Gaussian 09 GINC-KIMIK2078 CBGUSER 000288786 EM64L-G09RevD.01 14-Apr-2018 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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3527.inp" -scrdir="/scratch/" chk=000288786.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 000288786 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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 36 9 4 5 6 7 9 22 23 8 12 24 25 26 27 28 29 11 13 10 11 14 15 30 16 31 17 18 16 32 33 19 34 20 35 21 37 21 38 39 1.3706 0.9999 1.2138 1.547 1.5329 1.5403 1.5472 1.5125 1.1144 1.1138 1.4117 1.4043 1.0961 1.0958 1.0943 1.096 1.0953 1.0961 1.4769 1.4066 1.488 1.3541 1.4719 1.397 1.0902 1.3936 1.0929 1.4056 1.4057 1.3971 1.0899 1.0883 1.3954 1.0947 1.3976 1.0881 1.3997 1.0894 1.3978 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 4 4 4 5 5 6 3 3 3 9 9 22 3 3 8 3 3 3 24 24 25 3 3 3 27 27 28 5 5 11 2 2 4 9 9 11 1 1 8 5 5 15 8 8 16 10 10 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 7 6 7 7 9 22 23 22 23 23 8 12 12 24 25 26 25 26 26 27 28 29 28 29 29 11 13 13 4 10 10 11 14 14 8 10 10 15 30 30 16 31 31 17 18 18 16 32 32 15 33 33 19 34 34 20 35 35 21 37 37 21 38 38 20 39 39 112.6 110.0473 112.0508 106.3608 109.7842 111.7845 106.7512 120.1177 108.9641 108.6937 107.0332 106.4877 104.4529 121.6051 120.8519 117.5378 111.156 111.4343 113.0422 107.3632 107.3488 106.1729 111.4063 112.3442 111.0933 108.0195 106.7802 106.9204 122.4693 120.7946 116.731 119.1935 121.4702 119.2965 120.4036 115.9041 123.6438 109.832 123.4553 126.6502 121.6073 120.4691 117.9235 120.5594 119.2012 120.2392 120.1317 120.2067 119.6615 120.3052 119.7212 119.9735 119.1789 120.3228 120.4982 120.0014 119.2388 120.7501 119.9354 120.1848 119.8655 120.274 119.7688 119.957 120.2793 119.7652 119.9548 119.8417 120.0361 120.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 36 36 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 22 22 23 23 3 3 12 12 3 3 8 8 5 5 13 13 5 5 11 11 2 2 4 4 9 9 14 14 9 9 11 11 5 5 30 30 8 8 31 31 10 10 18 18 10 10 17 17 12 12 32 32 14 14 34 34 14 14 35 35 17 17 37 37 18 18 38 38 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 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 9 9 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 10 9 22 23 9 22 23 9 22 23 8 12 8 12 8 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 10 2 10 2 10 11 13 11 13 15 30 15 30 1 10 1 10 16 31 16 31 11 14 11 14 1 8 1 8 17 18 17 18 16 32 16 32 15 33 15 33 19 34 19 34 20 35 20 35 13 33 13 33 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 174.4677 -2.8249 -48.6426 75.2346 -171.5072 73.8067 -162.3161 -49.0579 -169.8979 -46.0207 67.2375 65.5927 -115.2653 -58.1849 120.957 -176.454 2.6879 -167.8781 72.4061 -47.0767 -45.2793 -164.9951 75.5221 76.0626 -43.6532 -163.136 -177.1963 61.4468 -58.2769 62.6669 -58.69 -178.4137 -57.3963 -178.7533 61.523 156.3834 -25.8763 31.5877 -150.672 -79.691 98.0492 -3.1951 177.6492 177.6357 -1.52 -178.3412 1.7476 0.8346 -179.0766 139.7701 -43.0455 -41.042 136.1424 1.1585 -178.6748 -178.0439 2.1227 -124.4089 53.1509 57.904 -124.5361 175.0134 -1.8116 -2.3498 -179.1749 -53.7179 126.1699 123.7541 -56.3582 0.2351 -179.8708 -179.8515 0.0426 -0.0538 179.8217 179.7778 -0.3467 -179.3214 1.8013 0.7903 -178.087 179.3135 -2.064 -0.7982 177.8243 -0.6357 179.489 179.4705 -0.4048 -0.1412 -179.9901 178.7189 -1.13 0.1576 179.8476 -178.4693 1.2207 -0.5025 179.8967 179.346 -0.2548 0.494 -179.9056 -179.1954 0.405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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= 11950 LenP2D= 38854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00245 0.00341 0.00559 0.01058 0.01270 0.01401 0.01563 0.01765 0.01779 0.01943 0.02039 0.02067 0.02072 0.02084 0.02088 0.02099 0.02102 0.02110 0.02116 0.02123 0.02127 0.02128 0.02131 0.02159 0.02262 0.02956 0.03835 0.04283 0.04937 0.05212 0.05269 0.05319 0.05572 0.05636 0.05774 0.06924 0.09788 0.10271 0.13189 0.15412 0.15931 0.15975 0.15993 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16020 0.16050 0.16090 0.16167 0.16422 0.17045 0.19093 0.21861 0.22002 0.22056 0.22420 0.23267 0.23884 0.24544 0.24865 0.25120 0.25758 0.26927 0.27825 0.28680 0.28926 0.30735 0.30906 0.32013 0.32298 0.32537 0.34092 0.34130 0.34133 0.34171 0.34235 0.34325 0.34430 0.34571 0.34773 0.34826 0.34889 0.34962 0.35020 0.35050 0.35090 0.35622 0.36985 0.39112 0.40885 0.41412 0.41804 0.42260 0.44519 0.45118 0.45371 0.45555 0.45884 0.45954 0.46368 0.47828 0.48530 0.49807 0.55083 0.89462 RFO step: Lambda=-2.92891145D-07. 1 2 0.00150414 0.00000092 0.00000064 0.00000029 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 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 D99 D100 D101 D102 D103 D104 D105 2.65542 1.88660 2.41171 2.95593 2.91751 2.94852 2.93782 2.88254 2.09682 2.08723 2.71912 2.68003 2.08784 2.08983 2.08230 2.08803 2.08958 2.08747 2.81526 2.69967 2.78900 2.63887 2.84304 2.66613 2.06360 2.65529 2.06315 2.68477 2.69199 2.66432 2.07067 2.06923 2.66675 2.06697 2.67204 2.07277 2.67427 2.07041 2.67038 2.07068 2.07049 1.91072 1.89650 1.95647 1.85099 1.93134 1.96163 1.86620 2.04859 1.89737 1.90943 1.90137 1.83242 1.86621 2.13840 2.09221 2.05250 1.91766 1.92037 1.96634 1.89072 1.88445 1.88232 1.95529 1.95703 1.90160 1.89538 1.86828 1.88282 2.19567 2.07590 2.01058 2.06361 2.09988 2.11970 2.18655 2.03075 2.06513 1.91611 2.05160 2.31530 2.14297 2.07941 2.06079 2.13110 2.06141 2.09065 2.11236 2.10241 2.06822 2.08501 2.09217 2.10599 2.07874 2.09484 2.10960 2.10543 2.08060 2.09706 2.10868 2.08544 2.08852 2.10157 2.08810 2.09347 2.09529 2.08962 2.09824 2.08708 2.09795 2.09812 3.09979 -0.02388 -1.46060 0.70617 2.73834 0.67945 2.84621 -1.40479 2.71008 -1.40635 0.62583 0.89613 -2.23160 -1.25904 1.89642 2.93913 -0.18860 3.01257 0.93230 -1.16875 -1.15045 3.05246 0.95141 0.99115 -1.08912 3.09301 -3.10866 1.03811 -1.04484 1.10457 -1.03184 -3.11479 -1.01802 3.12875 1.04580 -2.32502 0.82039 1.79342 -1.34436 -0.20042 2.94499 0.07897 -3.11398 -3.07618 0.01405 3.11572 -0.01955 -0.01268 3.13523 2.73898 -0.42421 -0.35294 2.76705 -0.00234 -3.13594 3.09322 -0.04037 -3.04454 0.05448 0.09316 -3.09101 3.02873 -0.08994 -0.06952 3.09499 -1.01491 2.10514 2.08720 -1.07593 -0.00097 -3.13703 3.13437 -0.00169 -0.01151 3.13353 3.12195 -0.01619 3.13593 0.00894 0.01547 -3.11153 -3.13387 -0.02773 -0.01328 3.09286 0.01310 -3.13198 -3.13408 0.00404 -0.00644 -3.13871 3.12042 -0.01185 0.00199 3.13376 -3.10409 0.02767 -0.00514 -3.13703 3.12710 -0.00478 0.00733 3.13922 -3.12439 0.00750 -0.00004 0.00000 -0.00014 -0.00004 0.00010 -0.00010 0.00005 -0.00001 0.00005 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00008 0.00001 -0.00008 0.00009 0.00006 -0.00015 0.00012 -0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00165 0.00139 0.00125 0.00099 0.00009 0.00021 -0.00005 0.00007 -0.00011 -0.00015 -0.00014 -0.00018 -0.00032 -0.00039 -0.00006 -0.00013 0.00038 0.00024 0.00013 -0.00001 0.00018 0.00021 0.00005 0.00009 -0.00012 -0.00002 -0.00005 0.00005 -0.00001 -0.00019 0.00013 -0.00005 0.00023 0.00027 0.00014 0.00017 -0.00017 -0.00021 0.00001 -0.00002 -0.00008 -0.00004 -0.00017 -0.00018 0.00030 -0.00029 0.00013 -0.00004 0.00016 0.00006 0.00001 -0.00010 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00016 -0.00010 0.00007 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00008 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00012 -0.00017 0.00005 -0.00006 0.00010 -0.00002 0.00010 0.00025 -0.00002 0.00047 -0.00027 -0.00020 -0.00029 -0.00001 0.00001 0.00000 -0.00011 -0.00003 -0.00003 0.00005 0.00000 0.00013 0.00009 -0.00001 -0.00003 -0.00008 0.00006 -0.00005 -0.00011 0.00003 0.00008 0.00030 0.00013 -0.00043 0.00010 0.00020 -0.00033 0.00031 -0.00025 -0.00006 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 0.00021 -0.00023 0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00010 -0.00008 -0.00005 0.00018 -0.00013 0.00006 -0.00013 0.00008 -0.00001 0.00000 0.00001 -0.00008 0.00011 -0.00003 0.00006 0.00003 -0.00009 -0.00027 -0.00036 -0.00028 -0.00047 -0.00056 -0.00023 -0.00043 -0.00052 -0.00012 -0.00032 -0.00041 -0.00039 -0.00013 -0.00041 -0.00015 -0.00058 -0.00032 0.00088 0.00091 0.00079 0.00077 0.00080 0.00068 0.00086 0.00089 0.00077 0.00084 0.00087 0.00095 0.00109 0.00113 0.00121 0.00092 0.00095 0.00103 -0.00074 -0.00048 -0.00067 -0.00042 -0.00012 0.00014 0.00066 0.00071 0.00041 0.00046 -0.00064 -0.00050 -0.00039 -0.00026 0.00007 0.00018 0.00002 0.00013 -0.00022 -0.00023 -0.00018 -0.00019 0.00196 0.00137 0.00170 0.00111 -0.00145 -0.00158 -0.00086 -0.00099 0.00184 0.00156 0.00130 0.00102 0.00007 0.00021 -0.00007 0.00007 -0.00012 -0.00016 -0.00011 -0.00015 -0.00038 -0.00040 -0.00010 -0.00012 0.00041 0.00052 0.00014 0.00025 0.00019 0.00024 0.00005 0.00010 -0.00008 0.00000 -0.00007 0.00002 0.00001 -0.00016 -0.00009 -0.00026 0.00023 0.00027 0.00015 0.00019 -0.00020 -0.00023 -0.00003 -0.00006 2.65534 1.88656 2.41154 2.95574 2.91780 2.94823 2.93795 2.88250 2.09698 2.08729 2.71913 2.67993 2.08788 2.08984 2.08232 2.08804 2.08959 2.08748 2.81531 2.69963 2.78916 2.63877 2.84310 2.66611 2.06362 2.65531 2.06314 2.68474 2.69197 2.66429 2.07068 2.06922 2.66677 2.06693 2.67196 2.07281 2.67424 2.07040 2.67037 2.07066 2.07052 1.91061 1.89633 1.95652 1.85093 1.93144 1.96161 1.86630 2.04885 1.89736 1.90990 1.90110 1.83223 1.86592 2.13839 2.09221 2.05250 1.91754 1.92034 1.96630 1.89077 1.88445 1.88245 1.95538 1.95702 1.90158 1.89530 1.86834 1.88277 2.19556 2.07593 2.01067 2.06391 2.10001 2.11927 2.18665 2.03095 2.06480 1.91641 2.05135 2.31524 2.14295 2.07939 2.06083 2.13106 2.06145 2.09065 2.11257 2.10218 2.06823 2.08506 2.09217 2.10594 2.07872 2.09494 2.10952 2.10538 2.08079 2.09693 2.10874 2.08531 2.08859 2.10157 2.08810 2.09348 2.09521 2.08972 2.09821 2.08714 2.09797 2.09803 3.09953 -0.02424 -1.46087 0.70569 2.73778 0.67922 2.84578 -1.40532 2.70995 -1.40667 0.62542 0.89574 -2.23173 -1.25944 1.89627 2.93855 -0.18892 3.01345 0.93321 -1.16796 -1.14968 3.05326 0.95209 0.99201 -1.08823 3.09378 -3.10782 1.03898 -1.04389 1.10566 -1.03072 -3.11358 -1.01711 3.12970 1.04683 -2.32575 0.81991 1.79275 -1.34477 -0.20053 2.94513 0.07963 -3.11326 -3.07577 0.01451 3.11508 -0.02006 -0.01308 3.13497 2.73905 -0.42403 -0.35292 2.76718 -0.00256 -3.13616 3.09305 -0.04056 -3.04258 0.05584 0.09486 -3.08990 3.02727 -0.09152 -0.07039 3.09400 -1.01307 2.10670 2.08851 -1.07491 -0.00091 -3.13682 3.13429 -0.00162 -0.01163 3.13337 3.12185 -0.01634 3.13555 0.00854 0.01537 -3.11164 -3.13346 -0.02721 -0.01314 3.09311 0.01329 -3.13174 -3.13402 0.00413 -0.00652 -3.13872 3.12036 -0.01184 0.00200 3.13360 -3.10418 0.02742 -0.00491 -3.13676 3.12725 -0.00460 0.00713 3.13899 -3.12442 0.00743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000028 0.006273 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.029967e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 36 9 4 5 6 7 9 22 23 8 12 24 25 26 27 28 29 11 13 10 11 14 15 30 16 31 17 18 16 32 33 19 34 20 35 21 37 21 38 39 1.4052 0.9983 1.2762 1.5642 1.5439 1.5603 1.5546 1.5254 1.1096 1.1045 1.4389 1.4182 1.1048 1.1059 1.1019 1.1049 1.1058 1.1046 1.4898 1.4286 1.4759 1.3964 1.5045 1.4109 1.092 1.4051 1.0918 1.4207 1.4245 1.4099 1.0958 1.095 1.4112 1.0938 1.414 1.0969 1.4152 1.0956 1.4131 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 4 4 4 5 5 6 3 3 3 9 9 22 3 3 8 3 3 3 24 24 25 3 3 3 27 27 28 5 5 11 2 2 4 9 9 11 1 1 8 5 5 15 8 8 16 10 10 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 7 6 7 7 9 22 23 22 23 23 8 12 12 24 25 26 25 26 26 27 28 29 28 29 29 11 13 13 4 10 10 11 14 14 8 10 10 15 30 30 16 31 31 17 18 18 16 32 32 15 33 33 19 34 34 20 35 35 21 37 37 21 38 38 20 39 39 109.4763 108.6615 112.0974 106.0539 110.6578 112.3933 106.9256 117.3757 108.7115 109.4023 108.9407 104.9902 106.9261 122.521 119.8747 117.5997 109.8736 110.0293 112.6627 108.3305 107.971 107.8489 112.0299 112.1297 108.9538 108.5972 107.0447 107.8776 125.8027 118.9402 115.1979 118.236 120.314 121.4496 125.2801 116.3536 118.3231 109.7847 117.5478 132.657 122.7833 119.1414 118.0743 122.1028 118.1102 119.7854 121.0294 120.4594 118.5 119.4625 119.8723 120.6644 119.1031 120.0255 120.8712 120.6322 119.2097 120.1528 120.8186 119.4872 119.6633 120.4112 119.6394 119.9473 120.0511 119.7262 120.2204 119.5806 120.2035 120.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 D99 D100 D101 D102 D103 D104 36 36 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 22 22 23 23 3 3 12 12 3 3 8 8 5 5 13 13 5 5 11 11 2 2 4 4 9 9 14 14 9 9 11 11 5 5 30 30 8 8 31 31 10 10 18 18 10 10 17 17 12 12 32 32 14 14 34 34 14 14 35 35 17 17 37 37 18 18 38 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 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 9 9 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 10 9 22 23 9 22 23 9 22 23 8 12 8 12 8 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 10 2 10 2 10 11 13 11 13 15 30 15 30 1 10 1 10 16 31 16 31 11 14 11 14 1 8 1 8 17 18 17 18 16 32 16 32 15 33 15 33 19 34 19 34 20 35 20 35 13 33 13 33 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 177.6051 -1.3684 -83.686 40.4603 156.8954 38.9298 163.0761 -80.4888 155.2759 -80.5778 35.8574 51.3445 -127.8614 -72.1375 108.6567 168.3998 -10.806 172.6075 53.4169 -66.9645 -65.916 174.8933 54.512 56.7885 -62.4022 177.2165 -178.1131 59.4793 -59.8649 63.2873 -59.1203 -178.4645 -58.3285 179.2639 59.9197 -133.2136 47.0049 102.7555 -77.026 -11.483 168.7355 4.5249 -178.4178 -176.2521 0.8052 178.5176 -1.1203 -0.7268 179.6352 156.932 -24.3055 -20.2221 158.5404 -0.134 -179.6759 177.2287 -2.3133 -174.4392 3.1212 5.3378 -177.1018 173.5332 -5.1534 -3.9834 177.33 -58.1499 120.6158 119.5879 -61.6465 -0.0557 -179.7384 179.586 -0.0968 -0.6596 179.5381 178.8748 -0.9274 179.6758 0.512 0.8865 -178.2773 -179.5575 -1.5885 -0.761 177.2079 0.7505 -179.449 -179.5693 0.2312 -0.3689 -179.8351 178.7871 -0.6791 0.1141 179.551 -177.8513 1.5856 -0.2947 -179.7387 179.1698 -0.2741 0.4199 179.8638 -179.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616921 0.000000 4.162524 3.716310 0.000000 4.480889 2.356314 1.546956 0.000000 3.565710 4.040296 1.532899 2.523610 0.000000 3.869340 4.501946 1.540282 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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 1.13227 0.85944 0.94699 0.89400 1.08810 1.19857 1.18383 0.27966 0.40717 0.41136 1.13244 0.85921 0.97253 0.85421 1.12664 1.18211 1.09788 0.34966 0.37772 0.21148 1.17432 0.81385 0.72310 0.52694 0.86695 0.85972 0.86235 0.00369 0.01544 -0.00799 1.17428 0.81400 0.72696 0.65814 0.88284 0.89340 0.90576 0.11869 0.17942 0.12673 1.17437 0.81370 0.75393 0.42151 0.92357 0.90469 0.76515 -0.13091 -0.15534 0.18868 1.17421 0.81419 0.72261 0.72042 0.92467 0.92834 0.87315 0.22642 0.22540 0.15355 1.17423 0.81418 0.72444 0.72613 0.90096 0.89150 0.92569 0.19604 0.21412 0.23981 1.17427 0.81373 0.75171 0.43951 0.89231 0.93810 0.80965 -0.07602 -0.16265 0.21646 1.17456 0.81361 0.79239 0.36419 0.79795 0.82160 0.87218 0.13032 0.15961 0.07650 1.17413 0.81384 0.73192 0.44473 0.90516 0.88625 0.88564 -0.08014 0.16117 0.11801 1.17440 0.81366 0.76850 0.39067 0.94260 0.81500 0.79071 0.05045 0.15308 0.09765 1.17433 0.81394 0.75080 0.55370 0.92708 0.94298 0.76840 0.10279 0.10557 0.25718 1.17436 0.81395 0.75380 0.55090 0.93545 0.93786 0.75310 0.06964 0.15491 0.22471 1.17432 0.81380 0.74908 0.45227 0.90744 0.78648 0.92607 -0.12924 0.21453 -0.17151 1.17438 0.81406 0.75426 0.53149 0.94130 0.92482 0.75585 0.15233 -0.01902 0.23600 1.17437 0.81410 0.75352 0.53087 0.92380 0.94078 0.76392 0.00133 0.11453 0.23641 1.17437 0.81394 0.75409 0.55461 0.92498 0.75306 0.94523 0.03736 0.21380 0.21207 1.17434 0.81396 0.74892 0.54104 0.93290 0.78017 0.92188 0.09577 0.24939 0.18579 1.17439 0.81408 0.75545 0.52316 0.93446 0.75759 0.92820 0.04852 0.23699 0.06313 1.17438 0.81409 0.75454 0.51755 0.92302 0.76456 0.93457 -0.00248 0.23293 0.12417 1.17439 0.81413 0.75523 0.52472 0.94408 0.76485 0.91213 0.14513 0.22688 -0.01594 0.50537 0.24883 0.50415 0.25633 0.51351 0.25356 0.51553 0.26664 0.51753 0.23166 0.51494 0.24756 0.51647 0.26224 0.51506 0.25647 0.52069 0.22091 0.51473 0.21530 0.51924 0.25038 0.51913 0.24340 0.50941 0.20262 0.52003 0.20951 0.47066 0.15400 0.51873 0.24765 0.51926 0.24862 0.51936 0.24552 0.2345 -0.5550 2.2751 2.3535 -105.3820 -117.4848 -130.3054 -4.0492 -5.7392 -3.1908 12.3420 0.2393 -12.5813 -4.0492 -5.7392 -3.1908 -32.8517 20.8397 7.6562 19.1721 20.8172 -8.3411 -25.7411 5.9513 -7.1188 4.6420 -5068.2455 -1470.1163 -953.9113 41.3771 -47.5656 75.7082 -48.4706 -42.5608 -91.9167 -1209.6229 -1073.2331 -432.1571 -40.4759 -8.6010 -23.3784 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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775949 0.000000 4.468169 3.666860 0.000000 4.484784 2.407802 1.564210 0.000000 3.718829 4.572296 1.543878 2.525028 0.000000 4.550098 3.837085 1.560287 2.591810 2.552978 0.000000 5.978904 4.667338 1.554628 2.491704 2.574716 2.502744 0.000000 2.368787 4.530185 2.615830 3.059885 1.438898 3.277447 3.926973 0.000000 3.793345 1.276221 2.639660 1.525375 3.339763 3.002535 3.874159 3.261801 0.000000 2.395747 2.389213 3.196506 2.618045 3.312960 3.321560 4.688938 2.643626 1.475874 0.000000 1.405190 3.684855 3.143362 3.084589 2.607271 3.416794 4.664684 1.489769 2.551259 1.396428 0.000000 4.761023 5.904687 2.564396 3.675942 1.418210 3.554805 2.861100 2.443888 4.700834 4.706523 3.856930 0.000000 2.614413 5.839420 3.908222 4.393884 2.469967 4.573636 5.026994 1.428603 4.594130 3.803143 2.464252 2.787302 0.000000 2.762657 2.799534 4.613679 3.956771 4.770288 4.443277 6.087315 3.947862 2.532381 1.504469 2.491374 6.152563 4.898684 0.000000 4.892194 6.954257 3.883704 4.846494 2.483676 4.779794 4.259375 2.850199 5.704389 5.441504 4.332625 1.410855 2.426783 6.796195 0.000000 3.993503 6.925553 4.415321 5.139214 2.872443 5.202829 5.176077 2.479684 5.659914 5.072381 3.785887 2.436200 1.405117 6.260224 1.409897 0.000000 3.790132 2.966757 5.600932 4.617652 5.814939 5.618227 6.980586 4.992058 3.145692 2.546658 3.588484 7.180680 5.858409 1.420719 7.800546 7.219494 0.000000 3.009130 3.884409 5.297755 4.968101 5.415216 4.737837 6.787924 4.566504 3.635302 2.542755 3.151552 6.751564 5.408257 1.424538 7.340299 6.756515 2.445233 0.000000 4.722864 4.117565 6.919664 5.977668 7.141980 6.769908 8.305695 6.256529 4.474723 3.842657 4.799001 8.510956 7.031171 2.460279 9.086174 8.421540 1.411184 2.819800 0.000000 4.128619 4.823334 6.680298 6.255608 6.824791 6.062827 8.147613 5.927438 4.834911 3.844901 4.487024 8.156418 6.665835 2.468311 8.698781 8.033037 2.827114 1.413982 2.444159 0.000000 4.867535 4.924680 7.390016 6.687893 7.582003 6.966298 8.828085 6.657993 5.180257 4.355868 5.169161 8.945903 7.386953 2.851446 9.490762 8.787143 2.452743 2.448958 1.415162 1.413105 0.000000 4.590456 3.013877 2.188957 1.109588 2.594808 3.519541 2.888832 3.019542 2.157942 3.024143 3.254441 3.539981 4.139530 4.384934 4.540316 4.787706 4.872337 5.540674 6.274913 6.810241 7.126229 0.000000 5.523589 2.425451 2.194217 1.104517 3.450991 3.003050 2.523688 4.146705 2.101972 3.467069 4.134216 4.445531 5.476241 4.622946 5.706762 6.142216 5.130984 5.620901 6.422294 6.822673 7.173183 1.778976 0.000000 5.092230 4.940911 2.197090 3.541038 2.845082 1.104838 2.702506 3.705071 4.084758 4.266268 4.107853 3.467539 4.803169 5.364455 4.629349 5.202464 6.613124 5.489451 7.728748 6.795834 7.814703 4.357870 3.922115 0.000000 5.352216 3.590985 2.199877 2.788059 3.510734 1.105888 2.753143 4.248346 3.107373 3.748031 4.189099 4.495353 5.601683 4.693046 5.790708 6.262183 5.737316 4.989909 6.818106 6.205242 7.027420 3.849746 2.800382 1.792256 0.000000 3.727485 3.666338 2.230156 2.933073 2.795313 1.101906 3.494025 3.008661 2.805377 2.677008 2.769771 3.971107 4.275092 3.610513 5.000469 5.129507 4.900005 3.723545 5.967901 5.050963 6.037714 3.826660 3.533602 1.784966 1.784432 0.000000 6.397506 5.615289 2.219546 3.486309 2.883008 2.746681 1.104937 4.296924 4.768748 5.400123 5.192959 2.778249 5.241530 6.785044 4.106803 5.184529 7.800467 7.324507 9.098331 8.697006 9.503044 3.886307 3.589587 2.478530 3.104014 3.767179 0.000000 6.352611 5.041127 2.221422 2.742789 2.852393 3.495382 1.105758 4.169432 4.257062 5.120467 5.036257 2.867304 5.114905 6.569545 4.139666 5.118980 7.329269 7.425553 8.703453 8.787839 9.361065 2.714570 2.749367 3.740766 3.774532 4.393434 1.795237 0.000000 6.610118 4.475755 2.180064 2.697762 3.516904 2.713341 1.104640 4.763940 3.961334 5.003337 5.256919 3.956689 5.974839 6.276729 5.359714 6.234674 7.086444 6.966849 8.354738 8.256219 8.882658 3.291116 2.282822 3.018571 2.497173 3.750491 1.776695 1.786861 0.000000 5.763375 6.300500 2.746198 3.957522 2.170745 3.715671 2.419163 3.437266 5.191549 5.440611 4.763475 1.092009 3.879075 6.911738 2.152469 3.414082 7.927398 7.515730 9.274843 8.929470 9.725916 3.887281 4.495911 3.475460 4.505362 4.383093 2.075598 2.350355 3.494974 0.000000 2.190750 6.157878 4.780046 5.074349 3.450216 5.317523 6.011990 2.168556 4.986122 3.948983 2.606280 3.878963 1.091769 4.762224 3.418075 2.165737 5.628871 5.188572 6.671928 6.310203 6.974304 4.811608 6.177153 5.613192 6.312220 4.833180 6.276052 6.116244 6.906965 4.970780 0.000000 5.946341 7.954774 4.739373 5.756230 3.466016 5.629575 4.832152 3.945797 6.723103 6.526913 5.428068 2.175122 3.426934 7.890896 1.095751 2.182728 8.887334 8.419992 10.177934 9.776941 10.583438 5.410623 6.530583 5.345657 6.605835 5.946667 4.517178 4.605657 5.930106 2.470569 4.333848 0.000000 4.584235 7.906926 5.510198 6.192639 3.967346 6.265790 6.233408 3.466133 6.652704 5.967274 4.634697 3.436141 2.170972 7.048143 2.184286 1.094988 7.954778 7.490297 9.091773 8.693190 9.428165 5.777701 7.202186 6.219899 7.336155 6.139931 6.194195 6.120683 7.304101 4.324907 2.495419 2.530592 0.000000 4.208756 2.721348 5.521141 4.320340 5.760560 5.810983 6.789993 5.032018 2.986481 2.750451 3.795814 7.078337 5.901088 2.175208 7.714055 7.194072 1.093796 3.436167 2.176810 3.920743 3.443582 4.387015 4.763496 6.855595 5.909282 5.259705 7.702755 6.989006 6.887106 7.785046 5.743137 8.773090 7.937555 0.000000 2.895179 4.304273 4.960879 4.961865 5.026089 4.188494 6.431584 4.263550 3.847580 2.748644 3.040272 6.289358 5.093760 2.184185 6.873943 6.357182 3.440043 1.096865 3.916153 2.176601 3.440044 5.623384 5.656820 4.776719 4.539886 3.103216 6.820671 7.166482 6.661927 7.025986 4.967756 7.920680 7.103050 4.343517 0.000000 0.998348 4.639226 5.046297 4.856846 4.520901 4.990443 6.592405 3.242777 3.873525 2.402441 1.976546 5.663424 3.595872 2.183485 5.872507 4.982489 3.103240 2.292175 3.854156 3.243763 3.916224 5.035559 5.814733 5.628337 5.648044 4.068702 7.082022 7.006531 7.105241 6.630506 3.094512 6.934550 5.543686 3.696197 2.445311 0.000000 5.636540 4.679748 7.733425 6.651866 7.980466 7.690297 9.059986 7.108719 5.186937 4.717877 5.692665 9.334120 7.847989 3.448946 9.898690 9.222326 2.172797 3.915375 1.095616 3.437793 2.179692 6.853807 7.013776 8.686602 7.686128 6.950481 9.914442 9.378458 9.068672 10.086337 7.461964 10.980689 9.864539 2.502465 5.011604 4.785834 0.000000 4.732477 5.751832 7.344951 7.087657 7.466321 6.552798 8.796113 6.584529 5.729340 4.717887 5.217409 8.748804 7.255899 3.457024 9.255246 8.580608 3.922785 2.176363 3.440074 1.095754 2.180886 7.705387 7.652331 7.161493 6.694401 5.503509 9.246713 9.512661 8.901781 9.511318 6.877376 10.308435 9.200528 5.016331 2.500297 3.897285 4.347405 0.000000 5.848181 5.905170 8.470172 7.759864 8.669689 7.995150 9.897777 7.727018 6.244956 5.451515 6.239680 10.028430 8.405463 3.947096 10.548797 9.806403 3.445106 3.443046 2.182475 2.180729 1.095654 8.198911 8.205210 8.821318 8.014074 7.055993 10.566355 10.442024 9.919677 10.812843 7.934520 11.638916 10.406876 4.348256 4.345844 4.871694 2.513295 2.515998 0.000000 0.5979661 0.2113695 0.1750392 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= 240 240 240 240 241 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 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= 11856 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.90D-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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -883.689961308647 -883.740169032848 -0.050207724201 -883.929985278149 -0.189816245301 -882.176769439457 1.753215838692 -883.892459582559 -1.715690143102 -884.060012549387 -0.167552966828 -884.068414972934 -0.008402423547 -884.070581848330 -0.002166875396 -884.070921049093 -0.000339200763 -884.070975472461 -0.000054423368 -884.070977660550 -0.000002188089 -884.071107674020 -0.000130013471 -884.071113401949 -0.000005727929 -884.071112269396 0.000001132554 -884.071113550462 -0.000001281066 -884.071113592079 -0.000000041617 -884.071113592951 -0.000000000872 -884.071113593022 -0.000000000071 -884.071113593031 -0.000000000009 -884.071113593 19 8.806294923018e+02 -5.330525273094e+03 1.929574628136e+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. 9.22483675e-02 -2.18366368e-01 8.95077590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.016286668 0.019548069 0.017314155 -0.031904421 0.002022716 -0.071768682 0.002999175 -0.005062559 0.000053085 0.008684210 -0.011840021 -0.005653091 0.002325534 -0.008374254 -0.003832883 -0.006470178 -0.001354689 0.008946172 0.000799949 0.000823384 0.000568987 -0.008386430 0.000129253 -0.001684451 0.031005725 0.000646978 0.054053421 -0.005320839 -0.011517094 -0.005932481 0.014237658 -0.002495427 0.001367660 0.006025518 -0.006573696 -0.001204088 -0.004382348 0.008289055 0.001966689 0.007587531 0.006490542 -0.002670824 0.011227068 0.001758653 -0.001853342 0.003816101 0.008589113 0.000434302 0.000495525 0.001718445 -0.013462851 0.001325235 0.000993172 0.007336498 -0.006408553 0.000969952 -0.007511897 -0.004367572 -0.001919252 0.010543770 -0.010802523 0.000385523 0.001200463 -0.003057897 0.002135708 0.002100615 -0.000492781 0.001395125 0.001537511 0.004511244 0.001322375 0.003680948 0.000053369 -0.007621973 -0.001094445 -0.001876189 0.002640593 0.000423480 0.003942157 0.000778310 0.004965608 0.002919367 0.000481622 -0.005839067 -0.005262939 -0.003989797 -0.000024894 0.000215882 -0.001435746 0.000725895 -0.000909672 -0.000361820 0.000084432 0.004114352 0.000173434 -0.000566629 0.001909858 0.004292255 -0.000175615 -0.000067003 0.000578646 0.001674786 0.003714170 -0.001807925 0.004243295 0.003987173 -0.001961461 -0.002128481 -0.002641719 0.000978265 -0.003277566 -0.001963263 -0.000978059 0.004442929 -0.005295808 0.000152586 0.001016587 0.071768682 0.010744620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.090824771057 -884.090854624229 -0.000029853172 -884.090854913357 -0.000000289128 -884.091138596238 -0.000283682881 -884.091142609936 -0.000004013698 -884.091139902333 0.000002707603 -884.091143005959 -0.000003103627 -884.091143142958 -0.000000136999 -884.091143143889 -0.000000000930 -884.091143144370 -0.000000000482 -884.091143144407 -0.000000000037 -884.091143144434 -0.000000000026 -884.091143144 12 8.795410198017e+02 -5.274524551087e+03 1.902240684679e+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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802900 -18.735929 -9.994049 -9.977452 -9.932362 -9.931792 -9.928906 -9.926807 -9.919891 -9.916128 -9.915444 -9.914006 -9.913052 -9.911765 -9.911179 -9.910976 -9.910151 -9.910037 -9.899132 -9.891297 -9.885889 -0.986177 -0.930284 -0.796740 -0.786186 -0.751583 -0.731894 -0.703159 -0.680655 -0.676844 -0.665787 -0.639430 -0.622217 -0.599043 -0.564214 -0.552798 -0.543984 -0.540548 -0.508403 -0.497073 -0.481354 -0.462683 -0.433220 -0.426989 -0.419408 -0.418125 -0.407619 -0.404498 -0.391886 -0.390378 -0.381092 -0.376706 -0.365693 -0.365244 -0.347916 -0.346078 -0.337589 -0.333568 -0.329594 -0.327034 -0.323737 -0.318917 -0.308496 -0.307723 -0.306262 -0.293772 -0.288187 -0.285645 -0.243571 -0.239170 -0.232819 -0.229508 -0.199699 -0.187282 -0.098240 -0.050900 -0.044975 -0.042088 -0.032587 0.029854 0.055653 0.078703 0.082624 0.089889 0.091455 0.098599 0.106497 0.111729 0.120266 0.121436 0.127850 0.131679 0.138961 0.140402 0.145151 0.153256 0.153985 0.156505 0.158615 0.163274 0.172390 0.176687 0.183286 0.190847 0.202454 0.207979 0.216198 0.218929 0.224681 0.225960 0.228461 0.246042 0.247118 0.257509 0.264860 0.267444 0.276204 0.278955 0.286065 0.287091 0.294976 0.301649 0.312906 0.315773 0.327635 0.331826 0.337859 0.342802 0.347148 0.349710 0.354490 0.358543 0.365762 0.366481 0.371246 0.374801 0.377384 0.385341 0.392513 0.398315 0.400691 0.408367 0.411679 0.417238 0.424240 0.427211 0.432532 0.439787 0.447519 0.451236 0.462331 0.470400 0.476449 0.484836 0.489113 0.502975 0.505165 0.520697 0.532388 0.536473 0.548160 0.564135 0.570056 0.574164 0.586930 0.596126 0.611561 0.613807 0.622264 0.625177 0.635925 0.649336 0.664142 0.678491 0.697595 0.702161 0.717798 0.740752 0.746750 0.784699 0.795474 0.810423 0.846101 0.867734 0.896368 0.896775 0.911781 0.922445 0.932168 0.937611 0.943927 0.948202 0.975103 0.979800 0.988512 1.001107 1.015562 1.028151 1.039431 1.064403 1.079594 1.090767 1.105688 1.113811 1.138812 1.141610 1.158743 1.163878 1.176089 1.191527 1.198246 1.213875 1.229180 1.241300 1.260675 1.274409 1.306069 1.320444 1.342323 1.409809 1.473326 1.489336 1.506286 1.698098 1.767358 22.288235 22.412436 22.489273 22.548715 22.561674 22.572556 22.578495 22.597488 22.626010 22.640996 22.655341 22.664599 22.673701 22.694864 22.710811 22.722067 22.755900 22.770030 22.786640 41.517725 41.581867 29.115830 29.116879 15.955609 15.955371 15.953626 15.959747 15.954368 15.954486 15.952303 15.955021 15.954406 15.955801 15.956134 15.954881 15.955629 15.954036 15.954740 15.953596 15.954508 15.955845 15.956022 2.538427 2.587633 1.482236 1.511629 1.433762 1.678009 1.591386 1.609693 1.618685 1.639811 1.540958 1.338135 1.638247 1.525321 1.447862 1.553720 1.575499 1.432831 1.584167 1.279787 1.124283 1.269929 1.360402 1.208870 1.309444 1.310042 1.261949 1.288171 1.141195 1.253458 1.219470 1.571595 1.583775 1.259176 1.367249 1.317391 1.455949 1.407835 1.221485 1.584470 1.286805 1.560189 1.402301 1.478046 1.446416 1.509895 1.465502 1.544971 1.236219 1.171824 1.203356 1.619690 2.342523 1.774883 1.538042 1.415145 1.443642 1.649032 1.813728 1.744556 1.111727 1.323830 1.573315 1.595347 1.312610 1.331579 1.177618 1.235009 1.437464 1.133002 1.305202 1.219677 1.285983 1.100144 1.433141 1.289435 1.227582 1.198865 1.445489 1.183664 1.132013 1.210418 1.597110 1.634724 1.155608 1.183649 1.675739 1.357416 1.160999 1.557486 1.368336 1.224161 1.422307 1.557379 1.611340 1.476889 1.532000 1.386059 1.373584 1.471859 1.560519 1.864482 1.514977 1.450909 1.744672 1.662512 1.867097 1.536847 1.879221 1.730440 1.687653 1.679434 1.827955 1.968692 1.784774 1.624961 1.841834 1.935331 1.811354 1.876439 2.221828 1.828791 1.828707 2.103420 2.254264 2.239351 1.847446 1.819295 1.995042 2.130629 2.113567 1.965193 2.088986 1.967833 2.164567 1.951405 2.145888 2.217471 2.304171 2.176756 1.929811 2.097288 2.020562 2.056176 2.206442 2.114319 2.113670 3.356566 3.028541 2.023993 1.953269 2.171374 2.028121 2.223467 2.764688 2.400788 2.591929 2.500395 2.642396 2.402502 2.454702 2.542809 2.652158 2.897663 2.879561 2.898534 2.815782 2.853461 2.862304 2.805721 2.925800 2.855366 2.955095 2.764535 3.006603 2.945176 2.946217 2.960540 2.857042 2.736732 2.868081 2.829111 2.647929 2.720573 2.796307 2.596335 2.717094 2.715608 2.796544 2.926535 2.841752 2.880528 2.903724 2.940729 2.866256 2.944152 2.791887 2.791124 2.866800 3.117249 2.919775 2.947161 5.112509 5.189875 57.412232 57.406696 57.411796 57.406971 57.411523 57.403118 57.405380 57.407431 57.400132 57.398619 57.398348 57.399160 57.396773 57.388536 57.404251 57.391581 57.396121 57.381449 57.383103 105.845658 105.842321 8.795410198017D+02 PT8099.500S 2018-04-14T05:34:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.401397 -0.163886 0.161627 -0.480223 0.340654 -0.762955 -0.807092 0.202933 -0.002909 -0.040710 0.003280 -0.396784 -0.368659 0.276763 -0.265464 -0.253631 -0.383513 -0.444159 -0.235972 -0.237341 -0.245591 0.245807 0.239521 0.232928 0.217833 0.250814 0.237503 0.221292 0.228478 0.258400 0.269974 0.230380 0.237467 0.287963 0.270456 0.375339 0.233626 0.232122 0.235123 0.00000 -9.93179 -9.92891 -9.92681 -9.91989 -9.91613 -9.91544 -9.91401 -9.91305 -9.91176 -9.91118 -9.91098 -9.91015 -9.91004 -9.89913 -9.89130 -9.88589 -0.98618 -0.93028 -0.79674 -0.78619 -0.75158 -0.73189 -0.70316 -0.68066 -0.67684 -0.66579 -0.63943 -0.62222 -0.59904 -0.56421 -0.55280 -0.54398 -0.54055 -0.50840 -0.49707 -0.48135 -0.46268 -0.43322 -0.42699 -0.41941 -0.41812 -0.40762 -0.40450 -0.39189 -0.39038 -0.38109 -0.37671 -0.36569 -0.36524 -0.34792 -0.34608 -0.33759 -0.33357 -0.32959 -0.32703 -0.32374 -0.31892 -0.30850 -0.30772 -0.30626 -0.29377 -0.28819 -0.28565 -0.24357 -0.23917 -0.23282 -0.22951 -0.19970 -0.18728 -0.09824 -0.05090 -0.04498 -0.04209 -0.03259 0.02985 0.05565 0.07870 0.08262 0.08989 0.09146 0.09860 0.10650 0.11173 0.12027 0.12144 0.12785 0.13168 0.13896 0.14040 0.14515 0.15326 0.15399 0.15650 0.15862 0.16327 0.17239 0.17669 0.18329 0.19085 0.20245 0.20798 0.21620 0.21893 0.22468 0.22596 0.22846 0.24604 0.24712 0.25751 0.26486 0.26744 0.27620 0.27895 0.28606 0.28709 0.29498 0.30165 0.31291 0.31577 0.32764 0.33183 0.33786 0.34280 0.34715 0.34971 0.35449 0.35854 0.36576 0.36648 0.37125 0.37480 0.37738 0.38534 0.39251 0.39831 0.40069 0.40837 0.41168 0.41724 0.42424 0.42721 0.43253 0.43979 0.44752 0.45124 0.46233 0.47040 0.47645 0.48484 0.48911 0.50297 0.50516 0.52070 0.53239 0.53647 0.54816 0.56413 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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 1.13231 0.85941 0.94786 0.90587 1.07961 1.12472 1.25007 0.27311 0.36709 0.47857 1.13254 0.85914 0.97577 0.86994 1.20017 1.14414 1.01870 0.31881 0.33553 0.35481 1.17437 0.81390 0.72164 0.55144 0.86222 0.84867 0.85520 0.02926 0.02458 -0.00621 1.17428 0.81401 0.72320 0.68809 0.86387 0.93467 0.87981 0.09385 0.24978 0.15042 1.17444 0.81370 0.75468 0.46941 0.91636 0.89988 0.74571 -0.15016 -0.18582 0.19990 1.17425 0.81423 0.72214 0.72929 0.91694 0.91920 0.86950 0.20483 0.23298 0.16132 1.17426 0.81421 0.72366 0.72472 0.89248 0.89220 0.91805 0.19428 0.22351 0.22488 1.17432 0.81378 0.74719 0.49459 0.87727 0.92860 0.80641 -0.08034 -0.15148 0.23789 1.17461 0.81368 0.78576 0.37696 0.89642 0.83458 0.73370 0.04851 0.10776 0.15192 1.17426 0.81381 0.73284 0.50016 0.88373 0.88900 0.85724 -0.10441 0.02838 0.26720 1.17453 0.81360 0.76866 0.46649 0.92794 0.78911 0.77353 -0.03540 0.07025 0.16963 1.17436 0.81395 0.74997 0.56921 0.92327 0.93703 0.76407 0.10774 0.09594 0.25847 1.17439 0.81397 0.75462 0.56440 0.94113 0.93367 0.73325 0.04431 0.15167 0.23134 1.17436 0.81389 0.74404 0.50222 0.89745 0.77843 0.91877 -0.11870 0.25126 -0.19421 1.17442 0.81406 0.75524 0.54825 0.94199 0.91987 0.74002 0.13861 -0.01105 0.23933 1.17439 0.81411 0.75203 0.54732 0.91976 0.93689 0.75785 -0.00591 0.11476 0.24574 1.17442 0.81397 0.75710 0.54857 0.91221 0.74618 0.94057 0.04209 0.20223 0.20388 1.17439 0.81399 0.74906 0.55684 0.92217 0.76806 0.92140 0.08969 0.25631 0.15678 1.17442 0.81413 0.75544 0.53233 0.92013 0.75536 0.92858 0.06240 0.24103 0.04964 1.17442 0.81413 0.75480 0.52574 0.90837 0.75862 0.93682 -0.00220 0.23827 0.11406 1.17443 0.81416 0.75568 0.54151 0.93416 0.75509 0.91085 0.13798 0.23990 -0.02659 0.50668 0.25548 0.50883 0.24852 0.51121 0.27116 0.51001 0.26210 0.51324 0.24239 0.51299 0.26806 0.51119 0.26036 0.51153 0.25582 0.51907 0.22805 0.51239 0.20506 0.51603 0.25392 0.51578 0.24940 0.51442 0.23163 0.51518 0.21687 0.46820 0.15517 0.51555 0.25604 0.51557 0.25460 0.51559 0.25351 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 -0.418630 -0.209547 0.124922 -0.571985 0.361910 -0.744672 -0.782248 0.151777 0.076102 -0.042211 0.081673 -0.394004 -0.342729 0.232475 -0.260734 -0.256958 -0.341218 -0.408677 -0.233454 -0.223026 -0.237162 0.237840 0.242653 0.217624 0.227890 0.244368 0.218949 0.228450 0.232644 0.252879 0.282550 0.230058 0.234822 0.253950 0.267949 0.376630 0.228414 0.229828 0.230896 0.00000 6.62924877e-01 6.74337450e-01 4.41535220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6850 1.7140 1.1223 2.6526 -104.7941 -126.0728 -122.6448 -10.0592 -3.6437 -4.0224 13.0431 -8.2355 -4.8076 -10.0592 -3.6437 -4.0224 -14.9049 52.8401 -34.9899 42.6833 45.6971 -0.2361 -23.3881 13.1943 -1.7584 6.8967 -5341.3488 -1799.4965 -681.8035 58.0988 -23.9713 133.4734 -159.5729 -75.6588 -150.7241 -1335.4725 -1098.0847 -464.1415 -38.0817 -29.7499 -3.1482 0 -884.0911431 4.852E-9 4.888E-5 9.6972457,-6.1229032,-3.5743425,-7.4787746,-2.7089751,-2.9905411 C01 [X(C19H18O2)] 0.6629249 0.6743375 0.4415352 @ -0.000060169 -0.000046725 -0.000006587 0.000081725 0.000107024 0.000039622 -0.000123482 -0.000092672 0.000043935 0.000070043 0.000023562 0.000215003 0.000082774 0.000096156 0.000007739 0.000004324 0.000012688 -0.000071140 0.000033883 -0.000023806 -0.000006116 0.000041246 0.000000348 -0.000002537 -0.000136660 -0.000202753 -0.000130793 0.000165593 -0.000011391 0.000007176 -0.000062583 0.000052925 0.000029787 -0.000039860 0.000004012 0.000006329 -0.000021684 -0.000017327 -0.000010457 -0.000086385 0.000070966 0.000027707 -0.000030460 0.000008694 0.000001747 0.000014489 0.000001873 0.000010514 0.000056011 -0.000025916 0.000017596 -0.000039506 0.000009094 -0.000031514 -0.000017584 0.000007121 -0.000007210 0.000023079 0.000006399 0.000019586 0.000042104 -0.000010044 -0.000030351 0.000001460 0.000029944 -0.000047682 -0.000035829 -0.000002970 -0.000051552 0.000011876 0.000008788 0.000007174 0.000014648 -0.000006087 -0.000011132 -0.000002801 0.000018957 -0.000005491 0.000008587 -0.000003492 0.000002453 0.000007190 0.000005123 0.000007448 -0.000006302 0.000000199 -0.000007865 0.000000399 -0.000008059 0.000013900 0.000004243 -0.000001703 0.000002822 0.000002621 0.000004651 0.000004552 0.000011725 -0.000006421 -0.000007570 -0.000023739 0.000009281 -0.000007768 0.000023670 0.000004444 -0.000001811 0.000003651 -0.000012243 -0.000019307 0.000006644 0.000001521 -0.000000786 -0.000012343 -0.000003081 -0.000012886 -0.000012594 -0.000009079 0.000005464 260.20209999999986 AuxInfo=1/0/N:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000288786 EM64L-G09RevD.01 14-Apr-2018 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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4382.inp" -scrdir="/scratch/" chk=000288786-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 000288786 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| 0.000274 0.000071 0.038455 0.011895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.950519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.6516531406 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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775949 0.000000 4.468169 3.666860 0.000000 4.484785 2.407801 1.564210 0.000000 3.718829 4.572296 1.543878 2.525028 0.000000 4.550098 3.837085 1.560287 2.591811 2.552979 0.000000 5.978904 4.667339 1.554628 2.491704 2.574716 2.502744 0.000000 2.368787 4.530185 2.615830 3.059885 1.438898 3.277447 3.926973 0.000000 3.793346 1.276221 2.639660 1.525375 3.339763 3.002535 3.874159 3.261801 0.000000 2.395748 2.389213 3.196505 2.618044 3.312960 3.321560 4.688937 2.643626 1.475874 0.000000 1.405190 3.684856 3.143362 3.084589 2.607271 3.416794 4.664683 1.489768 2.551260 1.396429 0.000000 4.761023 5.904687 2.564396 3.675943 1.418210 3.554806 2.861100 2.443888 4.700834 4.706523 3.856929 0.000000 2.614413 5.839421 3.908223 4.393885 2.469968 4.573637 5.026994 1.428604 4.594131 3.803144 2.464252 2.787302 0.000000 2.762658 2.799534 4.613679 3.956771 4.770288 4.443278 6.087316 3.947862 2.532381 1.504470 2.491374 6.152563 4.898685 0.000000 4.892194 6.954258 3.883704 4.846495 2.483677 4.779795 4.259375 2.850200 5.704389 5.441505 4.332625 1.410855 2.426783 6.796195 0.000000 3.993503 6.925554 4.415321 5.139215 2.872443 5.202830 5.176076 2.479684 5.659915 5.072381 3.785887 2.436200 1.405117 6.260224 1.409897 0.000000 3.790132 2.966757 5.600931 4.617651 5.814939 5.618226 6.980585 4.992057 3.145692 2.546658 3.588484 7.180680 5.858409 1.420718 7.800546 7.219494 0.000000 3.009130 3.884409 5.297755 4.968101 5.415216 4.737837 6.787924 4.566504 3.635301 2.542755 3.151553 6.751564 5.408258 1.424538 7.340299 6.756515 2.445232 0.000000 4.722864 4.117566 6.919664 5.977668 7.141980 6.769908 8.305695 6.256529 4.474724 3.842657 4.799002 8.510956 7.031172 2.460279 9.086174 8.421541 1.411185 2.819799 0.000000 4.128620 4.823334 6.680298 6.255608 6.824792 6.062828 8.147613 5.927438 4.834911 3.844901 4.487024 8.156418 6.665835 2.468311 8.698781 8.033037 2.827114 1.413982 2.444158 0.000000 4.867535 4.924680 7.390016 6.687893 7.582003 6.966298 8.828085 6.657993 5.180257 4.355868 5.169161 8.945903 7.386954 2.851446 9.490762 8.787143 2.452743 2.448958 1.415161 1.413105 0.000000 4.590456 3.013876 2.188957 1.109588 2.594808 3.519541 2.888832 3.019541 2.157942 3.024142 3.254441 3.539981 4.139531 4.384934 4.540316 4.787706 4.872337 5.540673 6.274913 6.810241 7.126228 0.000000 5.523590 2.425451 2.194217 1.104516 3.450991 3.003050 2.523688 4.146705 2.101972 3.467069 4.134216 4.445531 5.476242 4.622946 5.706762 6.142216 5.130983 5.620901 6.422294 6.822673 7.173183 1.778976 0.000000 5.092229 4.940911 2.197089 3.541038 2.845081 1.104838 2.702506 3.705071 4.084758 4.266267 4.107852 3.467539 4.803168 5.364455 4.629349 5.202464 6.613123 5.489450 7.728748 6.795834 7.814703 4.357870 3.922115 0.000000 5.352217 3.590986 2.199876 2.788059 3.510734 1.105888 2.753143 4.248346 3.107373 3.748030 4.189099 4.495352 5.601683 4.693047 5.790708 6.262182 5.737315 4.989909 6.818107 6.205242 7.027421 3.849745 2.800382 1.792255 0.000000 3.727486 3.666338 2.230155 2.933073 2.795313 1.101906 3.494024 3.008661 2.805376 2.677008 2.769771 3.971107 4.275093 3.610514 5.000469 5.129507 4.900005 3.723546 5.967901 5.050963 6.037714 3.826659 3.533602 1.784966 1.784432 0.000000 6.397506 5.615289 2.219546 3.486309 2.883008 2.746680 1.104937 4.296924 4.768748 5.400122 5.192959 2.778249 5.241529 6.785044 4.106802 5.184528 7.800467 7.324507 9.098331 8.697006 9.503043 3.886307 3.589587 2.478530 3.104013 3.767178 0.000000 6.352611 5.041127 2.221422 2.742789 2.852393 3.495382 1.105757 4.169433 4.257062 5.120466 5.036257 2.867304 5.114905 6.569545 4.139667 5.118981 7.329269 7.425552 8.703453 8.787839 9.361065 2.714571 2.749367 3.740765 3.774531 4.393433 1.795237 0.000000 6.610119 4.475756 2.180064 2.697763 3.516905 2.713341 1.104640 4.763941 3.961334 5.003337 5.256920 3.956689 5.974840 6.276730 5.359715 6.234675 7.086444 6.966850 8.354739 8.256220 8.882658 3.291117 2.282823 3.018571 2.497172 3.750491 1.776695 1.786861 0.000000 5.763375 6.300500 2.746199 3.957523 2.170745 3.715671 2.419163 3.437265 5.191549 5.440610 4.763474 1.092009 3.879075 6.911738 2.152469 3.414082 7.927397 7.515729 9.274843 8.929470 9.725916 3.887282 4.495911 3.475460 4.505361 4.383092 2.075598 2.350356 3.494975 0.000000 2.190749 6.157878 4.780046 5.074349 3.450216 5.317523 6.011989 2.168556 4.986122 3.948983 2.606279 3.878963 1.091770 4.762224 3.418075 2.165737 5.628871 5.188572 6.671928 6.310203 6.974304 4.811608 6.177153 5.613191 6.312219 4.833180 6.276051 6.116244 6.906965 4.970779 0.000000 5.946340 7.954774 4.739373 5.756231 3.466017 5.629576 4.832152 3.945797 6.723103 6.526913 5.428068 2.175122 3.426934 7.890896 1.095751 2.182727 8.887333 8.419992 10.177934 9.776941 10.583438 5.410623 6.530583 5.345656 6.605835 5.946667 4.517178 4.605658 5.930107 2.470569 4.333848 0.000000 4.584235 7.906926 5.510198 6.192639 3.967346 6.265791 6.233407 3.466132 6.652704 5.967274 4.634696 3.436140 2.170972 7.048143 2.184285 1.094987 7.954778 7.490298 9.091774 8.693190 9.428165 5.777701 7.202186 6.219898 7.336155 6.139931 6.194194 6.120683 7.304101 4.324907 2.495420 2.530591 0.000000 4.208757 2.721349 5.521141 4.320340 5.760560 5.810984 6.789994 5.032018 2.986482 2.750451 3.795815 7.078337 5.901089 2.175208 7.714056 7.194073 1.093796 3.436167 2.176810 3.920743 3.443582 4.387015 4.763496 6.855595 5.909283 5.259706 7.702756 6.989007 6.887107 7.785046 5.743137 8.773091 7.937555 0.000000 2.895179 4.304273 4.960879 4.961865 5.026089 4.188494 6.431584 4.263550 3.847579 2.748644 3.040272 6.289358 5.093761 2.184185 6.873943 6.357182 3.440043 1.096865 3.916153 2.176601 3.440044 5.623384 5.656820 4.776718 4.539886 3.103217 6.820671 7.166482 6.661928 7.025986 4.967756 7.920680 7.103050 4.343517 0.000000 0.998348 4.639226 5.046297 4.856846 4.520901 4.990443 6.592404 3.242776 3.873525 2.402441 1.976546 5.663424 3.595872 2.183484 5.872507 4.982489 3.103239 2.292175 3.854156 3.243763 3.916224 5.035558 5.814732 5.628336 5.648044 4.068702 7.082021 7.006530 7.105241 6.630505 3.094512 6.934550 5.543686 3.696197 2.445311 0.000000 5.636540 4.679747 7.733424 6.651865 7.980465 7.690297 9.059985 7.108718 5.186937 4.717877 5.692665 9.334120 7.847990 3.448944 9.898689 9.222326 2.172796 3.915374 1.095616 3.437793 2.179692 6.853806 7.013776 8.686601 7.686128 6.950480 9.914441 9.378457 9.068672 10.086336 7.461964 10.980688 9.864539 2.502465 5.011604 4.785834 0.000000 4.732477 5.751832 7.344951 7.087656 7.466321 6.552798 8.796113 6.584529 5.729339 4.717886 5.217409 8.748804 7.255900 3.457024 9.255246 8.580608 3.922785 2.176362 3.440073 1.095754 2.180885 7.705387 7.652331 7.161492 6.694401 5.503509 9.246712 9.512660 8.901781 9.511318 6.877376 10.308434 9.200528 5.016331 2.500297 3.897285 4.347405 0.000000 5.848182 5.905171 8.470173 7.759864 8.669690 7.995150 9.897777 7.727019 6.244957 5.451516 6.239681 10.028431 8.405464 3.947096 10.548798 9.806403 3.445107 3.443046 2.182475 2.180730 1.095654 8.198911 8.205210 8.821318 8.014075 7.055994 10.566355 10.442024 9.919678 10.812843 7.934520 11.638917 10.406877 4.348256 4.345844 4.871694 2.513296 2.515998 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:6,7,21,19,20,16,15,17,18,13,12,4,14,8,5,9,10,11,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s2s4;s9;s1s8s10;s5;s8;s10;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s12;s13;s15;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5979661 0.2113695 0.1750391 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= 11856 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.90D-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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -883.715344557945 -883.743593742224 -0.028249184279 -883.413583112485 0.330010629738 -883.893248710868 -0.479665598383 -883.974831934353 -0.081583223485 -884.050014834586 -0.075182900233 -884.086667670615 -0.036652836029 -884.090020734343 -0.003353063728 -884.090973577824 -0.000952843481 -884.091030742156 -0.000057164332 -884.091043981661 -0.000013239505 -884.091014756795 0.000029224866 -884.091019979542 -0.000005222747 -884.091018186817 0.000001792725 -884.091020388825 -0.000002202009 -884.091020507655 -0.000000118829 -884.091020515007 -0.000000007352 -884.091020515303 -0.000000000296 -884.091020515352 -0.000000000049 -884.091020515361 -0.000000000009 -884.091020515 20 8.795416617413e+02 -5.274525315668e+03 1.902240980271e+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= 810000000 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= 7.56D+02 1.77D+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= 1.88D+02 2.37D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.49D-01 5.46D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.22D-04 1.39D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.19D-08 1.70D-05. 8 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 6.71D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.28D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.417 19.930 200.481 -0.208 -6.133 143.902 573.578 88.171 451.297 -14.614 -37.859 277.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5675.200S 2018-04-14T05:58:03.000+02:00 -18.80290 -18.73593 -9.99404 -9.97745 -9.93235 -9.93177 -9.92889 -9.92680 -9.91988 -9.91612 -9.91544 -9.91401 -9.91305 -9.91176 -9.91118 -9.91096 -9.91015 -9.91003 -9.89912 -9.89128 -9.88588 -0.98618 -0.93029 -0.79673 -0.78618 -0.75157 -0.73189 -0.70316 -0.68066 -0.67684 -0.66579 -0.63942 -0.62222 -0.59904 -0.56421 -0.55280 -0.54398 -0.54055 -0.50840 -0.49707 -0.48135 -0.46268 -0.43322 -0.42699 -0.41940 -0.41811 -0.40762 -0.40450 -0.39189 -0.39037 -0.38109 -0.37671 -0.36569 -0.36524 -0.34791 -0.34608 -0.33759 -0.33357 -0.32959 -0.32703 -0.32373 -0.31892 -0.30850 -0.30772 -0.30626 -0.29377 -0.28819 -0.28564 -0.24357 -0.23917 -0.23282 -0.22950 -0.19969 -0.18728 -0.09824 -0.05090 -0.04497 -0.04209 -0.03258 0.02986 0.05565 0.07870 0.08263 0.08990 0.09146 0.09862 0.10652 0.11173 0.12027 0.12144 0.12785 0.13168 0.13896 0.14041 0.14516 0.15326 0.15398 0.15652 0.15863 0.16327 0.17239 0.17670 0.18329 0.19085 0.20246 0.20799 0.21620 0.21893 0.22471 0.22597 0.22847 0.24605 0.24715 0.25752 0.26487 0.26746 0.27625 0.27897 0.28607 0.28711 0.29498 0.30166 0.31293 0.31578 0.32763 0.33186 0.33786 0.34283 0.34718 0.34971 0.35451 0.35854 0.36576 0.36650 0.37124 0.37482 0.37741 0.38535 0.39253 0.39830 0.40070 0.40836 0.41169 0.41726 0.42425 0.42723 0.43254 0.43982 0.44753 0.45123 0.46236 0.47043 0.47645 0.48486 0.48915 0.50299 0.50524 0.52072 0.53242 0.53647 0.54817 0.56413 0.57007 0.57421 0.58691 0.59614 0.61159 0.61382 0.62227 0.62519 0.63595 0.64937 0.66415 0.67852 0.69760 0.70217 0.71782 0.74077 0.74676 0.78472 0.79550 0.81048 0.84610 0.86773 0.89639 0.89678 0.91179 0.92244 0.93218 0.93763 0.94393 0.94821 0.97510 0.97981 0.98849 1.00111 1.01559 1.02816 1.03941 1.06438 1.07959 1.09078 1.10572 1.11381 1.13884 1.14162 1.15875 1.16390 1.17611 1.19154 1.19831 1.21387 1.22919 1.24131 1.26067 1.27441 1.30606 1.32045 1.34231 1.40982 1.47332 1.48934 1.50629 1.69809 1.76736 22.28824 22.41244 22.48928 22.54871 22.56168 22.57256 22.57850 22.59750 22.62602 22.64100 22.65535 22.66460 22.67370 22.69487 22.71082 22.72209 22.75591 22.77003 22.78665 41.51772 41.58187 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 -0.418633 -0.209514 0.125742 -0.572451 0.361898 -0.744871 -0.782165 0.152116 0.075861 -0.042047 0.081627 -0.394232 -0.342751 0.232627 -0.260770 -0.256927 -0.341305 -0.408744 -0.233472 -0.222956 -0.237182 0.237861 0.242673 0.217588 0.227888 0.244374 0.218881 0.228417 0.232584 0.252884 0.282520 0.230050 0.234803 0.253940 0.267963 0.376618 0.228408 0.229803 0.230894 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 -0.042015 -0.209514 0.125742 -0.091917 0.361898 -0.055021 -0.102282 0.152116 0.075861 -0.042047 0.081627 -0.141348 -0.060231 0.232627 -0.030720 -0.022124 -0.087366 -0.140782 -0.005064 0.006847 -0.006287 0.00000 -6.31811949e-01 -7.93946069e-01 2.44522163e-01 3.15417013e+02 1.99302246e+01 2.00481086e+02 -2.08456604e-01 -6.13250319e+00 1.43902257e+02 -11.2020 -6.4757 -0.0004 0.0003 0.0005 2.3572 32.2233 36.7418 62.6571 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 32.0503 36.6488 62.6559 74.6394 103.6621 120.3570 154.8433 173.5015 209.3600 216.7311 242.5103 260.0848 298.4862 310.8257 326.3193 341.6938 362.1741 369.4126 387.6960 401.3684 427.1122 458.6144 468.5139 494.6856 507.5548 545.9077 568.1889 588.7833 600.4398 615.2510 620.0003 641.4585 670.1572 702.4779 708.4909 740.9879 756.3966 770.9951 783.7707 827.6343 849.0182 857.3991 888.9504 914.2427 925.8931 936.5176 952.4366 968.8129 980.9077 987.7935 992.0507 996.7761 998.2875 1009.0380 1029.0921 1048.1239 1055.2248 1080.4441 1095.2247 1113.8268 1152.8590 1160.7778 1173.6105 1181.6009 1190.0872 1195.1239 1204.1325 1216.5910 1273.5187 1287.5093 1307.0074 1316.4923 1319.6579 1353.8491 1370.7073 1373.4651 1379.6744 1397.8579 1424.0278 1430.8642 1439.8072 1464.8950 1468.3559 1479.3256 1481.0381 1491.5279 1496.1622 1534.1922 1557.8051 1578.1892 1582.6110 1605.0157 1607.8002 2975.1277 2977.4738 2984.6157 3058.1141 3072.2483 3075.9491 3079.4581 3097.2076 3121.2722 3131.5496 3131.9323 3144.3244 3153.7036 3159.5566 3172.9282 3178.9455 3188.1072 3417.9149 4.7341 5.1485 4.8290 5.1023 3.5871 3.6457 4.7600 3.7247 2.6437 1.4144 3.3322 3.3236 3.0912 3.5684 2.3856 1.9118 2.2300 2.8961 4.1558 2.8671 5.3627 3.6082 5.5409 3.1798 4.0583 3.4817 3.6228 1.5883 2.4728 5.4889 4.2655 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