2.525607 3.092827 3.135726 2.575609 0.000000 3.038631 3.132882 7.621486 7.124085 4.498682 2.192002 2.805929 1.106752 4.250606 2.161858 5.251062 5.421090 5.335175 3.315132 6.640886 6.439144 5.456097 3.105099 2.552798 2.571024 3.117107 1.774953 0.000000 5.475313 7.269434 4.090691 2.832764 7.304554 2.812221 2.184801 4.249642 1.106796 5.300071 2.174840 8.453112 7.289012 6.635366 2.784271 9.756336 6.563988 3.135779 2.589660 2.542477 3.100588 4.788655 4.459345 0.000000 5.958641 7.783157 4.084261 2.860782 8.192401 2.811752 2.185220 4.250430 1.106971 5.299314 2.174990 9.426318 8.263816 7.312081 2.792336 10.589314 7.789982 2.585498 3.137814 3.100476 2.545705 4.443275 4.792880 1.767877 0.000000 2.407034 4.193583 9.056397 7.928245 4.937677 2.834215 4.284786 2.208555 5.308465 1.104882 6.705851 6.236699 5.332554 3.774143 7.832780 6.796021 5.918480 2.625592 3.126352 4.801402 4.492777 2.571371 3.102914 5.480682 5.210419 0.000000 2.430846 2.584568 9.725784 8.917181 4.124063 3.544601 4.759849 2.193476 6.087807 1.104480 7.317276 5.143668 4.991575 2.785199 8.623026 5.612649 5.764441 3.827652 3.849552 4.910859 4.892502 2.465561 2.509959 6.282833 6.266604 1.811604 0.000000 7.195874 8.095011 2.629811 3.167482 8.681097 4.254640 2.809631 5.265972 2.196720 6.683698 1.108251 9.567925 8.978909 7.927032 2.131975 10.929423 8.232445 4.791383 4.455767 2.583248 3.126444 5.454987 5.153905 2.555239 3.104291 7.070735 7.440620 0.000000 7.574504 8.566852 2.611772 3.183108 9.444345 4.260144 2.817388 5.274746 2.198067 6.690178 1.107836 10.442045 9.789005 8.506887 2.133808 11.684052 9.240184 4.456027 4.798238 3.141051 2.589103 5.164694 5.453206 3.104851 2.552281 6.869985 7.435091 1.762985 0.000000 4.401228 2.644168 11.708466 11.093240 2.108344 6.696925 7.475354 5.766130 8.608768 5.350109 9.564780 1.103363 3.375700 2.601146 10.766300 2.180103 3.977335 7.529961 6.290495 6.896639 8.040596 6.495994 5.010987 8.310841 9.276464 6.308453 5.019187 9.146883 10.037508 0.000000 4.761176 4.094393 12.230761 11.379558 2.101460 7.382008 8.245589 6.727492 9.157939 6.189876 10.185959 1.106154 2.555699 3.311710 11.221752 2.195166 3.006803 8.151109 6.736103 7.718405 8.978385 7.618050 6.092562 8.659660 9.792245 7.013364 6.070071 9.792576 10.810275 1.794055 0.000000 2.502968 4.368292 11.139017 9.745648 2.123892 5.640559 6.935661 5.330495 7.627997 4.351278 8.997783 3.387727 1.104132 2.688696 9.881053 3.992924 2.189683 5.995629 4.882775 6.892488 7.721910 6.316764 5.300582 7.099020 7.899296 4.690533 4.643150 8.993965 9.640335 4.206588 3.603235 0.000000 3.970703 4.779393 12.286433 11.023942 2.097781 7.061086 8.216496 6.629891 8.949416 5.749413 10.207736 2.558456 1.105638 3.330585 11.103747 3.024362 2.189156 7.565171 6.286260 7.978923 9.021155 7.605794 6.358629 8.365050 9.356571 6.255507 5.839033 10.047117 10.888555 3.601742 2.381758 1.775760 0.000000 5.078663 4.412068 13.890170 12.861605 2.793000 8.278681 9.435770 7.402595 10.461967 6.389255 11.674163 2.203084 3.162253 3.747099 12.769850 1.105415 4.455049 8.814646 7.763310 9.131039 10.039056 8.161284 7.028427 10.073678 10.897040 6.985333 6.021155 11.458233 12.192749 3.109003 2.568004 3.662757 2.539988 0.000000 4.753284 3.111895 13.405742 12.589069 2.794549 7.667941 8.755578 6.538849 9.968295 5.592010 11.113878 2.180356 3.856491 3.139385 12.348604 1.102947 5.144270 8.244845 7.371556 8.425423 9.197183 7.125498 6.102932 9.757013 10.425630 6.297533 4.978239 10.883368 11.492660 2.503335 3.103674 4.272609 3.714639 1.795393 0.000000 5.975743 4.366501 14.160815 13.401556 3.466824 8.829450 9.791889 7.820697 10.924015 7.042898 11.980691 2.182886 4.281062 4.276043 13.160074 1.105260 5.288562 9.516250 8.403203 9.315915 10.328847 8.492524 7.231168 10.597250 11.491943 7.820931 6.539806 11.622717 12.449025 2.528063 2.527206 5.011608 3.835026 1.789641 1.791003 0.000000 4.353906 5.121434 10.632848 9.559653 2.794943 6.446047 7.214379 6.329285 7.757482 6.028169 8.785220 3.138607 2.199671 3.800386 9.578830 4.437874 1.105006 7.183038 5.537406 6.749477 8.153880 7.390165 5.822622 7.032757 8.381359 6.725431 6.355297 8.436314 9.590069 3.643379 2.508238 3.112837 2.555671 4.491878 5.184440 4.995389 0.000000 3.063525 4.747235 9.286525 8.049355 2.817885 4.844191 5.714037 4.950167 6.185121 4.706549 7.347003 3.855275 2.191421 3.254202 8.130628 5.152795 1.103087 5.496544 3.865244 5.428295 6.689388 6.054506 4.648682 5.464391 6.710159 5.289297 5.273542 7.156272 8.147785 4.257589 3.701098 2.538938 3.106334 5.210713 5.601979 5.955675 1.791332 0.000000 4.241967 5.971758 10.728992 9.307966 3.473013 6.447660 7.398771 6.571715 7.732411 6.079266 8.917514 4.270372 2.185019 4.358078 9.548840 5.290166 1.105322 6.951245 5.431882 7.179505 8.389349 7.671268 6.353637 6.919175 8.158499 6.509595 6.582286 8.765282 9.772566 4.996876 3.814293 2.528893 2.518656 5.014771 5.952520 6.026028 1.788792 1.790575 0.000000 10.126130 11.503923 0.995973 2.389524 11.818740 7.086051 5.812437 8.375367 4.516151 9.672398 3.274697 12.809048 11.849582 11.146387 1.970697 14.194630 10.935308 7.204659 7.208766 5.979992 5.977308 8.496583 8.496936 4.689315 4.688561 9.791557 10.554583 3.540923 3.530650 12.499571 12.929449 11.745075 12.899301 14.609244 14.203444 14.932816 11.209020 9.861032 11.211309 0.000000 C12H23NO2S2 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 0 0 0 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,12,13,7,6,9,8,11,10,15,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:11.3,12.3,15.1,16.1/rA:40SS1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s5;s5;s1s2s5;s3s4s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6840013 0.1038711 0.0981972 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= 12246 NPrTT= 59077 LenC2= 9818 LenP2D= 29383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1470.94435392799 -1470.94015164639 0.004202281602 -1471.23439760338 -0.294245956992 -1470.68655265733 0.547844946052 -1471.31864120756 -0.632088550230 -1471.36997683715 -0.051335629586 -1471.37430407071 -0.004327233559 -1471.37444588254 -0.000141811828 -1471.37445430944 -0.000008426906 -1471.37466330233 -0.000208992888 -1471.37466165738 0.000001644953 -1471.37466390457 -0.000002247197 -1471.37466392409 -0.000000019518 -1471.37466393904 -0.000000014946 -1471.37466394181 -0.000000002776 -1471.37466394198 -0.000000000164 -1471.37466394200 -0.000000000023 -1471.37466394 17 1.465793211122e+03 -6.300165006183e+03 1.945754596260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606263. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.04D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.42D+02 3.28D+00. 120 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.88D-01 7.18D-02. 120 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.26D-04 1.23D-03. 59 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.45D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.12D-12 9.06D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.97D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.269 12.618 179.995 -17.445 14.106 151.477 287.363 28.502 353.433 -40.669 72.346 305.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.700S 2017-05-18T12:46:53.000+02:00 -88.09124 -88.03153 -18.80893 -18.76726 -14.05115 -10.03774 -9.99276 -9.94827 -9.93947 -9.92216 -9.91673 -9.89917 -9.89591 -9.89295 -9.89229 -9.89155 -9.88825 -7.69236 -7.63357 -5.71533 -5.71012 -5.70260 -5.65724 -5.64934 -5.64496 -1.01493 -0.93506 -0.89157 -0.74676 -0.73365 -0.71432 -0.70742 -0.68076 -0.65249 -0.63574 -0.60088 -0.58228 -0.57774 -0.54648 -0.51678 -0.51585 -0.48257 -0.45208 -0.44272 -0.43823 -0.42720 -0.41413 -0.41132 -0.40647 -0.39776 -0.38497 -0.38110 -0.37223 -0.36293 -0.35631 -0.34935 -0.34575 -0.34327 -0.33874 -0.33311 -0.32033 -0.31546 -0.31517 -0.31210 -0.30018 -0.29490 -0.28858 -0.28366 -0.27922 -0.27471 -0.26452 -0.23288 -0.20714 -0.18951 -0.17695 -0.05044 -0.04966 0.00105 0.01173 0.03887 0.07487 0.08004 0.08358 0.08578 0.08877 0.09540 0.10491 0.10975 0.11535 0.12942 0.13738 0.14011 0.14253 0.14555 0.15004 0.15224 0.15508 0.15887 0.16449 0.16747 0.17353 0.17534 0.17845 0.18009 0.19047 0.19309 0.19850 0.20129 0.20760 0.21409 0.21931 0.22611 0.23840 0.23951 0.24314 0.24832 0.25173 0.25817 0.26631 0.27008 0.27725 0.28735 0.29266 0.30357 0.31517 0.31602 0.32359 0.33366 0.34220 0.34715 0.35209 0.36556 0.36682 0.37895 0.38527 0.38900 0.40125 0.40419 0.41806 0.43113 0.44007 0.44231 0.45411 0.47232 0.47637 0.48634 0.49973 0.50162 0.50522 0.51739 0.54124 0.56081 0.59017 0.60483 0.61303 0.62136 0.64634 0.65017 0.66825 0.69511 0.70453 0.72746 0.74267 0.75852 0.78467 0.79655 0.80499 0.82624 0.84393 0.86059 0.87108 0.88554 0.89691 0.90932 0.93646 0.94590 0.95434 0.96273 0.98889 1.00647 1.01690 1.02546 1.03523 1.04105 1.06634 1.07550 1.08734 1.09524 1.09902 1.10608 1.11361 1.13506 1.14678 1.15392 1.15669 1.16504 1.17866 1.19417 1.23484 1.25310 1.29497 1.37407 1.39511 1.42902 1.49679 1.56436 1.67829 5.15000 5.16403 5.17996 5.20311 5.25266 5.31621 7.39124 7.48836 22.38634 22.39845 22.49341 22.50560 22.52454 22.56659 22.60810 22.61384 22.63578 22.65345 22.67450 22.68489 31.47911 41.45268 41.52210 191.62728 191.74025 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 35 36 37 38 39 40 S S O O N 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 H H H H H H H H H 0.156143 -0.017203 -0.417972 -0.231735 0.015245 -0.343247 -0.357979 -0.351429 -0.375368 -0.675854 -0.487099 -0.361458 -0.374394 -0.456174 0.171843 -0.641455 -0.641912 0.187291 0.207042 0.193491 0.186990 0.204852 0.246229 0.218474 0.215884 0.250738 0.295489 0.252721 0.252277 0.257562 0.211195 0.249627 0.226214 0.205828 0.254513 0.218654 0.214140 0.245901 0.220085 0.374853 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 S S O O N C C C C C C C C C C C C 0.156143 -0.017203 -0.043119 -0.231735 0.015245 0.051086 0.022501 0.099651 0.058990 -0.129627 0.017899 0.107298 0.101447 -0.456174 0.171843 0.037540 0.038214 0.00000 4.30984747e-01 8.05332312e-01 -1.07625148e-01 2.16269387e+02 1.26177465e+01 1.79994879e+02 -1.74445665e+01 1.41062049e+01 1.51477122e+02 -6.7279 -0.0026 -0.0017 -0.0011 3.7555 8.0883 11.5795 17.5885 19.4019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8765 17.0467 18.5263 37.1420 57.5842 63.0351 66.0777 77.8981 84.3741 89.3090 122.3189 135.9581 140.7635 157.5953 188.9235 206.0850 210.5016 252.8316 286.7585 291.5029 323.2021 337.1704 360.1105 368.7143 414.9493 464.5948 469.3880 483.2713 501.1520 537.3761 576.3813 588.4453 617.4393 637.9418 726.8557 751.2200 761.7923 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