Gaussian 09 GINC-KIMIK2069 CBGUSER 000201681 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29702.inp" -scrdir="/scratch/" chk=000201681.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201681 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 16 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 7 8 4 7 8 22 5 6 11 14 12 15 9 10 10 16 17 13 18 13 19 23 24 25 26 27 28 29 20 30 21 31 32 33 34 35 36 37 21 38 39 1.2002 1.2002 1.507 1.5399 1.5399 1.1256 1.4124 1.414 1.411 1.4974 1.4097 1.4988 1.5025 1.5025 1.4149 1.3842 1.3842 1.3986 1.4977 1.399 1.4974 1.0893 1.0986 1.0979 1.0986 1.1001 1.1001 1.0968 1.4096 1.0908 1.4096 1.0908 1.0993 1.0978 1.0993 1.0993 1.0993 1.0978 1.3943 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 7 7 8 3 3 5 4 4 11 4 4 12 1 1 3 2 2 3 7 7 10 8 8 9 5 5 13 6 6 13 11 11 12 5 5 5 24 24 25 6 6 6 27 27 28 9 9 20 10 10 21 11 11 11 32 32 33 12 12 12 35 35 36 16 16 21 17 17 20 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 22 8 22 22 5 6 6 11 14 14 12 15 15 3 9 9 3 10 10 10 16 16 9 17 17 13 18 18 13 19 19 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 20 39 39 114.0145 114.0132 110.0965 105.8375 106.1387 106.1401 120.6939 118.7348 120.5713 119.3014 120.9418 119.7568 119.4658 120.4982 120.036 126.6763 126.5545 106.7206 126.6766 126.5549 106.721 110.2895 128.6949 121.0154 110.2895 128.6949 121.0154 119.7557 121.8876 118.3567 119.6058 121.8914 118.5028 121.3 119.3679 119.3321 111.6689 113.1858 111.6684 105.685 108.5578 105.6854 111.0901 111.0821 113.389 108.6041 106.1882 106.1933 118.1006 120.9132 120.9861 118.1007 120.9132 120.9861 111.2658 112.4586 111.2653 106.8269 107.9307 106.8272 111.2601 111.2545 112.4697 107.8997 106.8445 106.8461 120.884 119.2252 119.8908 120.8839 119.2253 119.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 8 8 22 22 4 4 8 8 22 22 4 4 7 7 22 22 3 3 6 6 3 3 5 5 4 4 14 14 4 4 4 11 11 11 4 4 15 15 4 4 4 12 12 12 1 1 3 3 2 2 3 3 7 7 16 16 7 7 10 10 8 8 9 9 5 5 18 18 5 5 5 13 13 13 6 6 19 19 6 6 6 13 13 13 9 9 30 30 10 10 31 31 16 16 38 38 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 5 6 5 6 1 9 1 9 1 9 2 10 2 10 2 10 11 14 11 14 12 15 12 15 13 18 13 18 24 25 26 24 25 26 13 19 13 19 27 28 29 27 28 29 10 16 10 16 9 17 9 17 8 17 8 17 20 30 20 30 21 31 21 31 12 23 12 23 32 33 34 32 33 34 11 23 11 23 35 36 37 35 36 37 21 38 21 38 20 39 20 39 17 39 17 39 -60.8411 119.1611 60.8652 -119.1325 -179.9875 0.0148 -52.6566 129.7569 -178.7765 3.6371 68.7102 -108.8762 52.6338 -129.7542 178.7545 -3.6336 -68.7332 108.8788 179.9989 -0.003 -0.0035 179.9946 179.9998 0.0073 0.0021 -179.9904 0.002 -179.9986 -179.9961 0.0033 60.8885 -179.9915 -60.8713 -119.1134 0.0066 119.1267 0.0007 -179.9939 179.9932 -0.0013 -60.406 60.6007 -179.9022 119.6015 -119.3918 0.1053 -179.9312 -0.1043 -2.3409 177.486 179.9468 0.125 2.3311 -177.4908 0.0062 179.8439 -179.8361 0.0016 -179.8468 0.1455 -0.0363 179.9561 179.8391 -0.1493 0.0341 -179.9543 0.0007 179.9992 -179.9987 -0.0002 60.1881 179.9903 -60.2076 -119.8125 -0.0104 119.7918 -0.0021 179.9995 179.9926 -0.0058 -60.1199 60.2252 -179.9482 119.8855 -119.7693 0.0572 0.0353 -179.9736 -179.9571 0.0341 -0.035 179.9753 179.9534 -0.0363 0.0004 179.99 -179.9907 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11867 LenP2D= 38476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00664 0.00781 0.00796 0.00798 0.00800 0.00937 0.01414 0.01454 0.01460 0.01528 0.01530 0.01582 0.01709 0.01919 0.01972 0.02024 0.02057 0.02064 0.02071 0.02105 0.02124 0.02160 0.02164 0.02327 0.02915 0.04180 0.05529 0.05918 0.07065 0.07068 0.07134 0.07146 0.07189 0.07221 0.07222 0.07236 0.15085 0.15269 0.15819 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16017 0.16025 0.16095 0.21063 0.22000 0.22281 0.22796 0.23515 0.24511 0.24888 0.24940 0.24984 0.25001 0.25007 0.25015 0.25364 0.25997 0.28154 0.29195 0.29895 0.31008 0.31090 0.32014 0.32529 0.32628 0.32659 0.33465 0.33671 0.33675 0.33762 0.33763 0.33765 0.33800 0.33854 0.33858 0.33922 0.33930 0.34027 0.34595 0.34724 0.34730 0.34752 0.34773 0.34879 0.38592 0.38854 0.41187 0.41426 0.42969 0.43535 0.45003 0.45587 0.45742 0.46999 0.47969 0.49272 0.54319 0.75726 1.04736 RFO step: Lambda=-3.44883882D-07. 1 2 0.00107023 0.00000072 0.00000056 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.37351 2.37351 2.88123 2.93698 2.93698 2.09794 2.69881 2.69743 2.68982 2.87569 2.69199 2.88022 2.82851 2.82851 2.68018 2.66426 2.66426 2.67130 2.87525 2.67000 2.87561 2.07372 2.09036 2.07946 2.09037 2.09249 2.09250 2.07934 2.67185 2.06863 2.67185 2.06863 2.09137 2.08514 2.09137 2.09147 2.09146 2.08498 2.68921 2.07024 2.07024 2.05313 2.05316 1.88573 1.81188 1.81640 1.81627 2.08793 2.07678 2.11847 2.07849 2.10556 2.09914 2.07965 2.10708 2.09645 2.20396 2.20054 1.87819 2.20399 2.20059 1.87822 1.92134 2.24792 2.11393 1.92133 2.24792 2.11393 2.07472 2.13251 2.07596 2.07318 2.13459 2.07542 2.14185 2.07073 2.07061 1.95026 1.95018 1.95026 1.86496 1.87832 1.86496 1.94934 1.94933 1.94847 1.88255 1.86475 1.86477 2.05901 2.10027 2.12391 2.05901 2.10027 2.12391 1.95472 1.93117 1.95472 1.87472 1.86969 1.87472 1.95530 1.95530 1.92915 1.87016 1.87493 1.87493 2.11025 2.09167 2.08127 2.11025 2.09167 2.08127 -1.09407 2.04763 1.09344 -2.04804 3.14120 -0.00028 -0.72289 2.45097 -3.02511 0.14875 1.36195 -1.74738 0.71942 -2.45061 3.02163 -0.14841 -1.36534 1.74782 -3.14149 0.00000 -0.00001 3.14149 3.14149 -0.00009 0.00000 -3.14157 0.00000 3.14158 -3.14149 0.00008 1.05300 -3.14150 -1.05283 -2.08869 -0.00001 2.08866 0.00001 -3.14158 3.14158 0.00000 -1.05479 1.05517 -3.14140 2.08681 -2.08641 0.00021 3.07590 -0.06562 -0.09788 3.04378 -3.07305 0.06891 0.09691 -3.04431 0.00060 -3.14132 -3.14105 0.00021 3.13995 -0.00031 -0.00157 3.14136 -3.14070 -0.00014 0.00130 -3.14133 0.00001 3.14158 -3.14157 0.00001 1.05051 -3.14158 -1.05048 -2.09110 0.00000 2.09109 -0.00001 -3.14158 3.14158 0.00000 -1.05130 1.05113 3.14151 2.09029 -2.09046 -0.00008 0.00143 -3.13935 -3.14152 0.00088 -0.00143 3.13948 3.14122 -0.00106 0.00006 -3.14085 3.14085 -0.00006 0.00014 0.00015 0.00009 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00005 0.00010 -0.00012 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00007 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 0.00001 0.00001 0.00003 -0.00010 0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00000 0.00006 -0.00005 0.00000 0.00006 -0.00005 0.00003 -0.00007 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00010 0.00008 0.00006 0.00003 -0.00024 -0.00014 -0.00037 -0.00027 -0.00024 -0.00014 0.00032 0.00013 0.00045 0.00026 0.00032 0.00013 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00003 0.00002 -0.00007 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00008 -0.00006 -0.00006 -0.00009 -0.00007 0.00028 0.00025 0.00018 0.00015 -0.00035 -0.00033 -0.00016 -0.00014 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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-0.00009 0.00004 0.00000 0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00051 0.00040 0.00008 -0.00003 0.00036 0.00025 0.00027 -0.00151 0.00078 -0.00100 -0.00031 -0.00209 0.00322 0.00115 0.00272 0.00066 0.00373 0.00166 -0.00008 0.00003 0.00003 0.00014 0.00006 0.00006 -0.00005 -0.00005 0.00000 0.00002 -0.00011 -0.00009 -0.00029 -0.00013 0.00004 -0.00018 -0.00002 0.00015 0.00002 0.00001 0.00002 0.00001 0.00007 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00075 -0.00096 0.00103 0.00083 -0.00212 -0.00235 -0.00006 -0.00029 -0.00061 -0.00039 -0.00042 -0.00021 0.00034 0.00018 0.00012 -0.00004 0.00041 0.00027 0.00016 0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00008 0.00004 -0.00001 0.00007 0.00003 0.00002 -0.00006 0.00018 0.00010 -0.00002 -0.00007 0.00012 0.00007 -0.00006 -0.00001 0.00001 0.00006 2.37375 2.37375 2.88185 2.93678 2.93679 2.09781 2.69867 2.69742 2.68990 2.87572 2.69209 2.88032 2.82841 2.82841 2.68008 2.66428 2.66428 2.67123 2.87532 2.66997 2.87570 2.07373 2.09037 2.07938 2.09037 2.09247 2.09248 2.07927 2.67185 2.06860 2.67185 2.06860 2.09134 2.08512 2.09134 2.09144 2.09143 2.08496 2.68919 2.07023 2.07023 2.05289 2.05289 1.88500 1.81194 1.81706 1.81704 2.08830 2.07632 2.11857 2.07846 2.10556 2.09917 2.07958 2.10712 2.09649 2.20398 2.20050 1.87826 2.20399 2.20050 1.87826 1.92133 2.24790 2.11395 1.92133 2.24790 2.11395 2.07471 2.13268 2.07580 2.07317 2.13484 2.07517 2.14189 2.07069 2.07060 1.95025 1.95025 1.95026 1.86506 1.87807 1.86506 1.94937 1.94936 1.94837 1.88250 1.86480 1.86481 2.05898 2.10037 2.12384 2.05898 2.10037 2.12383 1.95473 1.93106 1.95473 1.87475 1.86972 1.87475 1.95533 1.95533 1.92906 1.87020 1.87493 1.87493 2.11025 2.09159 2.08134 2.11025 2.09159 2.08134 -1.09356 2.04803 1.09352 -2.04807 3.14156 -0.00003 -0.72262 2.44946 -3.02433 0.14775 1.36164 -1.74947 0.72264 -2.44946 3.02435 -0.14775 -1.36161 1.74948 -3.14157 0.00004 0.00003 -3.14156 3.14155 -0.00003 -0.00004 3.14156 0.00001 -3.14159 3.14159 -0.00001 1.05272 3.14156 -1.05279 -2.08886 -0.00002 2.08882 0.00003 -3.14157 -3.14158 0.00001 -1.05473 1.05522 -3.14134 2.08688 -2.08637 0.00026 3.07515 -0.06658 -0.09685 3.04461 -3.07517 0.06656 0.09685 -3.04461 0.00000 3.14147 -3.14147 0.00000 3.14029 -0.00013 -0.00145 3.14132 -3.14028 0.00013 0.00145 -3.14132 -0.00002 3.14158 3.14157 -0.00001 1.05052 3.14158 -1.05053 -2.09108 -0.00001 2.09106 0.00001 3.14159 -3.14158 0.00000 -1.05131 1.05121 3.14155 2.09028 -2.09039 -0.00005 0.00145 -3.13941 -3.14134 0.00099 -0.00145 3.13941 3.14134 -0.00099 0.00000 -3.14086 3.14086 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.008051 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.418262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 7 8 4 7 8 22 5 6 11 14 12 15 9 10 10 16 17 13 18 13 19 23 24 25 26 27 28 29 20 30 21 31 32 33 34 35 36 37 21 38 39 1.256 1.256 1.5247 1.5542 1.5542 1.1102 1.4282 1.4274 1.4234 1.5218 1.4245 1.5241 1.4968 1.4968 1.4183 1.4099 1.4099 1.4136 1.5215 1.4129 1.5217 1.0974 1.1062 1.1004 1.1062 1.1073 1.1073 1.1003 1.4139 1.0947 1.4139 1.0947 1.1067 1.1034 1.1067 1.1068 1.1068 1.1033 1.4231 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 7 7 8 3 3 5 4 4 11 4 4 12 1 1 3 2 2 3 7 7 10 8 8 9 5 5 13 6 6 13 11 11 12 5 5 5 24 24 25 6 6 6 27 27 28 9 9 20 10 10 21 11 11 11 32 32 33 12 12 12 35 35 36 16 16 21 17 17 20 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 22 8 22 22 5 6 6 11 14 14 12 15 15 3 9 9 3 10 10 10 16 16 9 17 17 13 18 18 13 19 19 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 20 39 39 117.6356 117.6372 108.0446 103.813 104.0719 104.0644 119.6295 118.9909 121.3797 119.0887 120.6394 120.2719 119.1553 120.7268 120.1179 126.2779 126.0814 107.6123 126.2792 126.0845 107.6143 110.0845 128.7963 121.1192 110.0844 128.7964 121.1192 118.8728 122.1836 118.9435 118.7847 122.3028 118.9125 122.7189 118.6439 118.6373 111.7419 111.737 111.7416 106.8546 107.6197 106.8543 111.6889 111.6883 111.6389 107.8621 106.8423 106.8433 117.9726 120.3365 121.6909 117.9725 120.3366 121.6909 111.997 110.6479 111.997 107.4133 107.1252 107.4134 112.0306 112.0307 110.532 107.1523 107.4253 107.4256 120.9082 119.8437 119.2481 120.9082 119.8437 119.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 8 8 22 22 4 4 8 8 22 22 4 4 7 7 22 22 3 3 6 6 3 3 5 5 4 4 14 14 4 4 4 11 11 11 4 4 15 15 4 4 4 12 12 12 1 1 3 3 2 2 3 3 7 7 16 16 7 7 10 10 8 8 9 9 5 5 18 18 5 5 5 13 13 13 6 6 19 19 6 6 6 13 13 13 9 9 30 30 10 10 31 31 16 16 38 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 5 6 5 6 1 9 1 9 1 9 2 10 2 10 2 10 11 14 11 14 12 15 12 15 13 18 13 18 24 25 26 24 25 26 13 19 13 19 27 28 29 27 28 29 10 16 10 16 9 17 9 17 8 17 8 17 20 30 20 30 21 31 21 31 12 23 12 23 32 33 34 32 33 34 11 23 11 23 35 36 37 35 36 37 21 38 21 38 20 39 20 39 17 39 17 -62.6857 117.3204 62.6497 -117.3442 179.9777 -0.0162 -41.4187 140.4301 -173.3261 8.5228 78.0339 -100.1172 41.2199 -140.4096 173.1264 -8.5031 -78.2281 100.1424 -179.9942 0.0002 -0.0005 -180.0061 179.994 -0.0052 0.0002 180.001 0.0002 -180.0009 180.0058 0.0046 60.3326 180.0053 -60.3227 -119.673 -0.0004 119.6717 0.0003 -179.9994 -180.0005 -0.0002 -60.4353 60.4569 -179.9887 119.5655 -119.5423 0.0121 176.2363 -3.7598 -5.6079 174.396 -176.0726 3.9483 5.5528 -174.4263 0.0346 180.0155 -179.969 0.0119 179.9056 -0.0175 -0.09 179.9868 -179.9486 -0.008 0.0744 -179.9851 0.0003 179.9992 180.0015 0.0003 60.19 180.0009 -60.188 -119.8112 -0.0002 119.8109 -0.0006 180.0005 -180.0009 0.0002 -60.2353 60.2251 179.9951 119.765 -119.7746 -0.0046 0.0822 -179.8714 -179.9958 0.0507 -0.0818 179.8791 179.9784 -0.0606 0.0036 -179.9575 179.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761255 0.000000 2.453449 2.453447 0.000000 3.074254 3.074092 1.506991 0.000000 3.616124 3.616167 2.537466 1.412371 0.000000 3.891487 3.891009 2.513827 1.414008 2.454731 0.000000 1.200179 3.624733 1.539880 2.555593 3.152409 3.623669 0.000000 3.624734 1.200180 1.539874 2.555570 3.152579 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6.213758 6.213816 5.124926 3.875336 4.385823 2.581039 6.189446 6.189619 7.506565 7.506641 3.852382 1.521708 2.528013 5.907496 3.002692 8.798106 8.798234 5.049240 0.000000 4.512611 5.222624 4.828721 6.137190 6.382449 7.348272 3.859894 4.287193 2.420080 2.806262 7.770183 8.579510 8.730248 5.467372 7.565172 1.413883 2.468040 8.451861 9.918408 0.000000 5.222583 4.512718 4.828741 6.137124 6.382155 7.348329 4.287194 3.859894 2.806263 2.420079 7.769860 8.579482 8.730056 5.466836 7.565430 2.468040 1.413883 8.451376 9.918464 1.423067 0.000000 2.885087 2.886242 1.110180 2.146107 3.450338 2.567654 2.118257 2.118155 2.986527 2.986687 4.604155 3.989797 4.783093 4.050324 2.342688 4.277263 4.277561 5.994677 5.019313 5.246564 5.246693 0.000000 6.323776 6.321837 5.422329 3.897668 3.432608 3.432320 6.297935 6.297832 7.495925 7.495695 2.165560 2.164873 1.097367 4.717566 4.718008 8.714942 8.714460 2.701203 2.699859 9.777517 9.777294 5.858024 0.000000 2.923917 4.146674 2.932225 2.896181 2.187793 4.247768 2.580332 3.319975 3.025361 3.417674 3.291645 4.904267 4.494497 1.106171 5.342554 3.844462 4.461333 3.756488 6.404413 4.777817 5.036159 4.004015 5.394867 0.000000 4.579270 4.574982 4.048904 3.482373 2.183330 4.672522 4.195198 4.194546 4.602264 4.601503 2.654915 4.904747 4.063657 1.100400 6.030744 5.461817 5.460337 2.489551 6.388936 6.189176 6.188506 5.132310 4.744111 1.772104 0.000000 4.149836 2.919484 2.932084 2.896112 2.187792 4.247664 3.320511 2.579568 3.418431 3.024671 3.291637 4.904171 4.494441 1.106177 5.342425 4.462662 3.843204 3.756525 6.404297 5.036876 4.777417 4.003695 5.394813 1.785502 1.772106 0.000000 3.712847 4.743137 2.921150 2.899716 4.251634 2.190103 3.644353 4.202793 4.876952 5.131008 4.905236 3.292566 4.494898 5.343609 1.107298 6.022985 6.436801 6.405088 3.757497 7.159356 7.335404 2.167615 5.394992 5.328691 6.299445 5.620441 0.000000 4.741475 3.715623 2.921363 2.899850 4.251714 2.190097 4.202694 3.645087 5.130996 4.877703 4.905215 3.292425 4.494789 5.343707 1.107301 6.436507 6.024087 6.405053 3.757248 7.335509 7.160074 2.167563 5.394834 5.620724 6.299491 5.328656 1.790080 0.000000 5.263209 5.265217 4.036486 3.483276 4.673449 2.184175 5.109819 5.110316 6.324013 6.324393 4.902875 2.652988 4.061068 6.028917 1.100339 7.581550 7.582256 6.386934 2.488457 8.652757 8.653071 3.427127 4.741356 6.297017 6.854611 6.296938 1.772820 1.772834 0.000000 2.947264 5.769284 4.359536 5.495785 5.784895 6.591461 2.909043 4.566438 2.178314 3.453740 7.081431 7.753048 7.934031 5.092838 6.820642 1.094672 3.970187 7.823454 9.027299 2.196256 3.468571 4.746023 8.947427 4.134202 5.837687 5.112317 6.203990 6.896412 7.848941 0.000000 5.769349 2.947484 4.359606 5.495568 5.783874 6.591687 4.566442 2.909046 3.453741 2.178315 7.080315 7.752976 7.933380 5.090988 6.821580 3.970187 1.094672 7.821792 9.027521 3.468572 2.196256 4.746439 8.946670 5.110469 5.835398 4.132178 6.897095 6.205512 7.850088 5.064730 0.000000 5.572501 6.297300 5.371369 4.260348 2.921271 4.920330 5.593702 5.969982 6.420638 6.613817 2.191170 4.518833 3.272686 2.988672 6.420599 7.297098 7.638745 1.106704 5.745916 8.228297 8.380320 6.295701 3.474119 3.471808 2.308647 3.902997 6.753329 6.985334 6.962144 7.449071 8.029837 0.000000 6.666459 6.663133 6.004162 4.629647 3.482438 4.855930 6.602934 6.602604 7.546914 7.546436 2.171759 4.015583 2.602755 4.089524 6.349534 8.602337 8.601348 1.103407 4.943415 9.534532 9.534071 6.775753 2.303263 4.823764 3.582451 4.823777 6.912508 6.912420 6.658810 8.839904 8.838330 1.781344 0.000000 6.300893 5.568458 5.371306 4.260332 2.921260 4.920313 5.970370 5.593233 6.614393 6.420051 2.191171 4.518821 3.272685 2.988583 6.420574 7.639931 7.295904 1.106704 5.745899 8.380906 8.227780 6.295533 3.474120 3.902853 2.308485 3.471788 6.985293 6.753264 6.962172 8.031673 7.447137 1.780701 1.781346 0.000000 6.103970 6.776131 5.364756 4.263262 4.922934 2.925011 6.255347 6.594668 7.650398 7.813903 4.519178 2.191795 3.272041 6.420756 2.991332 8.869591 9.154038 5.746020 1.106756 10.065671 10.190922 5.123577 3.472615 6.753639 6.964654 6.984999 3.473335 3.905199 2.308951 8.988861 9.477820 6.296254 5.667979 6.543266 0.000000 6.775558 6.104517 5.364635 4.263216 4.922928 2.924946 6.594348 6.255520 7.813695 7.650496 4.519215 2.191795 3.272098 6.420711 2.991196 9.153720 8.869835 5.746075 1.106754 10.190767 10.065767 5.123295 3.472705 6.985053 6.964613 6.753462 3.905250 3.472880 2.308945 9.477322 8.989303 6.543321 5.668055 6.296298 1.781093 0.000000 6.996285 6.995774 5.997834 4.629443 4.855065 3.483412 7.021152 7.021226 8.340223 8.340208 4.013284 2.170399 2.599761 6.346602 4.090740 9.619126 9.619076 4.941077 1.103325 10.742955 10.742929 6.009541 2.299530 6.909810 6.658489 6.909682 4.824297 4.824008 3.581629 9.828061 9.827996 5.665785 4.596410 5.665746 1.781457 1.781459 0.000000 5.263322 6.309857 5.865585 7.155838 7.357312 8.363044 4.781752 5.381936 3.418481 3.901622 8.722013 9.583687 9.709753 6.380268 8.561453 2.177351 3.451291 9.334488 10.920026 1.095524 2.179157 6.257200 10.743986 5.616311 7.023900 5.999787 8.088777 8.360555 9.639652 2.534196 4.364806 9.026371 10.420176 9.269123 11.024556 11.224155 11.738505 0.000000 6.309814 5.263465 5.865613 7.155744 7.356883 8.363132 5.381937 4.781753 3.901623 3.418480 8.721528 9.583649 9.709465 6.379489 8.561841 3.451291 2.177350 9.333747 10.920115 2.179158 1.095524 6.257377 10.743646 5.998825 7.022898 5.615671 8.360590 8.089657 9.640134 4.364807 2.534195 9.268239 10.419465 9.025565 11.224373 11.024733 11.738468 2.493596 0.000000 0.6225535 0.1919185 0.1802758 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= 240 240 240 241 241 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11780 LenP2D= 37959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -883.682487688062 -883.822620036200 -0.140132348139 -883.950088623446 -0.127468587246 -883.227547240363 0.722541383083 -884.037579925146 -0.810032684783 -884.097877875760 -0.060297950613 -884.098077986438 -0.000200110678 -884.098101574650 -0.000023588212 -884.098111885777 -0.000010311127 -884.098081976082 0.000029909696 -884.098085279948 -0.000003303866 -884.098083950634 0.000001329314 -884.098085620779 -0.000001670146 -884.098085666580 -0.000000045801 -884.098085668506 -0.000000001926 -884.098085668736 -0.000000000231 -884.098085668722 0.000000000014 -884.098085668680 0.000000000042 -884.098085669 18 8.808005240165e+02 -5.299257616635e+03 1.913742986482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.92666158e-01 3.10246522e-01 3.31588084e-04 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 8 8 6 6 6 6 6 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 -0.023642400 -0.004946658 -0.081514923 -0.023639257 -0.004972635 0.081513218 -0.004100874 -0.009309196 -0.000002992 -0.007390530 -0.005759779 0.000000764 -0.002864573 0.003082668 0.000000469 -0.002125054 0.001413294 -0.000011607 0.030111209 0.002588252 0.076495708 0.030099115 0.002648951 -0.076490137 -0.012377104 -0.004117550 0.006566468 -0.012373689 -0.004134505 -0.006569232 -0.003009008 0.002459291 0.000000689 -0.004949197 0.001730673 -0.000002083 -0.000145128 -0.000610325 -0.000001707 0.006774481 0.008962581 0.000000411 -0.001148793 -0.010534346 -0.000006093 0.010503245 0.002243504 -0.011484858 0.010506281 0.002234917 0.011487564 0.000563538 0.009578750 -0.000001819 -0.007932322 -0.005658955 -0.000001076 0.004459605 0.001245822 -0.016478829 0.004459140 0.001242446 0.016479336 0.000936018 0.011335381 0.000005294 -0.004079433 0.002337638 -0.000000474 0.004156988 -0.001082358 -0.002175492 -0.002497588 0.001395496 0.000000882 0.004155861 -0.001082227 0.002171593 0.003052640 -0.003048971 -0.002651490 0.003058053 -0.003051424 0.002663195 -0.002891724 0.000943216 -0.000000161 -0.000538474 -0.000189503 -0.002908896 -0.000538649 -0.000189293 0.002907959 0.002755608 0.003819105 -0.002787265 -0.004038253 -0.001298329 0.000000578 0.002756422 0.003819912 0.002788760 -0.001595400 -0.004375982 -0.002797706 -0.001595446 -0.004379472 0.002804093 -0.001234807 0.004069840 -0.000000229 0.003180015 0.000794504 -0.001059730 0.003179483 0.000795266 0.001059818 0.081514923 0.016182461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.114708488013 -884.114723086262 -0.000014598249 -884.114722417298 0.000000668964 -884.114723286118 -0.000000868820 -884.114723328384 -0.000000042266 -884.114723343120 -0.000000014737 -884.114723343486 -0.000000000366 -884.114723343555 -0.000000000069 -884.114723343556 -0.000000000001 -884.114723344 9 8.796406542214e+02 -5.242716674657e+03 1.886200162298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85910 0.98109 0.85406 1.31713 0.96280 1.08235 0.40350 0.34007 0.21656 1.13255 0.85910 0.98108 0.85412 1.31714 0.96284 1.08231 0.40344 0.34005 0.21657 1.17421 0.81382 0.70903 0.78122 0.89369 0.92457 0.85390 0.08483 0.24828 0.08943 1.17435 0.81379 0.74738 0.44307 0.87225 0.91151 0.80859 -0.18962 -0.19552 0.20453 1.17436 0.81376 0.74795 0.46166 0.90223 0.90370 0.77941 -0.03941 -0.10408 0.20805 1.17438 0.81383 0.74823 0.47210 0.91861 0.88671 0.77679 -0.05844 -0.05125 0.22190 1.17464 0.81363 0.78639 0.37763 0.91140 0.67067 0.87446 0.15655 0.17533 0.09332 1.17464 0.81363 0.78637 0.37779 0.91142 0.67073 0.87441 0.15661 0.17527 0.09332 1.17436 0.81373 0.75563 0.45877 0.91928 0.76784 0.92390 -0.05318 0.21946 -0.22607 1.17436 0.81373 0.75563 0.45875 0.91930 0.76783 0.92390 -0.05340 0.21940 -0.22606 1.17439 0.81391 0.75323 0.40937 0.92013 0.89439 0.76806 -0.22538 -0.08031 0.21589 1.17439 0.81393 0.75348 0.40056 0.89795 0.91443 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0.51313 0.25289 0.51420 0.24509 0.51420 0.24509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C 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 -0.149209 -0.149204 -0.572961 0.409677 0.152365 0.097160 -0.034015 -0.034195 0.246288 0.246562 0.356337 0.370334 -0.723341 -0.895306 -0.894244 -0.384284 -0.384318 -0.860329 -0.855800 -0.209729 -0.209733 0.306430 0.230991 0.252368 0.257689 0.252456 0.243864 0.243801 0.259558 0.280155 0.280152 0.230616 0.233689 0.230624 0.230082 0.230079 0.233979 0.240706 0.240706 0.00000 1.13569880e+00 4.15689486e-02 1.63765098e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8867 0.1057 0.0004 2.8886 -93.0658 -115.4316 -137.2412 1.5898 -0.0004 -0.0114 22.1804 -0.1853 -21.9950 1.5898 -0.0004 -0.0114 107.8910 -21.3170 -0.1096 -21.2497 -6.9342 -0.0334 31.1366 -3.8779 -0.0085 0.0025 -5440.0399 -1540.4580 -989.2530 197.9474 0.1538 162.4555 -0.3492 0.2202 -0.4409 -1340.6671 -1147.2778 -414.3768 -0.0212 0.0657 72.7737 0 -884.1147233 4.406E-9 5.478E-5 16.49057,-0.1377987,-16.3527713,1.1819575,-0.0003068,-0.0084751 C01 [X(C19H18O2)] 1.1356988 0.0415689 0.0001638 @ -0.000053736 0.000076994 -0.000129436 -0.000014620 -0.000089603 0.000152406 0.000158180 -0.000154334 0.000023105 -0.000075417 0.000135983 0.000019978 -0.000014700 -0.000060066 0.000007741 0.000059283 -0.000000423 -0.000001871 0.000095808 -0.000191912 0.000134866 -0.000001807 0.000271251 -0.000165475 -0.000029859 0.000063880 0.000074080 -0.000009780 -0.000083152 -0.000064002 -0.000012572 -0.000020997 -0.000002615 0.000007035 0.000019146 -0.000002205 0.000004703 -0.000000472 0.000000321 -0.000020929 0.000051587 0.000004875 0.000002623 -0.000051054 -0.000002188 -0.000016712 0.000019978 -0.000029123 -0.000013626 -0.000015374 0.000027663 -0.000022348 0.000034789 -0.000000235 -0.000047176 0.000001281 -0.000000557 0.000005724 -0.000001569 0.000021637 0.000005076 0.000006974 -0.000021428 -0.000075579 0.000014141 -0.000033542 -0.000002601 0.000002160 0.000000069 0.000017267 -0.000012916 0.000006609 0.000005674 -0.000026359 -0.000003887 0.000006694 -0.000005489 -0.000019419 0.000007663 0.000002532 0.000012321 0.000005808 -0.000001637 -0.000011254 0.000024685 0.000016063 0.000001403 0.000013120 0.000001765 0.000012333 0.000013358 0.000001608 -0.000012296 -0.000005657 -0.000004772 0.000007608 0.000002282 -0.000010003 0.000000060 -0.000006535 -0.000005191 -0.000007673 -0.000001741 0.000007655 0.000007159 -0.000002050 0.000007812 -0.000006876 0.000007892 -0.000002286 0.000000040 -0.000007481 -0.000001714 -0.000007906 -0.000007946 0.000003722 0.000007714 260.20209999999986 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000201681 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30415.inp" -scrdir="/scratch/" chk=000201681-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 000201681 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 16 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000075 0.029908 0.007455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.609976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.7610814531 246 576 246 74 74 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856726 0.000000 2.510601 2.510617 0.000000 3.134645 3.133702 1.524679 0.000000 3.651192 3.648513 2.552899 1.428150 0.000000 3.970769 3.970895 2.543972 1.427418 2.490006 0.000000 1.256008 3.668506 1.554181 2.634085 3.252751 3.696087 0.000000 3.668673 1.256007 1.554183 2.634109 3.252489 3.696280 2.446298 0.000000 2.456069 3.594495 2.462434 3.768014 4.198999 4.944765 1.496783 2.389543 0.000000 3.594556 2.456100 2.462466 3.767936 4.198636 4.944849 2.389547 1.496782 1.418293 0.000000 4.775636 4.772888 3.854886 2.458094 1.423394 2.863528 4.581778 4.581540 5.606735 5.606373 0.000000 5.024518 5.023937 3.850494 2.459291 2.865179 1.424541 4.906623 4.906715 6.184243 6.184226 2.480652 0.000000 5.331499 5.329698 4.324962 2.800301 2.442833 2.442121 5.232367 5.232285 6.426072 6.425868 1.413589 1.412902 0.000000 3.693948 3.690141 2.957515 2.563300 1.521752 3.882655 3.170504 3.169913 3.648803 3.648128 2.554528 4.386922 3.842912 0.000000 4.322366 4.324139 2.945230 2.565882 3.885806 1.524144 4.052002 4.052403 5.232769 5.233094 4.387669 2.555636 3.843394 5.127650 0.000000 3.121739 4.869444 3.842705 5.099212 5.409120 6.267743 2.621541 3.729211 1.409868 2.462956 6.780502 7.482100 7.669143 4.657094 6.508677 0.000000 4.869473 3.121874 3.842755 5.099062 5.408451 6.267879 3.729214 2.621542 2.462957 1.409868 6.779787 7.482044 7.668725 4.655868 6.509265 2.875589 0.000000 5.800185 5.796653 5.131278 3.873486 2.578400 4.384031 5.659602 5.659231 6.517892 6.517375 1.521519 3.852349 2.528834 3.001046 5.908079 7.551977 7.550926 0.000000 6.213758 6.213815 5.124925 3.875336 4.385822 2.581038 6.189446 6.189618 7.506564 7.506641 3.852381 1.521708 2.528013 5.907496 3.002692 8.798106 8.798234 5.049240 0.000000 4.512611 5.222624 4.828721 6.137190 6.382449 7.348272 3.859895 4.287193 2.420080 2.806263 7.770184 8.579510 8.730248 5.467372 7.565172 1.413883 2.468040 8.451861 9.918408 0.000000 5.222584 4.512719 4.828742 6.137124 6.382155 7.348330 4.287195 3.859895 2.806264 2.420080 7.769861 8.579483 8.730057 5.466836 7.565430 2.468040 1.413883 8.451377 9.918464 1.423067 0.000000 2.885087 2.886242 1.110179 2.146107 3.450338 2.567655 2.118257 2.118155 2.986527 2.986687 4.604156 3.989797 4.783094 4.050324 2.342689 4.277263 4.277561 5.994677 5.019313 5.246564 5.246693 0.000000 6.323776 6.321837 5.422329 3.897668 3.432608 3.432319 6.297935 6.297832 7.495925 7.495695 2.165560 2.164873 1.097367 4.717566 4.718008 8.714942 8.714460 2.701203 2.699859 9.777518 9.777294 5.858024 0.000000 2.923917 4.146675 2.932226 2.896181 2.187793 4.247768 2.580333 3.319976 3.025362 3.417675 3.291645 4.904268 4.494497 1.106171 5.342555 3.844462 4.461334 3.756488 6.404413 4.777818 5.036160 4.004016 5.394868 0.000000 4.579270 4.574982 4.048904 3.482373 2.183330 4.672521 4.195197 4.194546 4.602264 4.601504 2.654914 4.904747 4.063657 1.100400 6.030744 5.461817 5.460336 2.489551 6.388935 6.189176 6.188506 5.132309 4.744111 1.772104 0.000000 4.149837 2.919484 2.932085 2.896113 2.187792 4.247665 3.320511 2.579569 3.418431 3.024671 3.291638 4.904171 4.494441 1.106177 5.342425 4.462662 3.843204 3.756525 6.404297 5.036877 4.777417 4.003695 5.394813 1.785502 1.772105 0.000000 3.712847 4.743136 2.921150 2.899716 4.251633 2.190103 3.644353 4.202792 4.876952 5.131008 4.905236 3.292566 4.494897 5.343609 1.107298 6.022985 6.436801 6.405087 3.757497 7.159357 7.335404 2.167615 5.394992 5.328691 6.299445 5.620441 0.000000 4.741476 3.715624 2.921363 2.899850 4.251714 2.190097 4.202695 3.645087 5.130996 4.877703 4.905215 3.292425 4.494789 5.343707 1.107301 6.436508 6.024087 6.405053 3.757248 7.335510 7.160075 2.167564 5.394834 5.620725 6.299491 5.328657 1.790080 0.000000 5.263209 5.265217 4.036486 3.483276 4.673449 2.184175 5.109819 5.110316 6.324013 6.324393 4.902875 2.652988 4.061068 6.028917 1.100339 7.581550 7.582256 6.386934 2.488457 8.652757 8.653071 3.427127 4.741356 6.297018 6.854610 6.296938 1.772820 1.772833 0.000000 2.947263 5.769283 4.359536 5.495784 5.784894 6.591461 2.909043 4.566438 2.178313 3.453740 7.081431 7.753048 7.934031 5.092838 6.820642 1.094672 3.970187 7.823453 9.027299 2.196255 3.468571 4.746022 8.947427 4.134202 5.837687 5.112317 6.203990 6.896412 7.848941 0.000000 5.769349 2.947485 4.359607 5.495568 5.783874 6.591688 4.566442 2.909046 3.453741 2.178315 7.080316 7.752977 7.933381 5.090988 6.821580 3.970187 1.094672 7.821793 9.027522 3.468571 2.196255 4.746439 8.946671 5.110469 5.835398 4.132178 6.897094 6.205512 7.850089 5.064729 0.000000 5.572501 6.297300 5.371369 4.260347 2.921271 4.920329 5.593702 5.969982 6.420638 6.613817 2.191170 4.518833 3.272686 2.988672 6.420598 7.297097 7.638745 1.106704 5.745915 8.228297 8.380320 6.295701 3.474120 3.471807 2.308647 3.902997 6.753328 6.985334 6.962143 7.449071 8.029837 0.000000 6.666459 6.663132 6.004162 4.629646 3.482438 4.855929 6.602933 6.602603 7.546913 7.546436 2.171758 4.015583 2.602756 4.089524 6.349533 8.602336 8.601347 1.103407 4.943414 9.534532 9.534071 6.775753 2.303263 4.823763 3.582450 4.823776 6.912507 6.912419 6.658810 8.839903 8.838329 1.781344 0.000000 6.300894 5.568458 5.371305 4.260332 2.921260 4.920313 5.970370 5.593233 6.614393 6.420052 2.191171 4.518821 3.272686 2.988583 6.420574 7.639931 7.295903 1.106705 5.745899 8.380906 8.227780 6.295533 3.474120 3.902853 2.308484 3.471788 6.985293 6.753264 6.962172 8.031673 7.447137 1.780702 1.781345 0.000000 6.103970 6.776131 5.364755 4.263262 4.922934 2.925010 6.255347 6.594667 7.650398 7.813903 4.519178 2.191795 3.272041 6.420756 2.991332 8.869591 9.154038 5.746020 1.106756 10.065671 10.190923 5.123577 3.472615 6.753639 6.964654 6.984999 3.473335 3.905199 2.308951 8.988861 9.477821 6.296254 5.667980 6.543266 0.000000 6.775558 6.104517 5.364634 4.263215 4.922927 2.924946 6.594348 6.255519 7.813694 7.650496 4.519215 2.191795 3.272097 6.420711 2.991195 9.153720 8.869835 5.746075 1.106754 10.190767 10.065767 5.123295 3.472705 6.985053 6.964612 6.753462 3.905249 3.472879 2.308945 9.477321 8.989303 6.543320 5.668055 6.296298 1.781094 0.000000 6.996286 6.995774 5.997834 4.629443 4.855065 3.483412 7.021152 7.021226 8.340224 8.340209 4.013285 2.170399 2.599761 6.346602 4.090740 9.619126 9.619076 4.941077 1.103325 10.742955 10.742930 6.009542 2.299530 6.909810 6.658489 6.909682 4.824298 4.824007 3.581629 9.828062 9.827997 5.665785 4.596411 5.665746 1.781457 1.781459 0.000000 5.263322 6.309857 5.865585 7.155838 7.357312 8.363045 4.781753 5.381936 3.418481 3.901623 8.722013 9.583688 9.709753 6.380268 8.561453 2.177351 3.451292 9.334488 10.920026 1.095524 2.179157 6.257200 10.743987 5.616311 7.023900 5.999787 8.088777 8.360555 9.639652 2.534196 4.364806 9.026371 10.420176 9.269123 11.024556 11.224155 11.738505 0.000000 6.309815 5.263466 5.865613 7.155745 7.356883 8.363132 5.381937 4.781754 3.901623 3.418481 8.721529 9.583649 9.709465 6.379490 8.561841 3.451292 2.177350 9.333748 10.920115 2.179158 1.095524 6.257377 10.743646 5.998826 7.022899 5.615671 8.360590 8.089658 9.640134 4.364807 2.534194 9.268239 10.419466 9.025565 11.224374 11.024732 11.738469 2.493596 0.000000 C19H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,19,14,15,20,21,16,17,13,11,12,5,6,9,10,4,3,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,21.1/rA:39O1O1CC3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s3;s7;s8s9;s5;s6;s11s12;s5;s6;s9;s10;s11;s12;s16;s17s20;s3;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6225534 0.1919185 0.1802758 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= 13203 NPrTT= 67656 LenC2= 11780 LenP2D= 37959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -883.711116305471 -883.836701903964 -0.125585598493 -883.934077281140 -0.097375377176 -883.339071593923 0.595005687217 -884.073528665226 -0.734457071302 -884.114158604098 -0.040629938873 -884.114599423841 -0.000440819743 -884.114626072061 -0.000026648220 -884.114636553548 -0.000010481487 -884.114699002639 -0.000062449091 -884.114706154022 -0.000007151383 -884.114703063979 0.000003090042 -884.114706831644 -0.000003767665 -884.114706963861 -0.000000132217 -884.114706965854 -0.000000001993 -884.114706965970 -0.000000000116 -884.114706965957 0.000000000014 -884.114706966006 -0.000000000049 -884.114706966 18 8.796407104755e+02 -5.242716415791e+03 1.886199916896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.70D+02 1.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.76D+02 2.94D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.40D-01 1.12D-01. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.51D-04 1.69D-03. 79 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.48D-08 2.30D-05. 13 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.11D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.78D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.072 15.131 175.358 -0.025 0.046 167.409 502.600 37.741 313.213 -0.069 0.305 392.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5405.700S Wed Nov 8 20:11:47 2017 -18.77025 -18.77023 -10.00367 -10.00365 -9.94171 -9.94143 -9.94029 -9.94001 -9.93909 -9.93909 -9.92674 -9.90894 -9.90479 -9.90404 -9.90205 -9.90178 -9.88876 -9.88773 -9.88634 -9.88591 -9.88550 -0.96693 -0.96292 -0.82077 -0.78332 -0.75718 -0.71716 -0.71082 -0.70880 -0.66570 -0.65439 -0.63777 -0.60490 -0.60178 -0.58083 -0.57278 -0.53287 -0.51742 -0.50744 -0.49161 -0.45682 -0.44294 -0.43757 -0.43466 -0.41709 -0.41264 -0.40817 -0.38568 -0.38400 -0.37621 -0.37472 -0.36862 -0.36714 -0.36008 -0.35873 -0.35374 -0.34893 -0.34891 -0.34287 -0.34098 -0.33358 -0.32958 -0.32880 -0.32380 -0.31497 -0.28361 -0.28256 -0.28061 -0.25860 -0.25844 -0.22675 -0.21624 -0.19502 -0.19337 -0.12233 -0.09967 -0.02982 -0.02316 -0.02282 -0.01972 0.08032 0.08255 0.08466 0.08838 0.09599 0.10125 0.10411 0.10987 0.10999 0.12010 0.12264 0.12677 0.13575 0.14261 0.15256 0.15279 0.15865 0.16015 0.16225 0.17018 0.17613 0.17631 0.17929 0.18771 0.19169 0.19597 0.20616 0.21234 0.22125 0.22562 0.23584 0.23592 0.23958 0.24515 0.25992 0.26077 0.27325 0.27500 0.28272 0.29085 0.29631 0.29874 0.30088 0.30568 0.31503 0.31807 0.31932 0.32217 0.32783 0.32876 0.34054 0.34598 0.34659 0.35709 0.36119 0.36857 0.38588 0.38692 0.38784 0.39247 0.40231 0.40534 0.41022 0.41920 0.42272 0.43174 0.44002 0.44636 0.44942 0.45426 0.45931 0.46443 0.47948 0.48150 0.49525 0.49747 0.50474 0.51773 0.52459 0.52504 0.53517 0.54544 0.54905 0.56957 0.59006 0.59281 0.60956 0.61258 0.61712 0.62818 0.66018 0.67651 0.68230 0.71661 0.72858 0.73880 0.75554 0.77305 0.79880 0.80204 0.81683 0.84060 0.84095 0.84795 0.85647 0.88567 0.89920 0.90702 0.91036 0.94568 0.95887 0.97727 0.99304 0.99557 1.00991 1.02638 1.03203 1.04620 1.07211 1.07344 1.08228 1.09607 1.10620 1.12925 1.13616 1.14461 1.14733 1.15657 1.16906 1.18562 1.19990 1.21587 1.23766 1.25515 1.25808 1.27176 1.30949 1.34369 1.37988 1.39168 1.43030 1.43668 1.50628 1.71490 1.73915 22.26825 22.37611 22.48250 22.55034 22.55822 22.58597 22.59111 22.63113 22.63821 22.65041 22.65873 22.66591 22.67121 22.67964 22.70671 22.73873 22.75586 22.76536 22.87169 41.54316 41.55887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C 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 -0.149186 -0.149181 -0.573377 0.409221 0.152749 0.097231 -0.033926 -0.034106 0.246341 0.246612 0.356416 0.370184 -0.723348 -0.895243 -0.894262 -0.384228 -0.384261 -0.860375 -0.855791 -0.209731 -0.209735 0.306488 0.230993 0.252338 0.257685 0.252425 0.243891 0.243827 0.259573 0.280125 0.280121 0.230623 0.233677 0.230631 0.230106 0.230103 0.233982 0.240705 0.240705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.149186 -0.149181 -0.266889 0.409221 0.152749 0.097231 -0.033926 -0.034106 0.246341 0.246612 0.356416 0.370184 -0.492355 -0.132795 -0.146972 -0.104103 -0.104141 -0.165444 -0.161601 0.030974 0.030971 0.00000 1.12990125e+00 1.21167377e-01 1.18456257e-04 2.95072164e+02 1.51305679e+01 1.75357825e+02 -2.47164345e-02 4.57709882e-02 1.67409496e+02 -5.8071 -4.6774 -0.0005 0.0002 0.0004 7.3797 18.3454 35.2427 48.3858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2496 35.2395 48.3723 97.9201 103.7413 122.9240 127.2428 143.9732 171.5050 179.0229 185.8544 198.4513 202.7761 224.5676 233.6392 300.6559 315.1897 329.9655 344.1856 352.1495 358.2170 392.6644 433.1815 436.1992 472.9965 503.9997 521.8701 525.3735 552.5566 565.6792 589.6912 600.9216 617.0670 673.0111 693.2067 721.1129 755.4429 760.7713 769.7535 799.8103 851.0884 851.6208 884.1141 904.5777 911.1903 964.6777 984.7587 998.6667 1005.4408 1013.1508 1021.5083 1021.8166 1031.0982 1034.4163 1040.9967 1051.0847 1055.9277 1079.2435 1080.2308 1119.7340 1170.7940 1170.9287 1189.7632 1210.0393 1231.9443 1248.2554 1256.4673 1278.5693 1314.2867 1358.9918 1391.6567 1393.1888 1399.9070 1401.2466 1404.4410 1407.0105 1450.4921 1453.0172 1454.5281 1462.8848 1469.3496 1471.5889 1487.1472 1492.0434 1497.7363 1498.1199 1502.3797 1583.0642 1590.3146 1598.5719 1613.9430 1627.7256 1655.8289 2968.0231 2970.7608 2971.5539 2978.2453 2978.8005 3039.5639 3046.2769 3047.2161 3050.1854 3078.1194 3078.7182 3104.4789 3106.3240 3115.8026 3136.4303 3149.6016 3160.6262 3170.9408 3.9631 5.7071 4.1961 1.7822 2.2492 4.1924 7.4533 1.5599 1.1991 5.4675 1.9765 5.3146 1.1471 1.1603 6.6573 2.8966 3.5535 7.5025 2.9820 2.6550 3.1639 3.3788 4.6174 4.6428 4.1508 4.5246 7.4541 9.4325 4.3360 2.9845 3.2651 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