Gaussian 09 GINC-KIMIK2125 CBGUSER 000025383 EM64L-G09RevD.01 29-Apr-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 278.1528999999998 0 1 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5932.inp" -scrdir="/scratch/" chk=000025383.chk nprocshared=8 mem=31GB #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 000025383 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R40 R41 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 11 12 8 30 9 31 10 32 13 33 20 12 14 29 9 10 22 11 23 12 24 13 25 26 27 28 15 16 17 34 18 35 19 36 19 37 20 21 38 39 40 1.4311 1.4305 1.425 0.9724 1.4251 0.9717 1.4313 0.9716 1.416 0.9725 1.2473 1.4452 1.4158 1.0146 1.5323 1.5295 1.0971 1.5354 1.0972 1.5306 1.0962 1.5255 1.0988 1.0983 1.0946 1.0935 1.3922 1.3921 1.3949 1.0845 1.3948 1.0869 1.3949 1.0856 1.3948 1.0869 1.4541 1.5249 1.093 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 9 10 13 12 12 14 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 1 1 1 9 9 13 1 1 1 7 7 10 5 5 5 11 11 27 7 7 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 6 6 19 20 20 20 38 38 39 1 2 3 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 30 31 32 33 14 29 29 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 7 10 26 10 26 26 11 27 28 27 28 28 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 20 20 19 21 21 38 39 40 39 40 40 112.6893 107.5583 107.8661 107.7674 107.726 124.566 119.0497 116.0723 110.4162 108.959 106.9141 110.9292 109.331 110.2093 109.5927 108.8022 107.7012 110.3844 109.1442 111.1647 108.5763 109.3008 107.0707 109.6667 110.3866 111.752 110.984 107.4719 108.1903 111.5857 110.4497 108.0199 109.9743 109.9137 109.0918 110.1014 108.7248 109.0055 108.5787 107.2796 108.4283 110.9777 112.5775 108.8295 119.8038 119.8051 120.3911 119.8011 122.9972 117.1846 119.8043 120.8552 119.3405 120.0033 117.6292 122.3667 120.0073 118.6281 121.3646 119.9929 120.0132 119.9939 121.4612 118.2592 120.2796 110.2473 110.2382 109.0818 111.2477 107.9725 107.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 14 14 14 29 29 29 12 12 29 29 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 3 3 3 8 8 8 23 23 23 4 4 4 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 7 7 16 16 7 7 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 18 18 6 6 6 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 11 11 11 12 12 12 8 8 8 9 9 9 10 10 10 13 13 13 12 12 12 12 12 12 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 9 13 25 7 10 26 9 10 22 8 11 23 8 12 24 11 27 28 1 10 26 1 10 26 15 16 15 16 3 11 23 3 11 23 3 11 23 4 12 24 4 12 24 4 12 24 1 13 25 1 13 25 1 13 25 1 7 26 1 7 26 1 7 26 5 27 28 5 27 28 5 27 28 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 20 18 20 17 20 17 20 6 21 6 21 38 39 40 38 39 40 60.7543 -176.9828 -60.5724 175.7787 -62.8483 56.6185 179.5408 -58.3937 60.7004 165.4873 -73.732 46.8668 179.9026 -60.5011 60.7171 61.3321 -178.6614 -61.2788 -58.3655 -179.6261 61.019 128.3128 7.0522 -112.3027 -0.0292 179.9293 173.472 -6.5695 -68.3769 171.8063 49.3461 170.7251 50.9083 -71.5519 48.9819 -70.8349 166.7049 -55.4216 -174.789 61.6611 66.3331 -53.0343 -176.5843 -172.4392 68.1934 -55.3565 -173.9905 66.1708 -54.0002 -53.698 -173.5367 66.2923 67.5691 -52.2696 -172.4406 -60.9852 60.3115 179.4953 57.9363 179.2331 -61.5832 -179.3192 -58.0225 61.1613 57.6411 -60.0358 177.7031 179.5299 61.8531 -60.408 -58.8813 -176.5581 61.1808 179.9574 -1.589 -0.0009 178.4527 -179.9508 0.0079 0.0074 179.9662 -0.0123 179.6752 -178.5542 1.1332 -0.0009 179.9969 -179.9603 0.0375 0.0188 179.9575 -179.6533 0.2854 -0.0122 -179.951 179.9901 0.0513 179.9801 0.0104 -0.0812 179.9491 -118.4491 118.343 -0.0503 61.5216 -61.6863 179.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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= 13530 NPrTT= 69133 LenC2= 11495 LenP2D= 36436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00378 0.00437 0.00504 0.00799 0.00933 0.01008 0.01127 0.01234 0.01370 0.01450 0.01512 0.01640 0.01909 0.02001 0.02135 0.02155 0.02158 0.02161 0.02176 0.02195 0.02244 0.03040 0.03252 0.03786 0.04460 0.04558 0.04937 0.05026 0.05228 0.05305 0.05637 0.05761 0.06070 0.06497 0.06960 0.06980 0.07305 0.07346 0.07519 0.07901 0.08745 0.11375 0.11659 0.12076 0.14278 0.14502 0.15170 0.15655 0.15783 0.15996 0.15999 0.16012 0.16035 0.16044 0.16201 0.16605 0.16946 0.17282 0.17989 0.19399 0.20221 0.20874 0.21204 0.21992 0.22123 0.22976 0.23848 0.24698 0.24940 0.25040 0.25537 0.26447 0.28296 0.28751 0.29788 0.30254 0.31284 0.33509 0.33777 0.33823 0.34034 0.34220 0.34301 0.34366 0.34448 0.34500 0.34587 0.35123 0.35174 0.35296 0.35383 0.35782 0.38144 0.38921 0.39421 0.40584 0.41597 0.42215 0.42526 0.42831 0.43120 0.44285 0.45269 0.45628 0.45822 0.46479 0.46946 0.49115 0.52295 0.52746 0.52850 0.53200 0.84379 RFO step: Lambda=-5.09426077D-07. 1 2 3 0.00132635 0.00000153 0.00000000 0.00000188 0.00000129 0.00000129 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 R40 R41 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.80495 2.86889 2.77360 1.88255 2.77294 1.87569 2.79905 1.88498 2.76187 1.88616 2.39909 2.68771 2.65250 1.93282 2.91632 2.91749 2.08920 2.91557 2.10516 2.91857 2.08397 2.90746 2.10264 2.09876 2.08245 2.10135 2.69016 2.69580 2.65699 2.06691 2.64577 2.07311 2.68550 2.06978 2.69215 2.06959 2.82544 2.88705 2.09031 2.08996 2.07953 1.92645 1.86259 1.88806 1.86452 1.87579 2.17679 2.02847 2.06968 1.91693 1.93523 1.83664 1.94703 1.90086 1.92375 1.92793 1.89320 1.90972 1.93681 1.90372 1.89197 1.91693 1.90890 1.82751 1.94182 1.92102 1.94428 1.87143 1.89508 1.92405 1.96870 1.90957 1.89498 1.91961 1.86446 1.86829 1.93292 1.94095 1.93493 1.92899 1.85748 1.95131 1.91328 1.91597 1.89548 2.12914 2.07745 2.07652 2.09490 2.09699 2.09033 2.10098 2.08582 2.09629 2.11819 2.06947 2.09537 2.11425 2.11223 2.05667 2.06128 2.14824 2.07366 2.10935 2.09875 2.07509 1.93872 1.94081 1.90072 1.87621 1.90296 1.90380 1.17767 -2.97352 -0.89966 3.01862 -1.16577 0.90782 -1.48610 0.67380 2.75360 0.85471 2.98104 -1.24129 -1.36977 0.76597 2.85133 0.85013 2.92638 -1.28976 -1.36342 2.86290 0.70313 1.63806 -0.41880 -2.57857 0.11103 -3.01708 -2.88740 0.26767 -1.12804 3.05474 0.97156 3.00215 0.90175 -1.18143 0.87486 -1.22554 2.97446 -0.92440 -3.04048 1.07884 1.21816 -0.89792 -3.06179 -2.95101 1.21610 -0.94777 3.13897 1.05359 -1.05758 -1.02333 -3.10871 1.06330 1.06688 -1.01850 -3.12967 -1.12309 0.96715 3.13038 0.99768 3.08792 -1.03204 -3.13490 -1.04466 1.11857 2.94028 0.89821 -1.18251 -1.27126 2.96986 0.88914 0.84820 -1.19386 3.00860 -3.10415 0.08467 0.02396 -3.07040 3.11312 -0.01395 -0.01540 3.14072 -0.01427 -3.13699 3.08027 -0.04245 -0.00316 -3.13553 3.12381 -0.00856 -0.00425 -3.13958 3.11820 -0.01713 0.01301 -3.13458 -3.13752 -0.00193 -3.14128 -0.00068 0.00663 -3.13596 -2.08881 2.10555 0.00720 1.05376 -1.03506 -3.13341 0.00006 0.00017 0.00014 -0.00006 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 0.00006 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00025 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00004 0.00004 0.00003 0.00000 -0.00004 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 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-0.00059 -0.00029 -0.00049 -0.00048 -0.00076 -0.00096 -0.00095 -0.00056 -0.00049 -0.00033 -0.00014 -0.00007 0.00010 -0.00029 -0.00022 -0.00005 -0.00023 0.00005 -0.00019 -0.00038 -0.00010 -0.00034 -0.00010 0.00018 -0.00006 -0.00014 -0.00004 0.00002 0.00011 0.00016 0.00006 0.00001 -0.00009 -0.00002 0.00006 -0.00011 -0.00003 -0.00004 -0.00003 0.00006 0.00007 -0.00001 0.00003 -0.00009 -0.00005 0.00004 0.00000 0.00002 -0.00001 -0.00015 0.00025 -0.00011 0.00029 0.00032 0.00035 0.00032 -0.00007 -0.00004 -0.00008 0.00010 0.00040 0.00011 -0.00008 -0.00027 0.00000 -0.00012 0.00003 -0.00003 -0.00009 -0.00004 -0.00010 0.00014 -0.00001 0.00006 0.00008 0.00009 0.00002 0.00000 0.00001 0.00006 0.00003 -0.00005 -0.00005 -0.00003 -0.00002 -0.00008 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00001 0.00003 0.00000 0.00001 -0.00010 0.00001 0.00000 0.00000 -0.00025 0.00107 -0.00010 -0.00003 -0.00037 -0.00005 0.00015 -0.00023 -0.00066 0.00038 0.00074 -0.00003 0.00019 -0.00059 -0.00010 0.00043 0.00006 0.00024 -0.00039 -0.00024 0.00020 0.00036 -0.00021 0.00003 0.00004 -0.00041 -0.00030 0.00039 -0.00012 -0.00001 0.00032 -0.00028 0.00005 -0.00003 -0.00026 0.00012 0.00003 0.00008 -0.00037 -0.00019 0.00004 0.00025 0.00027 0.00000 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00008 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00007 -0.00009 -0.00002 0.00000 0.00006 -0.00004 0.00000 0.00001 0.00038 0.00042 0.00024 -0.00059 -0.00044 -0.00050 -0.00453 -0.00477 -0.00484 0.00069 0.00120 0.00119 -0.00081 -0.00042 -0.00084 0.00220 0.00218 0.00208 0.00113 0.00106 0.00085 0.00005 -0.00002 -0.00022 -0.00046 -0.00040 0.00061 0.00067 0.00044 -0.00018 0.00021 0.00045 -0.00018 0.00021 0.00107 0.00045 0.00084 0.00160 0.00100 0.00148 0.00100 0.00040 0.00089 0.00083 0.00022 0.00071 -0.00054 -0.00082 -0.00068 -0.00024 -0.00052 -0.00038 -0.00073 -0.00100 -0.00086 -0.00052 -0.00041 -0.00023 -0.00001 0.00010 0.00028 -0.00023 -0.00013 0.00005 -0.00094 -0.00064 -0.00095 -0.00106 -0.00076 -0.00107 -0.00086 -0.00056 -0.00087 -0.00006 -0.00009 -0.00013 -0.00015 0.00007 -0.00003 0.00013 0.00003 0.00005 0.00007 0.00008 0.00009 -0.00006 -0.00005 0.00004 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00022 0.00039 -0.00021 0.00039 0.00040 0.00048 0.00043 -0.00020 -0.00013 -0.00017 2.80505 2.86929 2.77371 1.88247 2.77267 1.87570 2.79893 1.88502 2.76184 1.88608 2.39906 2.68762 2.65264 1.93281 2.91638 2.91757 2.08929 2.91559 2.10516 2.91858 2.08404 2.90748 2.10260 2.09871 2.08242 2.10133 2.69008 2.69580 2.65702 2.06692 2.64573 2.07312 2.68544 2.06979 2.69218 2.06959 2.82545 2.88695 2.09032 2.08996 2.07953 1.92620 1.86365 1.88796 1.86449 1.87541 2.17674 2.02862 2.06945 1.91627 1.93561 1.83738 1.94700 1.90105 1.92316 1.92782 1.89363 1.90978 1.93705 1.90333 1.89174 1.91713 1.90925 1.82730 1.94185 1.92106 1.94387 1.87113 1.89547 1.92393 1.96869 1.90989 1.89470 1.91966 1.86443 1.86803 1.93304 1.94098 1.93501 1.92862 1.85729 1.95135 1.91353 1.91624 1.89548 2.12915 2.07739 2.07657 2.09487 2.09701 2.09034 2.10098 2.08579 2.09633 2.11818 2.06945 2.09540 2.11421 2.11230 2.05663 2.06131 2.14824 2.07362 2.10937 2.09882 2.07500 1.93870 1.94080 1.90078 1.87617 1.90296 1.90381 1.17805 -2.97310 -0.89942 3.01803 -1.16621 0.90733 -1.49063 0.66903 2.74876 0.85540 2.98224 -1.24010 -1.37058 0.76555 2.85049 0.85233 2.92856 -1.28767 -1.36230 2.86396 0.70398 1.63811 -0.41881 -2.57879 0.11057 -3.01747 -2.88680 0.26834 -1.12760 3.05455 0.97177 3.00260 0.90157 -1.18122 0.87593 -1.22510 2.97530 -0.92280 -3.03948 1.08032 1.21916 -0.89752 -3.06090 -2.95018 1.21632 -0.94706 3.13843 1.05277 -1.05826 -1.02357 -3.10923 1.06293 1.06615 -1.01951 -3.13053 -1.12361 0.96674 3.13014 0.99767 3.08802 -1.03176 -3.13513 -1.04478 1.11862 2.93934 0.89757 -1.18346 -1.27232 2.96910 0.88806 0.84734 -1.19442 3.00773 -3.10422 0.08459 0.02383 -3.07055 3.11319 -0.01398 -0.01527 3.14075 -0.01421 -3.13692 3.08035 -0.04236 -0.00323 -3.13558 3.12385 -0.00851 -0.00423 -3.13955 3.11820 -0.01712 0.01299 -3.13460 -3.13755 -0.00196 -3.14149 -0.00029 0.00642 -3.13556 -2.08841 2.10603 0.00763 1.05357 -1.03518 -3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000029 0.005481 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086739e-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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 11 12 8 30 9 31 10 32 13 33 20 12 14 29 9 10 22 11 23 12 24 13 25 26 27 28 15 16 17 34 18 35 19 36 19 37 20 21 38 39 40 1.4843 1.5182 1.4677 0.9962 1.4674 0.9926 1.4812 0.9975 1.4615 0.9981 1.2695 1.4223 1.4036 1.0228 1.5433 1.5439 1.1056 1.5429 1.114 1.5444 1.1028 1.5386 1.1127 1.1106 1.102 1.112 1.4236 1.4266 1.406 1.0938 1.4001 1.097 1.4211 1.0953 1.4246 1.0952 1.4952 1.5278 1.1061 1.106 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 11 8 9 10 13 12 12 14 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 1 1 1 9 9 13 1 1 1 7 7 10 5 5 5 11 11 27 7 7 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 6 6 19 20 20 20 38 38 39 1 2 3 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 30 31 32 33 14 29 29 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 7 10 26 10 26 26 11 27 28 27 28 28 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 20 20 19 21 21 38 39 40 39 40 40 110.3777 106.7184 108.1777 106.8289 107.4746 124.7209 116.2229 118.5837 109.832 110.8802 105.2319 111.5564 108.9113 110.2228 110.462 108.4726 109.4186 110.9709 109.0752 108.4022 109.8317 109.3717 104.7087 111.2581 110.0661 111.3991 107.2249 108.5799 110.24 112.7984 109.4104 108.5742 109.9858 106.8256 107.0452 110.7482 111.2084 110.8635 110.5232 106.4255 111.802 109.623 109.7771 108.6032 121.9906 119.0292 118.9758 120.029 120.1488 119.7671 120.3775 119.5084 120.1088 121.3632 118.5719 120.056 121.1377 121.0216 117.8387 118.1024 123.0849 118.8117 120.8566 120.2493 118.894 111.0802 111.2 108.9032 107.4992 109.0315 109.0798 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 12 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 14 14 14 29 29 29 12 12 29 29 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 3 3 3 8 8 8 23 23 23 4 4 4 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 7 7 16 16 7 7 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 18 18 6 6 6 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 11 11 11 12 12 12 8 8 8 9 9 9 10 10 10 13 13 13 12 12 12 12 12 12 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 9 13 25 7 10 26 9 10 22 8 11 23 8 12 24 11 27 28 1 10 26 1 10 26 15 16 15 16 3 11 23 3 11 23 3 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1528999999998 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142532 0.000000 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7.737043 7.922678 6.591705 6.775679 5.219575 7.377740 2.858174 2.465013 2.460198 1.421105 1.424627 0.000000 7.058020 10.501354 10.475453 8.560617 9.663659 1.269545 5.755048 9.198754 9.350259 8.078858 8.139198 6.695799 8.631988 4.352661 3.851501 3.811074 2.564134 2.513589 1.495157 0.000000 7.597011 11.175194 10.797259 9.468806 9.688592 2.428985 6.668363 9.794815 9.816271 8.849445 8.482203 7.383466 8.823092 5.290029 4.418545 5.063224 3.012697 3.900330 2.603269 1.527764 0.000000 3.407729 2.056481 2.640128 3.428414 4.621380 10.127086 4.182009 1.105560 2.170214 2.187647 2.858384 2.879397 4.275471 5.255461 5.455974 6.493512 6.780642 7.634266 7.785216 9.198711 9.689535 0.000000 2.669822 2.675870 2.116869 2.797550 3.531291 10.595858 4.470456 2.178603 1.114002 2.854111 2.169462 3.372764 2.785593 5.630253 5.953898 6.808323 7.313586 8.014892 8.265368 9.706944 10.262992 3.083345 0.000000 3.441534 2.755249 4.641475 2.059020 6.298200 8.869679 2.730815 2.183573 3.506218 1.102792 3.938929 2.200977 5.422044 3.989211 4.796084 4.858054 6.107839 6.155445 6.717022 8.178231 9.022315 2.491065 3.860941 0.000000 2.141013 4.161418 2.693873 4.291698 2.619590 9.024469 3.941786 2.789978 2.181619 3.273296 1.112670 2.648992 2.166978 4.545366 4.169411 5.967758 5.370040 6.850144 6.624076 7.932785 8.149133 2.657563 3.092591 4.077823 0.000000 2.127611 4.190065 4.323993 3.441051 4.849520 7.465136 2.097432 2.804225 3.263552 2.200121 2.610960 1.110618 3.985528 2.731959 2.774292 4.074182 4.100217 5.065430 5.102552 6.514347 7.042414 2.692427 3.972116 2.585845 2.304886 0.000000 2.628531 5.928289 3.999660 5.316700 2.064280 8.972737 4.830096 4.706001 3.506008 4.901813 2.172629 4.005822 1.101986 5.117693 4.580601 6.391470 5.515377 7.077664 6.724073 7.882828 7.975767 4.985839 3.737688 5.909298 2.550562 4.106012 0.000000 2.767861 5.080447 3.233149 4.621343 2.140033 10.135757 5.121361 4.187312 2.748789 4.578440 2.182075 4.206159 1.111986 5.800178 5.670479 7.017808 6.793289 7.939505 7.869639 9.145816 9.442763 4.769813 2.504545 5.674272 3.089432 4.632913 1.797975 0.000000 2.963161 4.893834 6.007849 2.419326 6.685162 6.844038 1.022804 4.022404 4.571208 2.523777 4.288790 2.086760 5.397809 2.095255 3.372104 2.623964 4.539416 4.015209 4.823957 6.288726 7.344770 4.575162 4.579680 2.698299 4.686819 2.949718 5.475265 5.487700 0.000000 4.251156 0.996203 3.553449 2.302916 5.903261 11.261255 4.803590 1.996966 2.823498 2.480134 4.148283 3.932927 5.273546 6.190027 6.899376 7.133605 8.298378 8.489176 9.033582 10.526542 11.304771 2.848411 2.658849 2.775711 4.674425 4.510344 6.147600 5.144868 4.585016 0.000000 4.434404 2.507494 0.992575 4.544522 3.722821 12.199555 6.124558 2.560476 2.011749 4.046153 3.299919 4.777858 3.904068 7.252321 7.364608 8.539004 8.699415 9.704173 9.804081 11.215792 11.603654 2.744619 2.441979 4.712220 3.553781 4.888589 4.960299 4.035982 6.384796 3.159239 0.000000 2.392407 3.336062 4.256957 0.997490 5.313887 9.098891 2.887596 2.779986 2.846597 2.011075 3.189588 2.497601 4.102765 4.165348 4.983385 5.030598 6.320578 6.351841 6.935921 8.409401 9.260966 3.787346 2.359565 2.864157 4.043786 3.549484 4.611152 3.821583 2.570550 2.827900 4.513319 0.000000 3.963391 4.827055 1.959771 5.662516 0.998114 11.392025 6.252277 4.049206 2.684435 5.100340 2.542647 4.964833 2.002087 6.977464 6.628571 8.360330 7.755917 9.266704 9.026389 10.282097 10.379847 4.142693 3.140104 6.033106 2.708850 4.927409 2.878643 2.480799 6.787857 5.323142 2.827498 5.204872 0.000000 2.761665 6.300359 5.784480 5.033733 5.155926 5.834734 2.729008 4.863558 4.789713 4.191924 3.505612 2.667473 4.200319 2.187903 1.093763 3.450154 2.167997 3.917059 3.450041 4.729533 5.040914 4.824418 5.338541 4.667494 3.203406 2.275706 3.704200 4.916614 3.721434 6.524769 6.569213 4.799635 5.644614 0.000000 4.887366 7.234971 8.274914 4.787471 8.560048 4.889037 2.662064 6.327443 6.864903 4.830143 6.296712 4.079957 7.242656 2.186375 3.449305 1.097044 3.915604 2.169037 3.452819 4.682147 6.032055 6.702439 6.919426 4.744874 6.521507 4.558356 7.017257 7.402346 2.415694 6.939424 8.723781 4.890233 8.831035 4.358489 0.000000 5.136975 8.732915 8.166897 7.289555 7.124536 4.062513 4.624884 7.307614 7.244743 6.533162 5.886394 5.018849 6.288493 3.434652 2.156284 3.913711 1.095282 3.439983 2.185939 2.802531 2.647940 7.183063 7.764610 6.842812 5.506145 4.592747 5.515084 6.995767 5.490099 8.940153 8.987232 7.052152 7.769513 2.473239 5.010728 0.000000 6.537710 9.465982 10.102095 7.152535 9.867109 2.475570 4.613338 8.384905 8.773814 6.994755 7.882358 5.917219 8.617495 3.452476 3.919454 2.177172 3.424281 1.095178 2.164757 2.678501 4.198480 8.592621 8.940016 6.942012 7.921901 6.084304 8.106037 8.912078 4.736311 9.283152 10.686196 7.133991 10.321772 5.011812 2.514851 4.335272 0.000000 7.263942 11.063296 10.439398 9.364829 9.092416 3.157376 6.656643 9.651177 9.500586 8.788932 8.091154 7.272169 8.252421 5.325112 4.326662 5.273327 2.990316 4.244288 2.907816 2.184782 1.106146 9.593903 9.908510 9.094751 7.806602 6.974145 7.330436 8.847808 7.365234 11.191566 11.294748 9.048173 9.850324 4.806630 6.282685 2.436453 4.670917 0.000000 7.515303 10.893632 10.484581 9.427211 9.453312 3.163749 6.631072 9.503542 9.589064 8.650728 8.272829 7.205945 8.698123 5.310836 4.314916 5.266991 2.977936 4.244024 2.902073 2.186149 1.105960 9.278444 10.144579 8.770863 7.805664 6.710178 7.897993 9.421275 7.394795 11.112377 11.277369 9.286753 10.102253 4.814437 6.274587 2.432460 4.675517 1.783932 0.000000 8.680130 12.252978 11.896242 10.500419 10.743944 2.524448 7.691430 10.881598 10.914014 9.909732 9.577801 8.457557 9.888832 6.298878 5.498230 5.932878 4.093084 4.665318 3.509698 2.152756 1.100441 10.772200 11.348308 10.051077 9.245268 8.124781 9.017599 10.493333 8.321667 12.369382 12.704014 10.297250 11.453043 6.141024 6.832706 3.740268 4.746123 1.796773 1.797160 0.000000 0.6214277 0.1232601 0.1073332 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= 238 238 238 238 238 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 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= 13530 NPrTT= 69133 LenC2= 11261 LenP2D= 35569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.18378761760 -1049.17665314639 0.007134471202 -1049.51873161340 -0.342078467007 -1049.53305429330 -0.014322679897 -1049.60703364597 -0.073979352675 -1049.61161910494 -0.004585458967 -1049.61175352051 -0.000134415571 -1049.61191909291 -0.000165572402 -1049.61192816219 -0.000009069276 -1049.61157178291 0.000356379282 -1049.61157200357 -0.000000220663 -1049.61157215360 -0.000000150034 -1049.61157236603 -0.000000212427 -1049.61157240512 -0.000000039089 -1049.61157240697 -0.000000001854 -1049.61157240707 -0.000000000098 -1049.61157240711 -0.000000000044 -1049.61157241 17 1.046227132886e+03 -5.942612532133e+03 2.103813687099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 4160749568 MDV= 3683863829 LenX= 3683863829 LenY= 3683801884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53309633e+00 -2.03904730e-01 1.38783339e+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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016778988 0.003483159 -0.023293261 0.024004358 0.005725491 -0.014508337 0.016848260 0.003465314 0.026650829 0.020393476 0.002110352 -0.016084739 -0.026483504 0.015990951 -0.015203616 -0.025654143 -0.022455642 -0.011089054 -0.011010792 0.003413705 -0.002084673 -0.002300790 0.003185323 -0.000968383 -0.001869470 -0.011619852 -0.003259748 -0.006005150 0.005560160 0.003321553 0.012900086 0.000308201 -0.006717758 -0.012024708 -0.018267432 0.010044406 0.003767091 -0.009677360 -0.002598121 0.041699218 -0.006273678 0.002176483 -0.006460559 0.022865001 0.012330766 -0.015290371 -0.011287840 -0.006009689 0.017007435 0.002183377 0.004010577 0.007692750 -0.018967810 -0.005894508 -0.008837961 0.011198464 0.002507139 -0.009044475 0.018701520 0.005401902 -0.002417781 -0.003709195 -0.001774785 -0.009940842 0.007050206 0.010102482 -0.007489017 -0.007170775 -0.009182975 -0.001859294 -0.005704501 0.014881720 0.004284934 0.001971725 0.014095097 0.001142226 0.007222926 0.013876228 -0.001279877 -0.002687336 -0.005094560 0.014737218 0.001514870 0.003917713 0.001213709 -0.004145542 -0.001535359 0.003697098 -0.015675689 0.005855119 0.007494063 0.012018408 -0.007339214 -0.011407935 -0.006820497 -0.011698708 -0.006359341 0.006122540 0.014990023 0.007734605 -0.000136901 -0.003155064 0.002590735 -0.006179624 -0.002253225 -0.004142393 0.004503968 0.000986031 -0.007269233 0.001202375 -0.000378419 0.005872007 0.007428477 -0.000347126 0.005053574 0.005068088 0.006363613 -0.004206219 -0.001514926 -0.001040359 0.041699218 0.010989241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.67621457428 -1049.67646371791 -0.000249143630 -1049.67646342728 0.000000290630 -1049.67646639640 -0.000002969119 -1049.67618923718 0.000277159219 -1049.67618887291 0.000000364269 -1049.67618981151 -0.000000938601 -1049.67619019670 -0.000000385182 -1049.67619026823 -0.000000071535 -1049.67619027381 -0.000000005580 -1049.67619027401 -0.000000000201 -1049.67619027409 -0.000000000083 -1049.67619027405 0.000000000042 -1049.67619027 13 1.044797559642e+03 -5.853926930742e+03 2.059888948081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 4160749568 MDV= 3683863829 LenX= 3683863829 LenY= 3683801884 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.808537 -18.798894 -18.797848 -18.791459 -18.749911 -18.742847 -14.045601 -10.021388 -9.996585 -9.987061 -9.985022 -9.982531 -9.976632 -9.972088 -9.951670 -9.923209 -9.918429 -9.917901 -9.916091 -9.915600 -9.894956 -0.993757 -0.969739 -0.963071 -0.947864 -0.936656 -0.920344 -0.885892 -0.787283 -0.744523 -0.731373 -0.696781 -0.690925 -0.663764 -0.645212 -0.619338 -0.590643 -0.581832 -0.556732 -0.553707 -0.515058 -0.510786 -0.503109 -0.496671 -0.485608 -0.469983 -0.456249 -0.445263 -0.434961 -0.430236 -0.423810 -0.411043 -0.410680 -0.404537 -0.392375 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0.625942 0.631556 0.643498 0.649840 0.655916 0.660124 0.682186 0.699022 0.716181 0.746170 0.764349 0.772216 0.776982 0.782746 0.811392 0.822523 0.823366 0.847566 0.855078 0.858399 0.870054 0.880006 0.892358 0.901761 0.916418 0.924670 0.934816 0.946522 0.958290 0.969413 0.973389 0.982695 1.003098 1.016376 1.031247 1.035275 1.052097 1.059471 1.067674 1.077902 1.095498 1.101631 1.111108 1.113778 1.122539 1.152654 1.173810 1.193523 1.214274 1.257021 1.263592 1.292384 1.317239 1.362144 1.371481 1.420181 1.464373 1.545612 1.612912 1.663419 1.669678 1.700158 1.773795 1.806991 22.283733 22.399615 22.492832 22.502104 22.533766 22.562963 22.575624 22.586205 22.610898 22.614897 22.626805 22.662270 22.722518 22.773420 31.522686 41.461336 41.471489 41.497337 41.526257 41.541378 41.549514 29.118373 29.117338 29.118147 29.118152 29.118720 29.117405 22.044863 15.959416 15.957535 15.957596 15.958019 15.957029 15.957489 15.956917 15.958776 15.954227 15.954336 15.954109 15.954372 15.954031 15.954735 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1.686132 1.926846 2.154871 1.827158 2.057801 1.831707 1.954303 2.065777 1.890460 2.103254 1.670488 1.778751 1.661656 2.129077 2.250368 2.094119 2.269349 1.802877 2.084530 2.318277 2.038456 2.136333 2.157986 1.986099 2.414612 2.052094 2.222533 2.246262 2.420220 2.878283 2.574271 2.770707 2.365528 2.460287 2.369802 2.331484 2.359293 2.366354 2.271234 2.484242 2.349488 2.664216 2.639252 2.773933 2.668145 2.653818 2.638527 2.617497 2.916244 2.869878 2.928253 2.737724 2.904494 2.787507 2.983392 2.871044 2.875606 2.814608 2.790492 2.964698 2.869205 2.894547 2.975542 2.975292 2.986540 2.699755 2.926589 2.848837 2.578510 2.815905 2.878195 2.989700 2.825716 2.794242 2.711874 2.914216 2.803324 2.881298 2.810412 2.807142 2.728407 2.844635 3.121296 2.685021 3.012139 3.173419 3.334382 3.064123 3.870052 4.839788 5.083958 4.696507 4.735423 5.063921 5.281861 57.411827 57.417836 57.414588 57.412597 57.402502 57.406864 57.403931 57.392919 57.371885 57.392281 57.390123 57.386855 57.399525 57.382234 80.071626 105.849269 105.850793 105.850978 105.842829 105.842346 105.844904 1.044797559642D+03 PT10847.100S 2017-04-29T10:44:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.193029 -0.390616 -0.415111 -0.390753 -0.383176 -0.231778 -0.479777 -0.148284 -0.167847 -0.259939 -0.058841 -0.049160 -0.402566 0.478557 -0.305667 -0.454320 -0.380269 -0.372547 0.359121 0.090851 -0.801553 0.227418 0.276008 0.223914 0.208977 0.208161 0.246777 0.186506 0.290969 0.339323 0.342290 0.334446 0.330889 0.252882 0.228287 0.248083 0.279945 0.237550 0.231433 0.262843 0.00000 -18.74285 -14.04560 -10.02139 -9.99658 -9.98706 -9.98502 -9.98253 -9.97663 -9.97209 -9.95167 -9.92321 -9.91843 -9.91790 -9.91609 -9.91560 -9.89496 -0.99376 -0.96974 -0.96307 -0.94786 -0.93666 -0.92034 -0.88589 -0.78728 -0.74452 -0.73137 -0.69678 -0.69092 -0.66376 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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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|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 1.13249 0.85921 0.94992 0.93313 1.17819 1.06776 1.13391 0.37158 0.27512 0.36062 1.13235 0.85945 0.94522 0.92009 1.10488 1.14949 1.18165 0.39041 0.37728 0.38349 1.13229 0.85953 0.93599 0.93065 1.02688 1.12810 1.29676 0.27467 0.42297 0.49072 1.13237 0.85944 0.94524 0.92482 1.31464 1.15061 0.96539 0.53273 0.40326 0.22353 1.13234 0.85951 0.94529 0.90589 1.07886 1.11024 1.25200 0.28738 0.41414 0.45634 1.13254 0.85916 0.97579 0.86656 1.20913 1.17256 0.98146 0.34315 0.33863 0.35793 1.15903 0.83122 0.81184 0.73012 0.94901 1.03780 1.15672 0.07604 0.24248 0.39260 1.17441 0.81398 0.73791 0.56555 0.76562 0.84544 0.94764 0.05406 0.06374 0.21663 1.17444 0.81401 0.74348 0.52863 0.80632 0.83917 0.90453 0.08100 0.07447 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0.000010906 0.000010132 0.000001668 -0.000011157 0.000002751 -0.000000006 0.000004586 0.000002038 278.1528999999998 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000025383 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14790.inp" -scrdir="/scratch/" chk=000025383-Freq.chk nprocshared=8 mem=31GB #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 000025383 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000790 0.000162 0.079991 0.027354 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.536496e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.5641818493 248 580 248 79 79 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 0 278.1528999999998 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.198183 0.000000 3.725960 2.948503 0.000000 2.903917 2.850011 4.434198 0.000000 3.741229 5.473546 2.786113 5.873878 0.000000 7.991335 11.310509 11.497511 9.210814 10.793048 0.000000 2.409076 4.917273 5.634846 2.839221 6.080566 6.465122 0.000000 2.895593 1.467726 2.473481 2.475697 4.509666 10.075560 3.803026 0.000000 2.437186 2.464295 1.467376 3.074074 3.124685 10.305136 4.257625 1.543250 0.000000 2.459159 2.480527 3.839812 1.481194 5.323386 8.848872 2.442236 1.543868 2.552635 0.000000 1.484313 3.830214 2.443003 3.620608 2.465743 9.166642 3.710817 2.542897 1.542855 2.942960 0.000000 1.518151 3.844567 4.261323 2.469171 4.902215 7.554295 1.422277 2.549088 2.947911 1.544438 2.465213 0.000000 2.454721 5.027600 2.962648 4.768785 1.461519 9.695733 4.846718 3.926481 2.566552 4.377534 1.538559 3.809263 0.000000 3.193734 6.243826 6.654776 4.224860 6.636675 5.098599 1.403643 5.033163 5.351653 3.779910 4.486877 2.503451 5.417697 0.000000 3.323112 6.786656 6.638233 5.157277 6.154077 4.872024 2.472644 5.419005 5.513160 4.468169 4.347024 2.971098 5.085425 1.423572 0.000000 4.491213 7.305226 7.991510 5.028345 8.006219 4.237243 2.438974 6.223786 6.638147 4.829633 5.857054 3.776370 6.735823 1.426554 2.455446 0.000000 4.656606 8.179995 7.937650 6.509623 7.183869 3.706645 3.746589 6.807051 6.870697 5.854412 5.622535 4.373200 6.186450 2.450871 1.406018 2.818599 0.000000 5.541272 8.609580 9.089247 6.404066 8.808768 2.837307 3.722497 7.457180 7.792843 6.130576 6.846357 4.950095 7.588333 2.452613 2.824514 1.400079 2.440578 0.000000 5.639169 9.024031 9.094038 7.070894 8.471974 2.407145 4.261141 7.737043 7.922678 6.591705 6.775679 5.219576 7.377740 2.858174 2.465013 2.460198 1.421105 1.424627 0.000000 7.058020 10.501354 10.475454 8.560618 9.663659 1.269545 5.755048 9.198754 9.350259 8.078858 8.139198 6.695799 8.631989 4.352662 3.851502 3.811075 2.564134 2.513589 1.495157 0.000000 7.597011 11.175194 10.797260 9.468806 9.688592 2.428986 6.668363 9.794815 9.816271 8.849444 8.482203 7.383467 8.823092 5.290029 4.418545 5.063225 3.012697 3.900330 2.603270 1.527764 0.000000 3.407729 2.056481 2.640128 3.428415 4.621380 10.127087 4.182010 1.105560 2.170214 2.187648 2.858384 2.879397 4.275471 5.255461 5.455974 6.493512 6.780642 7.634266 7.785216 9.198711 9.689535 0.000000 2.669822 2.675870 2.116869 2.797550 3.531292 10.595859 4.470457 2.178603 1.114002 2.854111 2.169461 3.372764 2.785593 5.630253 5.953898 6.808322 7.313586 8.014892 8.265368 9.706944 10.262993 3.083345 0.000000 3.441534 2.755249 4.641475 2.059021 6.298200 8.869679 2.730816 2.183573 3.506218 1.102792 3.938928 2.200977 5.422044 3.989211 4.796084 4.858054 6.107839 6.155445 6.717021 8.178231 9.022315 2.491066 3.860941 0.000000 2.141014 4.161418 2.693873 4.291698 2.619590 9.024470 3.941787 2.789979 2.181619 3.273296 1.112671 2.648993 2.166978 4.545366 4.169411 5.967758 5.370041 6.850145 6.624076 7.932785 8.149133 2.657563 3.092591 4.077823 0.000000 2.127612 4.190065 4.323994 3.441052 4.849520 7.465137 2.097433 2.804226 3.263552 2.200121 2.610960 1.110619 3.985529 2.731959 2.774292 4.074182 4.100217 5.065430 5.102552 6.514347 7.042414 2.692428 3.972116 2.585845 2.304886 0.000000 2.628531 5.928288 3.999660 5.316700 2.064280 8.972737 4.830096 4.706001 3.506008 4.901812 2.172629 4.005822 1.101985 5.117693 4.580601 6.391470 5.515377 7.077664 6.724073 7.882829 7.975767 4.985839 3.737688 5.909298 2.550561 4.106012 0.000000 2.767861 5.080447 3.233149 4.621343 2.140033 10.135757 5.121361 4.187313 2.748789 4.578440 2.182075 4.206159 1.111986 5.800178 5.670479 7.017808 6.793289 7.939505 7.869639 9.145816 9.442763 4.769813 2.504546 5.674272 3.089432 4.632913 1.797975 0.000000 2.963161 4.893834 6.007850 2.419327 6.685162 6.844038 1.022804 4.022404 4.571208 2.523777 4.288789 2.086760 5.397809 2.095255 3.372104 2.623963 4.539416 4.015208 4.823957 6.288726 7.344770 4.575162 4.579681 2.698299 4.686819 2.949718 5.475265 5.487700 0.000000 4.251156 0.996204 3.553449 2.302916 5.903262 11.261256 4.803590 1.996966 2.823498 2.480134 4.148284 3.932926 5.273547 6.190026 6.899376 7.133605 8.298378 8.489176 9.033581 10.526543 11.304772 2.848412 2.658850 2.775712 4.674425 4.510345 6.147601 5.144869 4.585016 0.000000 4.434404 2.507494 0.992575 4.544522 3.722822 12.199556 6.124558 2.560477 2.011749 4.046153 3.299920 4.777858 3.904068 7.252321 7.364608 8.539004 8.699416 9.704173 9.804081 11.215792 11.603655 2.744619 2.441979 4.712220 3.553782 4.888589 4.960299 4.035982 6.384796 3.159239 0.000000 2.392406 3.336062 4.256957 0.997490 5.313888 9.098891 2.887595 2.779986 2.846597 2.011075 3.189588 2.497600 4.102765 4.165347 4.983384 5.030598 6.320578 6.351841 6.935921 8.409401 9.260966 3.787347 2.359566 2.864157 4.043786 3.549484 4.611152 3.821583 2.570550 2.827900 4.513320 0.000000 3.963391 4.827055 1.959771 5.662516 0.998115 11.392026 6.252277 4.049206 2.684435 5.100340 2.542647 4.964833 2.002087 6.977463 6.628571 8.360330 7.755917 9.266704 9.026389 10.282097 10.379847 4.142693 3.140104 6.033105 2.708850 4.927409 2.878642 2.480800 6.787857 5.323142 2.827498 5.204872 0.000000 2.761664 6.300359 5.784480 5.033733 5.155925 5.834735 2.729008 4.863558 4.789713 4.191924 3.505611 2.667474 4.200318 2.187904 1.093763 3.450155 2.167997 3.917059 3.450041 4.729534 5.040914 4.824418 5.338540 4.667494 3.203406 2.275706 3.704200 4.916613 3.721434 6.524769 6.569213 4.799635 5.644613 0.000000 4.887366 7.234970 8.274914 4.787471 8.560048 4.889038 2.662063 6.327442 6.864903 4.830142 6.296711 4.079957 7.242656 2.186375 3.449305 1.097043 3.915605 2.169038 3.452819 4.682147 6.032056 6.702440 6.919425 4.744873 6.521507 4.558356 7.017257 7.402346 2.415693 6.939424 8.723781 4.890233 8.831035 4.358490 0.000000 5.136975 8.732915 8.166898 7.289555 7.124536 4.062513 4.624883 7.307614 7.244743 6.533161 5.886394 5.018849 6.288493 3.434652 2.156284 3.913711 1.095282 3.439982 2.185939 2.802531 2.647940 7.183063 7.764610 6.842811 5.506145 4.592747 5.515084 6.995767 5.490098 8.940153 8.987232 7.052151 7.769513 2.473239 5.010728 0.000000 6.537709 9.465982 10.102096 7.152535 9.867109 2.475570 4.613338 8.384905 8.773814 6.994755 7.882357 5.917220 8.617494 3.452476 3.919454 2.177172 3.424281 1.095178 2.164756 2.678500 4.198480 8.592621 8.940016 6.942012 7.921901 6.084304 8.106037 8.912077 4.736311 9.283153 10.686197 7.133991 10.321771 5.011812 2.514852 4.335271 0.000000 7.263941 11.063296 10.439398 9.364829 9.092416 3.157377 6.656643 9.651177 9.500586 8.788932 8.091154 7.272169 8.252420 5.325112 4.326662 5.273327 2.990316 4.244288 2.907817 2.184783 1.106147 9.593902 9.908510 9.094751 7.806602 6.974145 7.330436 8.847807 7.365234 11.191566 11.294748 9.048173 9.850324 4.806630 6.282686 2.436453 4.670917 0.000000 7.515303 10.893632 10.484582 9.427211 9.453312 3.163749 6.631072 9.503542 9.589065 8.650728 8.272830 7.205946 8.698123 5.310837 4.314916 5.266991 2.977936 4.244024 2.902073 2.186149 1.105960 9.278444 10.144579 8.770863 7.805665 6.710178 7.897993 9.421275 7.394795 11.112377 11.277370 9.286753 10.102253 4.814437 6.274587 2.432460 4.675517 1.783932 0.000000 8.680130 12.252978 11.896243 10.500419 10.743944 2.524449 7.691431 10.881598 10.914014 9.909732 9.577801 8.457558 9.888833 6.298879 5.498230 5.932879 4.093084 4.665319 3.509699 2.152756 1.100441 10.772200 11.348308 10.051078 9.245268 8.124781 9.017599 10.493333 8.321667 12.369383 12.704015 10.297250 11.453043 6.141025 6.832707 3.740268 4.746123 1.796773 1.797160 0.000000 C14H19NO6 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 0 278.1528999999998 AuxInfo=1/0/N:21,17,18,15,16,13,20,19,14,11,9,8,10,12,7,5,6,3,2,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,17.1/rA:40OOOOOO1NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s7s10;s5s11;s7;s14;s14;s15;s16;s17s18;s6s19;s20;s8;s9;s10;s11;s12;s13;s13;s7;s2;s3;s4;s5;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6214276 0.1232601 0.1073332 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= 13530 NPrTT= 69133 LenC2= 11261 LenP2D= 35569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.30095700764 -1049.27838518816 0.022571819475 -1049.56928263934 -0.290897451172 -1049.60355282496 -0.034270185622 -1049.67138039373 -0.067827568772 -1049.67575356441 -0.004373170676 -1049.67597437015 -0.000220805739 -1049.67615734763 -0.000182977483 -1049.67617056078 -0.000013213148 -1049.67622774806 -0.000057187286 -1049.67622779282 -0.000000044762 -1049.67622806102 -0.000000268195 -1049.67622823837 -0.000000177351 -1049.67622828333 -0.000000044958 -1049.67622828453 -0.000000001204 -1049.67622828452 0.000000000011 -1049.67622828458 -0.000000000064 -1049.67622828 17 1.044797341288e+03 -5.853926477645e+03 2.059888726223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 4160749568 MDV= 3683863417 LenX= 3683863417 LenY= 3683801472 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= 30876 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409991. 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= 30876 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= 1.34D-14 1.00D-09 XBig12= 6.42D+02 2.08D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.56D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.53D-01 9.53D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.08D-04 1.72D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.32D-08 1.48D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.74D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.97D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.874 9.930 175.756 4.294 -14.441 114.602 487.804 10.568 320.958 17.281 -47.347 202.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.700S 2017-04-29T10:49:55.000+02:00 -18.80853 -18.79891 -18.79785 -18.79146 -18.74993 -18.74285 -14.04561 -10.02139 -9.99660 -9.98706 -9.98501 -9.98253 -9.97664 -9.97209 -9.95167 -9.92321 -9.91843 -9.91789 -9.91609 -9.91560 -9.89496 -0.99376 -0.96974 -0.96307 -0.94786 -0.93666 -0.92035 -0.88590 -0.78728 -0.74452 -0.73137 -0.69678 -0.69092 -0.66376 -0.64521 -0.61934 -0.59064 -0.58183 -0.55673 -0.55371 -0.51507 -0.51079 -0.50311 -0.49667 -0.48561 -0.46998 -0.45625 -0.44526 -0.43496 -0.43024 -0.42381 -0.41104 -0.41068 -0.40453 -0.39238 -0.38800 -0.38302 -0.37493 -0.36129 -0.35952 -0.35510 -0.35279 -0.33632 -0.33425 -0.32788 -0.31675 -0.31504 -0.30957 -0.30414 -0.28715 -0.27961 -0.27070 -0.26942 -0.24935 -0.24230 -0.24007 -0.21626 -0.20092 -0.19406 -0.08603 -0.05014 -0.01596 -0.00340 0.00248 0.04528 0.04667 0.05400 0.05677 0.07127 0.07762 0.08626 0.08943 0.09889 0.10055 0.10642 0.11237 0.11762 0.11981 0.13510 0.13783 0.14068 0.14140 0.14686 0.14921 0.15426 0.15914 0.16868 0.17313 0.17616 0.17906 0.19123 0.19856 0.20672 0.20831 0.21679 0.22585 0.23677 0.24433 0.25137 0.25585 0.26909 0.27109 0.28168 0.28539 0.29892 0.30023 0.30758 0.31163 0.31779 0.32691 0.33209 0.34127 0.34298 0.35144 0.35358 0.35926 0.36284 0.37269 0.37477 0.38147 0.38879 0.39688 0.40318 0.40459 0.41812 0.42145 0.43389 0.43592 0.44025 0.44968 0.45900 0.46255 0.47769 0.48855 0.49330 0.50673 0.52268 0.53683 0.55143 0.58116 0.58940 0.60339 0.60929 0.62594 0.63154 0.64350 0.64983 0.65592 0.66011 0.68219 0.69900 0.71617 0.74617 0.76434 0.77220 0.77698 0.78274 0.81140 0.82252 0.82336 0.84755 0.85508 0.85840 0.87006 0.87998 0.89236 0.90176 0.91642 0.92467 0.93482 0.94653 0.95829 0.96940 0.97340 0.98269 1.00311 1.01641 1.03125 1.03528 1.05210 1.05947 1.06767 1.07791 1.09551 1.10163 1.11110 1.11378 1.12255 1.15265 1.17381 1.19352 1.21427 1.25702 1.26356 1.29238 1.31725 1.36213 1.37148 1.42016 1.46435 1.54561 1.61290 1.66343 1.66967 1.70016 1.77382 1.80699 22.28373 22.39961 22.49283 22.50210 22.53376 22.56297 22.57562 22.58620 22.61090 22.61490 22.62680 22.66227 22.72252 22.77342 31.52268 41.46133 41.47148 41.49732 41.52625 41.54137 41.54951 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 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.261882 -0.444366 -0.498637 -0.451938 -0.441991 -0.236917 -0.387105 -0.184337 -0.064505 -0.217283 -0.037612 -0.166503 -0.371514 0.448280 -0.348780 -0.436756 -0.353219 -0.341655 0.316022 0.109193 -0.790354 0.261341 0.205373 0.277070 0.226390 0.236164 0.233455 0.183752 0.323726 0.363690 0.377744 0.360927 0.374969 0.257040 0.229561 0.240800 0.278088 0.236580 0.235133 0.260057 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 O O O O O O N C C C C C C C C C C C C C C -0.261882 -0.080676 -0.120893 -0.091011 -0.067022 -0.236917 -0.063379 0.077004 0.140868 0.059786 0.188778 0.069661 0.045693 0.448280 -0.091741 -0.207195 -0.112419 -0.063567 0.316022 0.109193 -0.058585 0.00000 -1.64037526e+00 -6.97051170e-01 -2.53665747e-01 2.88873856e+02 9.92984076e+00 1.75756201e+02 4.29419555e+00 -1.44414630e+01 1.14602134e+02 -14.0362 -3.6501 -0.0010 -0.0004 -0.0003 12.6724 27.3602 36.1246 42.0241 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 24.0155 35.9120 41.9822 70.8041 81.5285 92.0860 104.3920 129.8025 139.0554 156.8288 171.7435 186.4778 213.5413 218.9682 254.3544 261.2320 267.6508 311.1115 327.1040 367.0221 374.7728 399.1589 411.9527 433.5528 450.1505 460.0332 477.5605 490.8155 500.3326 509.4203 549.2753 565.1218 571.0046 590.5981 613.8621 627.0476 647.6559 663.1014 714.1461 729.6498 739.7180 799.9245 821.0457 841.3860 842.2794 859.0351 901.5349 934.3016 944.7797 953.9452 967.6313 990.8032 991.9436 999.4044 1012.6721 1025.5716 1026.3146 1044.9115 1066.8121 1073.1375 1097.1217 1118.6919 1123.8624 1158.0037 1175.9933 1192.3822 1198.7064 1227.4203 1239.8239 1252.5167 1262.8339 1270.6435 1284.6777 1295.6342 1304.0911 1314.5204 1319.4971 1334.6751 1345.4853 1361.0071 1365.1010 1369.2176 1378.2795 1382.9519 1385.5408 1410.7385 1434.8059 1447.6031 1464.1841 1479.4866 1484.8155 1524.0929 1568.7032 1593.4521 1628.6353 2937.2952 2947.5903 2966.4936 2969.2894 2984.2553 3041.0662 3068.7459 3070.3449 3085.3052 3121.9099 3123.9502 3141.4897 3158.0852 3165.4284 3439.5054 3470.1147 3489.9455 3525.4766 3536.6986 5.5020 5.3638 5.1837 5.5963 4.3252 5.1922 5.2544 5.3503 1.0658 4.2198 6.1192 6.9933 3.5274 4.7975 5.8219 4.7448 4.8005 4.9016 5.0849 5.0585 4.9660 4.8145 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