Gaussian 09 GINC-KIMIK2028 CBGUSER 000129215 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20307.inp" -scrdir="/scratch/" chk=000129215.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 000129215 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 5 32 14 17 15 17 5 7 8 9 6 18 10 19 20 21 22 23 24 25 26 27 28 29 11 30 31 12 13 14 33 16 34 15 16 35 36 37 1.4304 0.9718 1.3609 1.4422 1.3608 1.4421 1.562 1.5403 1.5452 1.54 1.542 1.0969 1.5381 1.0956 1.0966 1.0945 1.0947 1.0967 1.0962 1.0958 1.0954 1.0947 1.0956 1.0961 1.5081 1.0976 1.098 1.3892 1.3984 1.3798 1.0842 1.3969 1.0869 1.3761 1.3798 1.084 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 15 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 6 6 6 11 11 30 10 10 12 11 11 14 11 11 16 2 2 12 3 3 14 13 13 15 2 2 2 3 3 36 1 2 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 32 17 17 7 8 9 8 9 9 4 6 18 6 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 33 33 16 34 34 12 15 15 14 16 16 15 35 35 3 36 37 36 37 37 108.2957 101.0018 101.0116 111.9373 109.0707 110.8951 107.9111 108.9378 107.9638 108.7993 108.6819 106.5264 114.8142 109.1069 108.5948 114.4835 109.9798 109.4154 108.6841 107.1208 106.8522 111.8935 111.9843 110.6933 108.1906 106.75 107.0652 111.1694 111.0171 111.7751 107.5683 107.2227 107.8886 111.7664 111.0797 111.1414 107.9808 107.0406 107.6302 113.9053 110.0617 109.2737 108.6123 109.3911 105.2344 119.2084 119.0731 121.7185 117.0878 121.912 121.0001 120.0407 120.7198 119.2393 125.9218 112.3235 121.7547 112.3237 125.9331 121.7432 117.6551 120.8342 121.5107 113.3394 108.6696 108.6682 108.6742 108.6769 108.7237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 17 17 14 14 14 17 17 15 15 15 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 18 18 18 5 5 5 19 19 19 20 20 20 6 6 30 30 31 31 10 10 13 13 10 10 12 12 11 11 33 33 11 11 34 34 2 2 12 12 3 3 14 14 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 14 14 17 17 17 15 15 17 17 17 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 4 6 18 12 15 3 36 37 14 16 2 36 37 1 6 18 1 6 18 1 6 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 19 20 10 19 20 10 19 20 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 33 14 33 16 34 16 34 2 15 2 15 15 35 15 35 3 16 3 16 13 35 13 35 -75.325 50.343 167.1792 -179.9592 -0.0269 0.0383 -120.8845 120.9636 0.0161 179.9485 -0.0343 120.886 -120.9547 63.6279 -58.3895 179.4725 -55.7151 -177.7325 60.1295 -174.484 63.4986 -58.6394 64.4385 -57.2339 -176.6265 -175.5381 62.7894 -56.6031 -58.5652 179.7624 60.3698 -176.6999 -56.9944 63.5243 61.4866 -178.8078 -58.2891 -56.1163 63.5893 -175.892 -66.4788 54.1949 174.0015 57.1468 177.8205 -62.3729 174.0862 -65.2401 54.5666 56.5878 179.2787 -63.6426 178.6689 -58.6403 58.4384 -58.9163 63.7746 -179.1468 -176.0539 -53.8095 61.2811 60.5563 -177.1993 -62.1087 -54.5559 67.6885 -177.2209 -89.9983 89.9975 146.9633 -33.0409 32.6024 -147.4018 -179.9987 0.1079 0.0056 -179.8877 -179.9947 -0.1444 0.001 179.8513 179.9166 -0.0098 -0.189 179.8846 -0.0036 179.9773 -179.8561 0.1248 0.0074 -179.9281 179.943 0.0074 -179.9268 0.0924 -0.0004 -179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8810 LenP2D= 28589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00093 0.00183 0.00238 0.00255 0.00269 0.00360 0.00385 0.00547 0.01609 0.02117 0.02161 0.02195 0.02243 0.02265 0.02301 0.02342 0.02344 0.03666 0.04017 0.04122 0.04690 0.04765 0.05049 0.05168 0.05233 0.05352 0.05418 0.05457 0.05500 0.05532 0.05550 0.05950 0.07700 0.08102 0.08288 0.09093 0.09526 0.11634 0.11878 0.12053 0.12781 0.14534 0.14614 0.15204 0.15635 0.15765 0.15916 0.15997 0.15999 0.16007 0.16018 0.16027 0.16036 0.16131 0.16145 0.16244 0.19429 0.21284 0.21944 0.22150 0.22541 0.22977 0.23573 0.24551 0.24916 0.27563 0.28143 0.28378 0.28540 0.29189 0.29322 0.29627 0.31643 0.33823 0.33863 0.33940 0.34030 0.34040 0.34071 0.34102 0.34127 0.34166 0.34172 0.34222 0.34259 0.34277 0.34370 0.34530 0.34817 0.35038 0.35452 0.35528 0.35782 0.36500 0.38304 0.42025 0.43548 0.43919 0.46962 0.48284 0.48757 0.49561 0.52667 0.52984 RFO step: Lambda=-6.47020949D-08. 1 2 3 0.00206136 0.00000262 0.00000000 0.00000175 0.00000017 0.00000017 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 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 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 2.80660 1.87441 2.68508 2.81034 2.68634 2.80867 2.96707 2.93374 2.93420 2.93431 2.91925 2.09423 2.93738 2.08984 2.09636 2.08987 2.09269 2.08925 2.09044 2.09160 2.08546 2.08820 2.09251 2.08986 2.87621 2.08855 2.09489 2.70047 2.68030 2.63576 2.06805 2.69044 2.07083 2.66701 2.63672 2.06544 2.08070 2.09134 1.88061 1.83351 1.83159 1.94235 1.88473 1.91812 1.90716 1.91132 1.89949 1.94060 1.91031 1.79146 2.02298 1.87879 1.90477 1.95610 1.92192 1.91722 1.90276 1.90336 1.85985 1.95772 1.94817 1.91942 1.89462 1.87516 1.86497 1.93106 1.93423 1.93151 1.88337 1.90089 1.88125 1.96011 1.94099 1.91847 1.88781 1.87620 1.87718 1.96653 1.89151 1.89001 1.92677 1.92302 1.86257 2.09152 2.10533 2.08599 2.05409 2.11582 2.11324 2.13469 2.07559 2.07288 2.22614 1.92479 2.13198 1.92764 2.23381 2.12143 2.03816 2.12518 2.11982 1.87909 1.90200 1.90178 1.90264 1.90320 1.97289 -1.23136 1.02601 3.04741 -3.03318 0.13326 -0.21487 -2.27616 1.84696 -0.13657 3.03137 0.21580 2.27668 -1.84512 1.08161 -1.11453 3.03104 -1.01156 3.07549 0.93787 -3.08128 1.00576 -1.13185 1.03597 -1.09474 3.12163 3.11580 0.98510 -1.08172 -1.08828 3.06420 0.99739 3.06135 -1.13338 0.95270 0.94616 3.03461 -1.16249 -1.14027 0.94819 3.03427 -1.25012 0.86828 2.94516 0.88863 3.00703 -1.19927 2.97246 -1.19233 0.88456 1.09072 -3.07118 -1.02804 -2.98104 -0.85976 1.18338 -0.85720 1.26408 -2.97596 -3.04097 -0.90357 1.11064 1.10998 -3.03582 -1.02161 -0.91425 1.22315 -3.04583 -1.32992 1.78334 2.83582 -0.33411 0.78294 -2.38699 3.11504 -0.03402 0.00146 3.13559 -3.11044 0.03909 0.00291 -3.13074 -3.11749 -0.00343 0.03156 -3.13757 -0.00520 3.14156 3.12847 -0.00796 0.00215 3.11937 -3.11617 0.00105 3.11585 -0.03089 0.00323 3.13968 -0.00004 -0.00003 -0.00007 -0.00002 -0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00004 -0.00011 -0.00011 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00002 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0.00001 -0.00003 -0.00002 -0.00007 0.00000 -0.00022 0.00021 -0.00001 -0.00027 -0.00022 0.00000 0.00004 -0.00018 -0.00009 -0.00016 -0.00013 -0.00016 -0.00015 -0.00010 -0.00004 0.00000 0.00003 0.00001 -0.00006 0.00008 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00006 -0.00014 0.00006 0.00008 -0.00002 -0.00003 -0.00003 -0.00021 0.00002 0.00001 0.00001 0.00006 0.00014 -0.00005 -0.00006 0.00023 0.00001 -0.00011 -0.00012 -0.00008 0.00007 -0.00004 0.00001 0.00027 -0.00010 -0.00005 -0.00005 0.00007 0.00003 0.00002 -0.00007 -0.00004 -0.00001 0.00012 0.00011 -0.00012 -0.00002 -0.00016 0.00004 0.00004 0.00006 -0.00002 -0.00007 -0.00016 0.00015 -0.00016 0.00004 0.00013 -0.00007 0.00005 0.00001 -0.00015 -0.00007 0.00017 0.00012 -0.00006 0.00001 -0.00006 -0.00001 0.00008 0.00000 -0.00007 0.00007 -0.00013 0.00015 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00005 -0.00004 -0.00001 -0.00010 0.00010 0.00008 0.00010 0.00010 -0.00027 -0.00014 -0.00029 -0.00020 0.00045 0.00057 -0.00091 -0.00102 -0.00081 -0.00058 -0.00047 0.00091 0.00102 0.00082 0.00029 0.00040 0.00056 0.00030 0.00041 0.00057 0.00028 0.00038 0.00054 0.00003 -0.00012 -0.00017 0.00010 -0.00005 -0.00010 0.00006 -0.00009 -0.00014 0.00033 0.00030 0.00052 0.00012 0.00009 0.00031 0.00025 0.00022 0.00044 -0.00009 -0.00027 -0.00015 0.00007 -0.00010 0.00002 -0.00009 -0.00026 -0.00014 0.00006 0.00004 0.00006 -0.00006 -0.00008 -0.00007 -0.00023 -0.00026 -0.00024 -0.00033 -0.00033 -0.00027 -0.00036 -0.00036 -0.00030 -0.00028 -0.00028 -0.00023 -0.00273 -0.00268 -0.00262 -0.00256 -0.00266 -0.00261 -0.00005 0.00006 -0.00010 0.00001 0.00001 0.00007 0.00006 0.00012 0.00020 0.00006 0.00009 -0.00004 0.00002 -0.00004 -0.00004 -0.00010 0.00000 -0.00010 0.00012 0.00002 -0.00017 -0.00012 -0.00005 0.00000 -0.00014 -0.00007 -0.00013 -0.00013 -0.00012 -0.00014 -0.00007 -0.00003 -0.00001 0.00002 0.00002 -0.00005 0.00010 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00006 -0.00013 0.00007 0.00007 -0.00002 -0.00004 -0.00002 -0.00018 0.00002 0.00001 -0.00003 0.00009 0.00010 -0.00016 -0.00016 0.00021 0.00000 -0.00008 -0.00011 -0.00007 0.00004 -0.00006 0.00000 0.00025 -0.00007 -0.00004 -0.00004 0.00008 0.00003 0.00001 -0.00009 -0.00002 -0.00001 0.00009 0.00010 -0.00009 -0.00001 -0.00013 0.00003 0.00004 0.00005 -0.00002 -0.00006 -0.00014 0.00013 -0.00014 0.00002 0.00011 -0.00005 0.00005 0.00001 -0.00017 -0.00008 0.00015 0.00014 -0.00004 0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00006 0.00006 -0.00011 0.00012 -0.00001 0.00008 -0.00006 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00020 0.00010 0.00011 0.00009 0.00012 -0.00023 -0.00002 -0.00016 -0.00008 0.00114 0.00149 -0.00238 -0.00243 -0.00228 -0.00149 -0.00115 0.00237 0.00243 0.00229 0.00040 0.00051 0.00064 0.00040 0.00051 0.00064 0.00039 0.00050 0.00063 -0.00001 -0.00013 -0.00018 0.00006 -0.00007 -0.00011 0.00000 -0.00012 -0.00017 0.00021 0.00019 0.00037 0.00002 0.00000 0.00018 0.00014 0.00013 0.00030 -0.00022 -0.00037 -0.00027 -0.00006 -0.00021 -0.00011 -0.00021 -0.00036 -0.00026 0.00050 0.00046 0.00047 0.00037 0.00032 0.00034 0.00024 0.00019 0.00021 -0.00015 -0.00015 -0.00009 -0.00017 -0.00017 -0.00010 -0.00010 -0.00010 -0.00003 -0.00339 -0.00338 -0.00326 -0.00326 -0.00335 -0.00334 -0.00010 0.00005 -0.00010 0.00005 0.00005 0.00014 0.00005 0.00014 0.00046 0.00007 0.00031 -0.00008 0.00003 -0.00007 -0.00006 -0.00016 0.00000 -0.00032 0.00033 0.00001 -0.00044 -0.00034 -0.00006 0.00004 2.80646 1.87434 2.68495 2.81022 2.68621 2.80853 2.96699 2.93371 2.93419 2.93433 2.91927 2.09418 2.93748 2.08982 2.09638 2.08988 2.09265 2.08926 2.09045 2.09158 2.08545 2.08821 2.09249 2.08983 2.87625 2.08856 2.09482 2.70034 2.68036 2.63583 2.06802 2.69040 2.07081 2.66682 2.63674 2.06545 2.08066 2.09143 1.88071 1.83335 1.83143 1.94256 1.88474 1.91804 1.90705 1.91125 1.89954 1.94054 1.91030 1.79171 2.02292 1.87875 1.90473 1.95618 1.92195 1.91724 1.90267 1.90334 1.85985 1.95781 1.94827 1.91933 1.89461 1.87503 1.86500 1.93110 1.93428 1.93149 1.88331 1.90076 1.88137 1.95998 1.94101 1.91858 1.88776 1.87626 1.87720 1.96636 1.89143 1.89016 1.92691 1.92297 1.86259 2.09150 2.10528 2.08606 2.05409 2.11577 2.11330 2.13459 2.07570 2.07287 2.22622 1.92473 2.13196 1.92760 2.23382 2.12146 2.03820 2.12516 2.11981 1.87889 1.90210 1.90189 1.90273 1.90332 1.97266 -1.23138 1.02585 3.04733 -3.03204 0.13475 -0.21725 -2.27859 1.84468 -0.13807 3.03022 0.21818 2.27911 -1.84283 1.08201 -1.11402 3.03168 -1.01116 3.07600 0.93851 -3.08089 1.00627 -1.13122 1.03596 -1.09487 3.12146 3.11586 0.98503 -1.08183 -1.08828 3.06408 0.99722 3.06156 -1.13318 0.95308 0.94618 3.03461 -1.16231 -1.14012 0.94831 3.03457 -1.25035 0.86791 2.94489 0.88856 3.00682 -1.19938 2.97225 -1.19268 0.88430 1.09123 -3.07073 -1.02757 -2.98066 -0.85943 1.18373 -0.85696 1.26427 -2.97576 -3.04112 -0.90372 1.11055 1.10981 -3.03598 -1.02171 -0.91435 1.22305 -3.04586 -1.33331 1.77996 2.83255 -0.33737 0.77959 -2.39033 3.11494 -0.03397 0.00136 3.13564 -3.11038 0.03923 0.00297 -3.13060 -3.11703 -0.00336 0.03187 -3.13765 -0.00518 3.14148 3.12840 -0.00812 0.00215 3.11905 -3.11584 0.00106 3.11541 -0.03123 0.00317 3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.009873 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237224e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 5 32 14 17 15 17 5 7 8 9 6 18 10 19 20 21 22 23 24 25 26 27 28 29 11 30 31 12 13 14 33 16 34 15 16 35 36 37 1.4852 0.9919 1.4209 1.4872 1.4215 1.4863 1.5701 1.5525 1.5527 1.5528 1.5448 1.1082 1.5544 1.1059 1.1093 1.1059 1.1074 1.1056 1.1062 1.1068 1.1036 1.105 1.1073 1.1059 1.522 1.1052 1.1086 1.429 1.4184 1.3948 1.0944 1.4237 1.0958 1.4113 1.3953 1.093 1.1011 1.1067 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 14 15 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 6 6 6 11 11 30 10 10 12 11 11 14 11 11 16 2 2 12 3 3 14 13 13 15 2 2 2 3 3 36 1 2 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 32 17 17 7 8 9 8 9 9 4 6 18 6 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 33 33 16 34 34 12 15 15 14 16 16 15 35 35 3 36 37 36 37 37 107.751 105.0521 104.9424 111.2885 107.9872 109.8999 109.2722 109.5108 108.833 111.1879 109.4525 102.643 115.9084 107.6468 109.1355 112.0765 110.1179 109.8489 109.02 109.0544 106.5617 112.1691 111.6218 109.9746 108.5537 107.4388 106.8551 110.6418 110.8235 110.6672 107.9093 108.9132 107.7874 112.3063 111.2104 109.9202 108.1636 107.4986 107.5547 112.674 108.3753 108.2896 110.3959 110.1806 106.7175 119.8353 120.6264 119.5186 117.6909 121.2277 121.08 122.3089 118.9223 118.7673 127.5487 110.2821 122.1537 110.4459 127.9879 121.549 116.7782 121.7641 121.457 107.6639 108.9765 108.964 109.0132 109.0452 113.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 17 17 14 14 14 17 17 15 15 15 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 18 18 18 5 5 5 19 19 19 20 20 20 6 6 30 30 31 31 10 10 13 13 10 10 12 12 11 11 33 33 11 11 34 34 2 2 12 12 3 3 14 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 14 14 17 17 17 15 15 17 17 17 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 4 6 18 12 15 3 36 37 14 16 2 36 37 1 6 18 1 6 18 1 6 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 19 20 10 19 20 10 19 20 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 33 14 33 16 34 16 34 2 15 2 15 15 35 15 35 3 16 3 16 13 35 13 -70.5515 58.786 174.6039 -173.7885 7.6354 -12.3111 -130.4143 105.8232 -7.8252 173.6846 12.3645 130.444 -105.7174 61.9717 -63.8577 173.6657 -57.9582 176.2124 53.7358 -176.5445 57.6261 -64.8505 59.3565 -62.7237 178.8564 178.5221 56.4419 -61.9779 -62.3539 175.5659 57.1461 175.4027 -64.9377 54.5859 54.2109 173.8705 -66.6059 -65.3324 54.3272 173.8508 -71.6269 49.7487 168.7455 50.9145 172.29 -68.7132 170.3092 -68.3153 50.6815 62.4938 -175.9657 -58.9024 -170.8008 -49.2603 67.8029 -49.1139 72.4265 -170.5102 -174.2346 -51.7709 63.6348 63.5969 -173.9395 -58.5337 -52.3826 70.0811 -174.5132 -76.1988 102.1781 162.4803 -19.1429 44.859 -136.7642 178.4784 -1.9491 0.0835 179.656 -178.2149 2.2397 0.167 -179.3784 -178.6187 -0.1964 1.8081 -179.7696 -0.298 179.9979 179.2481 -0.456 0.123 178.7267 -178.5436 0.0601 178.525 -1.77 0.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 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0.24521 0.21754 0.17250 1.17424 0.81423 0.72568 0.69392 0.86757 0.93491 0.91301 0.15132 0.24536 0.20420 1.17423 0.81426 0.72480 0.70153 0.92514 0.87299 0.92223 0.23299 0.14140 0.24182 1.17421 0.81412 0.71947 0.69066 0.86444 0.93640 0.89630 0.06156 0.24728 0.15843 1.17434 0.81393 0.75513 0.36204 0.90099 0.89027 0.81833 -0.13879 -0.22569 0.05997 1.17424 0.81402 0.74376 0.53937 0.89892 0.92183 0.85315 0.14823 0.22253 0.24427 1.17432 0.81405 0.74801 0.53537 0.90612 0.90695 0.82883 0.15323 0.17063 0.19654 1.17426 0.81385 0.77576 0.24940 0.91110 0.81955 0.89325 -0.01362 0.04974 0.14205 1.17424 0.81389 0.77390 0.26503 0.78538 0.96462 0.87978 -0.00716 0.04668 0.16370 1.17428 0.81409 0.74679 0.51819 0.91292 0.90123 0.84411 0.05884 0.14896 0.22262 1.17445 0.81398 0.77258 0.59998 0.85315 0.78128 0.92410 0.07759 0.09134 0.17209 0.52285 0.24744 0.51870 0.24683 0.51950 0.25691 0.51696 0.25782 0.51678 0.27791 0.51348 0.26141 0.51527 0.27947 0.51573 0.27406 0.51268 0.24826 0.51712 0.26470 0.51511 0.26996 0.51418 0.26939 0.51548 0.25687 0.51800 0.27310 0.49942 0.17330 0.51639 0.21748 0.51994 0.23638 0.51640 0.23228 0.52021 0.24494 0.52015 0.24420 -0.4575 -0.8586 1.4910 1.7803 -101.2154 -101.2922 -105.3705 0.1307 4.9913 4.0714 1.4107 1.3338 -2.7445 0.1307 4.9913 4.0714 -140.4137 24.9922 -10.0104 -24.2584 -44.8963 19.6721 -21.6364 -5.9129 11.3679 18.0585 -7295.0287 -805.5770 -522.6385 147.7073 119.7579 21.2970 19.6040 -31.3554 4.1545 -1395.2175 -1374.2767 -222.7051 -1.9315 -22.4203 -13.4081 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 0 216.1479999999999 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932326 0.000000 8.420227 2.400437 0.000000 2.521237 7.997933 8.982490 0.000000 1.485186 7.116501 7.973248 1.570104 0.000000 2.473928 5.644472 6.457294 2.640304 1.544801 0.000000 3.042910 8.323534 9.026439 1.552470 2.577860 3.184494 0.000000 2.935643 9.398932 10.399895 1.552712 2.526227 3.953520 2.532254 0.000000 3.877013 7.605471 8.942293 1.552772 2.556565 3.095623 2.536039 2.525592 0.000000 3.009334 5.075163 5.737203 4.001276 2.570512 1.554395 4.650776 5.080689 4.452587 0.000000 4.359247 3.778181 4.217014 5.198767 3.928094 2.560603 5.600518 6.441407 5.460229 1.522023 0.000000 5.457177 2.525848 3.651974 5.785698 4.709670 3.281265 6.262011 7.104501 5.662081 2.553984 1.429025 0.000000 4.878334 4.182838 3.767736 6.080819 4.808147 3.517440 6.217182 7.301812 6.551600 2.554953 1.418351 2.459904 0.000000 6.678707 1.420881 2.326861 7.026977 6.008716 4.518887 7.333342 8.405029 6.867612 3.816069 2.416609 1.394784 2.776014 0.000000 7.021546 2.324001 1.421548 7.695357 6.611482 5.119389 7.807882 9.072369 7.757622 4.332483 2.810833 2.456108 2.400791 1.411319 0.000000 6.265654 3.646421 2.531654 7.312723 6.133693 4.744854 7.334320 8.612635 7.653026 3.878637 2.489437 2.883678 1.423718 2.449355 1.395291 0.000000 8.951086 1.487169 1.486284 9.214569 8.285518 6.773893 9.403535 10.638620 8.931232 6.114366 4.668714 3.674687 4.645755 2.308268 2.306385 3.674958 0.000000 2.038243 7.279224 8.323299 2.179070 1.108220 2.176454 3.513380 2.672459 2.804228 2.721808 4.186830 4.853858 5.215478 6.227809 6.954611 6.559764 8.518997 0.000000 3.434536 5.179916 6.342331 2.824377 2.187380 1.105896 3.446287 4.235396 2.679874 2.181649 2.831463 3.042597 3.988947 4.265203 5.106003 5.029030 6.435038 2.599041 0.000000 2.716225 5.751038 6.241290 2.961242 2.186508 1.109348 2.926433 4.352073 3.572589 2.184648 2.745998 3.572882 3.319914 4.587259 4.950401 4.445929 6.727760 3.091936 1.775688 0.000000 3.430510 7.516397 8.139844 2.220115 2.848248 2.872224 1.105910 3.515677 2.827014 4.355626 5.038861 5.618438 5.586494 6.564141 6.988650 6.575487 8.532777 3.873684 3.025491 2.340503 0.000000 2.751327 8.890359 9.355920 2.214383 2.867661 3.596267 1.107404 2.766890 3.514621 4.881641 5.871155 6.736278 6.292578 7.788755 8.103984 7.449775 9.882338 3.830227 4.132710 3.212865 1.796874 0.000000 4.049015 9.087435 9.877468 2.192061 3.537030 4.180582 1.105586 2.786279 2.751020 5.687159 6.604018 7.152951 7.249967 8.192505 8.714609 8.312531 10.189111 4.347799 4.263046 3.941343 1.782750 1.777261 0.000000 3.927354 10.140613 11.182659 2.201278 3.503797 4.813803 2.733553 1.106211 2.816802 6.063195 7.356233 7.947387 8.208282 9.210520 9.895084 9.473862 11.390678 3.721984 4.970139 5.096057 3.775940 3.024691 2.528624 0.000000 3.357367 9.462322 10.630110 2.204056 2.810951 4.241730 3.503898 1.106828 2.728877 5.170831 6.593066 7.164258 7.578943 8.519553 9.294459 8.910814 10.765374 2.496132 4.428095 4.872674 4.383484 3.817366 3.771743 1.789356 0.000000 2.522445 9.821754 10.612226 2.199626 2.720266 4.211485 2.835009 1.103580 3.494861 5.176436 6.577817 7.429657 7.276606 8.718147 9.247392 8.630572 10.984913 2.932224 4.741798 4.504318 3.840457 2.621302 3.231184 1.798053 1.785846 0.000000 4.293611 6.794471 8.147190 2.221425 2.925143 2.891314 2.739279 3.504947 1.105030 4.285151 5.017055 5.054693 6.092810 6.143118 7.044985 7.055677 8.095848 3.343500 2.204014 3.210373 2.579498 3.797763 2.997350 3.782090 3.796410 4.376501 0.000000 4.119564 7.482859 9.001673 2.209382 2.732218 3.286356 3.508713 2.851210 1.107308 4.363717 5.433146 5.527657 6.658768 6.799145 7.807428 7.782066 8.877999 2.532714 2.793704 4.039460 3.808220 4.384530 3.805036 3.297756 2.607076 3.821453 1.791675 0.000000 4.689483 8.528330 9.905294 2.191866 3.513252 4.162080 2.847930 2.685734 1.105905 5.551253 6.542664 6.702358 7.606585 7.864635 8.762956 8.680510 9.856894 3.742540 3.740462 4.525840 3.283257 3.831156 2.615301 2.524313 2.924290 3.742253 1.782981 1.785458 0.000000 2.581007 5.917694 6.247777 4.262396 2.731019 2.172734 4.827439 5.135551 5.033847 1.105215 2.170378 3.451620 2.662616 4.576508 4.827478 4.079771 6.811374 2.905990 3.081609 2.565208 4.657773 4.808841 5.915650 6.167794 5.273018 4.993744 5.018737 4.999808 6.095752 0.000000 3.439708 5.214031 6.198611 4.234887 2.825533 2.174070 5.187646 5.144604 4.483294 1.108566 2.170166 2.762444 3.365105 4.106244 4.844042 4.587519 6.368617 2.527648 2.484332 3.087453 5.028096 5.508099 6.160631 6.157294 4.995404 5.329368 4.437079 4.119935 5.576492 1.776313 0.000000 0.991896 7.960308 8.239656 2.767859 2.021857 2.624383 2.746566 3.369897 4.177461 3.296901 4.418613 5.576419 4.720322 6.680816 6.877665 6.036027 8.883193 2.866575 3.619254 2.438491 2.988175 2.239618 3.783979 4.204735 4.023518 2.917470 4.437026 4.634279 4.936481 2.849990 3.978008 0.000000 5.543708 2.832183 4.497918 5.515678 4.564730 3.282522 6.183030 6.787111 5.148176 2.780577 2.204835 1.094364 3.460242 2.172329 3.448839 3.977936 4.211522 4.547910 2.759474 3.818195 5.626313 6.790631 6.994613 7.594377 6.726888 7.245019 4.563635 4.864197 6.156101 3.819263 2.641236 5.798440 0.000000 4.445735 5.277668 4.685796 6.022340 4.708461 3.660553 6.075868 7.115648 6.740334 2.746514 2.171624 3.447753 1.095837 3.871771 3.394452 2.174742 5.681231 5.174200 4.383625 3.362028 5.547678 5.959646 7.145369 8.040412 7.455656 6.928489 6.409924 6.909816 7.776099 2.409148 3.646013 4.203324 4.362464 0.000000 6.874004 4.498877 2.847022 8.090475 6.918582 5.598592 7.982511 9.358078 8.544344 4.758652 3.482898 3.976654 2.204524 3.445395 2.175582 1.092985 4.221285 7.402782 5.978277 5.176802 7.214814 7.984060 8.961150 10.210337 9.718732 9.285231 7.959131 8.736065 9.554030 4.776627 5.522571 6.546653 5.070885 2.526672 0.000000 9.628526 2.118710 2.118408 9.691333 8.898689 7.371009 9.774966 11.164527 9.316813 6.893780 5.472373 4.441627 5.451125 3.118022 3.117048 4.444106 1.101057 9.198598 6.943743 7.242393 8.842046 10.302986 10.481253 11.842879 11.339807 11.563852 8.400947 9.330996 10.172427 7.636980 7.194755 9.502385 4.892208 6.473746 4.905722 0.000000 9.558725 2.122766 2.123035 9.943063 8.923542 7.455333 10.243685 11.310971 9.659914 6.626503 5.210480 4.222957 5.188040 2.944681 2.942929 4.223308 1.106689 9.049858 7.144638 7.511439 9.424795 10.707129 11.062690 12.111357 11.357188 11.640211 8.882012 9.506411 10.612991 7.277275 6.752786 9.563894 4.695037 6.194862 4.705729 1.841419 0.000000 1.1567626 0.1676097 0.1572303 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= 203 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8794 LenP2D= 28376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.733045407810 -769.830540474630 -0.097495066819 -770.071039735095 -0.240499260465 -770.081254657615 -0.010214922520 -770.104179080198 -0.022924422583 -770.105167110918 -0.000988030720 -770.105214010272 -0.000046899353 -770.105222009983 -0.000007999712 -770.105183311248 0.000038698735 -770.105183593325 -0.000000282076 -770.105183705290 -0.000000111966 -770.105183880535 -0.000000175244 -770.105183892867 -0.000000012332 -770.105183893207 -0.000000000340 -770.105183893233 -0.000000000026 -770.105183893262 -0.000000000029 -770.105183893 16 7.676076889674e+02 -4.200049419004e+03 1.460372539003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79987844e-01 -3.37818229e-01 5.86591698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 1 0.009169728 0.019686737 -0.024187004 -0.012380012 -0.018122079 -0.004869333 -0.023175487 -0.000140427 0.008893776 0.007534408 -0.007324609 0.002436925 -0.007375636 -0.013310094 0.013836142 -0.000556662 -0.002776798 0.000532518 -0.003332578 -0.001070919 0.001043065 -0.000175869 0.002300601 -0.001903189 -0.003603296 0.000202827 -0.000348851 0.003076855 0.002525495 -0.008982998 0.028900427 0.008410174 -0.005841514 -0.004694540 -0.012062640 -0.003771800 0.001124703 0.004257540 0.003021766 0.041283070 0.002332415 -0.014498690 0.027967918 0.034559776 0.007502182 -0.002546924 0.012706688 0.008582908 -0.065566389 -0.034928534 0.007154227 0.003335674 -0.001002552 -0.006594837 -0.001559411 -0.006686436 0.001822689 0.000622716 0.002263853 0.008657970 -0.006447247 -0.001039249 0.003886345 0.001662782 0.008057018 -0.000334030 0.004902279 -0.002073730 0.001842316 0.003143831 -0.004189779 0.004882251 0.000710019 -0.002269109 -0.006791145 -0.001117411 0.005424860 -0.002084538 -0.006508829 -0.002169185 0.002868515 0.000138413 -0.003811930 -0.006597846 0.005294970 -0.001288342 0.003009509 0.004790064 0.004778868 0.000110704 0.001533234 -0.004222369 -0.005615875 -0.003671227 0.010259883 0.012705744 0.002454814 -0.004460365 -0.003956738 0.004209297 0.003914543 -0.000518394 -0.004275810 0.004049711 0.003631340 -0.000198183 -0.004400891 0.005858727 -0.004669692 0.001619047 -0.005382835 0.065566389 0.011630365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.129362257567 -770.129420848321 -0.000058590753 -770.129420483305 0.000000365015 -770.129280824819 0.000139658486 -770.129281037448 -0.000000212629 -770.129281100332 -0.000000062885 -770.129281262510 -0.000000162178 -770.129281268624 -0.000000006114 -770.129281268895 -0.000000000271 -770.129281268901 -0.000000000006 -770.129281268868 0.000000000034 -770.129281269 11 7.662862447858e+02 -4.162000914860e+03 1.442315057441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 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0.88525 0.06005 0.25294 0.16098 1.17426 0.81427 0.72250 0.71382 0.91977 0.90961 0.87357 0.24661 0.22791 0.15961 1.17427 0.81424 0.72410 0.70562 0.86464 0.93262 0.90403 0.15426 0.24771 0.20161 1.17427 0.81428 0.72364 0.71379 0.91924 0.86549 0.91632 0.23251 0.14394 0.24281 1.17425 0.81415 0.71878 0.70256 0.85453 0.93741 0.88564 0.06368 0.25896 0.15064 1.17441 0.81399 0.75385 0.40256 0.89003 0.89541 0.78775 -0.12096 -0.29880 0.14073 1.17430 0.81406 0.74337 0.55989 0.88684 0.93167 0.82327 0.13755 0.19527 0.24537 1.17438 0.81408 0.74799 0.56209 0.88972 0.92247 0.80048 0.13434 0.16222 0.23363 1.17439 0.81391 0.77128 0.31952 0.90476 0.78693 0.86955 -0.01874 0.01902 0.16753 1.17438 0.81395 0.77044 0.33163 0.75881 0.96125 0.84371 0.01883 -0.01952 0.18694 1.17433 0.81414 0.74712 0.53462 0.90186 0.91280 0.81705 0.08053 0.11658 0.23243 1.17462 0.81399 0.77689 0.61844 0.79762 0.72049 0.97407 0.06390 0.07098 0.19351 0.51794 0.27360 0.51512 0.25472 0.51286 0.26585 0.51220 0.26433 0.51127 0.28316 0.51010 0.26708 0.51122 0.28416 0.51125 0.28348 0.50831 0.24788 0.51260 0.27220 0.51043 0.27692 0.51040 0.27225 0.51100 0.25122 0.51255 0.28315 0.49057 0.18561 0.51167 0.23270 0.51576 0.24526 0.51138 0.24090 0.51498 0.24612 0.51444 0.25477 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 O O O 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 H -0.443816 -0.270648 -0.265340 0.315210 -0.073918 -0.481706 -0.761933 -0.723089 -0.746291 -0.560594 0.561040 -0.511571 -0.441403 0.191850 0.159564 -0.331469 -0.204496 0.208452 0.230159 0.221283 0.223476 0.205571 0.222823 0.204621 0.205275 0.243809 0.215205 0.212651 0.217353 0.237781 0.204301 0.323816 0.255636 0.238976 0.247721 0.238903 0.230798 0.00000 -5.33902110e-02 -3.90503596e-01 4.42082899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1357 -0.9926 1.1237 1.5054 -99.2802 -101.8560 -104.8853 -0.3894 5.3867 3.9513 2.7269 0.1512 -2.8781 -0.3894 5.3867 3.9513 -142.7022 26.4106 -17.4413 -30.4800 -55.8026 15.1301 -18.0516 -6.8129 8.5840 17.6427 -7340.5690 -925.9049 -478.7920 193.0653 119.5250 -19.1342 57.6014 -25.2573 33.7088 -1410.8181 -1363.5857 -237.7426 12.3462 -2.6915 5.8008 0 -770.1292813 4.018E-9 2.421E-5 2.0274133,0.1123948,-2.1398081,-0.2895288,4.0048685,2.9376625 C01 [X(C14H20O3)] -0.0533902 -0.3905036 0.4420829 @ -0.000011756 -0.000028139 0.000052727 0.000032932 0.000080969 0.000015502 0.000086983 -0.000018997 -0.000030581 -0.000025244 0.000037243 -0.000000192 0.000029278 0.000024336 -0.000054799 0.000017593 -0.000002083 0.000025628 0.000017697 0.000016554 -0.000023918 -0.000019722 0.000013559 -0.000010847 0.000018228 -0.000007929 0.000003595 -0.000010469 -0.000002619 -0.000051377 -0.000034091 -0.000049401 0.000028255 0.000033072 0.000015783 -0.000023696 0.000018392 0.000028185 0.000000628 -0.000092175 -0.000003032 0.000035799 -0.000023708 -0.000087212 -0.000006884 -0.000011849 -0.000010898 -0.000012270 0.000029296 0.000014929 -0.000007572 -0.000006409 -0.000014445 0.000017660 0.000001703 0.000007966 -0.000002930 -0.000007115 0.000003562 0.000004875 0.000002242 0.000001019 0.000015459 -0.000006548 -0.000004542 0.000006804 -0.000004388 -0.000002866 0.000004078 0.000011082 0.000009907 0.000000927 0.000003878 -0.000001331 0.000011175 0.000001984 0.000004856 0.000017109 -0.000001578 0.000012720 0.000000264 -0.000001336 0.000003992 0.000008063 -0.000001813 0.000003690 -0.000003452 0.000007109 -0.000007957 -0.000000818 -0.000006159 0.000009292 0.000007900 0.000006440 -0.000002370 -0.000024129 0.000006062 0.000005800 0.000001315 -0.000014225 -0.000005974 0.000001655 -0.000003115 -0.000004405 -0.000000484 -0.000020671 -0.000016318 -0.000008037 -0.000021600 -0.000023844 0.000002569 216.1479999999999 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129215 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21667.inp" -scrdir="/scratch/" chk=000129215-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 000129215 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000186 0.000061 0.082095 0.028330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.2703376643 210 488 210 64 64 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 37 37 37 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 0 216.1479999999999 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932326 0.000000 8.420226 2.400437 0.000000 2.521237 7.997932 8.982489 0.000000 1.485186 7.116501 7.973248 1.570104 0.000000 2.473928 5.644471 6.457294 2.640304 1.544801 0.000000 3.042910 8.323534 9.026439 1.552471 2.577860 3.184494 0.000000 2.935643 9.398932 10.399894 1.552712 2.526227 3.953520 2.532254 0.000000 3.877012 7.605470 8.942292 1.552772 2.556565 3.095622 2.536039 2.525592 0.000000 3.009334 5.075163 5.737203 4.001276 2.570512 1.554396 4.650777 5.080689 4.452587 0.000000 4.359246 3.778181 4.217014 5.198766 3.928094 2.560603 5.600518 6.441406 5.460228 1.522022 0.000000 5.457177 2.525848 3.651974 5.785698 4.709670 3.281265 6.262011 7.104501 5.662080 2.553984 1.429025 0.000000 4.878335 4.182838 3.767736 6.080820 4.808147 3.517440 6.217182 7.301812 6.551600 2.554953 1.418352 2.459904 0.000000 6.678707 1.420880 2.326860 7.026977 6.008716 4.518888 7.333342 8.405029 6.867612 3.816070 2.416610 1.394784 2.776015 0.000000 7.021545 2.324001 1.421548 7.695356 6.611482 5.119388 7.807881 9.072368 7.757621 4.332483 2.810833 2.456108 2.400791 1.411319 0.000000 6.265654 3.646421 2.531654 7.312722 6.133693 4.744854 7.334321 8.612634 7.653026 3.878637 2.489437 2.883678 1.423718 2.449355 1.395291 0.000000 8.951086 1.487169 1.486284 9.214569 8.285518 6.773893 9.403536 10.638620 8.931232 6.114366 4.668715 3.674687 4.645754 2.308268 2.306385 3.674958 0.000000 2.038242 7.279223 8.323298 2.179070 1.108221 2.176453 3.513380 2.672459 2.804228 2.721807 4.186830 4.853858 5.215478 6.227809 6.954611 6.559763 8.518997 0.000000 3.434536 5.179916 6.342331 2.824376 2.187380 1.105896 3.446287 4.235396 2.679874 2.181649 2.831463 3.042597 3.988947 4.265204 5.106003 5.029030 6.435038 2.599041 0.000000 2.716224 5.751038 6.241290 2.961242 2.186508 1.109348 2.926433 4.352073 3.572589 2.184648 2.745998 3.572882 3.319914 4.587260 4.950401 4.445929 6.727760 3.091936 1.775688 0.000000 3.430510 7.516397 8.139843 2.220115 2.848248 2.872223 1.105910 3.515677 2.827013 4.355626 5.038860 5.618437 5.586494 6.564141 6.988649 6.575487 8.532777 3.873684 3.025490 2.340503 0.000000 2.751327 8.890358 9.355920 2.214384 2.867660 3.596267 1.107404 2.766890 3.514621 4.881642 5.871154 6.736277 6.292578 7.788755 8.103983 7.449775 9.882337 3.830227 4.132710 3.212865 1.796874 0.000000 4.049015 9.087434 9.877467 2.192061 3.537029 4.180582 1.105585 2.786279 2.751020 5.687159 6.604017 7.152950 7.249967 8.192505 8.714609 8.312531 10.189111 4.347799 4.263045 3.941342 1.782750 1.777261 0.000000 3.927354 10.140613 11.182659 2.201278 3.503797 4.813803 2.733553 1.106211 2.816803 6.063195 7.356233 7.947387 8.208282 9.210520 9.895083 9.473861 11.390679 3.721984 4.970138 5.096057 3.775940 3.024691 2.528623 0.000000 3.357367 9.462322 10.630110 2.204056 2.810951 4.241731 3.503898 1.106828 2.728878 5.170831 6.593066 7.164258 7.578944 8.519554 9.294459 8.910814 10.765374 2.496132 4.428095 4.872675 4.383485 3.817367 3.771743 1.789356 0.000000 2.522445 9.821754 10.612225 2.199626 2.720267 4.211485 2.835009 1.103581 3.494862 5.176437 6.577817 7.429657 7.276606 8.718148 9.247392 8.630573 10.984914 2.932225 4.741798 4.504318 3.840458 2.621303 3.231184 1.798053 1.785846 0.000000 4.293611 6.794470 8.147190 2.221425 2.925143 2.891313 2.739279 3.504946 1.105030 4.285151 5.017055 5.054693 6.092810 6.143118 7.044985 7.055677 8.095849 3.343500 2.204014 3.210373 2.579497 3.797762 2.997350 3.782090 3.796410 4.376501 0.000000 4.119564 7.482858 9.001672 2.209382 2.732219 3.286356 3.508713 2.851210 1.107309 4.363717 5.433145 5.527656 6.658769 6.799145 7.807427 7.782066 8.877999 2.532714 2.793704 4.039460 3.808220 4.384530 3.805037 3.297757 2.607076 3.821454 1.791675 0.000000 4.689483 8.528329 9.905293 2.191866 3.513251 4.162079 2.847930 2.685734 1.105905 5.551253 6.542664 6.702357 7.606585 7.864635 8.762955 8.680509 9.856894 3.742540 3.740461 4.525840 3.283256 3.831156 2.615302 2.524313 2.924290 3.742253 1.782980 1.785458 0.000000 2.581007 5.917694 6.247777 4.262396 2.731019 2.172734 4.827440 5.135551 5.033847 1.105216 2.170378 3.451620 2.662617 4.576508 4.827478 4.079770 6.811374 2.905989 3.081609 2.565208 4.657773 4.808841 5.915650 6.167794 5.273018 4.993744 5.018737 4.999808 6.095752 0.000000 3.439708 5.214031 6.198611 4.234887 2.825533 2.174070 5.187646 5.144604 4.483294 1.108566 2.170166 2.762444 3.365105 4.106245 4.844042 4.587519 6.368618 2.527648 2.484332 3.087452 5.028096 5.508098 6.160631 6.157294 4.995404 5.329368 4.437079 4.119934 5.576492 1.776313 0.000000 0.991896 7.960308 8.239655 2.767859 2.021856 2.624383 2.746566 3.369897 4.177461 3.296902 4.418613 5.576419 4.720322 6.680817 6.877665 6.036027 8.883193 2.866575 3.619254 2.438491 2.988175 2.239618 3.783979 4.204735 4.023518 2.917470 4.437026 4.634279 4.936480 2.849991 3.978008 0.000000 5.543709 2.832182 4.497918 5.515678 4.564731 3.282523 6.183030 6.787112 5.148176 2.780578 2.204836 1.094364 3.460243 2.172329 3.448839 3.977936 4.211522 4.547910 2.759475 3.818195 5.626313 6.790631 6.994613 7.594378 6.726889 7.245020 4.563635 4.864197 6.156101 3.819264 2.641237 5.798440 0.000000 4.445735 5.277668 4.685796 6.022341 4.708461 3.660553 6.075868 7.115648 6.740334 2.746514 2.171624 3.447753 1.095837 3.871771 3.394451 2.174742 5.681232 5.174199 4.383626 3.362028 5.547679 5.959646 7.145369 8.040412 7.455656 6.928489 6.409924 6.909816 7.776099 2.409148 3.646013 4.203324 4.362464 0.000000 6.874004 4.498877 2.847022 8.090475 6.918582 5.598592 7.982511 9.358078 8.544343 4.758652 3.482898 3.976654 2.204523 3.445396 2.175582 1.092985 4.221285 7.402781 5.978277 5.176802 7.214814 7.984060 8.961150 10.210337 9.718732 9.285231 7.959131 8.736064 9.554030 4.776626 5.522571 6.546653 5.070885 2.526672 0.000000 9.628526 2.118711 2.118409 9.691334 8.898689 7.371010 9.774966 11.164527 9.316813 6.893780 5.472374 4.441628 5.451125 3.118022 3.117049 4.444106 1.101057 9.198598 6.943744 7.242393 8.842046 10.302986 10.481253 11.842879 11.339808 11.563853 8.400948 9.330996 10.172427 7.636981 7.194756 9.502386 4.892208 6.473747 4.905723 0.000000 9.558725 2.122766 2.123035 9.943062 8.923543 7.455333 10.243685 11.310971 9.659914 6.626503 5.210481 4.222958 5.188040 2.944681 2.942929 4.223308 1.106689 9.049858 7.144638 7.511439 9.424794 10.707129 11.062690 12.111357 11.357188 11.640211 8.882011 9.506411 10.612990 7.277275 6.752786 9.563894 4.695037 6.194863 4.705729 1.841419 0.000000 C14H20O3 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 0 216.1479999999999 AuxInfo=1/0/N:7,8,9,13,10,16,6,12,17,11,15,14,5,4,1,3,2/E:(1,2,3)/CRV:4.3,6.3,8.3,10.3,11.3,12.3/rA:37OOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s4;s6;s10;s11;s11;s2s12;s3s14;s13s15;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s12;s13;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1567625 0.1676097 0.1572304 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= 10153 NPrTT= 51138 LenC2= 8794 LenP2D= 28376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.784305344380 -769.866944913799 -0.082639569420 -770.093464508907 -0.226519595108 -770.104930251935 -0.011465743028 -770.128090919563 -0.023160667628 -770.129303090787 -0.001212171224 -770.129380406071 -0.000077315284 -770.129388981050 -0.000008574979 -770.129256430313 0.000132550737 -770.129256121957 0.000000308356 -770.129256821258 -0.000000699300 -770.129256914386 -0.000000093128 -770.129256920986 -0.000000006600 -770.129256921318 -0.000000000332 -770.129256921338 -0.000000000020 -770.129256921348 -0.000000000010 -770.129256921 16 7.662864105977e+02 -4.162001252339e+03 1.442315247156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140817. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.95D+02 9.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.06D+02 2.31D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 5.90D-01 9.53D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.85D-04 2.19D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.73D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.56D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 6.39D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.981 12.423 151.590 13.722 -10.099 116.874 324.640 30.261 296.257 40.824 -34.925 204.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2342.600S Wed Jul 5 22:41:01 2017 -18.80895 -18.80822 -18.75359 -10.01628 -9.96776 -9.96620 -9.94487 -9.91559 -9.91418 -9.91370 -9.91074 -9.90530 -9.89661 -9.89595 -9.88609 -9.88439 -9.87394 -1.02569 -0.94208 -0.92067 -0.78707 -0.74207 -0.71930 -0.68673 -0.67598 -0.62733 -0.61840 -0.61159 -0.59585 -0.56304 -0.55529 -0.53062 -0.48836 -0.46672 -0.46202 -0.45979 -0.43962 -0.42839 -0.41469 -0.40289 -0.39953 -0.39484 -0.38609 -0.37882 -0.36207 -0.35530 -0.34663 -0.33875 -0.33220 -0.32860 -0.32197 -0.32141 -0.31796 -0.31093 -0.30649 -0.29618 -0.29311 -0.28403 -0.28100 -0.26578 -0.25867 -0.21994 -0.21328 -0.18108 -0.03820 -0.02615 0.02854 0.03984 0.05314 0.06779 0.08113 0.09592 0.09675 0.10248 0.10503 0.11216 0.11360 0.11917 0.12448 0.12622 0.13889 0.14384 0.15210 0.15767 0.15950 0.16637 0.17429 0.17671 0.17952 0.18113 0.19139 0.19950 0.20391 0.20729 0.21103 0.21495 0.22428 0.22667 0.23170 0.23688 0.24688 0.25200 0.26333 0.27518 0.28126 0.28831 0.29503 0.29976 0.30913 0.31540 0.31627 0.32807 0.33315 0.34233 0.34588 0.36030 0.36391 0.37543 0.37870 0.38152 0.38656 0.39422 0.40212 0.40705 0.41345 0.41667 0.42776 0.43337 0.43595 0.45437 0.47088 0.48740 0.49754 0.50708 0.50969 0.51796 0.52583 0.54044 0.56922 0.58442 0.60655 0.61952 0.63548 0.65183 0.66634 0.69281 0.71888 0.73528 0.75886 0.77729 0.79167 0.81107 0.82450 0.82959 0.83326 0.84544 0.88719 0.89952 0.92701 0.94652 0.95302 0.96288 0.96365 0.97318 1.01716 1.02052 1.02749 1.03938 1.05364 1.06420 1.07271 1.08310 1.10593 1.11254 1.11616 1.13737 1.15127 1.15850 1.16572 1.19394 1.19840 1.22409 1.26914 1.27344 1.29371 1.31537 1.34326 1.37186 1.41533 1.49039 1.69896 1.74169 1.75302 22.30559 22.45682 22.47783 22.53397 22.56525 22.59387 22.63082 22.64154 22.65015 22.67263 22.68843 22.68962 22.70310 22.77851 41.52269 41.53093 41.54467 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 O O O 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 H -0.443800 -0.270677 -0.265355 0.315896 -0.074438 -0.481299 -0.761876 -0.723231 -0.746533 -0.560759 0.561171 -0.511559 -0.441544 0.191873 0.159498 -0.331401 -0.204444 0.208495 0.230060 0.221218 0.223399 0.205555 0.222783 0.204634 0.205292 0.243831 0.215204 0.212648 0.217361 0.237787 0.204351 0.323829 0.255644 0.238997 0.247709 0.238896 0.230782 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 O O O C C C C C C C C C C C C C C -0.119971 -0.270677 -0.265355 0.315896 0.134057 -0.030022 -0.110138 -0.069475 -0.101319 -0.118621 0.561171 -0.255915 -0.202546 0.191873 0.159498 -0.083692 0.265235 0.00000 5.79371000e-02 4.43929919e-01 3.87660713e-01 2.12981142e+02 1.24227225e+01 1.51590158e+02 1.37220848e+01 -1.00987372e+01 1.16873594e+02 -8.2865 0.0004 0.0005 0.0007 2.1364 5.9316 15.3501 26.3711 42.4066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6951 26.2429 42.3699 72.3821 80.3957 89.4483 143.6682 174.9636 206.4903 218.1289 235.2714 244.3760 260.8615 275.0920 278.8918 314.2649 323.7307 340.8161 369.2809 375.7859 413.7249 427.8940 449.4385 472.5380 521.7529 540.5813 593.9057 625.8335 676.1535 718.3310 726.7206 767.4788 771.3287 780.9633 817.9020 838.0342 856.0251 874.6510 911.8302 920.4363 924.9848 931.5991 934.6968 942.6662 974.3355 996.3887 1003.6224 1021.0066 1040.9664 1056.6174 1071.2159 1077.3666 1111.5761 1126.3899 1134.4801 1181.7284 1183.6436 1220.1317 1242.4180 1245.9817 1248.1800 1269.7872 1275.8923 1292.4369 1321.3105 1345.5753 1360.0190 1363.3687 1370.4798 1374.8771 1396.2645 1400.8406 1439.1648 1457.5713 1458.6919 1464.9462 1470.6550 1474.8420 1481.2950 1481.9446 1486.0802 1488.5620 1497.0701 1611.3993 1629.8464 2965.2190 2968.4746 2972.5945 2975.3513 2982.9361 2996.2152 3004.1191 3035.6932 3056.2645 3059.5938 3060.5234 3064.5328 3068.8007 3072.7134 3091.0535 3102.9299 3136.1821 3157.2723 3178.6716 3543.8154 4.0799 3.5496 4.2866 2.7908 3.0695 2.5702 3.9632 4.6873 1.1579 4.0831 1.5877 1.0734 2.5252 2.1430 2.5692 1.9390 1.7039 2.1771 2.9151 2.4149 3.4182 3.1756 3.0292 3.9341 3.7302 2.6878 5.5667 4.2909 9.1071 4.2344 4.5243 3.9926 1.6250 3.1396 1.4356 8.3940 2.4765 1.5449 3.5562 1.8858 1.6393 1.4395 1.5853 1.3455 5.3441 1.8170 1.6959 1.5334 2.5970 3.6211 1.4942 2.4836 1.2856 1.0606 1.2479 1.7039 1.7323 2.3064 1.8245 2.1823 3.5840 1.4171 1.7985 1.2537 1.4176 1.5020 1.1787 1.2660 1.2056 1.2032 3.8745 1.2107 4.6303 1.0910 1.0579 1.0523 1.0743 2.0990 1.0914 1.0607 1.3236 1.0546 1.0613 7.8501 8.3390 1.0366 1.0368 1.0564 1.0415 1.0630 1.0607 1.0835 1.0956 1.0993 1.1009 1.0990 1.0995 1.0983 1.0986 1.0987 1.1104 1.0899 1.0928 1.0955 1.0654 0.0005 0.0014 0.0045 0.0086 0.0117 0.0121 0.0482 0.0845 0.0291 0.1145 0.0518 0.0378 0.1012 0.0955 0.1177 0.1128 0.1052 0.1490 0.2342 0.2009 0.3447 0.3426 0.3605 0.5176 0.5983 0.4628 1.1569 0.9902 2.4531 1.2873 1.4078 1.3856 0.5696 1.1282 0.5658 3.4733 1.0692 0.6963 1.7421 0.9413 0.8264 0.7361 0.8160 0.7045 2.9891 1.0628 1.0064 0.9418 1.6580 2.3819 1.0102 1.6985 0.9359 0.7928 0.9463 1.4019 1.4299 2.0230 1.6593 1.9961 3.2898 1.3462 1.7250 1.2338 1.4582 1.6023 1.2846 1.3864 1.3341 1.3400 4.4505 1.3998 5.6504 1.3657 1.3263 1.3306 1.3689 2.6901 1.4110 1.3725 1.7222 1.3768 1.4015 12.0097 13.0514 5.3702 5.3831 5.4997 5.4325 5.5729 5.6104 5.7613 5.9486 6.0496 6.0722 6.0652 6.0836 6.0941 6.1111 6.1851 6.2992 6.3159 6.4182 6.5218 7.8834 0.2616 0.0885 0.6342 6.7360 9.5373 0.3217 1.4253 1.0096 1.9560 0.0651 4.9235 3.0616 3.1917 6.1296 1.0047 55.9824 102.3402 10.4066 4.9047 3.2212 5.2010 3.3795 4.4003 23.5477 2.7954 1.7536 2.0374 12.2759 0.6167 2.4477 6.9182 5.3306 9.2080 6.9848 37.1993 35.0551 14.6398 15.1239 26.9426 11.0783 1.9503 0.5234 4.0237 1.4965 152.2246 4.6468 9.4655 31.4550 3.6992 7.0633 5.4011 26.6234 14.6934 0.2224 15.5738 47.1036 8.5598 7.8990 42.8421 55.8118 97.8778 9.1519 9.7385 0.8938 4.7519 6.4301 18.2427 0.5614 25.5207 33.4274 12.0671 16.0900 43.5502 1.3572 2.6950 1.9042 11.4690 124.8833 7.3636 9.6600 28.5220 11.0646 29.4563 5.7542 1.4281 37.3222 20.7443 7.7073 27.0981 33.0558 133.3706 31.7946 7.6243 19.3693 29.1795 4.6348 46.6609 59.4949 81.4769 25.1963 32.7769 10.9925 4.7189 5.3719 4.2462 8 8 8 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 1 -0.01 -0.02 0.12 -0.09 0.06 0.17 0.03 -0.03 -0.08 0.01 0.03 -0.03 0.00 -0.03 0.03 0.00 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