Gaussian 09 GINC-KIMIK2069 CBGUSER 000103425 EM64L-G09RevD.01 29-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,8,12,7,13,10,9,5,4,14,6,11,3,1,2/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,16.1/rA:38OO1CCCC3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s6;s1s2s3;s10;s12;s13;s14;s14;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s10;s12;s12;s13;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19286.inp" -scrdir="/scratch/" chk=000103425.chk nprocshared=4 mem=3GB #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 000103425 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 11 32 11 4 5 8 11 6 17 18 7 19 20 9 10 9 21 22 23 24 25 26 12 27 28 13 29 30 14 31 15 16 33 34 35 36 37 38 1.3554 0.9809 1.222 1.5445 1.5366 1.5344 1.511 1.5114 1.0975 1.0987 1.5318 1.0992 1.097 1.3437 1.5005 1.4982 1.0963 1.0965 1.0959 1.0961 1.0964 1.087 1.5255 1.0984 1.0978 1.5032 1.0976 1.0963 1.3464 1.0891 1.5025 1.5055 1.0946 1.0949 1.0947 1.0918 1.0953 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 8 3 3 3 6 6 17 3 3 3 7 7 19 4 4 9 5 5 5 9 9 21 3 3 3 23 23 24 6 6 7 6 6 6 12 12 27 1 1 2 10 10 10 13 13 29 12 12 14 13 13 15 14 14 14 33 33 34 14 14 14 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 32 5 8 11 8 11 11 6 17 18 17 18 18 7 19 20 19 20 20 9 10 10 9 21 22 21 22 22 23 24 25 24 25 25 7 26 26 12 27 28 27 28 28 2 3 3 13 29 30 29 30 30 14 31 31 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 111.9282 110.7174 109.8753 110.2914 110.2281 108.9424 106.7015 114.5175 109.8562 109.4182 109.597 106.9238 106.1617 112.5825 108.7461 112.1421 108.266 109.021 105.7896 122.141 116.0536 121.8051 113.6147 108.7604 109.929 109.1658 108.4192 106.7235 111.0431 112.2211 111.1495 107.1011 107.734 107.3639 123.8114 119.661 116.5276 111.5306 109.2938 109.8297 110.0551 110.5609 105.384 124.2685 110.6781 125.0533 110.8784 110.1226 111.4688 108.1161 110.8092 105.2466 127.7152 114.685 117.5976 125.0751 120.4622 114.4601 110.4484 111.5905 110.3902 107.8032 108.7038 107.7979 114.7931 109.8312 109.7739 107.4967 106.6297 108.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 8 8 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 4 4 10 10 4 4 4 9 9 9 5 5 21 21 22 22 6 6 6 27 27 27 28 28 28 10 10 29 29 30 30 12 12 31 31 13 13 13 16 16 16 13 13 13 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 3 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 9 10 9 10 9 10 9 21 22 9 21 22 9 21 22 7 26 7 26 12 27 28 12 27 28 6 26 6 26 6 26 13 29 30 13 29 30 13 29 30 14 31 14 31 14 31 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 -0.0005 179.8753 -40.842 -164.6665 79.1596 -162.8342 73.3413 -42.8326 79.8129 -44.0116 -160.1855 55.2084 -64.7665 178.5972 176.9936 57.0187 -59.6176 -66.245 173.7801 57.1439 57.5065 177.3424 -62.4121 -64.7765 55.0594 175.3049 177.0754 -63.0887 57.1568 -179.8761 -0.0014 -58.1636 121.7111 60.8247 -119.3006 13.4187 -166.7862 137.3816 -42.8233 -107.9624 71.8327 -41.2756 -163.0724 80.4143 78.9763 -42.8204 -159.3337 -166.3861 71.8171 -44.6962 1.2419 -178.7856 -178.5415 1.431 88.1281 -149.9544 -34.8019 -92.0761 29.8414 144.9939 12.9376 -167.0357 134.5086 -45.4647 -109.589 70.4377 175.4485 -64.9355 51.4909 53.9718 173.5878 -69.9858 -62.04 57.576 174.0023 -86.1581 93.2892 153.0314 -27.5214 38.1756 -142.3772 -179.9988 0.6251 0.5679 -178.8082 -119.1986 0.7013 120.5555 60.2106 -179.8895 -60.0353 4.8731 -116.3679 124.9431 -174.566 64.193 -54.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8871 LenP2D= 28864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.31D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00151 0.00307 0.00344 0.00508 0.00568 0.00580 0.00683 0.00739 0.01190 0.01289 0.01306 0.01577 0.01689 0.02271 0.02837 0.02909 0.03370 0.04096 0.04216 0.04280 0.04407 0.04482 0.04976 0.05291 0.05455 0.05502 0.05548 0.05613 0.05686 0.05794 0.06706 0.06952 0.07072 0.07256 0.07312 0.07995 0.08153 0.08967 0.09329 0.09418 0.09578 0.09881 0.11958 0.12784 0.12910 0.13619 0.15203 0.15893 0.15991 0.15997 0.16001 0.16002 0.16003 0.16046 0.16058 0.16069 0.16159 0.16241 0.16490 0.19326 0.21359 0.21884 0.22284 0.23179 0.23977 0.24521 0.25101 0.26235 0.26897 0.27441 0.27558 0.28575 0.29000 0.29749 0.30965 0.31896 0.31956 0.32207 0.32263 0.33345 0.33563 0.33802 0.33860 0.33879 0.33923 0.33996 0.34032 0.34060 0.34096 0.34109 0.34134 0.34147 0.34186 0.34214 0.34240 0.34264 0.34291 0.34547 0.34812 0.35088 0.35559 0.36189 0.47728 0.51794 0.54528 0.56943 0.92776 RFO step: Lambda=-6.47550522D-08. 1 2 0.00132428 0.00000088 0.00000049 0.00000023 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 A70 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 2.65965 1.88171 2.36433 2.93116 2.93988 2.94500 2.90152 2.88315 2.09133 2.09853 2.91957 2.09387 2.08640 2.57318 2.87315 2.86907 2.09463 2.09885 2.08886 2.08647 2.08882 2.07872 2.95743 2.09049 2.09888 2.86131 2.09597 2.08678 2.57956 2.08433 2.87542 2.87055 2.09520 2.08644 2.09509 2.08213 2.09487 2.09472 1.89544 1.90941 1.92763 1.90132 1.92023 1.94802 1.85680 1.98803 1.90536 1.89250 1.91248 1.90579 1.85492 1.96138 1.86480 1.92057 1.90843 1.92581 1.88010 2.12450 2.02643 2.13212 1.95945 1.91040 1.91591 1.91741 1.91458 1.84246 1.90810 1.93903 1.94082 1.89087 1.88766 1.89599 2.16743 2.07566 2.03998 1.96744 1.92983 1.91675 1.89386 1.88920 1.86336 2.10660 1.95704 2.21797 1.95438 1.89683 1.89493 1.91226 1.95302 1.84868 2.24148 1.99702 2.04462 2.10820 2.17634 1.99862 1.93887 1.95124 1.93813 1.88686 1.85955 1.88566 1.97358 1.93036 1.93016 1.88157 1.88452 1.85913 0.00437 -3.08097 -0.78329 -2.92705 1.34232 -2.89937 1.24005 -0.77376 1.35047 -0.79329 -2.80710 1.03098 -1.06222 -3.09865 -3.13165 1.05833 -0.97810 -1.07457 3.11541 1.07898 1.11121 -3.08600 -0.97190 -0.99844 1.08754 -3.08155 -3.11115 -1.02518 1.08892 -2.82953 0.37269 -0.71926 2.48296 1.37555 -1.70542 0.29537 -2.82880 2.43523 -0.68895 -1.82287 1.33614 -0.75154 -2.88565 1.38288 1.31615 -0.81797 -2.83262 -2.90216 1.24691 -0.76775 -0.00830 -3.13273 3.11482 -0.00960 1.36357 -2.79631 -0.74445 -1.76053 0.36278 2.41464 0.23904 -2.91940 2.36918 -0.78926 -1.89612 1.22862 -2.99499 -0.88010 1.12313 1.14465 -3.02366 -1.02043 -0.87130 1.24358 -3.03637 -2.04947 1.07853 2.12776 -1.02742 0.08276 -3.07243 3.13733 -0.01134 0.00964 -3.13903 -2.11734 -0.00784 2.09962 1.03065 3.14015 -1.03558 0.03966 -2.07247 2.15546 -3.10861 1.06244 -0.99282 0.00000 0.00004 0.00007 0.00001 -0.00004 0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00012 0.00007 0.00009 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00006 0.00012 -0.00011 -0.00010 -0.00001 0.00004 0.00003 0.00004 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 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0.00008 -0.00011 0.00005 -0.00005 0.00001 -0.00005 0.00004 0.00006 -0.00001 -0.00009 -0.00024 0.00015 0.00020 0.00016 0.00005 0.00010 0.00006 -0.00007 -0.00002 -0.00006 0.00008 0.00010 0.00005 0.00019 0.00021 0.00016 0.00018 0.00020 0.00015 0.00000 0.00004 0.00006 -0.00008 -0.00005 -0.00003 0.00009 0.00012 0.00014 0.00006 -0.00010 -0.00004 -0.00019 -0.00006 -0.00021 -0.00028 0.00010 -0.00029 0.00009 -0.00029 0.00010 -0.00017 -0.00012 -0.00015 -0.00014 -0.00009 -0.00012 -0.00012 -0.00008 -0.00010 0.00016 0.00029 -0.00025 -0.00012 -0.00066 -0.00064 -0.00070 -0.00027 -0.00026 -0.00031 0.00006 -0.00006 0.00000 -0.00013 0.00002 -0.00010 -0.00011 -0.00005 -0.00007 -0.00009 -0.00003 -0.00005 -0.00012 -0.00006 -0.00008 -0.00004 0.00019 -0.00012 0.00011 -0.00004 0.00019 -0.00004 0.00031 -0.00027 0.00008 0.00177 0.00180 0.00191 0.00145 0.00149 0.00159 0.00061 0.00058 0.00062 0.00094 0.00091 0.00095 0.00000 0.00006 0.00005 0.00001 -0.00019 0.00012 0.00018 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00010 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00009 -0.00003 0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00009 -0.00007 -0.00004 -0.00010 0.00001 0.00004 -0.00002 0.00005 0.00003 -0.00005 0.00008 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00005 0.00002 -0.00002 0.00003 -0.00005 -0.00010 -0.00007 0.00010 0.00004 0.00010 0.00004 0.00001 -0.00005 0.00000 -0.00003 -0.00007 0.00008 0.00004 -0.00003 -0.00009 0.00013 -0.00004 0.00012 0.00002 0.00002 -0.00010 -0.00008 0.00002 -0.00007 0.00000 0.00008 -0.00003 0.00006 -0.00003 -0.00011 -0.00001 0.00007 0.00011 -0.00011 0.00005 -0.00004 -0.00006 -0.00005 0.00005 0.00007 0.00003 -0.00004 -0.00016 -0.00024 -0.00015 -0.00022 -0.00037 -0.00029 -0.00035 -0.00034 -0.00025 -0.00032 0.00022 0.00022 0.00016 0.00031 0.00032 0.00025 0.00028 0.00028 0.00021 -0.00015 -0.00012 -0.00012 -0.00023 -0.00020 -0.00020 -0.00017 -0.00014 -0.00014 0.00094 0.00081 0.00088 0.00076 0.00093 0.00081 -0.00003 0.00025 -0.00010 0.00018 -0.00004 0.00023 0.00007 0.00010 0.00006 0.00013 0.00015 0.00011 0.00011 0.00014 0.00010 0.00029 0.00020 -0.00001 -0.00009 -0.00078 -0.00069 -0.00078 -0.00050 -0.00041 -0.00051 -0.00032 -0.00024 -0.00039 -0.00030 -0.00035 -0.00026 -0.00009 -0.00013 -0.00008 -0.00012 -0.00015 -0.00011 -0.00014 -0.00018 -0.00014 -0.00123 -0.00087 -0.00126 -0.00090 -0.00117 -0.00082 -0.00006 0.00035 -0.00042 -0.00001 0.00173 0.00179 0.00190 0.00136 0.00142 0.00153 0.00025 0.00025 0.00029 0.00064 0.00064 0.00067 2.65965 1.88177 2.36437 2.93117 2.93969 2.94512 2.90169 2.88314 2.09133 2.09855 2.91960 2.09387 2.08640 2.57316 2.87315 2.86904 2.09463 2.09884 2.08885 2.08644 2.08879 2.07872 2.95733 2.09048 2.09890 2.86131 2.09601 2.08680 2.57950 2.08433 2.87551 2.87052 2.09524 2.08641 2.09510 2.08213 2.09488 2.09469 1.89545 1.90941 1.92765 1.90131 1.92032 1.94794 1.85676 1.98792 1.90537 1.89254 1.91247 1.90583 1.85495 1.96133 1.86488 1.92059 1.90841 1.92577 1.88012 2.12448 2.02643 2.13214 1.95942 1.91036 1.91596 1.91743 1.91457 1.84249 1.90804 1.93892 1.94075 1.89097 1.88770 1.89608 2.16747 2.07566 2.03993 1.96744 1.92980 1.91668 1.89394 1.88924 1.86333 2.10652 1.95717 2.21792 1.95450 1.89685 1.89495 1.91216 1.95294 1.84870 2.24140 1.99701 2.04470 2.10817 2.17641 1.99859 1.93876 1.95123 1.93820 1.88697 1.85943 1.88571 1.97355 1.93030 1.93012 1.88162 1.88460 1.85916 0.00433 -3.08113 -0.78353 -2.92720 1.34210 -2.89975 1.23977 -0.77412 1.35014 -0.79354 -2.80742 1.03119 -1.06200 -3.09850 -3.13134 1.05865 -0.97785 -1.07430 3.11570 1.07920 1.11106 -3.08612 -0.97202 -0.99867 1.08733 -3.08175 -3.11132 -1.02532 1.08878 -2.82860 0.37350 -0.71838 2.48373 1.37648 -1.70461 0.29535 -2.82855 2.43513 -0.68877 -1.82291 1.33637 -0.75146 -2.88555 1.38294 1.31628 -0.81781 -2.83251 -2.90205 1.24705 -0.76765 -0.00801 -3.13252 3.11481 -0.00970 1.36279 -2.79700 -0.74523 -1.76103 0.36236 2.41414 0.23872 -2.91963 2.36879 -0.78956 -1.89647 1.22836 -2.99508 -0.88023 1.12304 1.14453 -3.02381 -1.02053 -0.87145 1.24340 -3.03651 -2.05070 1.07766 2.12651 -1.02832 0.08158 -3.07324 3.13727 -0.01099 0.00922 -3.13904 -2.11561 -0.00605 2.10152 1.03201 3.14157 -1.03405 0.03991 -2.07221 2.15574 -3.10798 1.06309 -0.99215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.006801 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512467e-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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 11 32 11 4 5 8 11 6 17 18 7 19 20 9 10 9 21 22 23 24 25 26 12 27 28 13 29 30 14 31 15 16 33 34 35 36 37 38 1.4074 0.9958 1.2511 1.5511 1.5557 1.5584 1.5354 1.5257 1.1067 1.1105 1.545 1.108 1.1041 1.3617 1.5204 1.5182 1.1084 1.1107 1.1054 1.1041 1.1054 1.1 1.565 1.1062 1.1107 1.5141 1.1091 1.1043 1.365 1.103 1.5216 1.519 1.1087 1.1041 1.1087 1.1018 1.1086 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 8 3 3 3 6 6 17 3 3 3 7 7 19 4 4 9 5 5 5 9 9 21 3 3 3 23 23 24 6 6 7 6 6 6 12 12 27 1 1 2 10 10 10 13 13 29 12 12 14 13 13 15 14 14 14 33 33 34 14 14 14 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 32 5 8 11 8 11 11 6 17 18 17 18 18 7 19 20 19 20 20 9 10 10 9 21 22 21 22 22 23 24 25 24 25 25 7 26 26 12 27 28 27 28 28 2 3 3 13 29 30 29 30 30 14 31 31 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 108.6009 109.4012 110.4448 108.9376 110.0209 111.6131 106.387 113.9057 109.1689 108.4322 109.5772 109.1935 106.2788 112.379 106.8451 110.0406 109.345 110.3405 107.722 121.7247 116.1061 122.1614 112.2681 109.4581 109.7736 109.8594 109.6976 105.5651 109.3259 111.098 111.2008 108.3387 108.155 108.6321 124.1849 118.9263 116.882 112.7259 110.5711 109.8216 108.5101 108.2431 106.7628 120.6995 112.1299 127.08 111.9776 108.6805 108.5717 109.5644 111.9 105.9216 128.4271 114.4206 117.1481 120.7909 124.6954 114.5126 111.089 111.7978 111.0466 108.1094 106.5442 108.0404 113.0781 110.6016 110.5903 107.8063 107.9753 106.5204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 8 8 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 4 4 10 10 4 4 4 9 9 9 5 5 21 21 22 22 6 6 6 27 27 27 28 28 28 10 10 29 29 30 30 12 12 31 31 13 13 13 16 16 16 13 13 13 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 2 3 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 9 10 9 10 9 10 9 21 22 9 21 22 9 21 22 7 26 7 26 12 27 28 12 27 28 6 26 6 26 6 26 13 29 30 13 29 30 13 29 30 14 31 14 31 14 31 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 0.2504 -176.5268 -44.8792 -167.7075 76.9092 -166.1218 71.0499 -44.3334 77.3763 -45.452 -160.8352 59.0705 -60.8608 -177.5397 -179.4306 60.638 -56.0409 -61.5686 178.5001 61.8212 63.6678 -176.8147 -55.6859 -57.2062 62.3113 -176.5599 -178.256 -58.7385 62.3904 -162.1202 21.3536 -41.2105 142.2633 78.813 -97.7132 16.9237 -162.0785 139.5285 -39.4737 -104.4427 76.555 -43.0598 -165.3356 79.2331 75.4098 -46.866 -162.2973 -166.2817 71.4425 -43.9888 -0.4757 -179.4919 178.466 -0.5503 78.1265 -160.217 -42.6536 -100.871 20.7855 138.3489 13.6963 -167.2691 135.744 -45.2214 -108.6398 70.3949 -171.6002 -50.4263 64.3504 65.5833 -173.2428 -58.4661 -49.9219 71.2519 -173.9714 -117.426 61.7953 121.9118 -58.8669 4.7415 -176.0371 179.7557 -0.6499 0.5525 -179.8531 -121.3149 -0.449 120.2993 59.0516 179.9175 -59.3342 2.2725 -118.7436 123.4985 -178.1105 60.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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1.790630 0.000000 7.237642 5.623434 6.717215 5.803472 7.192158 4.716159 6.243017 8.072104 4.977672 3.817906 6.310885 2.768741 2.730416 2.198538 3.523817 1.101817 5.554501 6.564795 7.727571 8.025823 6.897964 6.154701 8.592344 8.791484 8.052160 4.538228 3.623819 4.610595 3.529484 2.042727 3.821695 7.234154 3.839425 4.368193 3.855681 0.000000 8.612557 6.765026 8.137441 7.157225 8.790785 6.245282 7.950543 9.370575 6.678691 5.186560 7.640449 3.914792 3.266733 2.172875 2.837006 1.108557 6.703300 7.874551 9.323708 9.622345 8.653507 7.844157 9.921610 10.114824 9.184404 6.299435 5.080744 5.757503 4.469092 3.475756 4.158965 8.501980 3.208508 3.844700 2.661984 1.786036 0.000000 8.940485 7.316152 8.198311 7.114826 8.600082 5.941524 7.599056 9.531233 6.222732 4.771336 7.965280 3.956740 3.291767 2.172670 2.806458 1.108476 6.892570 7.708186 8.994487 9.504340 8.116201 7.633423 9.931624 10.328718 9.503733 5.623915 4.302008 5.341185 4.850892 3.562046 4.174971 8.990997 2.626698 3.822308 3.162688 1.787889 1.776643 0.000000 1.0208607 0.2143281 0.2082983 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= 199 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8820 LenP2D= 28508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.39D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.731925704210 -695.802141100282 -0.070215396072 -696.058814735870 -0.256673635588 -694.994362769396 1.064451966474 -696.059840633713 -1.065477864318 -696.179718251160 -0.119877617447 -696.180466879969 -0.000748628809 -696.180695828762 -0.000228948793 -696.180716506399 -0.000020677638 -696.180719378697 -0.000002872298 -696.180758603097 -0.000039224399 -696.180758757437 -0.000000154340 -696.180758730670 0.000000026767 -696.180758849426 -0.000000118756 -696.180758855531 -0.000000006105 -696.180758855794 -0.000000000263 -696.180758855873 -0.000000000079 -696.180758855876 -0.000000000003 -696.180758856 18 6.935276048556e+02 -3.872381932182e+03 1.357370940690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57527285e-01 -3.14231826e-01 8.91869834e-02 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 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 1 1 0.029914876 -0.004510577 -0.010984005 -0.028952733 0.028835083 -0.023660907 0.001966388 -0.000490621 0.009827071 0.001515863 -0.004808677 -0.003202548 -0.000945733 -0.011276981 0.002246370 0.002732998 0.005193277 0.006984236 0.000771149 0.000120885 -0.002531475 0.007729122 0.002339318 0.005979632 0.002947127 -0.005956645 -0.001659139 0.005525680 -0.010798040 0.001789967 -0.004809912 -0.019866855 0.025338705 -0.010237142 0.010325417 -0.003418477 -0.000704529 0.016011415 0.007909900 0.003841277 -0.011786279 -0.007884205 0.005067967 0.006435141 0.004900176 -0.002356329 -0.003180049 -0.002187954 -0.001399772 0.005780959 -0.000970686 0.003549627 -0.000353255 0.007658265 -0.001026423 -0.000446208 0.007046366 0.005003023 0.004140081 -0.001624367 0.001601570 -0.007600908 -0.002194312 0.003072438 0.000334732 -0.009928751 -0.002205335 -0.003505144 0.005290247 0.003701048 -0.000807651 -0.003766861 -0.001520117 0.006186405 0.002239094 -0.006840144 -0.005172130 -0.002367288 -0.004823004 -0.003265655 -0.002433817 -0.001858264 0.004948474 0.005985614 0.005106250 0.004028440 0.000660685 0.002703620 -0.005248010 -0.003875435 -0.002704432 0.006375578 0.006111421 -0.000054086 0.006642913 -0.009718216 -0.005559394 -0.006577456 0.001882760 -0.000882749 0.005097363 0.004019181 -0.006327801 -0.000198669 -0.006027790 0.006799508 0.001491483 -0.000095704 -0.004917496 -0.001314431 -0.007862605 -0.005424138 -0.007122723 0.000524854 0.029914876 0.007981376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.194947719084 -696.195102847490 -0.000155128406 -696.195102224418 0.000000623072 -696.195110582973 -0.000008358555 -696.195109240230 0.000001342743 -696.195111089754 -0.000001849524 -696.195111069813 0.000000019942 -696.195111106156 -0.000000036343 -696.195111106932 -0.000000000776 -696.195111107063 -0.000000000131 -696.195111107085 -0.000000000022 -696.195111107 11 6.925393264729e+02 -3.832677480574e+03 1.338086891713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -18.808913 -18.765053 -10.032626 -9.931535 -9.897551 -9.896590 -9.895068 -9.894760 -9.894746 -9.892863 -9.886930 -9.884750 -9.883060 -9.879991 -9.879841 -9.879349 -1.014606 -0.933167 -0.771721 -0.729087 -0.711826 -0.687188 -0.657275 -0.615313 -0.613619 -0.600273 -0.594015 -0.553712 -0.530976 -0.510093 -0.460982 -0.450963 -0.431643 -0.419653 -0.408056 -0.403329 -0.398000 -0.387157 -0.382288 -0.373978 -0.370859 -0.360420 -0.354189 -0.350100 -0.335968 -0.331677 -0.329579 -0.325906 -0.322352 -0.316245 -0.310725 -0.305150 -0.300762 -0.288118 -0.276977 -0.274593 -0.268326 -0.260276 -0.228724 -0.200262 -0.185318 -0.050651 -0.005824 0.005556 0.035820 0.083784 0.091895 0.098414 0.106158 0.112029 0.118837 0.122250 0.124167 0.126386 0.135092 0.141740 0.146621 0.148689 0.152204 0.157091 0.159351 0.168381 0.169970 0.177105 0.179665 0.185621 0.193095 0.194919 0.199390 0.207299 0.208649 0.215427 0.223841 0.226623 0.230108 0.240471 0.241169 0.244745 0.250661 0.256885 0.261311 0.275601 0.282236 0.293030 0.312055 0.315788 0.320360 0.329773 0.331635 0.341319 0.343438 0.354594 0.362397 0.367837 0.380199 0.385264 0.389007 0.398053 0.406776 0.416236 0.421394 0.437437 0.443676 0.457532 0.469028 0.476837 0.484535 0.497341 0.501776 0.508790 0.511514 0.518902 0.527050 0.551392 0.564945 0.576720 0.584443 0.602638 0.604164 0.635022 0.650642 0.676262 0.678382 0.691703 0.741786 0.745224 0.774421 0.798986 0.816158 0.826658 0.857933 0.876103 0.880882 0.910887 0.918834 0.953307 0.963505 0.975115 0.989103 1.002128 1.022172 1.031227 1.042831 1.046435 1.068063 1.081510 1.087091 1.097770 1.111384 1.121348 1.132857 1.146834 1.156193 1.185723 1.193378 1.200272 1.213708 1.264625 1.282786 1.298985 1.311156 1.341035 1.386774 1.439859 1.458986 1.505150 1.653520 1.748594 22.379216 22.423980 22.484198 22.587314 22.609272 22.617078 22.631165 22.651581 22.660506 22.676295 22.686655 22.713107 22.754603 22.769753 41.472802 41.554222 29.115961 29.116781 15.956621 15.958567 15.958128 15.956020 15.957367 15.955507 15.956373 15.957429 15.957035 15.955702 15.957399 15.956062 15.956351 15.956611 2.505231 2.858348 1.376284 1.420734 1.471716 1.397392 1.448022 1.421136 1.350769 1.594723 1.598021 1.429598 1.459203 1.602394 1.255854 1.245476 1.087013 1.996462 1.032654 1.433103 1.380881 1.184540 1.136209 1.000620 1.170391 1.190180 1.465892 1.298109 1.337023 1.226485 1.007315 1.337513 1.398319 1.187550 1.160269 1.309725 1.365478 1.286199 1.309078 2.336206 1.342569 1.439861 2.393117 1.180828 1.213260 2.301774 1.430966 1.404336 1.513576 1.096845 1.054239 1.072683 1.104678 1.397705 1.130372 1.117905 1.191540 1.243286 1.448850 1.101448 1.066251 1.187389 1.265689 1.097742 1.185976 1.045228 1.156286 1.196666 1.191928 1.106662 1.287952 1.141978 1.237175 1.371981 1.302054 1.310197 1.232344 1.492124 1.369518 1.474092 1.398560 1.315859 1.309975 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2017-07-29T21:17:12.000+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 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 H H -0.410263 -0.204726 0.262453 -0.606548 -0.494355 0.499701 -0.450609 -0.772536 -0.428742 -0.596404 0.122938 -0.487099 -0.334339 0.401291 -0.796151 -0.814894 0.238951 0.219621 0.216758 0.240508 0.212806 0.219514 0.222330 0.245133 0.220530 0.219520 0.232345 0.211759 0.222601 0.238611 0.221324 0.377409 0.217570 0.230406 0.218716 0.246041 0.222318 0.215511 0.00000 -9.89659 -9.89507 -9.89476 -9.89475 -9.89286 -9.88693 -9.88475 -9.88306 -9.87999 -9.87984 -9.87935 -1.01461 -0.93317 -0.77172 -0.72909 -0.71183 -0.68719 -0.65727 -0.61531 -0.61362 -0.60027 -0.59402 -0.55371 -0.53098 -0.51009 -0.46098 -0.45096 -0.43164 -0.41965 -0.40806 -0.40333 -0.39800 -0.38716 -0.38229 -0.37398 -0.37086 -0.36042 -0.35419 -0.35010 -0.33597 -0.33168 -0.32958 -0.32591 -0.32235 -0.31625 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85935 0.95325 0.89314 1.16913 1.23092 1.04291 0.40995 0.47180 0.26394 1.13253 0.85915 0.97640 0.85235 1.10157 1.03454 1.24074 0.31047 0.31193 0.41000 1.17436 0.81396 0.72639 0.51458 0.88278 0.86918 0.82974 -0.03085 -0.01854 0.00044 1.17425 0.81407 0.71804 0.70945 0.86458 0.91410 0.90044 0.09042 0.20661 0.19804 1.17429 0.81419 0.72213 0.65654 0.90401 0.84183 0.91198 0.18224 0.06889 0.17261 1.17445 0.81396 0.75278 0.38533 0.88625 0.86454 0.80461 -0.17191 -0.07858 0.07919 1.17426 0.81422 0.72223 0.65124 0.86431 0.90395 0.90683 0.07183 0.16689 0.17439 1.17426 0.81423 0.72406 0.72840 0.89960 0.90471 0.89928 0.19633 0.19795 0.20797 1.17441 0.81407 0.74184 0.57242 0.88755 0.88792 0.81890 0.13492 0.17250 0.22216 1.17430 0.81413 0.72258 0.70733 0.86714 0.90281 0.89358 0.09013 0.22190 0.19222 1.17473 0.81376 0.81013 0.26743 0.76655 0.77079 0.86680 0.09712 0.16641 0.12800 1.17428 0.81417 0.72552 0.64991 0.87369 0.89530 0.89628 0.11321 0.15140 0.16220 1.17445 0.81406 0.74987 0.49957 0.89683 0.79749 0.88883 0.03435 0.25329 0.18589 1.17448 0.81411 0.75633 0.37388 0.90276 0.77803 0.85944 -0.06533 0.14828 -0.11466 1.17424 0.81432 0.72580 0.72299 0.88968 0.91372 0.91416 0.17901 0.22207 0.22923 1.17422 0.81430 0.72380 0.72661 0.92971 0.90924 0.88457 0.25167 0.20765 0.17011 0.50999 0.25016 0.51057 0.27261 0.51332 0.28026 0.51274 0.25706 0.51198 0.27905 0.51010 0.26396 0.50972 0.26952 0.50963 0.25422 0.50985 0.26337 0.51601 0.26729 0.51380 0.25945 0.51284 0.29090 0.51090 0.26717 0.51538 0.26932 0.51668 0.27328 0.47334 0.15133 0.50806 0.27828 0.51175 0.26173 0.50779 0.27736 0.51294 0.25688 0.50747 0.27319 0.50800 0.27648 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 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 H H -0.426765 -0.229675 0.237954 -0.590003 -0.448721 0.489376 -0.450147 -0.746788 -0.426701 -0.586111 0.138275 -0.455957 -0.294631 0.372682 -0.785209 -0.791884 0.239852 0.216822 0.206421 0.230206 0.208970 0.225936 0.220761 0.236148 0.226787 0.216705 0.226748 0.196270 0.221929 0.215302 0.210041 0.375330 0.213658 0.226528 0.214858 0.230171 0.219343 0.215520 0.00000 4.55112393e-01 -2.86486099e-01 1.13975252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1568 -0.7282 0.2897 1.3972 -90.1442 -100.2145 -92.4213 2.0263 -0.2340 2.3336 4.1158 -5.9545 1.8387 2.0263 -0.2340 2.3336 9.3678 9.3292 -21.7655 14.2774 14.8645 -16.7130 26.1396 15.3596 -3.7293 -9.0678 -5838.9346 -843.6839 -652.8036 124.8633 -46.0449 87.6750 29.6290 -135.3893 -10.9324 -1114.7212 -1033.5732 -263.2910 -26.0336 -31.5000 45.0204 0 -696.1951111 7.599E-9 2.131E-5 3.0600117,-4.4270457,1.367034,1.5065035,-0.1739774,1.7349424 C01 [X(C14H22O2)] 0.4551124 -0.2864861 0.1139753 @ -0.000011351 -0.000010306 0.000011693 -0.000046178 0.000043689 -0.000035198 -0.000008678 -0.000077283 0.000041583 -0.000009935 -0.000005088 0.000008233 -0.000012637 0.000037309 0.000012283 0.000013558 -0.000015365 0.000003964 -0.000016350 -0.000001064 -0.000013089 0.000049118 0.000044825 0.000031267 0.000008727 0.000028663 -0.000006550 -0.000012960 0.000003097 -0.000024458 0.000081389 -0.000031895 0.000011010 0.000003552 -0.000024642 0.000012014 -0.000030894 -0.000008726 0.000028637 0.000070352 0.000004027 -0.000058678 -0.000006605 0.000030704 0.000051883 -0.000006265 -0.000004037 -0.000010934 -0.000005762 -0.000000398 -0.000000742 0.000000071 -0.000004164 0.000009284 -0.000005408 -0.000010546 -0.000001731 0.000001043 0.000002285 -0.000002762 0.000007690 -0.000003673 0.000003174 -0.000006313 -0.000001486 -0.000003237 -0.000014544 -0.000011455 0.000000784 -0.000018232 -0.000013614 -0.000004436 -0.000006574 -0.000016082 0.000002742 -0.000001569 -0.000002385 -0.000008865 0.000002026 0.000000797 -0.000001434 0.000002043 -0.000004100 0.000006793 0.000003283 0.000013322 0.000008471 -0.000003673 -0.000002604 -0.000005472 0.000000836 0.000000813 -0.000003611 -0.000003105 0.000020767 -0.000034008 -0.000008558 -0.000017745 -0.000013959 0.000010178 0.000009518 -0.000016797 -0.000018110 -0.000010500 -0.000008772 0.000001554 0.000007256 0.000005772 0.000000251 0.000015179 0.000003662 -0.000001970 0.000014909 0.000001488 200.14859999999993 AuxInfo=1/0/N:15,16,8,12,7,13,10,9,5,4,14,6,11,3,1,2/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,16.1/rA:38OO1CCCC3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s6;s1s2s3;s10;s12;s13;s14;s14;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s10;s12;s12;s13;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103425 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,8,12,7,13,10,9,5,4,14,6,11,3,1,2/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,16.1/rA:38OO1CCCC3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s6;s1s2s3;s10;s12;s13;s14;s14;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s10;s12;s12;s13;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-410.inp" -scrdir="/scratch/" chk=000103425-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103425 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000178 0.000054 0.085833 0.027919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.8561480106 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,8,12,7,13,10,9,5,4,14,6,11,3,1,2/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,16.1/rA:38OO1CCCC3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s6;s1s2s3;s10;s12;s13;s14;s14;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s10;s12;s12;s13;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311758 0.000000 2.442638 2.497873 0.000000 3.754039 2.867538 1.551101 0.000000 2.813699 3.683374 1.555717 2.535612 0.000000 4.310844 3.432944 2.579076 1.525695 2.900599 0.000000 3.318247 3.950271 2.576312 3.017295 1.544969 2.546048 0.000000 3.074930 3.328987 1.558429 2.554085 2.551285 3.923883 3.941744 0.000000 4.131029 3.879218 2.906579 2.523238 2.543568 1.361668 1.518249 4.393096 0.000000 5.614158 4.259659 3.940809 2.584733 4.415003 1.520402 3.951037 5.138022 2.523848 0.000000 1.407427 1.251147 1.535417 2.511822 2.556841 3.207135 3.078646 2.477168 3.408367 4.401470 0.000000 5.725458 3.908561 4.516610 3.311577 5.286233 2.568917 4.813601 5.685256 3.487351 1.565007 4.481812 0.000000 7.200833 5.255245 5.918184 4.589823 6.717742 3.902201 6.245607 6.962059 4.839671 2.552551 5.927968 1.514140 0.000000 8.172667 6.240853 7.109473 5.851764 7.819959 5.005308 7.166062 8.233134 5.737997 3.656710 6.983977 2.593290 1.365044 0.000000 9.608260 7.599171 8.428952 7.085033 9.185037 6.325322 8.588980 9.447429 7.129996 4.884896 8.373804 3.966600 2.511006 1.521607 0.000000 8.167310 6.404851 7.480825 6.422795 8.037164 5.392710 7.157537 8.760237 5.810198 4.262332 7.151773 3.171410 2.555653 1.519028 2.557474 0.000000 4.013293 2.513050 2.181276 1.106686 3.486316 2.164263 3.943845 2.877432 3.330389 2.708415 2.625545 2.943397 4.109348 5.403949 6.577386 6.082101 0.000000 4.590662 3.887057 2.174476 1.110492 2.900755 2.162165 3.588007 2.650893 3.137303 2.975014 3.445590 3.960961 5.032696 6.344671 7.440697 7.081286 1.773960 0.000000 3.851836 4.553886 2.155696 2.734230 1.108026 3.142501 2.179169 2.748762 2.917855 4.553147 3.486253 5.662289 6.987807 8.141762 9.421421 8.493705 3.782321 2.658303 0.000000 2.528455 4.058760 2.194642 3.499654 1.104075 3.957069 2.189008 2.759028 3.484566 5.476609 2.821921 6.243590 7.707821 8.786299 10.181185 8.922943 4.338201 3.861329 1.786469 0.000000 4.208182 5.053477 3.514724 3.915308 2.180931 3.333566 1.108428 4.720294 2.162656 4.621186 4.139309 5.642392 6.999592 7.859774 9.249639 7.802934 4.918035 4.282811 2.428017 2.599235 0.000000 2.839137 3.721692 2.985854 3.645025 2.186669 3.190361 1.110663 4.356665 2.162262 4.509999 2.926171 5.068570 6.541760 7.355200 8.838401 7.156156 4.389014 4.408483 3.082386 2.432655 1.767164 0.000000 4.033103 4.309937 2.188778 2.817243 2.758476 4.144001 4.209497 1.105376 4.627043 5.309668 3.447745 6.094825 7.289606 8.600321 9.745112 9.228608 3.313154 2.467649 2.493176 3.048242 4.804440 4.841847 0.000000 2.781366 3.686373 2.210550 3.521578 2.826827 4.765736 4.261390 1.104113 5.011440 6.073857 2.713602 6.562218 7.898129 9.128463 10.391626 9.547800 3.851880 3.707306 3.156500 2.581614 4.966697 4.493075 1.791346 0.000000 3.545366 3.209413 2.212788 2.781286 3.522763 4.271075 4.775437 1.105353 4.988136 5.255108 2.746516 5.578866 6.736122 8.024356 9.156186 8.655274 2.668805 2.887598 3.745186 3.798322 5.646885 5.129523 1.790274 1.794632 0.000000 4.989862 4.686597 3.997425 3.518263 3.536807 2.124412 2.241734 5.492919 1.100009 2.722452 4.352462 3.620914 4.812298 5.493569 6.871448 5.379116 4.221497 4.079900 3.853920 4.394136 2.516151 2.660747 5.705651 6.092400 6.068865 0.000000 6.311768 5.143743 4.746976 3.504126 4.925527 2.171945 4.176988 6.026663 2.665832 1.106239 5.219616 2.184552 2.831755 3.617036 4.795771 4.041163 3.781887 3.812671 5.004414 5.981216 4.635658 4.740407 6.131974 6.920975 6.253521 2.421506 0.000000 6.224037 4.813759 4.253546 2.731248 4.838186 2.165751 4.648533 5.187783 3.330853 1.110682 4.934973 2.184298 2.706342 3.928452 4.900780 4.850577 2.752331 2.733601 4.770831 5.924757 5.271168 5.342156 5.192052 6.219199 5.199785 3.636843 1.779356 0.000000 5.189740 3.142650 4.050173 2.949849 5.097713 2.735207 4.904857 5.048423 3.799491 2.188920 3.875764 1.109142 2.155820 3.300284 4.561511 3.934199 2.267449 3.676414 5.542484 5.982048 5.860592 5.105387 5.564457 5.908506 4.782490 4.201029 3.090796 2.578344 0.000000 5.501330 3.826025 4.716858 3.781411 5.330872 2.839346 4.616796 6.039435 3.360954 2.183918 4.426409 1.104275 2.181590 2.776133 4.286239 2.775893 3.540382 4.600219 5.862820 6.203082 5.431647 4.659674 6.558056 6.794060 6.031523 3.309771 2.488165 3.087419 1.766803 0.000000 7.648538 5.666087 6.116754 4.679910 7.009123 4.238876 6.732919 6.969315 5.350573 2.875664 6.299759 2.211357 1.102979 2.110428 2.667222 3.527577 4.123382 4.911462 7.149567 8.027723 7.481565 7.152752 7.187971 7.973626 6.649155 5.447416 3.279247 2.578063 2.549201 3.128182 0.000000 0.995756 2.367492 3.301383 4.461684 3.771959 4.936301 4.078861 3.889453 4.772174 6.108535 1.966325 5.981272 7.414490 8.289522 9.727224 8.175675 4.541184 5.378740 4.829342 3.487089 4.973968 3.418249 4.912012 3.562378 4.169164 5.529117 6.805129 6.779866 5.397901 5.645898 7.929459 0.000000 10.295957 8.400180 9.078475 7.716974 9.691391 6.804256 8.977614 10.166691 7.484345 5.332854 9.095046 4.626073 3.250689 2.181429 1.108731 2.831311 7.330792 8.029302 9.878055 10.707689 9.532396 9.254466 10.407371 11.118050 9.959329 7.083787 5.018046 5.369422 5.377733 4.856501 3.449230 10.449120 0.000000 9.782077 7.731143 8.397607 6.975726 9.230142 6.381145 8.790607 9.277203 7.334987 4.916356 8.474917 4.145764 2.634514 2.186777 1.104096 3.515384 6.420336 7.191709 9.371845 10.253056 9.464426 9.144109 9.493700 10.272000 8.919953 7.194076 4.947219 4.685118 4.615145 4.715493 2.313644 9.965080 1.791458 0.000000 10.059878 7.968419 9.069080 7.798166 9.907241 7.111162 9.321485 10.061941 7.908645 5.741387 8.857772 4.622728 3.244490 2.180853 1.108675 2.832771 7.193713 8.229609 10.223914 10.860389 10.037630 9.474071 10.442668 10.966966 9.699113 7.669147 5.729874 5.814638 5.071099 4.826719 3.444164 10.078017 1.777217 1.790630 0.000000 7.237642 5.623434 6.717214 5.803471 7.192158 4.716159 6.243017 8.072104 4.977672 3.817905 6.310884 2.768742 2.730416 2.198538 3.523817 1.101817 5.554500 6.564795 7.727570 8.025822 6.897964 6.154701 8.592344 8.791484 8.052160 4.538228 3.623818 4.610595 3.529483 2.042727 3.821695 7.234154 3.839424 4.368193 3.855682 0.000000 8.612557 6.765026 8.137441 7.157224 8.790785 6.245281 7.950543 9.370576 6.678691 5.186560 7.640449 3.914793 3.266733 2.172874 2.837006 1.108557 6.703300 7.874551 9.323708 9.622345 8.653508 7.844157 9.921610 10.114824 9.184403 6.299435 5.080744 5.757503 4.469092 3.475757 4.158965 8.501980 3.208508 3.844700 2.661985 1.786036 0.000000 8.940485 7.316152 8.198311 7.114826 8.600082 5.941524 7.599056 9.531233 6.222732 4.771336 7.965280 3.956741 3.291767 2.172670 2.806458 1.108476 6.892570 7.708186 8.994487 9.504340 8.116202 7.633423 9.931624 10.328718 9.503733 5.623915 4.302008 5.341185 4.850892 3.562047 4.174971 8.990997 2.626697 3.822308 3.162689 1.787889 1.776643 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,8,12,7,13,10,9,5,4,14,6,11,3,1,2/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,16.1/rA:38OO1CCCC3CCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s6;s1s2s3;s10;s12;s13;s14;s14;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s10;s12;s12;s13;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0208607 0.2143281 0.2082983 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= 9870 NPrTT= 49230 LenC2= 8820 LenP2D= 28508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.39D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.771768158231 -695.819108253594 -0.047340095363 -696.053178859610 -0.234070606016 -694.839957753301 1.213221106308 -696.058188286014 -1.218230532713 -696.193815541195 -0.135627255180 -696.194467859197 -0.000652318002 -696.195025636168 -0.000557776971 -696.195058089874 -0.000032453706 -696.195062429800 -0.000004339926 -696.195049555066 0.000012874734 -696.195049730220 -0.000000175154 -696.195049780345 -0.000000050125 -696.195049970085 -0.000000189740 -696.195049990146 -0.000000020060 -696.195049990723 -0.000000000577 -696.195049990769 -0.000000000046 -696.195049990774 -0.000000000005 -696.195049991 18 6.925396941145e+02 -3.832678060028e+03 1.338087167912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943041. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.30D+02 6.93D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.05D+02 3.62D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.26D-01 3.44D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.99D-05 7.00D-04. 54 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 3.41D-09 3.38D-06. 4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.84D-13 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.988 -8.477 128.293 -1.156 -5.765 142.372 300.928 -26.240 218.171 0.375 -18.713 255.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2305.600S 2017-07-29T21:27:25.000+02:00 -18.80891 -18.76505 -10.03262 -9.93153 -9.89754 -9.89658 -9.89507 -9.89475 -9.89474 -9.89286 -9.88693 -9.88473 -9.88306 -9.87998 -9.87984 -9.87935 -1.01461 -0.93317 -0.77172 -0.72908 -0.71182 -0.68719 -0.65727 -0.61531 -0.61362 -0.60027 -0.59401 -0.55371 -0.53097 -0.51009 -0.46098 -0.45096 -0.43163 -0.41965 -0.40805 -0.40333 -0.39800 -0.38715 -0.38229 -0.37398 -0.37086 -0.36042 -0.35419 -0.35010 -0.33597 -0.33168 -0.32958 -0.32591 -0.32235 -0.31624 -0.31072 -0.30515 -0.30076 -0.28812 -0.27697 -0.27459 -0.26832 -0.26027 -0.22872 -0.20025 -0.18531 -0.05066 -0.00582 0.00556 0.03583 0.08379 0.09190 0.09842 0.10616 0.11202 0.11884 0.12225 0.12417 0.12639 0.13509 0.14174 0.14662 0.14869 0.15220 0.15709 0.15936 0.16837 0.16997 0.17711 0.17966 0.18561 0.19310 0.19492 0.19939 0.20729 0.20865 0.21542 0.22384 0.22662 0.23011 0.24047 0.24117 0.24474 0.25065 0.25688 0.26131 0.27561 0.28222 0.29303 0.31205 0.31578 0.32037 0.32977 0.33164 0.34131 0.34343 0.35461 0.36239 0.36786 0.38021 0.38527 0.38902 0.39805 0.40679 0.41631 0.42142 0.43748 0.44366 0.45753 0.46904 0.47684 0.48457 0.49736 0.50179 0.50881 0.51153 0.51892 0.52705 0.55142 0.56499 0.57672 0.58447 0.60266 0.60420 0.63503 0.65066 0.67627 0.67838 0.69169 0.74177 0.74522 0.77443 0.79899 0.81617 0.82667 0.85794 0.87611 0.88088 0.91090 0.91885 0.95331 0.96351 0.97513 0.98911 1.00212 1.02218 1.03123 1.04282 1.04644 1.06807 1.08150 1.08709 1.09778 1.11138 1.12135 1.13286 1.14683 1.15621 1.18573 1.19338 1.20027 1.21372 1.26462 1.28280 1.29900 1.31115 1.34102 1.38677 1.43987 1.45899 1.50514 1.65352 1.74860 22.37922 22.42399 22.48421 22.58732 22.60928 22.61708 22.63117 22.65159 22.66051 22.67630 22.68666 22.71311 22.75462 22.76977 41.47280 41.55422 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 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 H H -0.426764 -0.229681 0.238504 -0.590097 -0.448967 0.489456 -0.450189 -0.746914 -0.426736 -0.585982 0.138103 -0.456076 -0.294665 0.372816 -0.785253 -0.791956 0.239830 0.216798 0.206428 0.230233 0.208979 0.225967 0.220764 0.236133 0.226786 0.216713 0.226759 0.196226 0.221992 0.215334 0.210048 0.375320 0.213643 0.226539 0.214857 0.230182 0.219349 0.215520 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 O O C C C C C C C C C C C C C C -0.051444 -0.229681 0.238504 -0.133469 -0.012306 0.489456 -0.015243 -0.063231 -0.210023 -0.162997 0.138103 -0.018750 -0.084616 0.372816 -0.130215 -0.126905 0.00000 -4.64318638e-01 2.94173211e-01 8.46684223e-03 2.00987952e+02 -8.47740628e+00 1.28293300e+02 -1.15552996e+00 -5.76461957e+00 1.42372192e+02 -12.7859 -8.9015 -2.3272 -0.0006 -0.0004 -0.0001 17.8027 26.3271 33.2813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5930 26.0115 32.9515 40.2824 60.2935 94.3721 124.8605 131.8756 156.0792 186.6243 224.8508 233.1980 247.1476 253.2171 283.1655 292.4322 327.9182 339.0272 357.6657 383.5250 423.9821 431.4475 467.3897 477.8370 521.8673 548.8614 558.2431 601.2127 642.8278 692.2167 728.8232 748.0552 799.7758 807.8539 838.9819 843.7502 862.1354 893.2661 910.2532 946.8514 953.7095 976.7160 982.1975 993.5652 1001.2710 1016.9293 1026.3691 1039.9695 1065.9136 1081.3610 1089.1596 1119.2464 1121.3554 1140.2522 1160.3211 1173.1580 1203.8429 1225.8118 1239.4617 1258.3384 1265.7193 1271.7539 1289.7156 1316.4576 1326.2512 1334.2081 1345.8657 1357.8909 1362.5004 1386.1914 1387.3806 1397.8389 1443.0455 1454.8909 1457.0040 1457.5610 1467.3594 1468.2082 1471.8298 1472.3257 1473.5415 1479.1289 1480.6745 1646.1506 1690.4347 1695.9995 2955.1039 2957.2543 2957.6519 2962.1573 2962.5587 2977.0862 2979.9176 2986.8229 3009.3428 3025.9343 3026.8337 3029.0073 3029.7053 3050.1060 3065.5115 3066.1989 3077.5847 3078.5487 3088.9277 3093.3032 3095.1549 3509.4316 3.1147 4.7473 3.4667 8.0413 2.8662 2.9685 1.2746 2.3717 2.9886 1.1831 1.1619 2.3866 2.1381 2.3245 2.4944 2.4509 2.9617 3.1035 2.3765 2.3257 4.0077 2.6947 2.7364 2.4487 3.4420 3.3796 3.2435 1.2814 2.5471 2.8779 4.8271 1.5198 1.9515 1.8271 1.5463 1.4823 2.6392 2.4426 2.1165 1.3955 1.7595 1.6940 1.8187 1.3072 3.7080 1.6629 2.9892 1.8490 3.0968 1.6646 1.5777 1.7028 1.5400 1.5827 1.3563 2.4581 1.6800 2.0185 1.5583 1.4152 1.6473 1.2381 1.5211 1.4637 1.5356 1.5407 1.5214 1.4275 1.9242 1.2179 1.3123 1.2346 1.0894 1.0569 1.0742 1.0782 1.0789 1.0841 1.0541 1.0474 1.0808 1.0865 1.0665 8.5865 6.8425 6.5085 1.0373 1.0635 1.0631 1.0442 1.0587 1.0657 1.0354 1.0689 1.0898 1.0970 1.0936 1.0943 1.0952 1.0933 1.0997 1.0953 1.0971 1.1000 1.1003 1.0909 1.0953 1.0639 0.0006 0.0019 0.0022 0.0077 0.0061 0.0156 0.0117 0.0243 0.0429 0.0243 0.0346 0.0765 0.0769 0.0878 0.1178 0.1235 0.1876 0.2102 0.1791 0.2016 0.4245 0.2955 0.3522 0.3294 0.5523 0.5998 0.5955 0.2729 0.6201 0.8125 1.5107 0.5011 0.7354 0.7025 0.6413 0.6218 1.1558 1.1483 1.0332 0.7372 0.9429 0.9521 1.0337 0.7603 2.1903 1.0132 1.8553 1.1782 2.0730 1.1469 1.1027 1.2568 1.1410 1.2124 1.0759 1.9932 1.4345 1.7870 1.4105 1.3203 1.5549 1.1799 1.4907 1.4946 1.5914 1.6159 1.6237 1.5508 2.1047 1.3788 1.4882 1.4213 1.3365 1.3181 1.3436 1.3496 1.3686 1.3769 1.3454 1.3378 1.3826 1.4005 1.3776 13.7090 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