Gaussian 09 GINC-KIMIK2033 CBGUSER 000237462 EM64L-G09RevD.01 10-Jan-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 224.1699999999999 0 1 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13803.inp" -scrdir="/scratch/" chk=000237462.chk nprocshared=4 mem=7GB #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 000237462 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 8 5 8 4 5 6 7 19 20 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 12 34 13 35 14 15 16 36 17 37 18 38 18 39 40 1.4431 1.4369 1.4421 1.4371 1.5499 1.5508 1.5448 1.5449 1.1045 1.1022 1.1023 1.1057 1.5249 1.1149 1.1067 1.5257 1.1081 1.1094 1.5002 1.1092 1.0953 1.0967 1.0968 1.0952 1.0974 1.0965 1.3365 1.093 1.4724 1.0959 1.4044 1.4061 1.3975 1.0886 1.3962 1.0889 1.398 1.0887 1.3993 1.0888 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 A71 A72 A73 A74 4 5 4 4 4 5 5 6 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 9 9 23 3 3 3 10 10 25 1 1 1 2 2 11 6 6 6 28 28 29 7 7 7 31 31 32 8 8 12 11 11 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 5 6 7 6 7 7 3 19 20 19 20 20 3 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 2 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 113.9309 114.0258 106.8892 108.6823 109.713 109.8153 108.5332 113.0265 110.8111 101.8424 109.0022 112.658 112.272 109.7288 110.8947 108.8005 101.8577 112.5122 112.3343 109.8909 114.6089 107.3284 109.5244 109.6229 109.5803 105.7886 113.9707 109.7273 108.8313 109.235 109.1559 105.5805 109.4107 107.1775 109.6938 105.5559 109.6741 115.1453 112.0192 110.6383 111.6668 107.4244 107.8731 106.9822 112.1554 111.5749 110.9161 107.4549 107.2488 107.2399 122.3731 114.0064 123.607 123.6715 121.039 115.2776 121.1486 119.3099 119.5388 120.0755 119.946 119.9778 120.0749 119.9009 120.0216 120.2303 119.7956 119.974 120.2236 119.8542 119.9222 119.8554 120.1035 120.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 2 2 27 27 8 8 34 34 11 11 35 35 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 8 8 8 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 19 20 2 11 27 3 21 22 1 11 27 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 34 13 35 13 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 -57.8388 -177.8902 66.1973 57.8573 171.845 -62.4911 57.5229 -66.7334 177.2443 -57.7116 -172.7439 62.6489 52.908 166.272 -69.2381 -65.5581 47.806 172.2958 170.4017 -76.2343 48.2556 -52.7714 69.3449 -166.0138 64.9536 -172.9302 -48.2888 -171.0383 -48.922 75.7194 -178.1217 59.8832 -54.5136 65.2743 -56.7208 -171.1175 -56.075 -178.0701 67.5332 61.1456 -61.7051 -176.7778 177.6078 54.7571 -60.3156 -60.3214 176.8279 61.7552 62.4508 -177.716 -58.6732 -176.8118 -56.9786 62.0642 -61.1275 58.7057 177.7485 -64.0776 56.5381 176.0305 59.0415 179.6571 -60.8504 174.0247 -65.3597 54.1328 47.3177 -131.3868 163.8775 -14.827 -75.0096 106.2858 179.4586 -1.8576 -1.9623 176.7215 -42.2557 138.3479 138.9914 -40.4049 -179.5011 0.2026 -0.1061 179.5976 179.8083 -0.7906 0.4021 179.8032 -0.1692 179.9043 -179.8728 0.2007 -0.4242 179.5974 -179.8246 0.1969 0.1495 -179.8509 -179.9241 0.0755 0.1478 -179.8518 -179.8737 0.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10006 LenP2D= 31936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00228 0.00300 0.00350 0.00449 0.00670 0.00719 0.01165 0.01718 0.01765 0.01930 0.02043 0.02065 0.02082 0.02093 0.02107 0.02113 0.02119 0.02120 0.02273 0.02945 0.03283 0.03404 0.03748 0.04294 0.04571 0.04739 0.04837 0.05207 0.05396 0.05412 0.05523 0.05605 0.05637 0.05779 0.06302 0.06769 0.07825 0.08849 0.08862 0.09321 0.09905 0.11595 0.11827 0.12123 0.12537 0.12593 0.13043 0.15399 0.15754 0.15781 0.15946 0.15995 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16036 0.16087 0.16141 0.16276 0.19580 0.21337 0.21757 0.21930 0.22020 0.22110 0.22386 0.23416 0.23672 0.24955 0.26461 0.27612 0.28290 0.28937 0.29431 0.29892 0.30390 0.32160 0.32303 0.32652 0.32745 0.32839 0.32974 0.33166 0.33195 0.33351 0.33437 0.34009 0.34052 0.34080 0.34124 0.34199 0.34218 0.34272 0.34540 0.34897 0.34954 0.34961 0.35007 0.35065 0.35594 0.36786 0.37922 0.39904 0.41491 0.41794 0.45291 0.45518 0.46159 0.46985 0.58223 RFO step: Lambda=-3.06398999D-08. 1 2 0.00072962 0.00000033 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.79385 2.75623 2.79257 2.77985 2.94135 2.94071 2.94420 2.94413 2.08230 2.10642 2.10725 2.08201 2.91773 2.08862 2.09506 2.92125 2.09899 2.09490 2.83750 2.12140 2.08980 2.08863 2.08847 2.08860 2.08744 2.08876 2.57093 2.07203 2.79034 2.07496 2.69302 2.69038 2.66225 2.07062 2.66696 2.07336 2.67743 2.07121 2.67117 2.07082 2.07056 1.92563 1.91268 1.85214 1.90412 1.91174 1.93763 1.87861 1.97543 1.95040 1.82509 1.90670 1.95437 1.91914 1.90551 1.95506 1.90584 1.83592 1.91195 1.95548 1.89733 2.02025 1.87988 1.89075 1.90833 1.90342 1.85409 2.01884 1.89358 1.89671 1.89873 1.90079 1.84768 1.94566 1.92720 1.88201 1.88275 1.86856 1.95761 1.95868 1.92113 1.95190 1.87526 1.88508 1.86785 1.95372 1.94979 1.92500 1.88176 1.87365 1.87648 2.15857 1.98565 2.13891 2.21402 2.04183 2.02733 2.15391 2.06933 2.05995 2.10885 2.09230 2.08203 2.11578 2.07633 2.09108 2.10211 2.08999 2.09109 2.09511 2.09248 2.09560 2.08458 2.09845 2.10016 -1.02424 3.14130 1.10345 1.05831 -3.13228 -0.98795 1.03028 -1.09080 -3.12442 -1.05775 3.10680 0.99664 0.95367 2.99468 -1.16684 -1.13514 0.90586 3.02753 2.97693 -1.26525 0.85642 -0.96373 1.15383 -3.02227 1.10305 -3.06257 -0.95549 -3.00928 -0.89172 1.21537 -3.12339 1.01856 -0.98009 1.12469 -1.01654 -3.01519 -0.99018 -3.13142 1.15312 1.15091 -0.98746 -2.98874 -3.12590 1.01892 -0.98236 -0.97804 -3.11640 1.16550 1.05472 -3.14088 -1.06700 -3.10233 -1.01476 1.05913 -1.08188 1.00570 3.07958 -1.04157 1.07078 -3.12649 1.09406 -3.07677 -0.99086 3.10023 -1.07061 1.01531 0.22820 -2.92363 2.35827 -0.79355 -1.87137 1.25999 3.12669 -0.01875 -0.00380 3.13395 0.02798 -3.11330 -3.10979 0.03211 -3.13867 0.00680 0.00262 -3.13510 3.13874 -0.00301 -0.00256 3.13888 -0.00073 -3.14045 3.13701 -0.00271 0.00060 3.14138 -3.14084 -0.00006 -0.00129 -3.14098 3.13842 -0.00126 0.00136 3.14104 -3.13942 0.00026 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00039 0.00040 0.00037 0.00035 0.00036 -0.00010 -0.00010 -0.00013 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00013 -0.00006 -0.00013 -0.00002 -0.00010 -0.00016 -0.00023 -0.00014 -0.00003 -0.00006 0.00005 -0.00100 -0.00091 -0.00111 -0.00102 0.00002 0.00001 -0.00006 -0.00007 -0.00005 -0.00007 0.00003 0.00002 0.00006 -0.00010 0.00007 -0.00009 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00012 0.00014 0.00004 -0.00001 0.00009 0.00002 0.00012 0.00016 0.00003 -0.00004 0.00007 -0.00007 -0.00007 0.00002 0.00005 0.00001 -0.00006 -0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00010 -0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00011 0.00002 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00012 0.00010 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00010 -0.00005 -0.00002 0.00008 0.00005 0.00006 0.00004 -0.00011 0.00004 -0.00007 0.00005 0.00009 -0.00006 0.00004 0.00000 -0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00012 -0.00008 0.00018 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00012 0.00012 0.00008 -0.00005 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00007 0.00018 0.00025 0.00027 -0.00029 -0.00041 -0.00018 -0.00008 -0.00019 -0.00020 0.00023 0.00027 0.00017 -0.00010 -0.00023 -0.00012 -0.00013 -0.00026 -0.00015 -0.00009 -0.00022 -0.00010 0.00002 0.00013 0.00018 0.00004 0.00015 0.00020 0.00004 0.00015 0.00020 0.00021 0.00020 0.00027 0.00015 0.00014 0.00022 0.00015 0.00013 0.00021 -0.00013 -0.00019 -0.00016 -0.00009 -0.00015 -0.00012 -0.00008 -0.00014 -0.00011 0.00062 0.00061 0.00061 0.00061 0.00059 0.00059 0.00053 0.00052 0.00052 -0.00011 -0.00013 -0.00014 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 -0.00012 0.00067 0.00059 0.00062 0.00055 0.00054 0.00047 -0.00009 -0.00011 -0.00001 -0.00003 -0.00176 -0.00166 -0.00174 -0.00164 -0.00002 -0.00008 -0.00013 -0.00018 -0.00001 -0.00005 0.00009 0.00004 0.00008 -0.00006 0.00014 0.00000 0.00000 0.00001 0.00004 0.00006 0.00001 -0.00006 0.00014 0.00008 -0.00005 0.00002 -0.00006 0.00000 2.79402 2.75626 2.79253 2.77991 2.94128 2.94064 2.94422 2.94418 2.08231 2.10636 2.10719 2.08203 2.91773 2.08866 2.09505 2.92124 2.09897 2.09491 2.83759 2.12131 2.08978 2.08861 2.08846 2.08859 2.08744 2.08875 2.57092 2.07204 2.79023 2.07498 2.69300 2.69043 2.66225 2.07063 2.66696 2.07335 2.67744 2.07121 2.67118 2.07082 2.07055 1.92575 1.91278 1.85219 1.90411 1.91170 1.93764 1.87861 1.97542 1.95042 1.82499 1.90665 1.95435 1.91922 1.90556 1.95512 1.90587 1.83581 1.91199 1.95541 1.89738 2.02034 1.87982 1.89078 1.90833 1.90340 1.85404 2.01882 1.89361 1.89672 1.89876 1.90077 1.84764 1.94567 1.92724 1.88200 1.88263 1.86847 1.95779 1.95867 1.92114 1.95194 1.87525 1.88508 1.86782 1.95375 1.94978 1.92504 1.88173 1.87363 1.87645 2.15858 1.98553 2.13903 2.21410 2.04178 2.02729 2.15393 2.06935 2.05990 2.10888 2.09229 2.08200 2.11580 2.07632 2.09107 2.10212 2.09002 2.09104 2.09511 2.09244 2.09563 2.08456 2.09840 2.10023 -1.02406 3.14155 1.10372 1.05803 -3.13270 -0.98813 1.03020 -1.09098 -3.12462 -1.05751 3.10706 0.99682 0.95357 2.99445 -1.16696 -1.13527 0.90561 3.02738 2.97684 -1.26547 0.85631 -0.96371 1.15396 -3.02210 1.10309 -3.06242 -0.95529 -3.00923 -0.89156 1.21556 -3.12318 1.01876 -0.97981 1.12485 -1.01640 -3.01497 -0.99004 -3.13129 1.15333 1.15078 -0.98764 -2.98889 -3.12599 1.01877 -0.98248 -0.97812 -3.11654 1.16539 1.05535 -3.14027 -1.06639 -3.10173 -1.01416 1.05972 -1.08135 1.00622 3.08010 -1.04168 1.07065 -3.12663 1.09401 -3.07684 -0.99094 3.10013 -1.07072 1.01519 0.22886 -2.92303 2.35889 -0.79300 -1.87083 1.26046 3.12660 -0.01886 -0.00381 3.13391 0.02622 -3.11496 -3.11153 0.03047 -3.13869 0.00672 0.00249 -3.13528 3.13873 -0.00306 -0.00247 3.13892 -0.00065 -3.14050 3.13714 -0.00271 0.00059 3.14139 -3.14080 0.00000 -0.00128 -3.14103 3.13857 -0.00118 0.00131 3.14106 -3.13948 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.003272 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.939443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 8 5 8 4 5 6 7 19 20 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 12 34 13 35 14 15 16 36 17 37 18 38 18 39 40 1.4784 1.4585 1.4778 1.471 1.5565 1.5562 1.558 1.558 1.1019 1.1147 1.1151 1.1018 1.544 1.1053 1.1087 1.5459 1.1107 1.1086 1.5015 1.1226 1.1059 1.1053 1.1052 1.1052 1.1046 1.1053 1.3605 1.0965 1.4766 1.098 1.4251 1.4237 1.4088 1.0957 1.4113 1.0972 1.4168 1.096 1.4135 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 6 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 9 9 23 3 3 3 10 10 25 1 1 1 2 2 11 6 6 6 28 28 29 7 7 7 31 31 32 8 8 12 11 11 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 5 6 7 6 7 7 3 19 20 19 20 20 3 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 2 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 110.3304 109.5883 106.12 109.0982 109.5349 111.0181 107.6364 113.1836 111.7496 104.5701 109.2461 111.9769 109.9587 109.1777 112.0167 109.1965 105.1907 109.5466 112.0405 108.7088 115.752 107.7092 108.3319 109.3393 109.0579 106.2316 115.6707 108.4942 108.6737 108.7892 108.9072 105.8643 111.478 110.4207 107.8313 107.8739 107.0606 112.1628 112.2241 110.0729 111.8357 107.4445 108.0074 107.0197 111.9398 111.7147 110.2942 107.8166 107.3525 107.5141 123.6771 113.7696 122.5506 126.8541 116.9883 116.1572 123.4099 118.5639 118.0262 120.8284 119.8799 119.2913 121.225 118.9649 119.8102 120.442 119.7473 119.8106 120.0408 119.89 120.0691 119.4374 120.2325 120.33 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 2 2 27 27 8 8 34 34 11 11 35 35 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 8 8 8 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 19 20 2 11 27 3 21 22 1 11 27 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 34 13 35 13 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 -58.6845 179.9832 63.2231 60.637 -179.4665 -56.6051 59.0307 -62.4981 -179.0159 -60.6044 178.0063 57.1035 54.6415 171.5822 -66.8551 -65.0387 51.9021 173.4647 170.5656 -72.4936 49.069 -55.2178 66.1096 -173.1635 63.2002 -175.4724 -54.7455 -172.4189 -51.0916 69.6353 -178.9571 58.3591 -56.1548 64.4402 -58.2436 -172.7575 -56.7333 -179.4171 66.069 65.9423 -56.5771 -171.2419 -179.1007 58.3799 -56.2849 -56.0374 -178.5568 66.7784 60.4312 -179.9594 -61.1345 -177.7507 -58.1413 60.6836 -61.9872 57.6222 176.4471 -59.6778 61.3512 -179.1349 62.685 -176.286 -56.772 177.6298 -61.3412 58.1728 13.0747 -167.5114 135.119 -45.467 -107.2216 72.1923 179.1461 -1.0743 -0.2176 179.5619 1.6031 -178.379 -178.178 1.8399 -179.8323 0.3899 0.1499 -179.6279 179.8366 -0.1722 -0.1464 179.8447 -0.042 -179.9344 179.7372 -0.1553 0.0342 179.9877 -179.9569 -0.0034 -0.0739 -179.9648 179.8185 -0.0724 0.0776 179.9684 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345712 0.000000 2.464594 2.465693 0.000000 1.443116 2.814961 1.549927 0.000000 2.814819 1.442091 1.550753 2.490719 0.000000 2.977986 2.995181 1.544824 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85935 0.94385 0.89745 1.03474 1.27101 1.13239 0.26012 0.40006 0.30334 1.13232 0.85938 0.94209 0.89854 0.98838 1.11251 1.34098 0.19049 0.30346 0.47223 1.17434 0.81401 0.72723 0.46788 0.86426 0.86193 0.86333 -0.02126 -0.07190 -0.07829 1.17439 0.81403 0.74285 0.64140 0.72165 0.90658 0.97103 0.06364 0.12691 0.27764 1.17439 0.81402 0.74201 0.63909 0.71301 0.96272 0.92317 0.06966 0.25112 0.14561 1.17426 0.81420 0.72082 0.63785 0.92323 0.87194 0.87493 0.17740 0.07887 0.12539 1.17427 0.81420 0.71949 0.65821 0.87149 0.90768 0.88885 0.11176 0.17144 0.14671 1.17451 0.81399 0.76548 0.52289 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0.51710 0.26324 0.51379 0.26138 0.51648 0.26174 0.51700 0.25405 0.51485 0.25390 0.51426 0.26375 0.51142 0.21576 0.51323 0.24164 0.51934 0.22963 0.51922 0.23514 0.51969 0.25175 0.51975 0.25155 0.51974 0.24862 -1.9121 -0.9521 -0.5706 2.2110 -94.0713 -109.2959 -105.2254 4.3577 3.0989 -1.4144 8.7929 -6.4317 -2.3612 4.3577 3.0989 -1.4144 83.9573 -9.6578 19.8686 17.4219 16.0973 13.2323 31.4484 -6.4676 4.2492 -16.1524 -8465.6143 -751.5029 -717.0351 71.0361 73.3529 -104.2278 20.3146 -27.1112 19.1153 -1640.0443 -1547.9205 -238.9306 -56.6122 -24.0497 -34.7960 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 0 224.1699999999999 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421244 0.000000 2.512746 2.515861 0.000000 1.478444 2.870339 1.556495 0.000000 2.859714 1.477763 1.556156 2.487834 0.000000 3.029910 3.052627 1.558005 2.537112 2.566741 0.000000 3.861558 3.844673 1.557967 2.543947 2.513558 2.601117 0.000000 1.458535 1.471031 2.910120 2.410706 2.409421 3.613930 4.258913 0.000000 4.468069 3.804374 2.627091 3.960372 3.173022 1.543994 3.142924 4.766735 0.000000 4.568879 5.129513 2.627464 3.158908 3.944330 3.135934 1.545858 5.339403 3.690620 0.000000 2.431091 2.403002 4.295596 3.746210 3.721456 4.681430 5.721538 1.501538 5.759207 6.753348 0.000000 2.789204 3.580268 5.072696 4.258242 4.823829 5.253098 6.529705 2.524093 6.454622 7.341511 1.360479 0.000000 4.253245 4.833633 6.506302 5.727249 6.178868 6.562255 7.986315 3.922787 7.673254 8.792072 2.537904 1.476585 0.000000 5.252088 5.237044 7.279329 6.694018 6.678290 7.354464 8.760653 4.580356 8.290831 9.724856 3.079080 2.555089 1.425084 0.000000 5.000769 6.019246 7.378421 6.443601 7.281176 7.323430 8.837103 5.008938 8.512191 9.454747 3.782900 2.493484 1.423686 2.442208 0.000000 6.594699 6.622489 8.660939 8.053493 8.073839 8.659759 10.154189 5.985137 9.561769 11.086961 4.484868 3.837594 2.464410 1.408801 2.816400 0.000000 6.400364 7.261085 8.748117 7.850284 8.583192 8.636977 10.223783 6.323493 9.757802 10.854086 4.999167 3.802065 2.470187 2.825378 1.411297 2.444181 0.000000 7.093107 7.525921 9.324959 8.568924 8.937765 9.241970 10.825727 6.741535 10.239447 11.608419 5.288182 4.332603 2.856974 2.452505 2.446866 1.416833 1.413520 0.000000 2.054177 3.847208 2.218237 1.101906 3.473598 2.738395 2.914888 3.323170 4.212442 2.960141 4.483698 4.719320 6.132001 7.242438 6.633672 8.544030 8.037905 8.901797 0.000000 2.124787 3.295448 2.202184 1.114670 2.777363 3.509524 2.698023 2.686250 4.806016 3.381773 4.063865 4.659501 6.118881 7.037274 6.867494 8.402509 8.264517 8.952972 1.806558 0.000000 3.269932 2.123891 2.196872 2.764720 1.115108 3.529417 2.667381 2.673233 4.153673 4.152975 4.029967 5.192519 6.551598 7.013122 7.681236 8.414582 8.982994 9.312687 3.810434 2.586892 0.000000 3.847767 2.061767 2.218615 3.475584 1.101752 2.799335 2.855453 3.332245 2.822699 4.296915 4.462867 5.609577 6.876351 7.235963 8.028851 8.597347 9.278500 9.536648 4.364832 3.817289 1.801519 0.000000 2.627998 2.662865 2.167158 2.724664 2.760931 1.105252 3.530302 3.137807 2.176179 4.146522 3.923101 4.391306 5.612017 6.385086 6.370497 7.653094 7.644602 8.219059 2.993170 3.773797 3.797081 3.071110 0.000000 3.349215 4.001348 2.177851 2.717270 3.510856 1.108656 2.878622 4.280152 2.175061 2.833591 5.318345 5.672549 6.969298 7.911292 7.545761 9.178310 8.868478 9.614904 2.453504 3.715572 4.351401 3.842196 1.770795 0.000000 4.057974 4.047793 2.181479 2.732724 2.709937 3.542022 1.110736 4.292008 4.164486 2.174737 5.793060 6.664529 8.130388 8.872090 9.019121 10.277014 10.407815 10.982867 3.244841 2.415566 2.386749 3.192561 4.335544 3.855485 0.000000 4.664444 4.115818 2.182241 3.495890 2.694174 2.889641 1.108575 4.850436 2.854474 2.174676 6.265388 7.184485 8.604069 9.257898 9.539000 10.648271 10.897145 11.406767 3.933219 3.691575 2.910372 2.585551 3.859387 3.337916 1.770839 0.000000 2.095307 2.095977 3.219934 2.607055 2.595733 4.292058 4.268083 1.122596 5.418551 5.409793 2.187831 3.199839 4.529928 5.114043 5.609420 6.498227 6.899081 7.285467 3.593325 2.389068 2.362555 3.581254 4.036238 4.928861 4.008561 4.899946 0.000000 5.130259 4.548164 2.926548 4.333035 3.607271 2.213257 2.852476 5.482777 1.105876 3.189625 6.619992 7.355913 8.636661 9.284458 9.468927 10.583127 10.748724 11.263673 4.508788 5.038839 4.405315 3.200962 3.112900 2.557468 3.897639 2.338856 5.979137 0.000000 5.060688 4.544401 3.566744 4.722624 4.153432 2.185612 4.149791 5.452660 1.105253 4.457674 6.262323 6.804758 7.908542 8.530314 8.645703 9.720350 9.825050 10.322013 4.819090 5.670131 5.186050 3.806189 2.502706 2.496689 5.206180 3.898197 6.231481 1.782520 0.000000 4.685785 3.423274 2.925570 4.340435 2.887623 2.207869 3.526910 4.639980 1.105173 4.414390 5.549388 6.405509 7.566696 8.005565 8.544067 9.271755 9.744125 10.078128 4.826044 5.088651 3.868295 2.224533 2.545535 3.108884 4.391604 3.059867 5.266661 1.788859 1.777092 0.000000 4.266527 5.332683 2.916454 2.863114 4.324191 3.497348 2.210876 5.236279 4.393694 1.105242 6.602664 7.034368 8.474522 9.515505 9.016146 10.851869 10.419932 11.268817 2.382643 3.001439 4.464423 4.900590 4.346822 3.010356 2.556142 3.110101 5.264678 4.079559 5.087713 5.158889 0.000000 4.865063 5.392487 2.925271 3.615555 4.317728 2.844439 2.207587 5.716373 3.177463 1.104624 7.035557 7.547112 8.948607 9.892625 9.557197 11.221106 10.929705 11.701538 3.280498 4.113041 4.767079 4.526554 3.884552 2.326935 3.107959 2.544454 5.983304 2.620163 3.738150 4.081295 1.785739 0.000000 5.577484 6.005501 3.569202 4.128147 4.703688 4.149984 2.190134 6.261644 4.471856 1.105322 7.715052 8.357835 9.820221 10.728632 10.502639 12.103602 11.906966 12.651810 3.964261 4.150748 4.747179 4.948760 5.194851 3.882471 2.493202 2.502977 6.208464 3.764131 5.241851 5.127541 1.781013 1.782361 0.000000 3.401141 2.594685 4.890916 4.582515 3.997525 5.291387 6.268197 2.187249 6.160974 7.446184 1.096472 2.158328 2.847703 2.846514 4.244963 4.216675 5.267624 5.262209 5.422538 4.825230 4.239635 4.554630 4.539796 6.064214 6.296452 6.669154 2.655609 7.034131 6.675366 5.759108 7.407298 7.738875 8.362108 0.000000 2.370379 3.891263 4.822237 3.792195 4.912323 4.959199 6.226560 2.705092 6.304932 6.833724 2.100570 1.098024 2.194411 3.502420 2.654835 4.658677 4.064763 4.890904 4.027879 4.252259 5.304570 5.787920 4.166719 5.176113 6.400943 6.994425 3.369810 7.149611 6.627471 6.443530 6.402942 7.016874 7.865820 3.101030 0.000000 5.181747 4.694041 6.953480 6.541075 6.146915 7.113845 8.397215 4.246822 7.933161 9.493877 2.801652 2.798308 2.187991 1.095725 3.440795 2.166980 3.921014 3.439496 7.228781 6.837800 6.437299 6.612672 6.193327 7.800911 8.472279 8.799218 4.720413 8.906246 8.246285 7.520858 9.387950 9.698102 10.457679 2.200621 3.875587 0.000000 4.700812 6.127635 7.121327 6.059483 7.249872 7.042316 8.522663 5.019879 8.327415 8.978614 4.042384 2.682277 2.177975 3.436244 1.097175 3.913574 2.176027 3.439800 6.082686 6.505618 7.661081 8.066259 6.152961 7.112260 8.727954 9.303354 5.618403 9.232271 8.446032 8.498776 8.448051 9.063858 10.024526 4.733322 2.373021 4.349053 0.000000 7.412649 7.147061 9.341646 8.843098 8.612377 9.356724 10.820613 6.653049 10.151093 11.841090 5.161679 4.723876 3.454016 2.172166 3.912432 1.096036 3.437699 2.180072 9.409769 9.164388 8.924737 9.046302 8.355744 9.955505 10.922935 11.239995 7.119113 11.177104 10.314966 9.759332 11.670726 11.983595 12.838251 4.685782 5.628779 2.488715 5.009605 0.000000 7.098693 8.172000 9.480379 8.507140 9.443438 9.314882 10.931695 7.183881 10.473502 11.446033 5.939101 4.668837 3.458824 3.921198 2.175777 3.439783 1.095832 2.179702 8.575294 8.933540 9.856385 10.168776 8.337843 9.438499 11.136069 11.651748 7.756552 11.450393 10.486085 10.542119 10.943328 11.489897 12.501943 6.296187 4.736068 5.016842 2.502827 4.346602 0.000000 8.185589 8.586046 10.411377 9.661354 10.009885 10.294967 11.916816 7.829581 11.260537 12.693585 6.367436 5.428228 3.952662 3.444682 3.441591 2.184322 2.182380 1.095691 9.977640 10.043497 10.384765 10.583368 9.258053 10.658798 12.077258 12.487865 8.359959 12.298148 11.302397 11.085180 12.348552 12.769743 13.740759 6.286389 5.965381 4.341460 4.346883 2.513407 2.515884 0.000000 1.1723260 0.1437291 0.1407374 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9928 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.921288414391 -772.033746320834 -0.112457906443 -772.257726904560 -0.223980583726 -772.262116923655 -0.004390019095 -772.266527804387 -0.004410880732 -772.266912918057 -0.000385113669 -772.266946872910 -0.000033954853 -772.266952100321 -0.000005227411 -772.267234129942 -0.000282029620 -772.267234665281 -0.000000535339 -772.267234505578 0.000000159704 -772.267234807182 -0.000000301605 -772.267234810182 -0.000000003000 -772.267234810646 -0.000000000464 -772.267234810786 -0.000000000140 -772.267234810780 0.000000000006 -772.267234811 16 7.690775624282e+02 -4.377607095327e+03 1.546539468860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.52282373e-01 -3.74597971e-01 -2.24507162e-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 40 8 8 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 1 1 1 1 0.018568666 -0.010154912 0.013799105 0.014885184 0.019131765 -0.007292179 -0.004404890 -0.004872650 -0.005118166 -0.004163170 -0.001541079 0.005982884 -0.004161690 0.006689230 0.002719527 0.011204351 0.000334886 0.004145695 -0.001394501 0.004677483 -0.004715261 0.001587836 0.007908307 0.006506192 -0.000919995 0.003822422 0.001963827 -0.004670038 -0.001474457 0.003619550 -0.012924666 0.004147256 -0.016070727 0.015535690 -0.009437419 0.007482282 -0.010984776 -0.004299984 -0.000554859 -0.000506979 0.005259088 -0.005044029 0.000334125 -0.005084496 0.003193414 0.003754557 0.006523672 -0.007231139 0.004196269 -0.003093856 0.009420178 0.010075678 0.002822897 0.002652700 -0.006548231 -0.000707776 -0.002596861 -0.005627026 -0.004345341 -0.005970257 -0.005727384 -0.005329565 -0.004182781 -0.006496310 -0.005388786 -0.002042642 -0.005518092 -0.001219494 0.000199186 -0.000449939 -0.000931281 0.000268614 0.001170989 -0.000717460 -0.001057781 0.000300359 -0.000715332 -0.000641897 -0.001100613 -0.004386473 -0.005301746 -0.006646236 -0.000645790 0.000174962 0.000905487 0.003028270 0.004451271 0.000709935 0.003862221 -0.003494621 0.002918596 -0.005660843 0.000766269 -0.000406691 0.002402218 0.004094915 -0.005475033 -0.001373033 -0.001296331 0.002491801 0.001259048 -0.000339718 -0.005090395 -0.000314984 0.001111555 -0.002526407 0.000018299 -0.004215678 -0.003140876 -0.002801652 0.002695297 0.002773998 0.002534801 -0.003326267 0.002241225 -0.001225075 0.004285771 0.005229189 0.001299872 0.000959748 0.019131765 0.005748397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.281963773105 -772.281991803297 -0.000028030192 -772.281991494789 0.000000308507 -772.281991952641 -0.000000457852 -772.281991961118 -0.000000008477 -772.281991961794 -0.000000000676 -772.281991961792 0.000000000002 -772.281991961820 -0.000000000028 -772.281991962 8 7.682483355527e+02 -4.344946304089e+03 1.530675690427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.768105 -18.764828 -9.995362 -9.944373 -9.941845 -9.915478 -9.914107 -9.904695 -9.904321 -9.903934 -9.902518 -9.902304 -9.902034 -9.901889 -9.900267 -9.889680 -9.885292 -9.879957 -0.969869 -0.906170 -0.776100 -0.757903 -0.719264 -0.681342 -0.672895 -0.671645 -0.649204 -0.615089 -0.604624 -0.560902 -0.557301 -0.544480 -0.533400 -0.498119 -0.479709 -0.464043 -0.444779 -0.437531 -0.429384 -0.416706 -0.407200 -0.402412 -0.394381 -0.387604 -0.377123 -0.369591 -0.362468 -0.357825 -0.349590 -0.346823 -0.336260 -0.328999 -0.324501 -0.322196 -0.307208 -0.304331 -0.300418 -0.292823 -0.290997 -0.276010 -0.267424 -0.264671 -0.261479 -0.223939 -0.218602 -0.208837 -0.195737 -0.065446 -0.034328 0.013888 0.049407 0.065313 0.076761 0.092201 0.094224 0.102135 0.106760 0.110826 0.114130 0.121522 0.124837 0.134515 0.136447 0.138381 0.141427 0.141997 0.144813 0.152403 0.158404 0.161946 0.166929 0.168550 0.170956 0.174869 0.179595 0.192688 0.199467 0.204650 0.206817 0.216869 0.219988 0.224036 0.231794 0.236576 0.243324 0.249628 0.262085 0.268937 0.273398 0.275422 0.282986 0.286110 0.293057 0.303192 0.312558 0.317435 0.319789 0.326944 0.327753 0.337683 0.347679 0.349602 0.358802 0.363565 0.371187 0.373430 0.381141 0.382640 0.387980 0.392520 0.401689 0.410508 0.412171 0.414846 0.418545 0.425180 0.436423 0.444556 0.460391 0.462786 0.470409 0.475674 0.487927 0.500499 0.511031 0.527708 0.544850 0.549397 0.562660 0.574669 0.587511 0.593204 0.603657 0.621126 0.630873 0.644001 0.664631 0.675089 0.703987 0.738173 0.774495 0.791589 0.853704 0.863559 0.883256 0.897423 0.907348 0.917913 0.926561 0.932138 0.950905 0.961966 0.966068 0.981722 0.988904 1.001852 1.019152 1.031507 1.045230 1.055373 1.064945 1.076017 1.102769 1.112662 1.119800 1.134066 1.150360 1.153675 1.160573 1.172537 1.194690 1.198719 1.205707 1.225864 1.229879 1.281659 1.301095 1.321216 1.353792 1.380701 1.393321 1.460012 1.474634 1.489246 1.762888 1.819495 22.307419 22.450296 22.495122 22.531441 22.556925 22.579143 22.601850 22.607508 22.618614 22.656528 22.660672 22.684425 22.687914 22.694942 22.754758 22.783211 41.543573 41.563870 29.116843 29.117040 15.960279 15.957711 15.957607 15.959091 15.955204 15.955618 15.955931 15.956050 15.954582 15.954885 15.953957 15.958007 15.954070 15.957392 15.957740 15.957360 2.314671 2.686497 1.489040 1.397150 1.567276 1.547757 1.436911 1.569744 1.566824 1.595444 1.667657 1.381795 1.430202 1.459666 1.557544 1.394098 1.287137 1.143267 1.215305 1.427139 1.188892 1.053227 1.323927 1.255138 1.270004 1.161439 1.370502 1.208363 1.378328 1.033687 1.428737 1.181340 1.442908 0.943487 1.144178 1.322669 1.233971 1.457659 1.413136 1.370584 1.317623 1.324890 1.799142 1.788821 1.199530 1.131870 2.133985 2.315119 1.256521 1.394111 1.374233 1.545397 1.774260 1.673901 1.288949 1.222292 1.251389 1.266763 1.377300 1.413438 1.398742 1.362670 1.408451 1.198306 1.293351 1.161632 1.208739 1.259552 1.234051 1.357334 1.069076 1.397363 1.730728 1.421154 1.161194 1.172281 1.573211 1.369308 1.087253 1.461094 1.481603 1.233033 1.392077 1.361781 1.390178 1.219882 1.168178 1.561686 1.488346 1.361925 1.352149 1.478348 1.285939 1.565103 1.497020 1.341532 1.562906 1.810888 1.529853 1.508543 1.536026 1.688841 1.508117 1.576351 1.867876 1.612478 1.670127 1.537497 1.768407 1.545364 1.922018 1.790730 1.885613 2.275085 2.003075 2.325258 2.107910 1.829319 2.122367 1.947325 1.989001 1.844289 2.041822 2.238566 1.627058 2.131922 2.066299 1.841860 1.981678 1.985992 2.020767 1.999754 2.201878 2.079650 2.013367 2.667982 2.036245 2.394614 2.238237 2.240499 2.471232 2.583926 2.226883 2.442748 2.918497 2.774434 2.892134 2.948430 3.022806 2.935661 2.815429 2.915089 2.986511 2.924661 2.991784 2.956304 3.017124 2.902839 3.027662 2.905372 3.011039 2.712316 2.665773 2.760016 2.679158 2.715154 2.743557 2.672889 2.739786 2.632474 2.844589 2.675338 2.678560 2.663114 2.910017 2.724056 2.995988 2.777931 2.830648 2.934286 2.823644 2.821707 2.789007 2.939507 2.967664 2.910162 5.239046 5.206337 57.408947 57.409550 57.410599 57.405300 57.405652 57.400657 57.402401 57.398299 57.403007 57.392934 57.386921 57.390380 57.382423 57.393257 57.397399 57.379802 105.842842 105.846098 7.682483355527D+02 PT3115.700S 2018-01-10T01:40:17.000+01:00 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 40 O O 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 H H H H -0.234644 -0.240393 0.398470 -0.440110 -0.434803 -0.398881 -0.464097 -0.015052 -0.745706 -0.736719 -0.281461 -0.278303 0.414222 -0.403809 -0.407342 -0.237501 -0.228760 -0.243699 0.237595 0.198996 0.197091 0.228339 0.251549 0.196188 0.202556 0.213274 0.201044 0.219658 0.224826 0.221786 0.228947 0.231252 0.221985 0.272815 0.245129 0.251028 0.245637 0.228566 0.228692 0.231636 0.00000 -9.91548 -9.91411 -9.90470 -9.90432 -9.90393 -9.90252 -9.90230 -9.90203 -9.90189 -9.90027 -9.88968 -9.88529 -9.87996 -0.96987 -0.90617 -0.77610 -0.75790 -0.71926 -0.68134 -0.67290 -0.67164 -0.64920 -0.61509 -0.60462 -0.56090 -0.55730 -0.54448 -0.53340 -0.49812 -0.47971 -0.46404 -0.44478 -0.43753 -0.42938 -0.41671 -0.40720 -0.40241 -0.39438 -0.38760 -0.37712 -0.36959 -0.36247 -0.35783 -0.34959 -0.34682 -0.33626 -0.32900 -0.32450 -0.32220 -0.30721 -0.30433 -0.30042 -0.29282 -0.29100 -0.27601 -0.26742 -0.26467 -0.26148 -0.22394 -0.21860 -0.20884 -0.19574 -0.06545 -0.03433 0.01389 0.04941 0.06531 0.07676 0.09220 0.09422 0.10214 0.10676 0.11083 0.11413 0.12152 0.12484 0.13451 0.13645 0.13838 0.14143 0.14200 0.14481 0.15240 0.15840 0.16195 0.16693 0.16855 0.17096 0.17487 0.17960 0.19269 0.19947 0.20465 0.20682 0.21687 0.21999 0.22404 0.23179 0.23658 0.24332 0.24963 0.26209 0.26894 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85931 0.94614 0.91638 1.02621 1.26255 1.12008 0.27863 0.40968 0.30294 1.13244 0.85927 0.95001 0.91476 0.96928 1.09429 1.33434 0.20654 0.30145 0.47444 1.17437 0.81402 0.72637 0.47790 0.85560 0.85728 0.85988 -0.02237 -0.05131 -0.05765 1.17443 0.81400 0.74141 0.64940 0.70999 0.90011 0.96645 0.06170 0.12885 0.27390 1.17443 0.81401 0.73992 0.65160 0.71588 0.95094 0.91252 0.07717 0.24901 0.13586 1.17428 0.81421 0.72118 0.64419 0.92360 0.86673 0.87038 0.16579 0.07615 0.12803 1.17430 0.81421 0.71948 0.66159 0.86518 0.90653 0.88259 0.10609 0.16975 0.14542 1.17456 0.81395 0.75917 0.55426 0.88773 0.78347 0.81542 0.03313 0.07226 0.09420 1.17424 0.81435 0.72216 0.70075 0.90128 0.88526 0.91971 0.20453 0.17017 0.24684 1.17424 0.81436 0.72245 0.69910 0.90648 0.90802 0.89171 0.21213 0.21868 0.17700 1.17436 0.81397 0.74931 0.54194 0.88409 0.83715 0.88811 0.03924 0.18583 0.16732 1.17441 0.81395 0.75624 0.54014 0.90097 0.82856 0.87595 0.03004 0.21894 0.17363 1.17439 0.81395 0.75958 0.41016 0.90351 0.83013 0.86093 -0.11726 -0.01911 -0.10610 1.17438 0.81403 0.75163 0.55774 0.91620 0.82902 0.86691 0.08708 0.18757 0.19942 1.17440 0.81404 0.75342 0.55377 0.91742 0.82969 0.85927 0.10192 0.22185 0.17433 1.17442 0.81411 0.75471 0.52813 0.91251 0.83085 0.86033 0.02828 0.20140 0.13420 1.17441 0.81414 0.75467 0.52841 0.91356 0.82577 0.86595 0.03189 0.15985 0.16842 1.17442 0.81416 0.75607 0.52839 0.92910 0.82062 0.85027 0.15280 0.13576 0.08106 0.51711 0.24775 0.51319 0.29633 0.51288 0.30173 0.51710 0.24619 0.51014 0.23886 0.51501 0.29166 0.51355 0.28955 0.51408 0.27340 0.51173 0.30499 0.51299 0.27169 0.51049 0.26822 0.51254 0.26278 0.51285 0.26448 0.51172 0.25902 0.51059 0.27010 0.51407 0.24808 0.51150 0.22388 0.51791 0.25522 0.51595 0.25319 0.51625 0.25955 0.51628 0.25832 0.51591 0.25600 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 40 O O 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 H H H H -0.254323 -0.236831 0.365915 -0.420250 -0.421332 -0.384530 -0.445134 0.011859 -0.739290 -0.724156 -0.281330 -0.312827 0.489812 -0.383974 -0.400110 -0.238938 -0.237072 -0.242661 0.235136 0.190480 0.185388 0.236703 0.251001 0.193332 0.196902 0.212520 0.183280 0.215318 0.221296 0.224681 0.222668 0.229263 0.219315 0.237845 0.264621 0.226872 0.230859 0.224200 0.225402 0.228088 0.00000 -7.80061498e-01 -4.41834838e-01 -2.39603837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9827 -1.1230 -0.6090 2.3587 -90.8812 -110.3479 -105.6968 4.4461 2.7855 -2.8781 11.4274 -8.0392 -3.3882 4.4461 2.7855 -2.8781 87.7878 -12.2377 13.1865 16.6298 7.4352 10.5642 24.5153 -7.9540 4.5391 -22.4815 -8638.4137 -777.6377 -702.1560 32.3646 78.0678 -91.6086 33.6266 -43.3828 34.7873 -1685.7221 -1632.6792 -231.4188 -82.4631 -24.4710 -40.4044 0 -772.281992 7.632E-9 1.624E-5 8.4960104,-5.9769678,-2.5190426,3.3055894,2.0709835,-2.1397775 C01 [X(C16H22O2)] -0.7800615 -0.4418348 -0.2396038 @ 0.000033677 -0.000012781 -0.000003563 -0.000007089 -0.000014829 -0.000004841 0.000040379 0.000001876 -0.000017248 -0.000072184 -0.000008843 -0.000022237 -0.000002638 -0.000018618 0.000004604 -0.000028060 -0.000003353 0.000002201 -0.000008984 -0.000018244 -0.000000132 -0.000016884 0.000000860 -0.000042318 0.000003419 -0.000005199 0.000015965 0.000007675 -0.000002872 -0.000016580 0.000056882 0.000022449 0.000044791 0.000031810 0.000020678 -0.000021444 -0.000056743 0.000011540 -0.000022123 0.000003095 -0.000017385 0.000011008 0.000021409 -0.000009292 0.000014197 -0.000008448 0.000014000 -0.000003294 -0.000002414 -0.000006198 -0.000005272 0.000012770 -0.000000309 0.000006494 0.000003195 0.000000850 0.000001601 0.000008939 0.000012382 0.000004516 0.000000531 0.000018493 0.000013490 0.000000580 0.000013942 0.000017353 0.000009093 -0.000006626 0.000009130 0.000003574 -0.000006828 0.000002300 -0.000003207 0.000012605 -0.000002149 -0.000002516 0.000002920 0.000002106 -0.000006514 0.000024365 0.000016419 0.000006022 -0.000003627 0.000013477 0.000000565 -0.000007726 0.000008739 -0.000005659 -0.000001538 0.000015619 -0.000002972 -0.000003790 -0.000003653 -0.000000931 -0.000008513 0.000000856 0.000000879 -0.000005862 0.000001470 -0.000017687 0.000006994 -0.000012038 0.000000021 -0.000011896 -0.000008939 -0.000003306 0.000012985 0.000000423 0.000001571 -0.000004302 -0.000007872 0.000005165 0.000005415 0.000004086 -0.000003002 -0.000009175 -0.000006562 -0.000002013 0.000005450 -0.000010582 224.1699999999999 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000237462 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14533.inp" -scrdir="/scratch/" chk=000237462-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 000237462 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000073 0.081266 0.027408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.7402973110 224 520 224 67 67 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 40 40 40 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 0 224.1699999999999 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421243 0.000000 2.512747 2.515861 0.000000 1.478444 2.870338 1.556496 0.000000 2.859714 1.477763 1.556156 2.487834 0.000000 3.029910 3.052626 1.558005 2.537112 2.566741 0.000000 3.861558 3.844674 1.557967 2.543947 2.513559 2.601118 0.000000 1.458535 1.471031 2.910120 2.410706 2.409421 3.613929 4.258913 0.000000 4.468069 3.804374 2.627091 3.960373 3.173022 1.543994 3.142924 4.766734 0.000000 4.568879 5.129513 2.627464 3.158909 3.944330 3.135934 1.545858 5.339403 3.690620 0.000000 2.431090 2.403001 4.295596 3.746209 3.721455 4.681429 5.721538 1.501538 5.759206 6.753347 0.000000 2.789204 3.580268 5.072697 4.258241 4.823828 5.253097 6.529705 2.524093 6.454622 7.341511 1.360479 0.000000 4.253245 4.833633 6.506303 5.727249 6.178868 6.562255 7.986316 3.922787 7.673254 8.792072 2.537904 1.476585 0.000000 5.252087 5.237044 7.279329 6.694017 6.678289 7.354463 8.760653 4.580356 8.290831 9.724855 3.079081 2.555089 1.425084 0.000000 5.000769 6.019246 7.378422 6.443600 7.281175 7.323429 8.837103 5.008938 8.512190 9.454747 3.782900 2.493484 1.423686 2.442208 0.000000 6.594699 6.622489 8.660940 8.053493 8.073838 8.659759 10.154189 5.985137 9.561769 11.086961 4.484869 3.837594 2.464410 1.408802 2.816401 0.000000 6.400364 7.261085 8.748118 7.850284 8.583192 8.636976 10.223783 6.323493 9.757802 10.854086 4.999168 3.802065 2.470187 2.825378 1.411297 2.444181 0.000000 7.093107 7.525921 9.324959 8.568924 8.937765 9.241970 10.825727 6.741535 10.239447 11.608419 5.288182 4.332603 2.856974 2.452506 2.446867 1.416834 1.413520 0.000000 2.054177 3.847208 2.218238 1.101906 3.473597 2.738394 2.914888 3.323169 4.212442 2.960141 4.483698 4.719319 6.132001 7.242438 6.633672 8.544030 8.037905 8.901797 0.000000 2.124787 3.295448 2.202184 1.114670 2.777363 3.509523 2.698023 2.686249 4.806016 3.381774 4.063864 4.659500 6.118880 7.037273 6.867493 8.402509 8.264517 8.952971 1.806558 0.000000 3.269932 2.123891 2.196872 2.764720 1.115108 3.529417 2.667381 2.673233 4.153674 4.152976 4.029967 5.192518 6.551598 7.013121 7.681236 8.414582 8.982994 9.312686 3.810433 2.586892 0.000000 3.847768 2.061768 2.218615 3.475584 1.101752 2.799336 2.855454 3.332245 2.822699 4.296915 4.462867 5.609577 6.876352 7.235963 8.028852 8.597347 9.278501 9.536648 4.364832 3.817289 1.801520 0.000000 2.627998 2.662865 2.167158 2.724664 2.760931 1.105252 3.530303 3.137807 2.176179 4.146522 3.923101 4.391306 5.612018 6.385086 6.370497 7.653095 7.644602 8.219059 2.993169 3.773796 3.797081 3.071110 0.000000 3.349216 4.001347 2.177851 2.717271 3.510856 1.108656 2.878622 4.280152 2.175061 2.833591 5.318345 5.672549 6.969299 7.911291 7.545761 9.178310 8.868478 9.614904 2.453504 3.715572 4.351401 3.842196 1.770795 0.000000 4.057974 4.047793 2.181478 2.732724 2.709937 3.542022 1.110736 4.292008 4.164486 2.174738 5.793059 6.664529 8.130388 8.872089 9.019121 10.277014 10.407814 10.982867 3.244841 2.415566 2.386749 3.192561 4.335543 3.855484 0.000000 4.664444 4.115817 2.182240 3.495890 2.694174 2.889641 1.108575 4.850435 2.854474 2.174676 6.265387 7.184484 8.604068 9.257897 9.539000 10.648271 10.897144 11.406767 3.933219 3.691575 2.910372 2.585550 3.859386 3.337915 1.770839 0.000000 2.095306 2.095977 3.219934 2.607054 2.595733 4.292057 4.268083 1.122596 5.418550 5.409793 2.187831 3.199840 4.529928 5.114043 5.609420 6.498227 6.899081 7.285467 3.593324 2.389067 2.362554 3.581254 4.036238 4.928861 4.008561 4.899946 0.000000 5.130260 4.548164 2.926547 4.333035 3.607272 2.213258 2.852476 5.482777 1.105876 3.189625 6.619992 7.355913 8.636661 9.284458 9.468927 10.583128 10.748724 11.263674 4.508788 5.038839 4.405316 3.200962 3.112900 2.557468 3.897639 2.338856 5.979137 0.000000 5.060688 4.544400 3.566744 4.722624 4.153433 2.185612 4.149792 5.452659 1.105253 4.457674 6.262322 6.804757 7.908542 8.530314 8.645703 9.720350 9.825050 10.322013 4.819090 5.670131 5.186050 3.806189 2.502706 2.496689 5.206179 3.898197 6.231481 1.782520 0.000000 4.685785 3.423274 2.925569 4.340435 2.887623 2.207870 3.526910 4.639980 1.105172 4.414390 5.549388 6.405508 7.566696 8.005565 8.544067 9.271754 9.744125 10.078128 4.826043 5.088651 3.868295 2.224533 2.545535 3.108884 4.391603 3.059867 5.266661 1.788860 1.777091 0.000000 4.266527 5.332683 2.916454 2.863114 4.324190 3.497348 2.210876 5.236278 4.393694 1.105242 6.602663 7.034367 8.474522 9.515504 9.016145 10.851868 10.419932 11.268816 2.382642 3.001438 4.464422 4.900590 4.346822 3.010356 2.556142 3.110101 5.264678 4.079559 5.087712 5.158889 0.000000 4.865063 5.392487 2.925271 3.615556 4.317729 2.844439 2.207587 5.716373 3.177464 1.104624 7.035557 7.547112 8.948607 9.892625 9.557197 11.221107 10.929706 11.701538 3.280498 4.113041 4.767080 4.526555 3.884552 2.326936 3.107959 2.544455 5.983304 2.620164 3.738151 4.081295 1.785738 0.000000 5.577484 6.005501 3.569202 4.128147 4.703688 4.149984 2.190133 6.261644 4.471857 1.105322 7.715052 8.357834 9.820221 10.728632 10.502639 12.103603 11.906967 12.651810 3.964261 4.150748 4.747179 4.948760 5.194851 3.882471 2.493202 2.502978 6.208464 3.764131 5.241851 5.127541 1.781013 1.782360 0.000000 3.401140 2.594684 4.890916 4.582515 3.997524 5.291387 6.268197 2.187249 6.160974 7.446183 1.096472 2.158329 2.847703 2.846514 4.244963 4.216675 5.267624 5.262210 5.422538 4.825229 4.239635 4.554630 4.539796 6.064214 6.296451 6.669153 2.655609 7.034131 6.675366 5.759107 7.407297 7.738875 8.362107 0.000000 2.370378 3.891263 4.822237 3.792194 4.912322 4.959199 6.226559 2.705091 6.304932 6.833723 2.100570 1.098024 2.194411 3.502420 2.654835 4.658678 4.064764 4.890904 4.027878 4.252258 5.304569 5.787920 4.166719 5.176113 6.400942 6.994425 3.369809 7.149610 6.627470 6.443530 6.402942 7.016874 7.865819 3.101030 0.000000 5.181747 4.694041 6.953481 6.541075 6.146915 7.113845 8.397215 4.246822 7.933161 9.493877 2.801652 2.798309 2.187992 1.095725 3.440796 2.166980 3.921014 3.439496 7.228781 6.837800 6.437298 6.612673 6.193328 7.800912 8.472279 8.799218 4.720413 8.906246 8.246285 7.520858 9.387949 9.698102 10.457679 2.200622 3.875588 0.000000 4.700812 6.127635 7.121328 6.059482 7.249871 7.042315 8.522663 5.019879 8.327415 8.978614 4.042385 2.682277 2.177975 3.436245 1.097175 3.913575 2.176029 3.439801 6.082686 6.505617 7.661080 8.066260 6.152961 7.112260 8.727954 9.303353 5.618403 9.232271 8.446032 8.498776 8.448050 9.063858 10.024526 4.733323 2.373021 4.349054 0.000000 7.412648 7.147061 9.341647 8.843098 8.612377 9.356723 10.820613 6.653049 10.151093 11.841089 5.161679 4.723876 3.454016 2.172166 3.912432 1.096035 3.437699 2.180072 9.409769 9.164388 8.924737 9.046303 8.355745 9.955505 10.922934 11.239994 7.119113 11.177104 10.314966 9.759332 11.670725 11.983595 12.838251 4.685782 5.628779 2.488716 5.009606 0.000000 7.098692 8.171999 9.480379 8.507139 9.443437 9.314881 10.931695 7.183881 10.473501 11.446033 5.939102 4.668837 3.458824 3.921198 2.175777 3.439784 1.095832 2.179703 8.575294 8.933539 9.856384 10.168776 8.337843 9.438499 11.136068 11.651748 7.756552 11.450393 10.486085 10.542118 10.943328 11.489896 12.501943 6.296187 4.736068 5.016843 2.502827 4.346602 0.000000 8.185589 8.586046 10.411378 9.661355 10.009885 10.294967 11.916817 7.829581 11.260537 12.693585 6.367437 5.428229 3.952662 3.444682 3.441592 2.184323 2.182380 1.095691 9.977640 10.043497 10.384765 10.583369 9.258054 10.658799 12.077258 12.487865 8.359960 12.298149 11.302397 11.085180 12.348552 12.769744 13.740759 6.286390 5.965382 4.341460 4.346884 2.513407 2.515884 0.000000 C16H22O2 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 0 224.1699999999999 AuxInfo=1/0/N:9,10,6,7,18,16,17,14,15,12,11,4,5,13,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:40OOCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1723261 0.1437291 0.1407374 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= 11628 NPrTT= 58414 LenC2= 9928 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.958646693690 -772.061843981384 -0.103197287694 -772.269262967922 -0.207418986538 -772.273886597192 -0.004623629271 -772.280944781341 -0.007058184149 -772.281752655880 -0.000807874539 -772.281807955886 -0.000055300006 -772.281812136315 -0.000004180429 -772.281826968063 -0.000014831749 -772.281827251040 -0.000000282977 -772.281827288779 -0.000000037739 -772.281827512144 -0.000000223364 -772.281827515466 -0.000000003323 -772.281827515753 -0.000000000287 -772.281827515803 -0.000000000050 -772.281827515797 0.000000000006 -772.281827516 16 7.682491995675e+02 -4.344947540690e+03 1.530676216295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239533. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.74D+02 1.69D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.03D+02 2.02D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.10D-01 6.20D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 6.96D-05 6.68D-04. 62 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.59D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.43D-12 8.82D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 5.26D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 547 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.570 -4.913 162.188 -19.486 10.641 123.172 425.224 -25.902 319.607 -53.303 37.324 202.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2783.200S 2018-01-10T01:52:09.000+01:00 -18.76810 -18.76482 -9.99536 -9.94436 -9.94183 -9.91544 -9.91410 -9.90469 -9.90431 -9.90393 -9.90251 -9.90230 -9.90202 -9.90188 -9.90025 -9.88968 -9.88528 -9.87995 -0.96987 -0.90617 -0.77610 -0.75789 -0.71926 -0.68134 -0.67289 -0.67164 -0.64920 -0.61509 -0.60462 -0.56090 -0.55730 -0.54448 -0.53339 -0.49811 -0.47971 -0.46404 -0.44476 -0.43753 -0.42938 -0.41670 -0.40719 -0.40241 -0.39437 -0.38760 -0.37712 -0.36958 -0.36246 -0.35783 -0.34959 -0.34682 -0.33626 -0.32899 -0.32451 -0.32219 -0.30721 -0.30433 -0.30041 -0.29282 -0.29100 -0.27601 -0.26742 -0.26467 -0.26147 -0.22393 -0.21860 -0.20884 -0.19573 -0.06544 -0.03432 0.01390 0.04941 0.06533 0.07677 0.09220 0.09423 0.10214 0.10677 0.11083 0.11413 0.12152 0.12486 0.13453 0.13646 0.13838 0.14143 0.14200 0.14482 0.15241 0.15842 0.16195 0.16693 0.16855 0.17096 0.17487 0.17959 0.19270 0.19946 0.20466 0.20683 0.21688 0.21999 0.22405 0.23180 0.23658 0.24335 0.24963 0.26209 0.26894 0.27346 0.27544 0.28300 0.28612 0.29308 0.30323 0.31259 0.31744 0.31980 0.32697 0.32777 0.33768 0.34767 0.34961 0.35881 0.36358 0.37120 0.37343 0.38117 0.38264 0.38798 0.39252 0.40170 0.41052 0.41218 0.41485 0.41854 0.42520 0.43642 0.44458 0.46040 0.46281 0.47041 0.47567 0.48791 0.50051 0.51107 0.52773 0.54488 0.54941 0.56263 0.57471 0.58756 0.59328 0.60370 0.62116 0.63092 0.64404 0.66465 0.67512 0.70398 0.73815 0.77451 0.79163 0.85372 0.86356 0.88327 0.89742 0.90735 0.91792 0.92658 0.93214 0.95092 0.96198 0.96608 0.98174 0.98892 1.00187 1.01915 1.03152 1.04525 1.05539 1.06496 1.07604 1.10278 1.11266 1.11983 1.13408 1.15039 1.15369 1.16059 1.17255 1.19471 1.19872 1.20571 1.22586 1.22991 1.28168 1.30111 1.32123 1.35381 1.38070 1.39333 1.46000 1.47466 1.48925 1.76287 1.81951 22.30743 22.45031 22.49513 22.53145 22.55693 22.57915 22.60186 22.60752 22.61862 22.65654 22.66068 22.68444 22.68794 22.69495 22.75477 22.78322 41.54358 41.56387 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 40 O O 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 H H H H -0.254441 -0.236965 0.366997 -0.420221 -0.421434 -0.384662 -0.445436 0.012091 -0.739498 -0.724269 -0.281381 -0.312813 0.489774 -0.384090 -0.400031 -0.238922 -0.237111 -0.242639 0.235079 0.190389 0.185312 0.236715 0.250954 0.193280 0.196913 0.212516 0.183252 0.215327 0.221328 0.224724 0.222701 0.229276 0.219337 0.237841 0.264656 0.226905 0.230849 0.224202 0.225429 0.228066 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 O O C C C C C C C C C C C C C C C C -0.254441 -0.236965 0.366997 0.005247 0.000592 0.059572 -0.036006 0.195343 -0.078119 -0.052955 -0.043540 -0.048157 0.489774 -0.157185 -0.169182 -0.014719 -0.011682 -0.014573 0.00000 7.93388958e-01 1.96717703e-01 -4.39844675e-01 2.74570255e+02 -4.91252528e+00 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