Gaussian 09 GINC-KIMIK2031 CBGUSER 000061137 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 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10211.inp" -scrdir="/scratch/" chk=000061137.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061137 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 9 5 6 12 13 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 1.4312 1.3662 1.2233 1.5277 1.5279 1.0972 1.0973 1.5261 1.5221 1.0972 1.0973 1.5118 1.0958 1.0958 1.5202 1.0962 1.0963 1.5201 1.0963 1.0962 1.0964 1.0962 1.0947 1.0947 1.0945 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 12 7 7 7 8 8 14 3 3 3 9 9 16 3 3 3 10 10 18 4 4 4 11 11 20 1 1 1 4 4 22 1 1 2 6 6 6 24 24 25 7 7 7 27 27 28 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 10 10 10 10 10 10 11 11 11 11 11 11 9 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 22 23 22 23 23 2 5 5 24 25 26 25 26 26 27 28 29 28 29 29 115.5144 111.3429 109.7288 109.5959 109.7985 109.5971 106.6644 111.6735 110.2946 110.2451 109.4122 109.2168 105.8239 112.0089 109.764 109.6523 108.0323 108.2647 109.0545 111.4923 109.8446 109.888 109.2438 109.0464 107.2237 111.5051 109.883 109.8522 109.0394 109.2457 107.2123 108.8458 109.1944 109.2768 110.1262 110.1071 109.2705 125.9 108.8647 125.2353 110.9944 111.0141 110.2617 108.3116 108.0746 108.0779 111.0098 110.9899 110.2689 108.3053 108.0757 108.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 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 4 4 4 4 4 4 4 4 4 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 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 22 23 2 5 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -179.9994 59.7486 -59.7212 -0.0027 179.9211 178.3953 58.3939 -61.3863 -59.8382 -179.8396 60.3802 56.9727 -63.0287 177.1911 -178.4273 60.3285 -57.4025 59.8467 -61.3976 -179.1286 -57.0054 -178.2497 64.0194 178.2322 57.2112 -60.5074 -59.8783 179.1007 61.382 56.6259 -64.395 177.8863 -179.3522 -59.6777 60.8839 58.2513 177.9258 -61.5127 -57.1535 62.5211 -176.9174 179.0625 -1.0131 -59.9299 119.9946 58.0387 -122.0368 -60.1752 60.35 -179.9043 61.4182 -178.0567 -58.3109 178.3102 -61.1647 58.5811 -60.3354 60.1761 179.9196 61.1765 -178.312 -58.5686 178.052 -61.4365 58.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4624 LenP2D= 15243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.22D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00397 0.00415 0.00474 0.00496 0.00499 0.00610 0.01278 0.02136 0.03556 0.03593 0.03615 0.03693 0.03744 0.04521 0.04666 0.04865 0.04881 0.04909 0.04934 0.05370 0.05389 0.05551 0.05566 0.05617 0.05620 0.08216 0.08310 0.08354 0.08379 0.09423 0.10834 0.12102 0.12191 0.12205 0.12224 0.13246 0.13613 0.15996 0.16000 0.16000 0.16001 0.16017 0.16102 0.20108 0.21625 0.21880 0.21894 0.21923 0.22484 0.23028 0.24567 0.26078 0.28703 0.29593 0.29722 0.29895 0.30324 0.30370 0.30713 0.33289 0.33970 0.33991 0.33995 0.34075 0.34096 0.34097 0.34104 0.34110 0.34125 0.34179 0.34229 0.34262 0.34274 0.34279 0.34281 0.34297 0.34304 0.38224 0.50742 0.85554 RFO step: Lambda=-5.18877643D-07. 1 2 0.00068310 0.00000036 0.00000294 0.00000292 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 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 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 2.82277 2.64607 2.36787 2.91128 2.91873 2.09199 2.09174 2.92430 2.88863 2.09201 2.09201 2.87279 2.09413 2.09360 2.91731 2.09671 2.09673 2.91691 2.09569 2.09570 2.09049 2.09052 2.09044 2.09040 2.08887 2.09028 2.09029 2.08830 2.02565 1.95995 1.90952 1.90921 1.91640 1.91715 1.84827 1.94926 1.91630 1.91637 1.90716 1.90727 1.86554 1.97507 1.93546 1.93745 1.88422 1.88565 1.83996 1.96441 1.91046 1.91020 1.91046 1.91040 1.85467 1.96166 1.91028 1.91018 1.91144 1.91135 1.85591 1.87165 1.89394 1.89413 1.95934 1.95934 1.88361 2.14312 1.92841 2.21166 1.93693 1.93694 1.94562 1.87746 1.88206 1.88212 1.93737 1.93717 1.94353 1.87869 1.88223 1.88222 -3.13885 1.02410 -1.01850 -0.00170 3.13919 3.13543 1.01511 -1.02412 -1.01522 -3.13553 1.10841 1.00215 -1.11816 3.12578 3.14069 1.01204 -1.01410 1.01207 -1.11658 3.14046 -1.01373 3.14081 1.11466 3.14125 1.01333 -1.01420 -1.02356 3.13171 1.10418 1.02268 -1.10524 -3.13277 3.14084 -1.06373 1.06199 1.01718 3.09579 -1.06167 -1.01851 1.06010 -3.09736 3.12221 -0.02011 -1.01208 2.12878 0.96974 -2.17258 -1.04249 1.04415 -3.14072 1.08616 -3.11038 -1.01207 3.11242 -1.08412 1.01419 -1.04595 1.04270 3.13990 1.08131 -3.11324 -1.01604 3.11016 -1.08438 1.01282 0.00031 -0.00019 -0.00034 0.00008 0.00005 0.00002 0.00003 0.00005 0.00000 0.00004 0.00004 0.00018 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00069 -0.00006 -0.00036 0.00003 -0.00002 -0.00005 -0.00002 -0.00007 -0.00003 -0.00003 -0.00002 0.00011 -0.00005 -0.00005 0.00003 -0.00009 -0.00009 -0.00001 -0.00010 -0.00010 -0.00014 -0.00014 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 0.00022 0.00006 0.00007 0.00005 -0.00002 -0.00013 -0.00003 0.00016 -0.00007 -0.00012 0.00012 0.00011 -0.00022 0.00023 -0.00030 -0.00029 0.00003 0.00009 0.00026 0.00005 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00009 -0.00007 -0.00003 0.00004 0.00009 0.00007 -0.00010 -0.00024 -0.00022 0.00002 0.00001 0.00050 0.00035 -0.00004 -0.00025 0.00010 0.00009 0.00001 -0.00001 -0.00009 -0.00011 0.00008 0.00013 -0.00001 -0.00001 -0.00010 -0.00009 0.00007 0.00025 -0.00009 0.00018 -0.00031 0.00036 0.00039 0.00043 0.00043 0.00045 0.00050 0.00045 0.00047 0.00052 -0.00014 -0.00016 -0.00015 -0.00026 -0.00028 -0.00027 -0.00013 -0.00015 -0.00014 0.00039 0.00045 0.00042 0.00060 0.00067 0.00064 0.00022 0.00028 0.00025 0.00006 -0.00029 0.00038 -0.00004 -0.00039 0.00028 0.00009 -0.00025 0.00042 0.00017 -0.00034 -0.00004 -0.00055 0.00033 -0.00019 -0.00027 -0.00016 -0.00024 -0.00025 -0.00013 -0.00021 -0.00026 -0.00014 -0.00022 0.00023 0.00035 0.00031 0.00011 0.00023 0.00019 0.00026 0.00038 0.00035 0.00059 -0.00035 -0.00013 0.00022 0.00018 0.00009 0.00010 0.00030 -0.00009 0.00012 0.00012 0.00047 0.00002 -0.00001 0.00008 0.00012 0.00012 0.00007 0.00010 0.00010 0.00006 0.00005 0.00011 0.00012 0.00017 0.00012 0.00010 0.00017 -0.00047 -0.00012 0.00006 0.00007 0.00003 -0.00004 0.00000 0.00002 0.00016 0.00014 -0.00012 -0.00014 -0.00006 -0.00032 -0.00001 0.00001 0.00003 0.00007 0.00027 0.00000 0.00007 0.00004 -0.00011 -0.00007 0.00007 0.00003 0.00013 0.00015 -0.00015 -0.00017 0.00001 -0.00010 -0.00009 -0.00013 -0.00004 -0.00001 0.00036 -0.00008 -0.00011 0.00019 0.00000 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00007 -0.00004 0.00012 0.00004 -0.00003 -0.00003 0.00019 0.00034 0.00004 -0.00005 -0.00008 0.00027 0.00046 0.00013 0.00027 0.00046 0.00013 0.00034 0.00053 0.00020 0.00028 0.00037 0.00022 0.00027 0.00035 0.00020 0.00027 0.00036 0.00021 0.00019 0.00027 0.00010 0.00016 0.00024 0.00007 0.00027 0.00035 0.00018 0.00035 0.00015 0.00059 0.00022 0.00002 0.00046 0.00044 0.00024 0.00068 -0.00026 -0.00029 -0.00046 -0.00049 -0.00010 -0.00013 -0.00039 -0.00035 -0.00037 -0.00038 -0.00033 -0.00036 -0.00039 -0.00035 -0.00038 0.00056 0.00055 0.00057 0.00064 0.00062 0.00065 0.00048 0.00046 0.00048 0.00128 -0.00041 -0.00048 0.00025 0.00016 0.00004 0.00008 0.00023 -0.00013 0.00009 0.00010 0.00059 -0.00004 -0.00005 0.00010 0.00003 0.00003 0.00006 0.00001 0.00000 -0.00008 -0.00009 0.00002 0.00004 0.00011 0.00003 0.00002 0.00010 -0.00025 -0.00005 0.00013 0.00012 0.00001 -0.00016 -0.00003 0.00018 0.00009 0.00002 0.00001 -0.00003 -0.00028 -0.00009 -0.00031 -0.00029 0.00006 0.00016 0.00053 0.00005 0.00007 0.00001 -0.00012 -0.00009 0.00008 -0.00006 0.00006 0.00012 -0.00011 -0.00008 0.00008 -0.00020 -0.00033 -0.00035 -0.00002 0.00000 0.00086 0.00025 -0.00017 -0.00008 0.00010 0.00007 0.00001 0.00004 -0.00010 -0.00012 0.00001 0.00009 0.00011 0.00003 -0.00013 -0.00012 0.00026 0.00059 -0.00006 0.00013 -0.00039 0.00063 0.00085 0.00056 0.00070 0.00091 0.00062 0.00079 0.00101 0.00072 0.00014 0.00021 0.00007 0.00001 0.00008 -0.00006 0.00014 0.00021 0.00007 0.00058 0.00073 0.00053 0.00077 0.00091 0.00071 0.00049 0.00063 0.00043 0.00041 -0.00014 0.00097 0.00018 -0.00037 0.00074 0.00054 -0.00001 0.00110 -0.00009 -0.00064 -0.00050 -0.00105 0.00023 -0.00032 -0.00066 -0.00050 -0.00061 -0.00062 -0.00046 -0.00057 -0.00065 -0.00049 -0.00060 0.00079 0.00090 0.00089 0.00075 0.00085 0.00084 0.00074 0.00084 0.00083 2.82404 2.64566 2.36739 2.91152 2.91889 2.09203 2.09182 2.92453 2.88851 2.09211 2.09211 2.87338 2.09410 2.09355 2.91741 2.09674 2.09676 2.91697 2.09569 2.09570 2.09040 2.09043 2.09046 2.09044 2.08898 2.09031 2.09031 2.08840 2.02539 1.95990 1.90965 1.90932 1.91640 1.91699 1.84823 1.94944 1.91638 1.91639 1.90717 1.90724 1.86526 1.97498 1.93515 1.93716 1.88428 1.88580 1.84049 1.96445 1.91053 1.91022 1.91034 1.91032 1.85474 1.96160 1.91033 1.91030 1.91133 1.91127 1.85600 1.87145 1.89361 1.89378 1.95933 1.95934 1.88447 2.14337 1.92824 2.21158 1.93702 1.93701 1.94563 1.87750 1.88196 1.88199 1.93738 1.93726 1.94364 1.87872 1.88209 1.88211 -3.13858 1.02469 -1.01855 -0.00158 3.13880 3.13606 1.01596 -1.02356 -1.01452 -3.13462 1.10904 1.00294 -1.11716 3.12651 3.14084 1.01226 -1.01403 1.01208 -1.11650 3.14039 -1.01359 3.14102 1.11473 -3.14136 1.01405 -1.01367 -1.02279 3.13262 1.10489 1.02316 -1.10461 -3.13234 3.14125 -1.06386 1.06296 1.01736 3.09543 -1.06093 -1.01798 1.06009 -3.09626 3.12212 -0.02075 -1.01258 2.12774 0.96997 -2.17290 -1.04315 1.04365 -3.14133 1.08554 -3.11085 -1.01264 3.11177 -1.08461 1.01359 -1.04515 1.04359 3.14078 1.08206 -3.11238 -1.01520 3.11090 -1.08354 1.01365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000047 0.002571 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.220837e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 9 5 6 12 13 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 1.4937 1.4002 1.253 1.5406 1.5445 1.107 1.1069 1.5475 1.5286 1.107 1.107 1.5202 1.1082 1.1079 1.5438 1.1095 1.1095 1.5436 1.109 1.109 1.1062 1.1063 1.1062 1.1062 1.1054 1.1061 1.1061 1.1051 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 12 7 7 7 8 8 14 3 3 3 9 9 16 3 3 3 10 10 18 4 4 4 11 11 20 1 1 1 4 4 22 1 1 2 6 6 6 24 24 25 7 7 7 27 27 28 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 10 10 10 10 10 10 11 11 11 11 11 11 9 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 22 23 22 23 23 2 5 5 24 25 26 25 26 26 27 28 29 28 29 29 116.0609 112.297 109.4072 109.3894 109.8014 109.8446 105.8979 111.6843 109.7958 109.7999 109.2724 109.2788 106.8877 113.163 110.8937 111.0077 107.9579 108.0395 105.4217 112.5524 109.4615 109.4465 109.4614 109.4581 106.2646 112.3951 109.4507 109.4455 109.5177 109.5124 106.336 107.2374 108.5149 108.5257 112.2621 112.2621 107.9228 122.7917 110.4895 126.7188 110.9776 110.9784 111.4759 107.5703 107.8342 107.8373 111.0031 110.9915 111.3562 107.6413 107.8438 107.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 22 23 2 5 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -179.8426 58.6764 -58.3555 -0.0977 179.8625 179.6468 58.1618 -58.678 -58.1678 -179.6529 63.5074 57.4189 -64.0661 179.0941 179.9485 57.9859 -58.1038 57.9872 -63.9755 179.9349 -58.0823 179.9551 63.8654 -180.0198 58.0595 -58.1094 -58.6455 179.4337 63.2649 58.595 -63.3258 -179.4946 179.957 -60.947 60.8478 58.28 177.376 -60.8293 -58.3564 60.7395 -177.4657 178.8894 -1.1524 -57.9879 121.9704 55.562 -124.4798 -59.7302 59.8255 -179.9501 62.2324 -178.2118 -57.9874 178.3286 -62.1156 58.1088 -59.9284 59.742 179.9028 61.9543 -178.3753 -58.2145 178.1993 -62.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307143 0.000000 3.704111 2.821150 0.000000 2.402606 4.213599 6.103951 0.000000 2.342578 2.432222 1.527746 4.727163 0.000000 4.865977 4.335890 1.527933 7.244599 2.523433 0.000000 3.765644 5.149681 7.391285 1.526098 6.106085 8.628299 0.000000 1.431243 2.716706 4.883552 1.522065 3.676815 6.176012 2.522176 0.000000 1.366224 1.223268 2.520024 3.668029 1.511774 3.873258 4.882787 2.366338 0.000000 6.181594 5.213533 2.519478 8.583186 3.876139 1.520242 9.902814 7.400786 5.038794 0.000000 4.920327 6.572248 8.620310 2.518070 7.238304 9.749162 1.520143 3.872811 6.163890 11.100179 0.000000 4.008892 2.780859 1.097165 6.336282 2.160888 2.161941 7.531816 5.040164 2.766045 2.762996 8.812847 0.000000 4.001453 2.729132 1.097324 6.330847 2.159312 2.159491 7.523572 5.023133 2.741658 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5.027651 10.029778 2.144739 7.498784 7.687365 3.072335 2.529358 6.624633 6.373400 8.890849 9.030130 0.000000 4.082123 5.170678 7.555621 2.160256 6.357873 8.845940 1.096154 2.771588 5.058720 10.056046 2.147298 7.747076 7.528433 2.509770 3.071486 6.403096 6.635366 9.084235 8.876572 1.764805 0.000000 2.069374 2.685060 5.057479 2.160353 4.019878 6.421972 2.768197 1.096377 2.640322 7.552221 4.168156 4.973394 5.256503 3.063519 2.501776 4.529661 4.160561 6.548527 6.750222 2.537765 3.125945 0.000000 2.070281 2.685716 5.066059 2.159991 4.020193 6.417343 2.777467 1.096215 2.641312 7.544617 4.192801 5.295966 4.965144 2.497614 3.061314 4.158636 4.524194 6.777917 6.504849 3.100296 2.575711 1.788023 0.000000 6.413457 5.234495 2.780712 8.796900 4.204771 2.168384 10.056414 7.551620 5.209492 1.094668 11.298767 2.572851 3.090818 8.973395 8.792344 4.726168 4.408485 2.504655 3.064205 10.064299 10.247948 7.543975 7.745774 0.000000 6.389675 5.203435 2.782389 8.770201 4.189493 2.168626 10.028939 7.522677 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9.663389 9.667670 3.770135 3.751692 8.231429 8.203880 10.759679 10.737621 2.472226 2.473644 4.842861 4.867229 12.184628 12.164237 12.862669 1.771857 1.772017 0.000000 4.9530890 0.2755759 0.2645157 -9.89291 -9.89200 -9.88344 -9.88268 -9.88008 -9.87263 -1.02535 -0.94551 -0.74016 -0.72764 -0.68811 -0.65952 -0.60197 -0.56489 -0.52777 -0.51961 -0.49973 -0.45432 -0.43844 -0.43127 -0.40860 -0.40620 -0.38315 -0.38143 -0.37304 -0.35747 -0.34693 -0.33312 -0.31897 -0.31534 -0.30468 -0.29962 -0.29029 -0.28985 -0.28647 -0.28059 -0.27883 -0.25433 -0.22371 -0.03103 0.07229 0.08445 0.08969 0.09391 0.10288 0.12482 0.13030 0.13626 0.14739 0.15297 0.15605 0.16229 0.16327 0.17895 0.18252 0.18611 0.19078 0.19190 0.20048 0.20437 0.20568 0.20793 0.22419 0.23712 0.24204 0.25083 0.25196 0.25618 0.27018 0.27618 0.27718 0.28036 0.28599 0.30179 0.30407 0.31275 0.32617 0.33605 0.34332 0.35590 0.36336 0.38109 0.39715 0.41748 0.42339 0.44035 0.45880 0.48417 0.49400 0.50077 0.50254 0.52231 0.54704 0.55346 0.64524 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13232 0.85931 0.94903 0.87798 0.99560 1.19729 1.26308 0.11903 0.37754 0.45555 1.13248 0.85920 0.97504 0.84161 1.31276 1.07489 1.01259 0.43668 0.19842 0.37179 1.17426 0.81426 0.72591 0.59412 0.85272 0.89084 0.93411 0.03779 0.10506 0.22078 1.17424 0.81421 0.72661 0.59904 0.86315 0.88721 0.93505 0.04582 0.12918 0.20341 1.17420 0.81413 0.72649 0.63443 0.86973 0.90001 0.93650 0.08160 0.16384 0.22405 1.17425 0.81427 0.72581 0.58842 0.86595 0.88795 0.92288 0.04095 0.13945 0.19200 1.17424 0.81430 0.72575 0.58749 0.86098 0.89081 0.92809 0.05081 0.13180 0.18910 1.17433 0.81417 0.74748 0.59511 0.75766 0.88257 0.98095 0.01148 0.09902 0.20980 1.17457 0.81394 0.80572 0.21971 0.86146 0.88342 0.72282 0.04777 0.07781 0.16896 1.17422 0.81433 0.72653 0.67064 0.88744 0.91139 0.92458 0.15486 0.20250 0.23190 1.17422 0.81435 0.72677 0.67077 0.89554 0.90314 0.92551 0.16862 0.18608 0.22740 0.51647 0.27177 0.51609 0.27210 0.51640 0.27435 0.51620 0.27628 0.51211 0.24828 0.51214 0.24772 0.51955 0.28380 0.51947 0.28514 0.51861 0.28148 0.51866 0.27986 0.51796 0.26531 0.51804 0.26478 0.51525 0.27108 0.51524 0.27093 0.51618 0.26649 0.51522 0.27117 0.51522 0.27129 0.51572 0.26383 1.0742 1.6046 0.0096 1.9310 -62.6434 -75.1309 -66.7618 -3.9020 0.0394 -0.0352 5.5353 -6.9522 1.4169 -3.9020 0.0394 -0.0352 15.0949 2.4679 0.0199 2.8967 -3.7298 0.1562 -0.4169 -2.6720 0.0556 0.0701 -5319.8262 -336.0277 -116.7275 -47.6809 1.6547 -10.1870 -0.2183 1.1881 0.0638 -934.9083 -884.6925 -64.4858 0.4343 0.1982 2.6020 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330495 0.000000 3.779784 2.904832 0.000000 2.433337 4.245954 6.209927 0.000000 2.400407 2.481716 1.540580 4.817771 0.000000 4.962504 4.436782 1.544528 7.373819 2.562135 0.000000 3.830534 5.218955 7.533783 1.547474 6.228645 8.789883 0.000000 1.493744 2.750279 5.008865 1.528598 3.788295 6.325620 2.545453 0.000000 1.400241 1.253023 2.554779 3.734935 1.520215 3.925998 4.990151 2.455553 0.000000 6.306949 5.347297 2.568611 8.739547 3.941230 1.543773 10.094619 7.576277 5.123253 0.000000 5.001529 6.662744 8.778201 2.568530 7.377239 9.925368 1.543561 3.924361 6.286760 11.306153 0.000000 4.074527 2.842039 1.107035 6.430912 2.175386 2.183929 7.664649 5.146860 2.790397 2.802036 8.968431 0.000000 4.081414 2.819063 1.106899 6.440253 2.175055 2.184384 7.670640 5.149187 2.784272 2.803404 8.979015 1.766938 0.000000 2.649439 4.640151 6.310415 1.107046 4.864318 7.358943 2.186457 2.163154 3.977076 8.772874 2.806641 6.711925 6.486582 0.000000 2.650177 4.642205 6.306347 1.107046 4.867547 7.358677 2.186509 2.163237 3.979217 8.767685 2.806306 6.465726 6.716770 1.778523 0.000000 2.626362 3.171584 2.195252 4.871009 1.108167 2.812925 6.328035 4.041666 2.139605 4.253971 7.362559 3.103344 2.553737 4.663439 4.995823 0.000000 2.608834 3.184566 2.196485 4.852045 1.107886 2.818604 6.313503 4.030900 2.140463 4.257922 7.343290 2.551904 3.103773 4.965992 4.647746 1.763065 0.000000 5.079719 4.872005 2.181407 7.414511 2.790814 1.109530 8.869962 6.489776 4.213212 2.180744 9.921090 2.542364 3.098504 7.444752 7.233010 3.130314 2.590559 0.000000 5.086476 4.858978 2.181223 7.424012 2.791517 1.109542 8.876444 6.492732 4.209958 2.180710 9.932147 3.098107 2.541980 7.242759 7.460757 2.584983 3.139132 1.775309 0.000000 4.137789 5.218128 7.678765 2.183452 6.468894 8.996339 1.108989 2.774468 5.152336 10.233915 2.180883 7.649228 7.854260 3.099780 2.540207 6.747704 6.500586 9.038476 9.214615 0.000000 4.137489 5.216840 7.682390 2.183392 6.466654 8.996747 1.108998 2.774786 5.151012 10.238620 2.180822 7.858416 7.659072 2.539666 3.099780 6.505999 6.731472 9.208608 9.039465 1.775270 0.000000 2.122381 2.696174 5.162440 2.200369 4.112759 6.547161 2.834394 1.106239 2.713529 7.697661 4.269524 5.060196 5.361232 3.102900 2.538732 4.619965 4.259295 6.655385 6.889048 2.608222 3.159604 0.000000 2.122531 2.693173 5.168506 2.200381 4.110110 6.548642 2.833614 1.106254 2.711383 7.704689 4.269208 5.373916 5.069053 2.539218 3.102997 4.257399 4.607633 6.887465 6.652164 3.157823 2.607674 1.789068 0.000000 6.527463 5.358595 2.833386 8.938422 4.264819 2.197656 10.235257 7.710897 5.286249 1.106212 11.495358 2.614357 3.161710 9.104858 8.920945 4.816893 4.481243 2.547170 3.107242 10.255028 10.415439 7.672954 7.888261 0.000000 6.533478 5.347988 2.834138 8.947068 4.265855 2.197651 10.241758 7.714316 5.284578 1.106192 11.505660 3.161287 2.616748 8.940139 9.108164 4.480135 4.821277 3.107230 2.546362 10.412397 10.266338 7.878618 7.683595 1.784984 0.000000 7.158184 6.387558 3.533148 9.575314 4.759354 2.203319 10.979758 8.493284 6.060095 1.105385 12.128527 3.819301 3.820924 9.549598 9.546521 4.940313 4.945331 2.526922 2.527642 11.155939 11.158779 8.656383 8.660941 1.787336 1.787355 0.000000 5.155250 6.963088 8.894185 2.834007 7.457519 9.963191 2.197727 4.250360 6.479587 11.376808 1.106127 9.039712 9.225649 3.169352 2.619783 7.493523 7.258060 9.835406 10.008872 2.546069 3.107233 4.487847 4.830935 11.529855 11.679589 12.155417 0.000000 5.153253 6.961025 8.895586 2.832367 7.453649 9.961565 2.197588 4.249412 6.476982 11.379205 1.106136 9.216869 9.057495 2.618325 3.166359 7.273224 7.464687 9.990776 9.844769 3.107212 2.546976 4.830364 4.487785 11.671867 11.547061 12.156039 1.785678 0.000000 5.948548 7.415897 9.699463 3.532777 8.344744 10.904081 2.201396 4.740777 7.170477 12.249222 1.105082 9.841773 9.850001 3.821978 3.822570 8.364360 8.347885 10.928063 10.936898 2.526798 2.525558 4.960309 4.959080 12.404356 12.412971 13.103979 1.787132 1.787136 0.000000 4.8107146 0.2655219 0.2548684 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= 139 139 139 139 139 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4590 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.43D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 139 139 139 139 139 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.193361404062 -503.212477283154 -0.019115879092 -503.430849254190 -0.218371971036 -502.670661363899 0.760187890291 -503.467009366335 -0.796348002436 -503.543254207092 -0.076244840757 -503.544559783041 -0.001305575949 -503.544688908271 -0.000129125230 -503.544698075684 -0.000009167413 -503.544880643926 -0.000182568243 -503.544880689228 -0.000000045301 -503.544880712387 -0.000000023159 -503.544880758746 -0.000000046359 -503.544880766305 -0.000000007559 -503.544880766384 -0.000000000080 -503.544880766388 -0.000000000004 -503.544880766 16 5.016867074830e+02 -2.391573182201e+03 7.774886694980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22626743e-01 6.31314621e-01 3.76369159e-03 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 8 8 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 -0.001333287 0.018376826 0.000133094 0.005354598 -0.043389181 -0.000042311 0.001036218 0.003928470 0.001022298 -0.006409633 0.001016802 -0.000328863 -0.004413648 -0.009105626 -0.000761025 0.001047427 -0.003722967 -0.000267124 -0.001409573 0.001503349 -0.000188201 0.027114711 -0.006840803 0.000296008 -0.024633144 0.036565258 -0.000248786 -0.005690399 0.002134695 -0.000187195 0.005673334 -0.000528852 0.000297585 -0.000364775 -0.004291091 -0.004359482 -0.000237901 -0.004581077 0.003923642 0.000059299 0.003190166 0.006224953 0.000125444 0.003225222 -0.006192593 0.001740383 0.007496807 0.003001378 0.002227602 0.007624031 -0.002447278 0.001320879 0.006063152 -0.005653107 0.001755700 0.005675612 0.005873067 -0.000735333 -0.005981811 -0.005467649 -0.000332639 -0.005823178 0.005628492 -0.000049520 -0.006906593 -0.003721294 -0.000249725 -0.007070579 0.003746639 -0.001543811 -0.004749272 -0.005319026 -0.001253430 -0.004877935 0.005176791 -0.007486593 0.002896426 0.000140393 0.000466258 0.004790511 -0.005362675 0.000702470 0.004997594 0.005138447 0.007519088 -0.001615955 -0.000056176 0.043389181 0.008487969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.552500243751 -503.553063643888 -0.000563400137 -503.553057073943 0.000006569946 -503.553067335694 -0.000010261751 -503.553067766622 -0.000000430928 -503.553264978673 -0.000197212052 -503.553265050812 -0.000000072139 -503.553265030065 0.000000020748 -503.553265068456 -0.000000038391 -503.553265073895 -0.000000005439 -503.553265074004 -0.000000000109 -503.553265074036 -0.000000000032 -503.553265074 12 5.009492316634e+02 -2.370704699743e+03 7.675810443623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.797687 -18.754632 -10.021591 -9.948927 -9.909052 -9.899005 -9.897408 -9.891368 -9.890559 -9.885671 -9.879686 -0.999250 -0.922301 -0.732869 -0.722037 -0.680248 -0.655411 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13242 0.85926 0.95187 0.89991 0.97332 1.18143 1.25710 0.15292 0.39162 0.46625 1.13254 0.85916 0.97659 0.85722 1.31221 1.05283 1.01113 0.44844 0.20932 0.38144 1.17429 0.81429 0.72509 0.60715 0.84189 0.88616 0.93099 0.03927 0.10756 0.21571 1.17428 0.81424 0.72590 0.61102 0.85402 0.88138 0.93174 0.04614 0.12558 0.20422 1.17424 0.81416 0.72495 0.65156 0.86106 0.89353 0.93221 0.07854 0.16136 0.21887 1.17431 0.81429 0.72414 0.60787 0.85446 0.87986 0.91627 0.04265 0.14226 0.18557 1.17430 0.81432 0.72392 0.60741 0.84859 0.88226 0.92080 0.05414 0.13581 0.18388 1.17444 0.81415 0.74825 0.61784 0.73268 0.86937 0.97383 0.02197 0.10077 0.20985 1.17468 0.81393 0.80744 0.25291 0.84567 0.86718 0.70887 0.04339 0.06461 0.17740 1.17426 0.81437 0.72479 0.68563 0.87718 0.90471 0.91816 0.15573 0.20498 0.23260 1.17426 0.81437 0.72512 0.68500 0.88696 0.89492 0.91880 0.17089 0.18759 0.22890 0.51198 0.27885 0.51188 0.27767 0.51183 0.28148 0.51184 0.28144 0.50642 0.25370 0.50656 0.25322 0.51404 0.29405 0.51401 0.29413 0.51358 0.28970 0.51358 0.28970 0.51286 0.26652 0.51283 0.26656 0.51062 0.27721 0.51063 0.27705 0.51140 0.27289 0.51067 0.27749 0.51067 0.27753 0.51112 0.27035 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 O O 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 -0.266099 -0.240885 -0.342388 -0.368528 -0.510477 -0.341678 -0.345443 -0.263135 0.243914 -0.692402 -0.686824 0.209176 0.210446 0.206693 0.206723 0.239879 0.240223 0.191916 0.191854 0.196720 0.196718 0.220622 0.220606 0.212166 0.212320 0.215715 0.211840 0.211805 0.218522 0.00000 3.69563769e-01 6.54052998e-01 -1.23816974e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9393 1.6624 -0.0031 1.9095 -61.0128 -75.0680 -67.2499 -3.9636 -0.0212 0.0424 6.7641 -7.2911 0.5270 -3.9636 -0.0212 0.0424 13.0594 3.3323 -0.1764 2.9856 -3.3240 0.0335 -0.3171 -2.5891 -0.1502 -0.0067 -5459.7637 -344.8210 -118.3071 -36.6447 2.4573 -9.1524 0.2265 3.0236 0.3851 -969.6409 -922.5923 -65.7233 0.0282 0.9781 3.7703 0 -503.5532651 7.48E-9 9.582E-5 5.0289737,-5.4207552,0.3917815,-2.9468389,-0.0157515,0.0315098 C01 [X(C9H18O2)] 0.3695638 0.654053 -0.0012382 @ -0.000431989 0.000095780 0.000005697 -0.000009041 0.000340635 0.000019153 0.000001713 -0.000044178 -0.000014323 -0.000025529 -0.000065923 0.000002311 -0.000003884 0.000248039 0.000010032 0.000014727 0.000037742 0.000006918 -0.000004106 -0.000040930 -0.000001242 0.000258452 -0.000258093 0.000003641 0.000308313 -0.000396836 -0.000047298 0.000018812 -0.000024486 -0.000007835 -0.000030932 0.000009772 0.000010332 -0.000006290 -0.000014237 -0.000010279 -0.000019040 -0.000015027 0.000022643 -0.000007648 0.000040592 0.000015038 -0.000010879 0.000039888 -0.000017842 -0.000028386 -0.000041838 0.000024163 -0.000027518 -0.000038985 -0.000014656 -0.000009719 0.000001163 -0.000019269 -0.000005783 0.000005440 0.000014072 0.000013469 -0.000000748 -0.000010445 0.000008833 0.000002597 0.000009825 0.000000830 0.000050708 -0.000028551 -0.000004783 0.000052510 0.000028887 -0.000014114 -0.000002324 -0.000014265 -0.000011029 -0.000008527 0.000014256 -0.000035511 0.000016739 0.000004276 0.000006190 0.000009702 -0.000014142 0.000014765 0.000003604 0.000014159 0.000040077 -0.000002781 -0.000005256 140.0951 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000061137 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10712.inp" -scrdir="/scratch/" chk=000061137-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 000061137 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 16 16 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 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 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 (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| 0.000433 0.000096 0.071109 0.019003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.6211479894 146 336 146 44 44 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 29 29 29 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330496 0.000000 3.779784 2.904832 0.000000 2.433337 4.245954 6.209927 0.000000 2.400407 2.481716 1.540581 4.817771 0.000000 4.962504 4.436782 1.544528 7.373819 2.562136 0.000000 3.830534 5.218956 7.533783 1.547475 6.228645 8.789884 0.000000 1.493743 2.750280 5.008865 1.528598 3.788294 6.325621 2.545454 0.000000 1.400242 1.253023 2.554779 3.734935 1.520215 3.925998 4.990152 2.455553 0.000000 6.306949 5.347296 2.568611 8.739547 3.941230 1.543772 10.094620 7.576277 5.123253 0.000000 5.001528 6.662744 8.778201 2.568530 7.377238 9.925368 1.543561 3.924361 6.286760 11.306153 0.000000 4.074527 2.842039 1.107035 6.430912 2.175387 2.183930 7.664650 5.146860 2.790397 2.802036 8.968430 0.000000 4.081414 2.819062 1.106899 6.440253 2.175055 2.184384 7.670641 5.149186 2.784271 2.803403 8.979015 1.766938 0.000000 2.649439 4.640152 6.310414 1.107046 4.864318 7.358943 2.186457 2.163154 3.977075 8.772873 2.806641 6.711925 6.486582 0.000000 2.650176 4.642205 6.306347 1.107046 4.867546 7.358677 2.186509 2.163236 3.979218 8.767684 2.806306 6.465726 6.716770 1.778523 0.000000 2.626362 3.171585 2.195251 4.871008 1.108167 2.812925 6.328036 4.041666 2.139604 4.253970 7.362559 3.103343 2.553736 4.663439 4.995823 0.000000 2.608834 3.184566 2.196485 4.852044 1.107886 2.818605 6.313504 4.030900 2.140464 4.257922 7.343289 2.551905 3.103773 4.965993 4.647746 1.763065 0.000000 5.079719 4.872005 2.181407 7.414510 2.790814 1.109530 8.869962 6.489776 4.213211 2.180745 9.921089 2.542364 3.098503 7.444751 7.233009 3.130313 2.590558 0.000000 5.086477 4.858978 2.181222 7.424011 2.791518 1.109542 8.876444 6.492732 4.209958 2.180710 9.932146 3.098108 2.541980 7.242759 7.460756 2.584983 3.139132 1.775309 0.000000 4.137789 5.218129 7.678765 2.183452 6.468893 8.996339 1.108989 2.774468 5.152336 10.233915 2.180883 7.649228 7.854260 3.099779 2.540207 6.747705 6.500587 9.038476 9.214615 0.000000 4.137489 5.216841 7.682390 2.183392 6.466654 8.996747 1.108998 2.774786 5.151012 10.238620 2.180822 7.858416 7.659072 2.539666 3.099780 6.505999 6.731472 9.208607 9.039465 1.775269 0.000000 2.122380 2.696174 5.162440 2.200369 4.112759 6.547162 2.834394 1.106239 2.713530 7.697661 4.269524 5.060196 5.361231 3.102899 2.538732 4.619965 4.259295 6.655385 6.889048 2.608223 3.159603 0.000000 2.122532 2.693174 5.168506 2.200381 4.110110 6.548642 2.833615 1.106254 2.711383 7.704688 4.269208 5.373916 5.069053 2.539218 3.102998 4.257399 4.607634 6.887465 6.652164 3.157823 2.607674 1.789068 0.000000 6.527462 5.358594 2.833386 8.938422 4.264819 2.197656 10.235257 7.710896 5.286248 1.106212 11.495357 2.614357 3.161710 9.104857 8.920944 4.816892 4.481242 2.547170 3.107242 10.255028 10.415438 7.672954 7.888261 0.000000 6.533479 5.347988 2.834138 8.947068 4.265856 2.197651 10.241759 7.714316 5.284578 1.106191 11.505660 3.161287 2.616749 8.940139 9.108164 4.480135 4.821277 3.107230 2.546362 10.412397 10.266339 7.878619 7.683595 1.784984 0.000000 7.158184 6.387557 3.533148 9.575313 4.759354 2.203318 10.979758 8.493284 6.060094 1.105385 12.128526 3.819301 3.820924 9.549597 9.546520 4.940312 4.945330 2.526922 2.527641 11.155939 11.158778 8.656382 8.660941 1.787336 1.787355 0.000000 5.155249 6.963088 8.894185 2.834007 7.457518 9.963191 2.197727 4.250359 6.479587 11.376808 1.106126 9.039711 9.225649 3.169352 2.619783 7.493523 7.258059 9.835405 10.008872 2.546068 3.107232 4.487846 4.830935 11.529854 11.679589 12.155416 0.000000 5.153252 6.961025 8.895586 2.832368 7.453648 9.961565 2.197587 4.249412 6.476982 11.379205 1.106135 9.216869 9.057494 2.618325 3.166359 7.273225 7.464687 9.990775 9.844769 3.107212 2.546976 4.830364 4.487785 11.671867 11.547062 12.156039 1.785678 0.000000 5.948548 7.415898 9.699463 3.532778 8.344744 10.904081 2.201396 4.740777 7.170477 12.249222 1.105083 9.841773 9.850001 3.821978 3.822571 8.364360 8.347886 10.928063 10.936898 2.526797 2.525558 4.960309 4.959080 12.404355 12.412971 13.103979 1.787132 1.787136 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,3,4,5,8,9,2,1/CRV:9.3,10.1/rA:29OO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s1s4;s1s2s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.8107133 0.2655219 0.2548684 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= 5253 NPrTT= 25936 LenC2= 4590 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.43D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 139 139 139 139 139 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.218280608093 -503.200735034465 0.017545573628 -503.417699297930 -0.216964263464 -503.150771013144 0.266928284786 -503.526183913084 -0.375412899940 -503.552172612475 -0.025988699392 -503.553004038397 -0.000831425922 -503.553060816753 -0.000056778356 -503.553068940141 -0.000008123387 -503.553264866912 -0.000195926772 -503.553264916428 -0.000000049516 -503.553264965350 -0.000000048922 -503.553264971940 -0.000000006590 -503.553264979187 -0.000000007247 -503.553264979389 -0.000000000202 -503.553264979393 -0.000000000005 -503.553264979400 -0.000000000007 -503.553264979 17 5.009492319563e+02 -2.370704682744e+03 7.675810378189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179222. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.05D+02 3.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.86D+01 1.26D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 8.57D-02 3.21D-02. 86 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 1.90D-05 4.32D-04. 34 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 7.62D-10 3.79D-06. 2 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 5.08D-14 2.52D-08. 1 vectors produced by pass 6 Test12= 4.99D-15 1.11D-09 XBig12= 4.59D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 384 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.150 -1.493 95.083 0.039 0.045 81.568 166.579 -6.562 174.598 0.134 0.007 136.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT835.900S Sun Jun 4 07:36:03 2017 -18.79769 -18.75463 -10.02159 -9.94893 -9.90905 -9.89900 -9.89741 -9.89137 -9.89056 -9.88567 -9.87969 -0.99925 -0.92230 -0.73287 -0.72204 -0.68025 -0.65541 -0.59745 -0.56512 -0.52505 -0.51966 -0.49265 -0.44221 -0.43539 -0.42539 -0.40136 -0.39790 -0.37869 -0.37795 -0.37254 -0.35470 -0.34220 -0.33385 -0.31725 -0.31253 -0.30229 -0.29907 -0.29290 -0.29150 -0.28575 -0.28420 -0.27861 -0.24993 -0.22093 -0.03937 0.05307 0.08196 0.08748 0.09074 0.09842 0.12087 0.12759 0.13028 0.13942 0.14834 0.14977 0.15528 0.15686 0.17336 0.17459 0.18016 0.18240 0.18436 0.19270 0.19481 0.19623 0.20356 0.21240 0.23101 0.23745 0.24334 0.24688 0.25510 0.26227 0.27295 0.27667 0.27973 0.28005 0.30098 0.30351 0.31232 0.32132 0.32805 0.34410 0.34626 0.35366 0.38337 0.38977 0.40621 0.42426 0.42601 0.44798 0.46609 0.47607 0.48973 0.50554 0.50621 0.51772 0.55535 0.63630 0.68757 0.69162 0.74225 0.79544 0.84062 0.84787 0.86032 0.87513 0.92034 0.92529 0.96052 0.96995 0.97821 0.98976 1.01010 1.01813 1.02345 1.03778 1.07926 1.08620 1.09370 1.10333 1.10851 1.12276 1.13678 1.14420 1.17535 1.18043 1.22397 1.23393 1.32267 1.40850 1.45279 1.65281 1.74599 22.40272 22.48249 22.53492 22.57115 22.60623 22.63304 22.65732 22.66152 22.67297 41.51373 41.54712 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 O O 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 -0.266099 -0.240886 -0.342387 -0.368529 -0.510477 -0.341678 -0.345444 -0.263134 0.243915 -0.692402 -0.686824 0.209175 0.210446 0.206693 0.206723 0.239879 0.240223 0.191916 0.191853 0.196720 0.196718 0.220622 0.220606 0.212166 0.212321 0.215715 0.211840 0.211805 0.218522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.266099 -0.240886 0.077234 0.044888 -0.030375 0.042092 0.047995 0.178094 0.243915 -0.052201 -0.044657 0.00000 3.70081569e-01 -6.53760545e-01 -1.05468581e-03 1.41150260e+02 -1.49345636e+00 9.50833332e+01 3.85192940e-02 4.52270892e-02 8.15676078e+01 -14.3200 0.0001 0.0006 0.0008 4.4351 9.1232 14.3805 35.6060 52.6228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6447 34.8658 52.4128 56.3471 79.0561 111.6400 114.2541 128.1268 176.1233 227.4415 228.7254 229.2928 234.8332 297.4998 377.8930 411.6633 504.1403 545.4495 672.8648 723.9108 739.5976 790.6873 796.7352 850.7628 901.4224 914.3637 920.3380 930.2130 931.4858 1034.8827 1042.6527 1080.7942 1084.5442 1100.1235 1105.2734 1124.9087 1137.7219 1147.3683 1204.3401 1212.0315 1261.7618 1269.8339 1271.1190 1274.6480 1286.3892 1289.7938 1332.0924 1344.9598 1363.3590 1375.5949 1390.9664 1394.4926 1439.5236 1467.2121 1469.1315 1472.9992 1475.5338 1476.4477 1478.9064 1481.4100 1487.7945 1490.5059 1638.6239 2963.0580 2969.5128 2974.2783 2976.7867 2984.1373 2990.8117 2995.4548 3000.0409 3005.8484 3012.5702 3027.9745 3042.9334 3058.0223 3069.0014 3072.5264 3073.7692 3076.9924 3077.6842 2.1370 4.5756 1.7607 3.8132 2.3476 1.9665 2.1128 3.6354 2.5469 3.8067 1.4236 2.2657 1.1548 4.5068 3.5877 3.0029 3.8101 2.6307 6.0599 1.1065 1.0706 1.2675 1.1440 5.4074 1.7458 1.9608 1.2891 7.2514 1.1630 3.3723 3.3737 2.2182 2.0964 2.8444 1.5038 2.6058 3.1082 1.4874 1.4582 1.3474 1.4068 1.1549 1.3112 1.1771 1.0842 1.0589 1.4964 1.4718 1.6557 1.6169 1.2239 1.2202 1.0864 1.0715 1.0785 1.0669 1.0662 1.0421 1.0416 1.0651 1.0803 1.0903 9.7875 1.0591 1.0587 1.0362 1.0367 1.0610 1.0599 1.0598 1.0568 1.0999 1.1003 1.0990 1.1037 1.1027 1.1046 1.1010 1.0994 1.0994 1.1040 0.0002 0.0033 0.0028 0.0071 0.0086 0.0144 0.0163 0.0352 0.0465 0.1160 0.0439 0.0702 0.0375 0.2350 0.3019 0.2998 0.5705 0.4611 1.6165 0.3416 0.3450 0.4669 0.4279 2.3060 0.8358 0.9659 0.6433 3.6969 0.5945 2.1279 2.1609 1.5266 1.4529 2.0282 1.0824 1.9428 2.3704 1.1537 1.2462 1.1662 1.3196 1.0972 1.2482 1.1268 1.0571 1.0379 1.5644 1.5687 1.8132 1.8027 1.3952 1.3980 1.3264 1.3590 1.3714 1.3639 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