Gaussian 09 GINC-KIMIK2125 CBGUSER 000061024 EM64L-G09RevD.01 4-Jun-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 176.12719999999996 0 1 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24129.inp" -scrdir="/scratch/" chk=000061024.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061024 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 13 13 13 14 14 14 9 12 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 31 12 13 14 32 33 34 35 36 37 38 1.4208 1.3709 1.224 1.5314 1.5303 1.0972 1.0971 1.5302 1.0972 1.097 1.528 1.0967 1.0966 1.5295 1.0965 1.0968 1.5222 1.0973 1.0973 1.5203 1.0962 1.0963 1.0964 1.0964 1.0946 1.0947 1.0946 1.5187 1.5241 1.5264 1.0972 1.0949 1.0958 1.0954 1.095 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 29 29 30 12 12 12 13 13 14 1 1 2 11 11 11 33 33 34 11 11 11 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 13 14 32 14 32 32 2 11 11 33 34 35 34 35 35 36 37 38 37 38 38 115.91 113.4377 108.9491 109.0228 109.0434 109.4196 106.751 113.4523 108.7945 109.1564 109.0975 109.3839 106.7365 111.2235 109.3665 109.5942 109.7552 109.6254 107.1874 111.2034 109.5783 109.4258 109.8548 109.5205 107.1691 111.6616 110.2922 110.2355 109.2246 109.3984 105.8561 111.4885 109.8356 109.9088 109.2465 109.0307 107.2287 108.868 109.4608 109.405 110.0103 109.9827 109.0994 110.2643 111.0119 110.9878 108.0744 108.0887 108.3075 109.7295 110.7715 108.1869 110.9827 109.5408 107.5562 125.3588 109.8236 124.8156 110.9565 111.2823 110.817 108.2338 108.0209 107.3849 110.8222 110.7366 111.4918 108.0728 108.0492 107.5246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 13 13 14 14 32 32 12 12 12 14 14 14 32 32 32 12 12 12 13 13 13 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 9 12 12 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 27 28 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.9975 -59.7183 59.7805 0.0007 -179.4988 176.9618 55.3365 -60.7829 55.3041 -66.3212 177.5594 -60.8446 177.5301 61.4107 -179.0525 59.5585 -57.6737 -57.4475 -178.8365 63.9313 58.9745 -62.4145 -179.6467 -177.0545 61.3022 -55.933 -55.5986 -177.2419 65.5228 60.8166 -60.8267 -178.062 -178.3123 -56.6714 59.8651 -57.1507 64.4902 -178.9733 60.3271 -178.032 -61.4955 178.4372 -60.3236 57.4206 -60.0808 61.1583 178.9026 57.3713 178.6104 -63.6454 -179.3475 60.7082 -59.488 58.3968 -61.5476 178.2562 -57.0432 -176.9876 62.8162 179.9044 -60.3539 60.1603 58.3229 178.0646 -61.4213 -58.5678 61.1739 -178.3119 89.0842 -90.4187 -148.0351 32.462 -30.3776 150.1195 -178.4925 60.9257 -58.4906 58.7517 -61.8301 178.7536 -59.8637 179.5546 60.1382 176.3176 56.3918 -63.2848 -61.5312 178.5431 58.8665 58.2752 -61.6506 178.6728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 8778 NPrTT= 43144 LenC2= 7048 LenP2D= 22346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00215 0.00340 0.00359 0.00366 0.00377 0.00403 0.00414 0.00448 0.00478 0.00499 0.02096 0.03458 0.03468 0.03479 0.03524 0.03549 0.03685 0.03972 0.04370 0.04783 0.04808 0.04815 0.04831 0.04863 0.04886 0.04915 0.05285 0.05362 0.05543 0.05575 0.05586 0.05626 0.05691 0.05765 0.05902 0.08268 0.08393 0.08427 0.08452 0.08458 0.08466 0.10932 0.12098 0.12242 0.12271 0.12279 0.12292 0.12297 0.13617 0.15739 0.15933 0.15993 0.16000 0.16003 0.16009 0.16066 0.16184 0.16349 0.16793 0.18143 0.21212 0.21897 0.21907 0.21915 0.22041 0.22157 0.22953 0.24122 0.24912 0.25856 0.29236 0.29339 0.29409 0.29482 0.29625 0.29893 0.30068 0.30186 0.31111 0.31397 0.33920 0.33981 0.33988 0.33993 0.33995 0.34001 0.34011 0.34021 0.34047 0.34056 0.34065 0.34075 0.34088 0.34094 0.34109 0.34168 0.34185 0.34213 0.34253 0.34279 0.34280 0.34294 0.34503 0.37119 0.38468 0.50949 0.89376 RFO step: Lambda=-1.89180555D-08. 1 2 3 0.00259044 0.00000447 0.00000000 0.00000197 0.00000006 0.00000006 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 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 2.82643 2.64385 2.36882 2.92029 2.92022 2.09736 2.09756 2.92032 2.09815 2.09792 2.92340 2.09745 2.09764 2.92147 2.09820 2.09800 2.88836 2.09213 2.09205 2.91793 2.09604 2.09626 2.08994 2.09033 2.08929 2.09093 2.09100 2.88465 2.93861 2.92129 2.08778 2.08777 2.08777 2.08739 2.08781 2.08775 2.08631 2.02614 1.97500 1.90773 1.90743 1.90764 1.90729 1.85489 1.97774 1.90729 1.90718 1.90659 1.90678 1.85419 1.96872 1.90586 1.90573 1.91207 1.91249 1.85552 1.97734 1.90858 1.90879 1.90552 1.90554 1.85401 1.94911 1.91752 1.91771 1.90538 1.90648 1.86569 1.97181 1.90499 1.90486 1.91221 1.91181 1.85444 1.87160 1.89235 1.89315 1.95953 1.96004 1.88518 1.94700 1.93665 1.93706 1.88133 1.88126 1.87776 1.89559 1.92552 1.87847 1.94239 1.89623 1.92411 2.14364 1.93975 2.19939 1.91555 1.92715 1.94457 1.89136 1.88941 1.89459 1.92136 1.94676 1.92463 1.88895 1.89673 1.88411 3.13464 -1.02901 1.01404 0.01888 -3.09390 3.14077 1.01030 -1.01178 1.01051 -1.11996 3.14114 -1.01281 3.13991 1.11782 3.13756 1.00723 -1.01485 -1.01531 3.13754 1.11546 1.00788 -1.12245 3.13866 3.14003 1.01028 -1.01322 -1.01230 3.14113 1.11763 1.00918 -1.12057 3.13911 3.13907 -1.02724 1.02069 -1.01729 1.09958 -3.13567 1.01210 3.12897 -1.10628 3.14120 -1.01000 1.00983 -1.01052 1.12146 3.14129 1.00946 3.14144 -1.12192 3.13503 1.05830 -1.07012 1.01114 -1.06559 3.08917 -1.02327 -3.10001 1.05476 -3.13765 -1.03961 1.04731 1.01761 3.11565 -1.08062 -1.01018 1.08786 -3.10841 1.73014 -1.38151 -2.41976 0.75177 -0.31974 2.85179 -3.12261 1.07665 -1.03011 1.03758 -1.04634 3.13008 -1.08408 3.11518 1.00843 -3.08213 1.10386 -0.98944 -0.97665 -3.07385 1.11603 1.12869 -0.96852 -3.06182 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00011 0.00013 0.00001 0.00001 0.00003 0.00002 0.00003 0.00005 0.00002 0.00002 0.00005 0.00018 0.00018 0.00021 0.00018 0.00018 0.00020 0.00017 0.00017 0.00020 0.00020 0.00020 0.00019 0.00020 0.00021 0.00020 0.00019 0.00019 0.00018 -0.00010 -0.00008 0.00007 -0.00012 -0.00010 0.00005 -0.00012 -0.00010 0.00006 0.00004 0.00005 0.00003 0.00004 0.00005 0.00002 0.00005 0.00006 0.00003 -0.00074 -0.00061 -0.00062 -0.00048 -0.00056 -0.00042 -0.00009 -0.00012 -0.00011 -0.00018 -0.00021 -0.00020 -0.00022 -0.00024 -0.00024 0.00013 0.00011 0.00012 0.00016 0.00014 0.00015 0.00010 0.00009 0.00010 0.00002 -0.00008 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00013 -0.00014 -0.00005 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 0.00002 0.00012 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00008 0.00000 0.00004 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00008 -0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00009 -0.00015 0.00014 -0.00015 0.00022 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00002 -0.00016 0.00021 -0.00010 -0.00003 0.00006 -0.00012 0.00005 0.00003 0.00018 -0.00002 -0.00002 -0.00008 -0.00010 0.00001 -0.00005 0.00013 -0.00002 -0.00008 0.00001 -0.00444 -0.00476 -0.00473 0.00045 0.00050 0.00034 0.00032 0.00029 0.00029 0.00027 0.00024 0.00029 0.00027 0.00024 0.00016 0.00022 0.00019 0.00020 0.00026 0.00022 0.00020 0.00026 0.00022 0.00015 0.00020 0.00017 0.00018 0.00022 0.00020 0.00020 0.00024 0.00021 0.00082 0.00078 0.00076 0.00076 0.00071 0.00070 0.00080 0.00075 0.00073 0.00009 0.00006 0.00009 0.00004 0.00002 0.00004 0.00007 0.00004 0.00007 -0.00080 -0.00047 -0.00056 -0.00076 -0.00043 -0.00052 -0.00074 -0.00041 -0.00050 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00059 -0.00055 -0.00029 -0.00024 -0.00041 -0.00037 0.00097 0.00086 0.00087 0.00078 0.00067 0.00068 0.00075 0.00064 0.00065 0.00056 0.00062 0.00055 0.00078 0.00083 0.00076 0.00077 0.00082 0.00076 2.82645 2.64377 2.36880 2.92029 2.92024 2.09737 2.09758 2.92034 2.09815 2.09793 2.92340 2.09746 2.09764 2.92149 2.09820 2.09801 2.88838 2.09215 2.09206 2.91794 2.09605 2.09627 2.08997 2.09030 2.08930 2.09094 2.09101 2.88477 2.93847 2.92124 2.08780 2.08779 2.08777 2.08743 2.08783 2.08775 2.08632 2.02625 1.97502 1.90773 1.90742 1.90767 1.90725 1.85490 1.97771 1.90732 1.90717 1.90661 1.90677 1.85420 1.96864 1.90585 1.90577 1.91207 1.91253 1.85553 1.97732 1.90856 1.90881 1.90551 1.90555 1.85403 1.94919 1.91748 1.91771 1.90533 1.90649 1.86570 1.97180 1.90498 1.90486 1.91220 1.91182 1.85447 1.87152 1.89220 1.89329 1.95937 1.96026 1.88521 1.94699 1.93664 1.93705 1.88134 1.88126 1.87777 1.89563 1.92554 1.87831 1.94260 1.89613 1.92408 2.14370 1.93963 2.19945 1.91557 1.92733 1.94456 1.89134 1.88933 1.89449 1.92137 1.94671 1.92476 1.88893 1.89665 1.88413 3.13020 -1.03377 1.00931 0.01933 -3.09340 3.14111 1.01062 -1.01149 1.01080 -1.11970 3.14138 -1.01252 3.14017 1.11806 3.13772 1.00745 -1.01466 -1.01512 3.13780 1.11569 1.00808 -1.12219 3.13888 3.14018 1.01047 -1.01305 -1.01212 3.14135 1.11783 1.00938 -1.12033 3.13933 3.13989 -1.02647 1.02145 -1.01652 1.10030 -3.13497 1.01290 3.12972 -1.10555 3.14129 -1.00994 1.00992 -1.01048 1.12148 3.14133 1.00952 3.14148 -1.12185 3.13424 1.05783 -1.07068 1.01038 -1.06602 3.08865 -1.02401 -3.10042 1.05426 -3.13767 -1.03963 1.04729 1.01761 3.11565 -1.08062 -1.01020 1.08784 -3.10843 1.72955 -1.38206 -2.42005 0.75153 -0.32016 2.85142 -3.12164 1.07751 -1.02923 1.03836 -1.04567 3.13077 -1.08333 3.11582 1.00908 -3.08156 1.10447 -0.98889 -0.97587 -3.07302 1.11680 1.12946 -0.96769 -3.06106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.009816 0.002591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.793567e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 13 13 13 14 14 14 9 12 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 31 12 13 14 32 33 34 35 36 37 38 1.4957 1.3991 1.2535 1.5454 1.5453 1.1099 1.11 1.5454 1.1103 1.1102 1.547 1.1099 1.11 1.546 1.1103 1.1102 1.5285 1.1071 1.1071 1.5441 1.1092 1.1093 1.1059 1.1062 1.1056 1.1065 1.1065 1.5265 1.555 1.5459 1.1048 1.1048 1.1048 1.1046 1.1048 1.1048 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 29 29 30 12 12 12 13 13 14 1 1 2 11 11 11 33 33 34 11 11 11 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 13 14 32 14 32 32 2 11 11 33 34 35 34 35 35 36 37 38 37 38 38 116.089 113.159 109.3048 109.2878 109.3 109.2799 106.2776 113.3164 109.2796 109.2731 109.2397 109.2507 106.2371 112.7993 109.1975 109.1904 109.5536 109.5776 106.3134 113.2931 109.3535 109.3657 109.1783 109.1795 106.227 111.6759 109.8657 109.8766 109.1704 109.2333 106.8964 112.9765 109.148 109.1404 109.5617 109.5388 106.2519 107.2351 108.4234 108.4696 112.2725 112.3022 108.0127 111.555 110.9617 110.9852 107.792 107.7881 107.5876 108.609 110.3243 107.6285 111.291 108.6458 110.2434 122.8216 111.1393 126.016 109.7527 110.4173 111.4158 108.3667 108.2553 108.5519 110.086 111.5411 110.2732 108.2289 108.6747 107.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 13 13 14 14 32 32 12 12 12 14 14 14 32 32 32 12 12 12 13 13 13 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 9 12 12 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 27 28 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.6018 -58.9581 58.0999 1.0817 -177.2673 179.953 57.8862 -57.9707 57.8978 -64.169 179.974 -58.0299 179.9033 64.0464 179.7689 57.7099 -58.1466 -58.1733 179.7677 63.9113 57.7473 -64.3117 179.8319 179.9104 57.8846 -58.0534 -58.0005 179.9737 64.0357 57.8217 -64.2041 179.8579 179.8556 -58.8568 58.481 -58.2861 63.0015 -179.6608 57.9893 179.2769 -63.3853 179.9778 -57.8688 57.859 -57.8987 64.2548 179.9825 57.8377 179.9912 -64.2811 179.6242 60.636 -61.3135 57.9343 -61.054 176.9965 -58.6292 -177.6174 60.4331 -179.774 -59.5652 60.0062 58.3048 178.5136 -61.915 -57.8789 62.3299 -178.0987 99.13 -79.1547 -138.642 43.0733 -18.32 163.3954 -178.9124 61.6874 -59.0208 59.4491 -59.9511 179.3407 -62.113 178.4868 57.7786 -176.5928 63.2464 -56.6909 -55.958 -176.1188 63.944 64.6689 -55.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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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 H 1S 2S 16 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|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 1.13231 0.85931 0.94932 0.87359 0.99827 1.20706 1.25260 0.12054 0.38896 0.44503 1.13248 0.85920 0.97497 0.83956 1.30595 1.06997 1.02389 0.43833 0.22284 0.35070 1.17426 0.81420 0.72510 0.60408 0.86654 0.89036 0.91661 0.04411 0.15215 0.20145 1.17427 0.81419 0.72516 0.60292 0.86775 0.88968 0.91617 0.04378 0.15329 0.19687 1.17425 0.81423 0.72449 0.60426 0.86530 0.89346 0.91941 0.05469 0.14648 0.19171 1.17427 0.81421 0.72654 0.59646 0.86801 0.88932 0.91534 0.04099 0.14587 0.19425 1.17424 0.81418 0.72515 0.60425 0.86239 0.89499 0.92865 0.05415 0.14502 0.20260 1.17426 0.81426 0.72625 0.58818 0.86426 0.89258 0.91786 0.04784 0.14604 0.19550 1.17431 0.81416 0.74637 0.59654 0.77355 0.88581 0.96709 0.01527 0.11475 0.20693 1.17422 0.81433 0.72668 0.66915 0.89458 0.90689 0.92132 0.16955 0.19725 0.22915 1.17425 0.81410 0.72756 0.56283 0.87092 0.88517 0.89898 0.06462 0.09179 0.09285 1.17459 0.81389 0.80721 0.22522 0.85184 0.86761 0.74387 0.04789 0.07552 0.15467 1.17422 0.81431 0.72793 0.68120 0.92856 0.91009 0.88589 0.22769 0.19753 0.15182 1.17422 0.81433 0.72615 0.68345 0.88197 0.91618 0.92606 0.16701 0.18225 0.22669 0.51908 0.28356 0.51918 0.27943 0.51905 0.28752 0.51926 0.28159 0.51860 0.28161 0.51865 0.28053 0.51900 0.28408 0.51886 0.28838 0.51691 0.26848 0.51684 0.26908 0.51953 0.27850 0.51949 0.27965 0.51813 0.26135 0.51832 0.26119 0.51625 0.26604 0.51570 0.27254 0.51573 0.27214 0.51682 0.24698 0.51424 0.26099 0.51274 0.26044 0.51444 0.25464 0.51488 0.26934 0.51466 0.26366 0.51156 0.25551 1.2791 -1.5287 -0.4929 2.0533 -90.0573 -93.1774 -87.2209 9.5102 2.8179 -2.5480 0.0946 -3.0255 2.9310 9.5102 2.8179 -2.5480 -74.0987 -0.2051 -0.1771 0.3787 -33.3828 -10.9446 -12.0431 2.8166 -3.3779 4.1494 -10811.1573 -436.8494 -248.4071 236.4181 59.9102 14.2510 -6.4140 -7.2706 8.5958 -1927.0768 -1817.6331 -112.8591 -23.1081 15.4850 -9.1414 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 0 176.12719999999996 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330205 0.000000 5.010105 6.668810 0.000000 6.366121 7.771999 1.545354 0.000000 3.831642 5.220133 1.545312 2.579627 0.000000 7.591978 9.182149 2.582006 1.545365 3.963488 0.000000 2.434735 4.246923 2.575640 3.959999 1.546998 5.157641 0.000000 8.929489 10.339799 3.965400 2.582179 5.161804 1.545974 6.505331 0.000000 1.495682 2.751657 3.929344 5.124434 2.544812 6.473201 1.528454 7.706605 0.000000 10.168294 11.720692 5.158425 3.960796 6.503952 2.576422 7.734052 1.544104 9.033686 0.000000 2.414112 2.480282 7.400371 8.778335 6.242461 9.978051 4.833147 11.337032 3.801365 12.551711 0.000000 1.399063 1.253524 6.293516 7.566695 4.990405 8.868582 3.735175 10.147364 2.456605 11.441457 1.526489 0.000000 3.297289 3.202210 8.043964 9.406892 6.918126 10.584871 5.547918 11.937496 4.565768 13.136190 1.555043 2.502659 0.000000 3.638476 2.970691 8.586780 9.915921 7.367006 11.157757 6.030782 12.480259 4.885112 13.727151 1.545882 2.521740 2.560011 0.000000 5.125753 6.934852 1.109877 2.180362 2.180264 2.810961 2.804227 4.254206 4.221066 5.276602 7.432878 6.447571 7.899695 8.742269 0.000000 5.119702 6.932782 1.109982 2.180221 2.180081 2.811769 2.800593 4.253713 4.220085 5.276885 7.443101 6.445348 8.232680 8.556889 1.776089 0.000000 6.557868 7.771360 2.180343 1.110291 2.807617 2.179836 4.250303 2.810861 5.241995 4.249652 8.944825 7.674955 9.434207 10.120196 2.536166 3.095795 0.000000 6.553539 7.770389 2.180170 1.110170 2.808131 2.179889 4.248177 2.809587 5.241872 4.249103 8.953701 7.673675 9.715095 9.960979 3.095692 2.534974 1.776101 0.000000 4.139909 5.221330 2.178967 2.804785 1.109921 4.248165 2.185058 5.275342 2.777571 6.679923 6.491165 5.155336 7.335468 7.432184 3.094704 2.535364 3.126766 2.575571 0.000000 4.142927 5.221350 2.178953 2.808142 1.110025 4.249868 2.185446 5.279253 2.775633 6.682526 6.474901 5.154234 6.955009 7.640814 2.532834 3.094641 2.578570 3.133149 1.776576 0.000000 7.666972 9.378351 2.811803 2.181331 4.253553 1.110318 5.275597 2.179593 6.656138 2.802453 10.012007 8.979415 10.730948 11.137267 3.134569 2.584700 3.096334 2.536876 4.444304 4.786415 0.000000 7.672130 9.380142 2.813274 2.181413 4.254106 1.110215 5.278735 2.179532 6.657358 2.801951 10.005628 8.981813 10.478922 11.281342 2.585512 3.138282 2.535759 3.096348 4.785343 4.443760 1.776040 0.000000 2.645952 4.638366 2.817784 4.257892 2.186981 5.288888 1.107106 6.695494 2.161757 7.825687 4.890213 3.975695 5.811936 5.977753 3.144041 2.586861 4.792828 4.447251 2.540651 3.102174 5.171553 5.473199 0.000000 2.652719 4.642476 2.814986 4.258489 2.187091 5.287450 1.107065 6.696506 2.162538 7.825118 4.870544 3.977289 5.325011 6.237911 2.587789 3.133944 4.453437 4.791456 3.101947 2.543767 5.465334 5.173297 1.778685 0.000000 9.060517 10.335335 4.249944 2.808104 5.276540 2.178353 6.681208 1.109178 7.781849 2.182067 11.469732 10.223914 12.178286 12.512478 4.785182 4.442570 3.132256 2.578534 5.154102 5.456278 2.533104 3.093283 6.813870 7.044005 0.000000 9.064610 10.336623 4.250733 2.807953 5.276707 2.178340 6.683438 1.109293 7.782593 2.181859 11.463898 10.225720 11.956707 12.640504 4.445061 4.785497 2.579656 3.129928 5.450385 5.158226 3.093395 2.533194 7.045169 6.819869 1.774680 0.000000 2.122669 2.694619 4.272183 5.301866 2.831368 6.709788 2.200147 7.844984 1.105947 9.221562 4.137063 2.715499 5.121885 4.917838 4.804211 4.462689 5.480030 5.184134 2.608574 3.155559 6.835502 7.063410 2.538998 3.102332 7.762667 7.963615 0.000000 2.123419 2.696857 4.274891 5.308899 2.837273 6.714280 2.200674 7.852614 1.106154 9.227150 4.104793 2.710107 4.549247 5.224885 4.461141 4.805637 5.191561 5.491268 3.167665 2.613013 7.066426 6.837044 3.102040 2.536500 7.973929 7.771210 1.789771 0.000000 11.097379 12.544460 6.098565 4.780695 7.358584 3.540074 8.665047 2.204774 9.902706 1.105606 13.496733 12.336347 14.079268 14.650794 6.266056 6.266929 4.937709 4.938150 7.457968 7.460640 3.819944 3.817692 8.795457 8.795337 2.531911 2.528935 10.038791 10.045356 0.000000 10.265634 11.911193 5.315094 4.282043 6.719976 2.841208 7.852601 2.197943 9.202296 1.106473 12.611413 11.566015 13.088513 13.865101 5.198956 5.495701 4.471490 4.812259 7.066260 6.840249 3.162019 2.613446 7.989421 7.786741 3.108248 2.549057 9.516249 9.351198 1.787246 0.000000 10.266318 11.913519 5.318619 4.284977 6.723326 2.845025 7.854946 2.198267 9.205411 1.106507 12.621261 11.568450 13.296975 13.752119 5.498997 5.202850 4.815352 4.473060 6.841831 7.071936 2.618177 3.166906 7.789675 7.989595 2.546998 3.108302 9.351049 9.524680 1.787230 1.785645 0.000000 2.408104 3.306540 7.108822 8.564812 6.123839 9.648866 4.619625 11.072241 3.898832 12.200280 1.104803 2.138278 2.176536 2.189117 7.091406 7.023178 8.840500 8.786024 6.434286 6.503681 9.587933 9.639644 4.481131 4.581056 11.240499 11.284370 4.315927 4.411101 13.187112 12.231634 12.195841 0.000000 4.206948 4.203169 8.920949 10.330485 7.873749 11.446413 6.446456 12.838921 5.563577 13.986639 2.190886 3.466531 1.104799 2.798586 8.726560 9.041260 10.399271 10.664975 8.311683 7.963278 11.542257 11.298931 6.606534 6.163285 13.105925 12.892057 6.112315 5.617941 14.956612 13.904292 14.108795 2.522832 0.000000 3.803347 3.018064 8.504067 9.774453 7.264111 11.035904 6.022820 12.316333 4.860799 13.581468 2.199411 2.763548 1.104798 2.812834 8.406574 8.791927 9.702805 10.039065 7.619839 7.167689 11.261358 10.964042 6.415012 5.872915 12.523946 12.257202 5.322920 4.642986 14.479654 13.559593 13.806772 3.097710 1.791748 0.000000 3.128611 3.547670 7.443499 8.807780 6.417711 9.924580 5.070968 11.285029 4.285020 12.441175 2.211942 2.756678 1.104601 3.527485 7.177015 7.699453 8.791513 9.223211 6.980298 6.394509 10.119649 9.729477 5.436035 4.660398 11.608660 11.270165 5.043639 4.181432 13.391465 12.323620 12.640379 2.519688 1.790331 1.793675 0.000000 4.495740 4.016597 9.439567 10.819950 8.291103 12.006384 6.889219 13.371226 5.841687 14.572590 2.187117 3.481467 2.773561 1.104819 9.522708 9.369019 11.044419 10.912557 8.416302 8.582649 11.953345 12.075429 6.783025 6.990493 13.442582 13.550903 5.953982 6.182200 15.523914 14.667456 14.571438 2.560411 2.556037 3.113826 3.794357 0.000000 3.741783 3.231570 8.439840 9.743180 7.250853 10.967969 5.962563 12.274314 4.882296 13.510685 2.205554 2.817744 3.529519 1.104789 8.708191 8.299434 10.042882 9.691068 7.185623 7.650266 10.862927 11.179327 5.750962 6.324807 12.229378 12.510774 4.721132 5.402153 14.426513 13.719859 13.466495 2.523919 3.798515 3.845071 4.387075 1.790202 0.000000 4.073778 2.718664 8.985961 10.228009 7.655165 11.552588 6.438262 12.806060 5.123429 14.119534 2.188916 2.745582 2.840606 1.104026 9.182069 9.057454 10.339220 10.229381 7.661271 7.804674 11.610954 11.709098 6.525899 6.697018 12.803676 12.892361 5.067260 5.280104 14.999735 14.284185 14.207672 3.102655 3.201485 2.645606 3.850117 1.794606 1.786421 0.000000 2.9885811 0.1249204 0.1233821 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= 176 176 176 176 176 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= 8778 NPrTT= 43144 LenC2= 6972 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.56D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.852496271998 -621.010090216396 -0.157593944398 -621.153660877676 -0.143570661280 -620.058209390429 1.095451487248 -621.172898084312 -1.114688693883 -621.294145692062 -0.121247607751 -621.296051563215 -0.001905871152 -621.296348262100 -0.000296698885 -621.296373092261 -0.000024830161 -621.296577133866 -0.000204041605 -621.296576830402 0.000000303464 -621.296577337100 -0.000000506697 -621.296577393271 -0.000000056171 -621.296577406933 -0.000000013663 -621.296577407720 -0.000000000787 -621.296577407749 -0.000000000028 -621.296577407752 -0.000000000003 -621.296577408 17 6.189125336619e+02 -3.180254660963e+03 1.073217074046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 4160749568 MDV= 4002798018 LenX= 4002798018 LenY= 4002762233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03230460e-01 -6.01442301e-01 -1.93922803e-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 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010018728 -0.020734984 -0.008593160 0.001971739 0.039545135 0.016239561 0.002641826 0.003077240 0.001738122 -0.004063531 -0.003830361 -0.001295237 0.000704230 -0.004855345 -0.003034447 -0.003399464 0.008518980 0.003760184 -0.005106422 -0.000627464 -0.000594785 0.000257390 -0.005261577 -0.002571262 0.030756930 0.010474896 0.005485851 0.006493120 0.001770496 0.000776455 -0.003959763 0.002170219 -0.008243279 -0.021219585 -0.033713186 -0.015139202 0.003449417 -0.006718313 0.008343373 -0.003103773 0.005743088 -0.001677572 -0.000289828 -0.007387583 0.003288654 -0.000804455 -0.002627454 -0.007636025 0.000514173 0.002826906 0.007735849 0.000674669 0.007384696 -0.003463977 0.000088760 0.007585110 -0.003164163 0.000566433 0.002791656 0.007639752 0.000976334 -0.002701856 -0.007666606 0.000028349 -0.007392201 0.003389060 0.000213043 -0.000635548 -0.006943307 -0.000009850 -0.005137824 0.004579918 -0.000901205 0.007434924 -0.003046134 -0.002042263 0.003017367 0.007146527 -0.000602461 0.007864934 -0.001065660 -0.000343874 0.005318310 0.006208765 0.007980286 0.001488240 0.001210755 0.000456319 -0.006661625 0.003131568 0.001346451 -0.002584278 -0.006829300 0.005061584 -0.004919460 -0.001439795 -0.004712813 -0.003533661 -0.001878497 -0.003147689 0.004360238 0.003833549 0.004546511 -0.004664981 0.002334431 -0.003943641 -0.004957915 -0.001573078 0.000105317 0.004007099 -0.005150713 -0.001163536 0.003566084 0.004163825 0.039545135 0.007976726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.306580272830 -621.306620597504 -0.000040324674 -621.306620761320 -0.000000163816 -621.306620730676 0.000000030645 -621.306620865025 -0.000000134350 -621.306620869976 -0.000000004951 -621.306620870096 -0.000000000120 -621.306620870108 -0.000000000012 -621.306620870 8 6.180102455556e+02 -3.152630134530e+03 1.060045342033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 4160749568 MDV= 4002798018 LenX= 4002798018 LenY= 4002762233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.798788 -18.752681 -10.017653 -9.948591 -9.917711 -9.897179 -9.895680 -9.890779 -9.890266 -9.887435 -9.887371 -9.885738 -9.884981 -9.878726 -0.998451 -0.921132 -0.737851 -0.728324 -0.711516 -0.678774 -0.636598 -0.618066 -0.592839 -0.557912 -0.530898 -0.518664 -0.510229 -0.485667 -0.446240 -0.440303 -0.421319 -0.402881 -0.399964 -0.388580 -0.380521 -0.377115 -0.374549 -0.356400 -0.355044 -0.342203 -0.333978 -0.330778 -0.324274 -0.315530 -0.312193 -0.299917 -0.295722 -0.294895 -0.291053 -0.289031 -0.279591 -0.279328 -0.272782 -0.264740 -0.250312 -0.218590 -0.039199 0.052963 0.080884 0.082927 0.090325 0.097393 0.105024 0.116001 0.117605 0.122621 0.126973 0.136811 0.138053 0.149284 0.150027 0.156075 0.160454 0.162637 0.165863 0.171314 0.176195 0.178584 0.181699 0.184415 0.188253 0.191215 0.194466 0.200306 0.203715 0.210661 0.217224 0.220863 0.231727 0.235192 0.240981 0.241181 0.250565 0.263894 0.266358 0.273293 0.278335 0.282520 0.292658 0.301359 0.302427 0.307277 0.307758 0.318705 0.327918 0.330565 0.341640 0.348963 0.359760 0.368727 0.370252 0.386172 0.399948 0.411083 0.422603 0.431229 0.447025 0.451856 0.468803 0.477607 0.483654 0.495962 0.503254 0.509153 0.521782 0.525153 0.564246 0.567751 0.608190 0.650106 0.695852 0.728178 0.737665 0.794951 0.838955 0.842644 0.855181 0.880746 0.911123 0.916183 0.934653 0.953653 0.963845 0.973446 0.979343 0.988630 1.006483 1.009896 1.013610 1.045967 1.058839 1.072929 1.084411 1.086769 1.093582 1.100446 1.109166 1.114389 1.135679 1.145275 1.160255 1.163402 1.164223 1.170426 1.187780 1.224893 1.247523 1.257467 1.312853 1.381983 1.417799 1.527478 1.683072 1.748986 22.402709 22.478401 22.535830 22.573171 22.578899 22.612729 22.620910 22.641909 22.657154 22.667340 22.678662 22.687633 41.516690 41.553928 29.115672 29.117112 15.956703 15.958848 15.958067 15.957179 15.958257 15.957201 15.958149 15.958912 15.958200 15.958274 15.957168 15.957724 2.485043 2.814724 1.393976 1.381989 1.374755 1.431430 1.489744 1.354121 1.523374 1.515075 1.420853 1.248323 1.212971 1.779549 1.234852 0.970282 0.924312 1.433785 1.218940 1.381402 1.085340 1.369432 1.180248 1.057453 1.227839 1.068809 1.299108 1.211815 1.321541 1.171654 1.332117 1.283293 1.278097 1.356177 1.257334 1.762698 1.175632 1.049065 1.015457 1.529219 2.261335 2.394497 2.297354 2.034272 1.036029 1.062368 0.946575 1.199635 1.068222 1.061306 1.068509 1.077400 1.152050 1.332150 1.450054 0.842669 1.043331 1.195487 1.278262 1.253452 1.253612 1.445108 1.014534 0.863535 1.224963 1.154576 1.170686 1.100582 1.084692 1.207299 1.253028 1.420020 1.270601 1.264147 1.581957 1.517541 1.538016 1.474666 1.868839 1.370902 1.580707 1.420314 1.365938 1.334514 1.479539 1.333401 1.142790 1.414791 1.080451 1.800179 1.239127 1.499064 1.255578 1.611255 1.806207 1.760989 1.552617 1.506194 2.194270 2.462581 2.437466 2.104074 2.239995 1.652885 1.985089 2.258700 2.129773 2.828813 2.698928 2.649962 2.626368 1.281753 1.812657 1.537454 1.793311 2.068914 2.498075 2.343388 2.316033 2.447649 3.029431 2.859336 2.833724 3.042502 2.846335 3.024745 2.943630 3.143281 3.101368 3.125981 2.392957 3.044148 2.942364 3.084529 3.080994 2.454455 2.603480 2.817614 2.579297 2.615335 2.619895 2.616573 2.597677 2.707871 2.573608 2.569761 2.560016 2.631955 2.554338 2.583520 2.576336 2.648983 2.623929 2.829077 2.754063 3.000702 2.773821 2.843400 5.087382 5.265779 57.405780 57.414165 57.411984 57.406188 57.410054 57.405382 57.397279 57.393033 57.379158 57.379701 57.375607 57.371738 105.849546 105.841192 6.180102455556D+02 PT2102.300S Sun Jun 4 08:46:37 2017 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.226990 -0.217893 -0.388853 -0.384080 -0.388263 -0.365275 -0.405621 -0.367033 -0.294772 -0.703126 -0.183080 0.237689 -0.699238 -0.698304 0.197359 0.201393 0.193422 0.199149 0.199786 0.200822 0.196923 0.192754 0.214613 0.214086 0.201966 0.200859 0.220521 0.220494 0.217708 0.211756 0.212131 0.236198 0.224777 0.226827 0.230912 0.215780 0.221678 0.232924 0.00000 -9.89718 -9.89568 -9.89078 -9.89027 -9.88744 -9.88737 -9.88574 -9.88498 -9.87873 -0.99845 -0.92113 -0.73785 -0.72832 -0.71152 -0.67877 -0.63660 -0.61807 -0.59284 -0.55791 -0.53090 -0.51866 -0.51023 -0.48567 -0.44624 -0.44030 -0.42132 -0.40288 -0.39996 -0.38858 -0.38052 -0.37711 -0.37455 -0.35640 -0.35504 -0.34220 -0.33398 -0.33078 -0.32427 -0.31553 -0.31219 -0.29992 -0.29572 -0.29489 -0.29105 -0.28903 -0.27959 -0.27933 -0.27278 -0.26474 -0.25031 -0.21859 -0.03920 0.05296 0.08088 0.08293 0.09033 0.09739 0.10502 0.11600 0.11761 0.12262 0.12697 0.13681 0.13805 0.14928 0.15003 0.15608 0.16045 0.16264 0.16586 0.17131 0.17619 0.17858 0.18170 0.18442 0.18825 0.19121 0.19447 0.20031 0.20372 0.21066 0.21722 0.22086 0.23173 0.23519 0.24098 0.24118 0.25057 0.26389 0.26636 0.27329 0.27833 0.28252 0.29266 0.30136 0.30243 0.30728 0.30776 0.31870 0.32792 0.33056 0.34164 0.34896 0.35976 0.36873 0.37025 0.38617 0.39995 0.41108 0.42260 0.43123 0.44702 0.45186 0.46880 0.47761 0.48365 0.49596 0.50325 0.50915 0.52178 0.52515 0.56425 0.56775 0.60819 0.65011 0.69585 0.72818 0.73766 0.79495 0.83895 0.84264 0.85518 0.88075 0.91112 0.91618 0.93465 0.95365 0.96384 0.97345 0.97934 0.98863 1.00648 1.00990 1.01361 1.04597 1.05884 1.07293 1.08441 1.08677 1.09358 1.10045 1.10917 1.11439 1.13568 1.14528 1.16025 1.16340 1.16422 1.17043 1.18778 1.22489 1.24752 1.25747 1.31285 1.38198 1.41780 1.52748 1.68307 1.74899 22.40271 22.47840 22.53583 22.57317 22.57890 22.61273 22.62091 22.64191 22.65715 22.66734 22.67866 22.68763 41.51669 41.55393 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 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1.30211 0.52773 -0.02632 0.10665 -0.03387 0.37844 0.60117 -0.27120 -1.07116 0.69799 -0.34294 -0.89098 0.45820 -0.23726 0.08040 0.14615 0.24890 -0.35161 0.05515 0.15915 0.04011 0.01383 0.03498 -0.09230 -0.03400 -0.01266 -0.00122 -0.06800 0.04438 0.01698 0.11302 0.01221 0.04874 0.02795 0.01017 -0.00113 -0.00808 0.00760 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 H 1S 2S 16 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|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 1.13243 0.85924 0.95409 0.89538 0.97777 1.19403 1.23664 0.15631 0.40805 0.45096 1.13253 0.85916 0.97617 0.85358 1.30456 1.04925 1.02329 0.45354 0.24133 0.35436 1.17431 0.81422 0.72379 0.61941 0.85722 0.88469 0.90970 0.04623 0.15287 0.19563 1.17431 0.81422 0.72379 0.61851 0.85888 0.88450 0.90825 0.04621 0.15280 0.18944 1.17430 0.81424 0.72277 0.62156 0.85482 0.88719 0.91133 0.05547 0.15025 0.18440 1.17432 0.81424 0.72493 0.61189 0.85827 0.88353 0.90762 0.03960 0.14991 0.18862 1.17427 0.81421 0.72441 0.61680 0.85363 0.89222 0.92313 0.05295 0.14497 0.19640 1.17431 0.81428 0.72450 0.60712 0.85264 0.88609 0.91008 0.04850 0.15091 0.18786 1.17444 0.81413 0.74725 0.62315 0.74799 0.87722 0.95007 0.02803 0.12281 0.19926 1.17426 0.81436 0.72496 0.68436 0.88476 0.90109 0.91289 0.17015 0.20248 0.22658 1.17431 0.81413 0.72617 0.58786 0.86296 0.88104 0.88411 0.06646 0.10162 0.08321 1.17469 0.81388 0.80940 0.25423 0.83732 0.84670 0.73666 0.03858 0.07540 0.15318 1.17427 0.81434 0.72664 0.69411 0.91555 0.91085 0.87336 0.22077 0.20740 0.14885 1.17425 0.81436 0.72525 0.69482 0.87814 0.91193 0.91529 0.17451 0.18651 0.21506 0.51364 0.29200 0.51358 0.29216 0.51350 0.29628 0.51354 0.29611 0.51335 0.29206 0.51333 0.29226 0.51347 0.29824 0.51352 0.29815 0.51212 0.27587 0.51226 0.27669 0.51418 0.29048 0.51414 0.29071 0.51290 0.26213 0.51297 0.26218 0.51136 0.27286 0.51094 0.27928 0.51092 0.27921 0.51334 0.24988 0.51045 0.26894 0.50865 0.26166 0.51072 0.26286 0.51064 0.27590 0.51085 0.26867 0.50747 0.25499 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.264893 -0.247769 -0.378065 -0.370921 -0.376332 -0.352924 -0.392990 -0.356295 -0.284352 -0.695887 -0.181873 0.259971 -0.686137 -0.690102 0.194359 0.194266 0.190218 0.190344 0.194587 0.194410 0.188293 0.188327 0.212003 0.211042 0.195336 0.195149 0.224975 0.224845 0.215784 0.209779 0.209865 0.236783 0.220612 0.229693 0.226427 0.213454 0.220482 0.237539 0.00000 4.81256996e-01 -5.99440008e-01 -2.05917754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2232 -1.5236 -0.5234 2.0228 -88.3264 -92.7512 -87.9609 9.3722 3.4371 -2.8264 1.3531 -3.0717 1.7186 9.3722 3.4371 -2.8264 -80.1690 3.0432 -2.3289 -0.8517 -35.9412 -14.3729 -11.1113 2.8701 -3.8734 5.5864 -11060.2062 -415.8814 -276.1365 202.3071 95.1971 -12.0432 -12.3055 9.1522 2.1127 -1983.6526 -1903.6916 -116.5365 -32.1702 20.0670 -14.5161 0 -621.3066209 8.601E-9 1.264E-5 1.0060126,-2.2837607,1.2777481,6.968005,2.5553837,-2.1013636 C01 [X(C12H24O2)] 0.481257 -0.59944 -0.2059178 @ -0.000003427 0.000039906 -0.000009608 -0.000005474 0.000019556 -0.000001472 0.000008585 -0.000003812 0.000000463 -0.000007595 0.000005088 -0.000001843 -0.000008457 0.000003772 -0.000005659 0.000000049 -0.000004206 -0.000000053 0.000012247 -0.000002067 0.000003187 0.000002452 0.000006405 -0.000002495 -0.000028105 -0.000033042 0.000005787 0.000001863 0.000002720 0.000001267 -0.000056856 -0.000016558 0.000008647 0.000043613 -0.000027418 -0.000002785 0.000014396 0.000032930 -0.000023374 0.000027920 -0.000005730 -0.000000193 0.000000076 0.000000079 0.000009825 -0.000000313 -0.000007226 -0.000000581 0.000001003 0.000012240 -0.000002441 -0.000000504 0.000000798 -0.000012490 -0.000001312 0.000000290 -0.000010615 0.000001586 0.000010118 -0.000003487 0.000000938 -0.000005878 -0.000000014 -0.000000253 0.000001069 0.000009927 -0.000002957 -0.000010609 -0.000001799 0.000001137 0.000001484 0.000013199 -0.000000873 0.000002561 -0.000012187 -0.000000235 0.000011899 -0.000001559 0.000003575 0.000000567 -0.000016858 -0.000005173 0.000018904 -0.000005480 0.000000839 0.000006511 -0.000000759 -0.000001192 0.000002556 0.000010719 -0.000000533 -0.000005334 0.000000148 0.000008846 -0.000012587 0.000010247 0.000000274 -0.000008896 0.000014285 -0.000000459 -0.000000710 0.000014144 0.000007701 0.000003422 0.000021403 -0.000008821 -0.000012854 0.000007767 0.000002484 -0.000024213 -0.000006117 -0.000007044 -0.000001735 -0.000009148 176.12719999999996 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000061024 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8317.inp" -scrdir="/scratch/" chk=000061024-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 000061024 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000095 0.000026 0.096228 0.027929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.999821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.2679407376 188 432 188 56 56 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 0 176.12719999999996 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330205 0.000000 5.010105 6.668809 0.000000 6.366121 7.771999 1.545354 0.000000 3.831641 5.220132 1.545312 2.579627 0.000000 7.591979 9.182150 2.582007 1.545365 3.963489 0.000000 2.434735 4.246923 2.575639 3.959999 1.546997 5.157641 0.000000 8.929489 10.339799 3.965401 2.582179 5.161805 1.545973 6.505331 0.000000 1.495682 2.751657 3.929343 5.124434 2.544811 6.473201 1.528454 7.706605 0.000000 10.168294 11.720691 5.158425 3.960795 6.503952 2.576421 7.734051 1.544104 9.033685 0.000000 2.414113 2.480282 7.400370 8.778335 6.242460 9.978051 4.833147 11.337032 3.801366 12.551710 0.000000 1.399063 1.253523 6.293516 7.566695 4.990404 8.868582 3.735176 10.147364 2.456606 11.441457 1.526489 0.000000 3.297290 3.202209 8.043963 9.406892 6.918126 10.584872 5.547918 11.937496 4.565769 13.136190 1.555043 2.502659 0.000000 3.638476 2.970691 8.586779 9.915921 7.367005 11.157758 6.030782 12.480259 4.885112 13.727150 1.545882 2.521740 2.560011 0.000000 5.125753 6.934851 1.109877 2.180362 2.180264 2.810961 2.804227 4.254206 4.221066 5.276601 7.432878 6.447572 7.899696 8.742270 0.000000 5.119702 6.932782 1.109982 2.180220 2.180081 2.811769 2.800592 4.253713 4.220085 5.276884 7.443102 6.445349 8.232680 8.556890 1.776089 0.000000 6.557867 7.771360 2.180343 1.110291 2.807617 2.179837 4.250302 2.810862 5.241994 4.249651 8.944825 7.674955 9.434207 10.120196 2.536165 3.095794 0.000000 6.553539 7.770389 2.180171 1.110170 2.808131 2.179889 4.248177 2.809586 5.241872 4.249102 8.953701 7.673675 9.715096 9.960979 3.095691 2.534974 1.776101 0.000000 4.139908 5.221330 2.178967 2.804785 1.109921 4.248165 2.185058 5.275342 2.777570 6.679923 6.491165 5.155335 7.335467 7.432183 3.094703 2.535364 3.126766 2.575572 0.000000 4.142926 5.221349 2.178953 2.808142 1.110026 4.249869 2.185446 5.279254 2.775633 6.682526 6.474901 5.154234 6.955010 7.640813 2.532834 3.094642 2.578570 3.133149 1.776576 0.000000 7.666971 9.378351 2.811803 2.181330 4.253553 1.110317 5.275597 2.179593 6.656137 2.802452 10.012006 8.979415 10.730948 11.137267 3.134569 2.584699 3.096334 2.536875 4.444304 4.786415 0.000000 7.672130 9.380142 2.813275 2.181414 4.254106 1.110216 5.278735 2.179533 6.657357 2.801950 10.005628 8.981813 10.478922 11.281341 2.585511 3.138282 2.535759 3.096348 4.785344 4.443760 1.776039 0.000000 2.645951 4.638365 2.817783 4.257892 2.186981 5.288889 1.107106 6.695494 2.161757 7.825686 4.890213 3.975695 5.811936 5.977753 3.144041 2.586861 4.792827 4.447252 2.540650 3.102175 5.171553 5.473199 0.000000 2.652719 4.642475 2.814986 4.258490 2.187091 5.287451 1.107066 6.696507 2.162539 7.825118 4.870543 3.977288 5.325011 6.237911 2.587790 3.133945 4.453437 4.791456 3.101947 2.543768 5.465335 5.173297 1.778685 0.000000 9.060517 10.335335 4.249944 2.808104 5.276540 2.178353 6.681208 1.109177 7.781849 2.182067 11.469732 10.223914 12.178287 12.512478 4.785182 4.442570 3.132256 2.578534 5.154103 5.456278 2.533104 3.093283 6.813870 7.044005 0.000000 9.064610 10.336622 4.250733 2.807953 5.276707 2.178340 6.683438 1.109294 7.782592 2.181859 11.463898 10.225720 11.956706 12.640503 4.445060 4.785496 2.579656 3.129927 5.450385 5.158226 3.093395 2.533194 7.045169 6.819869 1.774680 0.000000 2.122668 2.694619 4.272184 5.301866 2.831368 6.709789 2.200148 7.844985 1.105947 9.221562 4.137063 2.715499 5.121885 4.917837 4.804212 4.462690 5.480030 5.184135 2.608574 3.155560 6.835503 7.063410 2.538998 3.102333 7.762668 7.963615 0.000000 2.123419 2.696857 4.274891 5.308900 2.837273 6.714281 2.200675 7.852615 1.106155 9.227150 4.104792 2.710106 4.549247 5.224884 4.461142 4.805637 5.191561 5.491268 3.167665 2.613013 7.066427 6.837045 3.102040 2.536500 7.973930 7.771210 1.789772 0.000000 11.097379 12.544460 6.098566 4.780695 7.358585 3.540074 8.665047 2.204775 9.902706 1.105606 13.496734 12.336347 14.079268 14.650794 6.266056 6.266929 4.937709 4.938150 7.457969 7.460640 3.819944 3.817692 8.795458 8.795337 2.531911 2.528936 10.038792 10.045357 0.000000 10.265634 11.911193 5.315095 4.282043 6.719976 2.841208 7.852601 2.197943 9.202296 1.106473 12.611413 11.566015 13.088514 13.865101 5.198956 5.495701 4.471490 4.812258 7.066260 6.840249 3.162019 2.613447 7.989421 7.786741 3.108248 2.549057 9.516250 9.351199 1.787246 0.000000 10.266318 11.913518 5.318619 4.284976 6.723326 2.845024 7.854945 2.198267 9.205410 1.106508 12.621260 11.568449 13.296975 13.752118 5.498997 5.202849 4.815352 4.473059 6.841831 7.071936 2.618176 3.166906 7.789675 7.989595 2.546998 3.108302 9.351049 9.524680 1.787230 1.785646 0.000000 2.408104 3.306540 7.108821 8.564812 6.123838 9.648866 4.619625 11.072241 3.898832 12.200279 1.104803 2.138278 2.176536 2.189117 7.091406 7.023178 8.840499 8.786024 6.434285 6.503681 9.587933 9.639644 4.481131 4.581056 11.240499 11.284369 4.315927 4.411101 13.187112 12.231634 12.195840 0.000000 4.206949 4.203169 8.920949 10.330486 7.873749 11.446414 6.446457 12.838921 5.563578 13.986639 2.190886 3.466531 1.104799 2.798586 8.726560 9.041261 10.399272 10.664976 8.311683 7.963279 11.542257 11.298931 6.606534 6.163285 13.105926 12.892057 6.112315 5.617941 14.956613 13.904293 14.108795 2.522833 0.000000 3.803347 3.018064 8.504066 9.774453 7.264110 11.035905 6.022821 12.316333 4.860799 13.581468 2.199411 2.763548 1.104798 2.812834 8.406574 8.791928 9.702805 10.039066 7.619838 7.167689 11.261358 10.964042 6.415012 5.872915 12.523946 12.257202 5.322921 4.642986 14.479655 13.559593 13.806771 3.097710 1.791748 0.000000 3.128611 3.547669 7.443498 8.807780 6.417710 9.924580 5.070968 11.285028 4.285020 12.441174 2.211942 2.756678 1.104602 3.527485 7.177015 7.699453 8.791512 9.223210 6.980297 6.394508 10.119649 9.729476 5.436035 4.660398 11.608660 11.270164 5.043639 4.181432 13.391465 12.323620 12.640379 2.519689 1.790332 1.793675 0.000000 4.495740 4.016597 9.439567 10.819950 8.291102 12.006384 6.889220 13.371226 5.841687 14.572589 2.187117 3.481467 2.773561 1.104819 9.522708 9.369019 11.044419 10.912557 8.416301 8.582648 11.953344 12.075429 6.783025 6.990493 13.442583 13.550902 5.953981 6.182199 15.523914 14.667456 14.571437 2.560411 2.556038 3.113825 3.794357 0.000000 3.741784 3.231571 8.439840 9.743180 7.250852 10.967969 5.962564 12.274314 4.882297 13.510685 2.205554 2.817745 3.529519 1.104790 8.708191 8.299435 10.042882 9.691069 7.185623 7.650266 10.862928 11.179327 5.750963 6.324807 12.229379 12.510774 4.721132 5.402153 14.426513 13.719860 13.466495 2.523919 3.798516 3.845072 4.387076 1.790202 0.000000 4.073777 2.718663 8.985960 10.228008 7.655164 11.552588 6.438262 12.806059 5.123429 14.119534 2.188916 2.745582 2.840605 1.104026 9.182069 9.057454 10.339220 10.229381 7.661270 7.804674 11.610954 11.709097 6.525898 6.697017 12.803675 12.892360 5.067259 5.280103 14.999735 14.284185 14.207671 3.102655 3.201486 2.645607 3.850117 1.794606 1.786421 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,13,14,8,6,4,3,5,7,9,11,12,2,1/E:(2,3)/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;;s1s2s11;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9885815 0.1249204 0.1233821 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= 8778 NPrTT= 43144 LenC2= 6972 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.56D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.886953047808 -621.030719826073 -0.143766778265 -621.126690372896 -0.095970546823 -620.338005097510 0.788685275386 -621.233447658684 -0.895442561174 -621.293728497490 -0.060280838806 -621.305619858867 -0.011891361376 -621.306242560748 -0.000622701882 -621.306281556650 -0.000038995902 -621.306641090863 -0.000359534212 -621.306641117488 -0.000000026625 -621.306641239853 -0.000000122365 -621.306641306978 -0.000000067125 -621.306641326777 -0.000000019799 -621.306641328257 -0.000000001480 -621.306641328291 -0.000000000034 -621.306641328294 -0.000000000002 -621.306641328 17 6.180101806939e+02 -3.152630115299e+03 1.060045352539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210922. 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= 17766 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= 7.39D-15 1.00D-09 XBig12= 1.30D+02 3.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 2.02D+01 1.61D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 7.76D-02 2.95D-02. 113 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 2.29D-05 4.91D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.02D-09 2.22D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 2.91D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.981 -0.060 121.074 0.385 -1.668 112.446 219.562 6.262 216.148 -3.089 -11.322 189.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.900S Sun Jun 4 08:53:39 2017 -18.79879 -18.75268 -10.01765 -9.94859 -9.91771 -9.89718 -9.89568 -9.89078 -9.89027 -9.88744 -9.88737 -9.88574 -9.88498 -9.87873 -0.99845 -0.92113 -0.73785 -0.72833 -0.71152 -0.67877 -0.63660 -0.61807 -0.59284 -0.55791 -0.53090 -0.51866 -0.51023 -0.48567 -0.44624 -0.44030 -0.42132 -0.40288 -0.39997 -0.38858 -0.38052 -0.37711 -0.37455 -0.35640 -0.35504 -0.34220 -0.33398 -0.33078 -0.32427 -0.31553 -0.31219 -0.29992 -0.29572 -0.29489 -0.29105 -0.28903 -0.27959 -0.27933 -0.27278 -0.26474 -0.25031 -0.21859 -0.03920 0.05297 0.08089 0.08293 0.09033 0.09740 0.10503 0.11600 0.11761 0.12262 0.12698 0.13681 0.13805 0.14929 0.15003 0.15608 0.16046 0.16264 0.16587 0.17132 0.17620 0.17858 0.18170 0.18442 0.18825 0.19121 0.19446 0.20030 0.20372 0.21067 0.21722 0.22087 0.23173 0.23520 0.24098 0.24118 0.25057 0.26390 0.26636 0.27329 0.27834 0.28253 0.29266 0.30136 0.30243 0.30728 0.30776 0.31871 0.32792 0.33057 0.34164 0.34896 0.35976 0.36873 0.37025 0.38618 0.39995 0.41109 0.42261 0.43123 0.44704 0.45186 0.46880 0.47761 0.48365 0.49596 0.50326 0.50915 0.52178 0.52516 0.56425 0.56777 0.60819 0.65010 0.69585 0.72818 0.73766 0.79495 0.83896 0.84264 0.85519 0.88075 0.91111 0.91618 0.93465 0.95365 0.96384 0.97344 0.97934 0.98863 1.00648 1.00989 1.01361 1.04597 1.05884 1.07293 1.08441 1.08677 1.09358 1.10044 1.10916 1.11439 1.13568 1.14527 1.16025 1.16340 1.16422 1.17042 1.18778 1.22490 1.24752 1.25747 1.31285 1.38198 1.41780 1.52748 1.68307 1.74899 22.40271 22.47840 22.53583 22.57317 22.57890 22.61272 22.62091 22.64190 22.65716 22.66734 22.67866 22.68763 41.51669 41.55393 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.264894 -0.247778 -0.378046 -0.370912 -0.376306 -0.352894 -0.393029 -0.356339 -0.284289 -0.695840 -0.181849 0.259950 -0.686136 -0.690135 0.194350 0.194258 0.190213 0.190338 0.194577 0.194402 0.188285 0.188317 0.212011 0.211042 0.195342 0.195153 0.224954 0.224821 0.215776 0.209769 0.209854 0.236786 0.220614 0.229700 0.226435 0.213459 0.220489 0.237549 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 O O C C C C C C C C C C C C -0.264894 -0.247778 0.010562 0.009639 0.012674 0.023708 0.030024 0.034156 0.165486 -0.060440 0.054937 0.259950 -0.009386 -0.018638 0.00000 -4.78124959e-01 -6.11824959e-01 1.74362343e-01 1.84980928e+02 -6.03216271e-02 1.21074446e+02 3.85247649e-01 -1.66806026e+00 1.12445856e+02 -0.0008 -0.0006 -0.0001 5.7403 7.9427 14.8659 22.7726 26.4982 38.2415 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 14.5530 24.9001 37.9889 41.6454 56.5536 85.2875 96.5892 104.6674 130.7892 148.6012 158.7501 167.1343 180.0753 201.4150 227.0112 232.4378 261.7259 280.6493 299.0742 328.3480 374.7395 430.5104 474.9441 511.3394 639.3099 715.3264 722.5994 730.5785 752.6082 794.4383 813.2364 858.5092 874.0268 890.6880 928.3726 937.6650 940.1547 961.6351 995.2105 1011.5115 1023.2459 1047.8752 1077.4915 1080.2500 1087.0646 1097.3838 1106.1635 1115.6393 1126.5535 1150.0528 1176.7784 1187.9641 1222.2790 1223.5216 1258.5874 1265.6061 1277.6182 1284.4720 1294.2244 1296.8406 1303.3999 1305.7386 1335.1151 1342.9466 1357.1189 1360.0297 1373.5753 1378.9582 1390.9721 1396.8279 1461.7776 1462.5823 1465.5587 1467.4126 1469.0352 1471.0745 1474.3308 1477.1587 1478.4390 1480.4429 1486.6235 1489.3610 1490.5455 1637.1652 2951.8668 2953.6865 2956.7364 2963.7665 2969.6000 2972.3153 2983.6838 2986.4658 2987.9776 2989.9490 2994.6649 3000.4193 3006.8619 3023.3587 3032.6238 3037.5294 3046.4016 3068.9388 3070.9489 3074.4424 3082.8690 3086.0901 3088.7414 3097.8781 3.0133 4.8408 3.9127 1.8014 3.4366 1.6185 3.7727 2.6874 1.8462 2.2437 2.6826 3.6671 2.9375 1.0794 1.1338 1.2383 3.5036 2.6408 3.0459 3.8929 2.9816 2.9896 3.1348 3.6352 3.2791 6.0532 1.0636 1.0806 1.1094 1.1661 4.6407 1.2099 4.0625 1.9414 1.1927 1.2268 3.1499 1.4326 4.5185 1.1179 3.6072 3.2089 2.4754 2.3152 2.3155 1.7487 2.9184 2.7964 2.9929 1.4546 1.8644 1.6525 1.2895 1.3767 1.2508 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