Gaussian 09 GINC-KIMIK2032 CBGUSER 000249217 EM64L-G09RevD.01 3-Feb-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 224.1253999999999 0 1 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22398.inp" -scrdir="/scratch/" chk=000249217.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 000249217 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 6 12 12 13 13 15 16 15 7 8 13 9 18 19 10 20 21 11 22 23 11 24 25 26 27 14 15 28 29 30 17 31 32 33 34 35 1.4609 1.4376 1.4424 1.4136 1.1913 1.3638 1.4692 1.2057 1.5282 1.5295 1.5441 1.5315 1.1097 1.1131 1.5334 1.1064 1.1104 1.5351 1.11 1.1065 1.5349 1.1061 1.1106 1.1066 1.1069 1.5037 1.5608 1.1012 1.1024 1.1003 1.5123 1.1054 1.1043 1.0966 1.1012 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 15 1 1 1 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 1 1 2 2 14 2 2 3 12 12 12 28 28 29 4 4 5 4 4 4 17 17 31 16 16 16 33 33 34 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 16 7 8 13 8 13 13 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 2 14 15 14 15 15 3 6 6 28 29 30 29 30 30 5 12 12 17 31 32 31 32 32 33 34 35 34 35 35 110.6445 110.7032 118.017 108.5182 106.0342 103.3258 114.2122 111.8368 112.0854 110.5443 108.6345 110.6795 110.7847 111.2283 104.803 110.3048 110.8318 108.4768 110.9989 110.6448 105.4568 111.3906 109.7833 109.6329 109.7741 110.1746 105.9394 111.4049 109.6912 109.6675 110.1824 109.6652 106.0889 111.1977 109.7988 109.9134 109.7729 109.9599 106.0689 106.1871 109.4392 107.6385 110.7458 105.9301 116.3682 118.3759 107.156 134.4586 110.8258 111.8328 111.0974 107.682 107.6578 107.5584 123.4476 109.3652 127.186 109.6591 100.4298 108.3879 113.5333 112.9273 111.0734 111.5341 111.3311 111.7053 107.393 107.7336 106.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 13 13 13 12 12 16 16 15 15 15 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 2 2 2 15 15 15 1 1 2 2 14 14 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 6 6 6 12 12 12 12 12 12 13 13 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 8 13 2 14 15 1 14 15 3 6 5 12 17 31 32 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 33 34 35 33 34 35 33 34 35 106.3056 -130.5822 -12.5411 14.7717 134.3486 -98.3192 -10.8909 -129.6107 103.3751 -177.7916 3.1726 2.4859 -177.8833 77.1404 -163.066 -46.5489 171.2977 49.542 -65.0077 53.2629 -68.4928 176.9575 -75.3687 162.8756 48.3259 -172.7546 63.9054 -51.4223 -53.3109 -176.6509 68.0215 75.195 -48.145 -163.4726 5.5915 -173.2199 -110.9305 70.2582 119.3225 -59.4889 -53.8246 67.9801 -176.0325 66.655 -171.5403 -55.553 -177.2021 -55.3974 60.59 54.0635 176.331 -67.5342 177.3063 -60.4263 55.7086 -65.9706 56.2969 172.4317 56.4761 178.1617 -65.5235 -65.3339 56.3517 172.6665 178.3708 -59.9436 56.3712 -56.6628 -178.3634 65.3098 -178.6465 59.6529 -56.6739 64.9362 -56.7644 -173.0912 37.3208 157.4842 -82.3231 154.0521 -85.7845 34.4082 -84.9276 35.2358 155.4285 -129.8256 49.7877 116.9107 -63.4761 -6.6372 172.9761 171.2269 -68.8338 50.596 59.8036 179.7429 -60.8274 -67.7881 52.1513 171.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8752 LenP2D= 28729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.79D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00245 0.00516 0.00528 0.00604 0.00628 0.00704 0.00774 0.01601 0.01878 0.02022 0.02312 0.03263 0.03642 0.03897 0.04146 0.04220 0.04624 0.04796 0.04830 0.04939 0.05149 0.05278 0.05501 0.05560 0.05654 0.05838 0.05874 0.05908 0.05980 0.06350 0.06890 0.07582 0.07992 0.08092 0.08121 0.08272 0.08309 0.08400 0.09267 0.10675 0.11626 0.12005 0.12061 0.12601 0.13369 0.13751 0.15312 0.15702 0.15984 0.16003 0.16031 0.16107 0.16340 0.16413 0.17613 0.20613 0.21633 0.22024 0.23596 0.25485 0.25972 0.26711 0.26992 0.27410 0.27642 0.28052 0.28386 0.29442 0.29910 0.29994 0.31018 0.32315 0.32520 0.32566 0.32601 0.32644 0.32793 0.32905 0.32973 0.32978 0.32989 0.33022 0.33141 0.33235 0.33328 0.33539 0.33577 0.33663 0.33821 0.34092 0.34434 0.35705 0.36289 0.37288 0.43682 0.51838 0.92606 1.06704 RFO step: Lambda=-2.02139921D-08. 1 2 3 0.00163087 0.00000229 0.00000000 0.00000145 0.00000015 0.00000015 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 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 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 2.83849 2.79019 2.79898 2.68576 2.33896 2.61138 2.83950 2.36295 2.92886 2.92947 2.91294 2.92706 2.09392 2.08494 2.92531 2.08981 2.09322 2.92216 2.09114 2.09110 2.92232 2.09126 2.09071 2.09089 2.09802 2.86652 2.94324 2.08060 2.08258 2.08237 2.89114 2.08103 2.08610 2.08941 2.08383 2.08522 1.90595 1.90994 2.03302 1.92698 1.86218 1.80772 1.94274 1.97019 1.94638 1.95845 1.85353 1.91518 1.91448 1.93915 1.87950 1.96376 1.91476 1.85477 1.93755 1.91784 1.87112 1.94489 1.91306 1.89777 1.90884 1.92953 1.86811 1.94294 1.89922 1.91196 1.92921 1.90861 1.87041 1.93376 1.92112 1.91068 1.91840 1.91149 1.86719 1.85143 1.91928 1.88122 1.91904 1.85863 2.02555 2.12386 1.90473 2.25359 1.91589 1.93061 1.89938 1.89556 1.91142 1.91093 2.17576 1.94260 2.16388 1.92741 1.80316 1.88869 1.96178 1.94827 1.92805 1.91065 1.93699 1.93722 1.88720 1.88787 1.90257 1.91363 -2.25610 -0.20012 0.28596 2.36035 -1.69934 -0.26188 -2.33643 1.73892 -3.04695 0.13867 0.00761 3.10415 1.50178 -2.67998 -0.63548 2.97902 0.88735 -1.13941 0.91423 -1.17744 3.07899 -1.29014 2.90138 0.87462 -3.01680 1.10022 -0.91717 -0.91343 -3.07959 1.18621 1.30400 -0.86216 -2.87955 0.03725 -3.05605 -2.04710 1.14279 2.03366 -1.05964 -0.95637 1.15905 -3.08745 1.09941 -3.06836 -1.03167 -3.10773 -0.99231 1.04439 0.95047 3.08087 -1.16265 3.10397 -1.04882 0.99085 -1.11239 1.01801 3.05768 0.98013 3.10566 -1.12982 -1.13775 0.98778 3.03549 3.09276 -1.06490 0.98281 -0.97529 -3.10242 1.13418 -3.08823 1.06783 -0.97876 1.13979 -0.98734 -3.03393 1.06099 -3.13067 -1.03068 3.09340 -1.09826 1.00173 -1.07953 1.01200 3.11199 -1.86585 1.23105 2.43685 -0.74943 0.29455 -2.89174 3.06094 -1.14044 0.97817 1.05740 3.13920 -1.02538 -1.12030 0.96150 3.08011 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00007 -0.00023 0.00002 0.00008 0.00006 0.00006 0.00009 0.00008 0.00008 0.00012 0.00011 0.00011 -0.00002 -0.00001 0.00000 -0.00008 -0.00007 -0.00005 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00029 -0.00037 -0.00046 -0.00026 -0.00034 -0.00042 -0.00002 -0.00010 -0.00018 0.00229 0.00193 0.00226 0.00190 0.00215 0.00179 0.00000 0.00002 -0.00005 0.00002 0.00005 -0.00002 0.00003 0.00005 -0.00002 2.83857 2.79029 2.79891 2.68569 2.33899 2.61136 2.83955 2.36296 2.92879 2.92950 2.91304 2.92706 2.09392 2.08494 2.92530 2.08981 2.09322 2.92218 2.09114 2.09110 2.92229 2.09126 2.09071 2.09089 2.09803 2.86645 2.94327 2.08058 2.08261 2.08236 2.89116 2.08102 2.08609 2.08942 2.08383 2.08523 1.90586 1.90993 2.03303 1.92705 1.86211 1.80769 1.94281 1.97022 1.94629 1.95845 1.85353 1.91517 1.91450 1.93909 1.87955 1.96375 1.91473 1.85477 1.93755 1.91789 1.87113 1.94492 1.91307 1.89776 1.90882 1.92953 1.86811 1.94295 1.89924 1.91193 1.92921 1.90860 1.87043 1.93375 1.92113 1.91066 1.91841 1.91150 1.86719 1.85146 1.91931 1.88099 1.91901 1.85883 2.02555 2.12396 1.90474 2.25347 1.91598 1.93059 1.89940 1.89547 1.91150 1.91086 2.17585 1.94251 2.16388 1.92736 1.80317 1.88873 1.96178 1.94830 1.92803 1.91075 1.93695 1.93718 1.88719 1.88787 1.90256 1.91361 -2.25603 -0.20019 0.28618 2.36057 -1.69925 -0.26217 -2.33676 1.73848 -3.04694 0.13891 0.00768 3.10385 1.50287 -2.67891 -0.63442 2.97891 0.88722 -1.13959 0.91412 -1.17758 3.07880 -1.29021 2.90128 0.87447 -3.01681 1.10026 -0.91713 -0.91334 -3.07946 1.18634 1.30410 -0.86202 -2.87940 0.03716 -3.05590 -2.04728 1.14285 2.03344 -1.05962 -0.95630 1.15911 -3.08738 1.09949 -3.06828 -1.03159 -3.10760 -0.99220 1.04450 0.95045 3.08085 -1.16265 3.10389 -1.04889 0.99080 -1.11243 1.01797 3.05766 0.98014 3.10568 -1.12980 -1.13774 0.98780 3.03550 3.09277 -1.06487 0.98283 -0.97533 -3.10247 1.13411 -3.08829 1.06776 -0.97885 1.13971 -0.98743 -3.03403 1.06069 -3.13105 -1.03114 3.09314 -1.09860 1.00131 -1.07955 1.01190 3.11181 -1.86356 1.23298 2.43911 -0.74753 0.29669 -2.88995 3.06094 -1.14042 0.97812 1.05742 3.13925 -1.02539 -1.12028 0.96155 3.08009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.007836 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.134867e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 6 12 12 13 13 15 16 15 7 8 13 9 18 19 10 20 21 11 22 23 11 24 25 26 27 14 15 28 29 30 17 31 32 33 34 35 1.5021 1.4765 1.4812 1.4212 1.2377 1.3819 1.5026 1.2504 1.5499 1.5502 1.5415 1.5489 1.1081 1.1033 1.548 1.1059 1.1077 1.5463 1.1066 1.1066 1.5464 1.1066 1.1064 1.1065 1.1102 1.5169 1.5575 1.101 1.1021 1.1019 1.5299 1.1012 1.1039 1.1057 1.1027 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 15 1 1 1 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 1 1 2 2 14 2 2 3 12 12 12 28 28 29 4 4 5 4 4 4 17 17 31 16 16 16 33 33 34 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 16 7 8 13 8 13 13 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 2 14 15 14 15 15 3 6 6 28 29 30 29 30 30 5 12 12 17 31 32 31 32 32 33 34 35 34 35 35 109.2027 109.4313 116.4833 110.4075 106.695 103.5746 111.311 112.8838 111.5192 112.2107 106.1996 109.7317 109.6918 111.1049 107.6875 112.5154 109.7076 106.2704 111.0134 109.8844 107.2075 111.4342 109.6105 108.7343 109.3685 110.5539 107.0347 111.3224 108.8174 109.5472 110.5359 109.3555 107.1669 110.7963 110.0719 109.4737 109.916 109.5203 106.9823 106.0793 109.9668 107.7858 109.9528 106.4919 116.0553 121.6885 109.1328 129.1212 109.7727 110.6161 108.8263 108.6076 109.5163 109.488 124.6619 111.303 123.9814 110.4326 103.3136 108.214 112.4019 111.6277 110.4689 109.4721 110.9813 110.9947 108.1288 108.1668 109.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 6 13 13 13 12 12 16 16 15 15 15 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 2 2 2 15 15 15 1 1 2 2 14 14 4 4 4 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 6 6 6 12 12 12 12 12 12 13 13 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 8 13 2 14 15 1 14 15 3 6 5 12 17 31 32 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 33 34 35 33 34 35 33 34 109.6427 -129.2652 -11.4658 16.3844 135.2382 -97.3648 -15.0044 -133.8674 99.6329 -174.5772 7.9452 0.4362 177.8548 86.0456 -153.5515 -36.4106 170.6854 50.8416 -65.2831 52.3814 -67.4624 176.4129 -73.9196 166.2366 50.1119 -172.8502 63.038 -52.5498 -52.3354 -176.4473 67.9649 74.7135 -49.3984 -164.9862 2.1344 -175.0988 -117.29 65.4768 116.5204 -60.7129 -54.7962 66.4085 -176.8977 62.9913 -175.8041 -59.1102 -178.0596 -56.855 59.8389 54.4579 176.5206 -66.6149 177.8445 -60.0928 56.7716 -63.7352 58.3275 175.1919 56.1574 177.9413 -64.7338 -65.1882 56.5957 173.9206 177.202 -61.0141 56.3108 -55.8801 -177.7554 64.9836 -176.9424 61.1823 -56.0788 65.3049 -56.5704 -173.8315 60.79 -179.3744 -59.0536 177.2387 -62.9258 57.3951 -61.8525 57.9831 178.304 -106.9054 70.5341 139.6212 -42.9393 16.8762 -165.6843 175.3789 -65.3424 56.0448 60.5843 179.863 -58.7497 -64.1886 55.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302856 0.000000 3.537919 2.240172 0.000000 3.433090 3.316219 5.385660 0.000000 2.920075 2.977910 4.286118 2.264171 0.000000 1.460855 2.381237 2.525947 4.491294 3.346732 0.000000 2.426419 3.406470 3.256515 4.859465 3.098130 1.528179 0.000000 2.389126 3.484305 3.198723 5.759269 4.839272 1.529534 2.567494 0.000000 3.781802 4.378393 3.370371 6.286722 4.393289 2.514688 1.531545 2.976801 0.000000 3.758017 4.436064 3.310693 6.996044 5.738268 2.513700 2.973730 1.533432 2.533091 0.000000 4.215645 5.074644 3.918530 7.245086 5.604742 2.929355 2.533222 2.534832 1.535115 1.534917 0.000000 1.437595 1.442350 3.456037 2.389091 2.482891 2.383620 3.319893 3.500964 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0.000000 2.391483 1.421244 1.237725 4.520918 3.261908 1.541460 2.576101 2.555840 3.228659 3.218005 3.838413 2.369470 0.000000 2.451667 2.455243 4.638039 2.754425 3.769930 3.620712 4.810282 4.346543 6.129302 5.776736 6.575056 1.516899 3.547809 0.000000 2.451689 2.435035 4.276968 1.381881 1.250421 3.276482 3.655702 4.683767 5.060841 5.845080 6.058027 1.557498 3.230780 2.608112 0.000000 4.591626 4.798319 6.652412 1.502596 2.781173 5.592756 5.645566 6.963888 7.068134 8.155505 8.177842 3.829837 5.668702 4.246566 2.453423 0.000000 5.616923 5.193676 7.016706 2.490693 3.354941 6.472260 6.589583 7.905192 7.898430 9.021347 9.098009 4.567949 6.201844 4.907604 3.221603 1.529926 0.000000 2.626765 4.260842 4.252261 4.955638 3.789262 2.142000 1.108055 2.812118 2.187152 3.381139 2.825499 3.817959 3.482580 5.046197 3.985482 5.703095 6.842356 0.000000 2.796670 3.426633 3.389115 4.296353 2.450346 2.184962 1.103301 3.512424 2.201628 3.990713 3.521263 3.327067 2.750121 4.809852 3.092430 4.898141 5.744032 1.785476 0.000000 2.709237 3.385255 3.294946 5.864978 5.358887 2.186858 3.514503 1.105880 3.986983 2.201596 3.521012 3.544505 2.718458 3.989593 4.910737 7.225370 8.084374 3.813372 4.346068 0.000000 2.567815 4.238137 4.207734 5.839791 5.291850 2.142967 2.817518 1.107685 3.385272 2.188539 2.831549 3.930164 3.466691 4.590894 4.960687 7.032267 8.138374 2.615952 3.815622 1.781770 0.000000 4.275285 4.275536 2.666504 6.502222 4.556448 2.868682 2.185006 3.396270 1.106583 2.824271 2.179606 4.875316 2.956500 6.258119 5.160672 7.252562 7.887707 3.099221 2.518738 4.223394 4.067976 0.000000 4.667272 5.389983 4.282108 6.792959 4.931369 3.515843 2.173631 3.984049 1.106562 3.510766 2.194803 5.556517 4.206975 6.962971 5.598902 7.348411 8.199925 2.500395 2.524114 5.031662 4.205761 1.779451 0.000000 4.615315 5.369346 4.217091 7.883480 6.866011 3.519311 3.987472 2.173965 3.510584 1.106649 2.194713 5.692255 4.192837 6.423848 6.780445 9.072798 9.987560 4.197511 5.033482 2.526182 2.498530 3.839270 4.360377 0.000000 4.244301 4.262331 2.603478 7.215530 5.888779 2.874315 3.404157 2.183206 2.824985 1.106355 2.179343 4.972942 2.946534 5.900287 5.963888 8.359423 9.058080 4.067050 4.230822 2.516167 3.098882 2.653186 3.838704 1.780853 0.000000 5.394529 6.014507 4.389672 8.269422 6.661146 4.014122 3.516287 3.512953 2.188561 2.186636 1.106451 6.425632 4.622217 7.582515 7.027712 9.150594 10.006078 3.837503 4.364037 4.362087 3.842349 2.496683 2.543075 2.541659 2.493882 0.000000 4.469199 5.761178 4.791932 7.419036 6.144787 3.405524 2.837056 2.837254 2.183675 2.184352 1.110225 5.754714 4.546154 6.824989 6.341608 8.302565 9.366633 2.653505 3.846428 3.849356 2.663010 3.093989 2.505767 2.504879 3.094098 1.781689 0.000000 2.706484 3.410065 5.539566 2.599589 4.108946 4.115774 5.145816 4.780950 6.570627 6.291862 6.989166 2.154798 4.373237 1.101004 2.878583 4.011630 4.893295 5.153002 5.150732 4.513520 4.774823 6.855372 7.317721 6.882588 6.579089 8.049851 7.073624 0.000000 3.414150 2.739522 5.019243 2.803564 3.986339 4.454975 5.597385 5.279204 6.882225 6.629995 7.436621 2.166271 4.064694 1.102053 2.862617 4.167017 4.498662 5.938624 5.445478 4.874967 5.627596 6.879563 7.705266 7.314957 6.618467 8.403770 7.773432 1.789152 0.000000 2.678378 2.667557 4.535112 3.839972 4.598134 3.626248 5.024040 3.972996 6.192262 5.381945 6.395744 2.143378 3.545276 1.101941 3.535436 5.338344 5.987475 5.278661 5.236063 3.369570 4.261187 6.308590 7.125256 5.889019 5.481448 7.364488 6.665344 1.799197 1.799740 0.000000 5.087867 5.592021 7.541879 2.057328 3.766138 6.251357 6.336901 7.512254 7.815315 8.791002 8.832796 4.449034 6.484466 4.600153 3.268045 1.101232 2.199441 6.233937 5.684005 7.741667 7.444972 8.103871 8.079316 9.642619 9.087855 9.846569 8.846206 4.112186 4.553324 5.676371 0.000000 4.569106 4.964834 6.523735 2.124467 2.460402 5.384932 5.140885 6.804776 6.496503 7.873384 7.695465 4.061977 5.587011 4.795402 2.571481 1.103915 2.191866 5.153818 4.303589 7.229254 6.843009 6.728194 6.635340 8.825082 8.118724 8.629381 7.785517 4.601871 4.885950 5.838604 1.811511 0.000000 6.571239 6.245044 7.965898 3.444791 4.164504 7.400669 7.363591 8.857270 8.637798 9.936860 9.900802 5.611655 7.183637 5.976311 4.196495 2.165862 1.105670 7.560639 6.455421 9.099137 9.046852 8.645311 8.827794 10.919074 9.996125 10.788143 10.132073 5.883604 5.581336 7.064924 2.540605 2.554004 0.000000 5.495246 4.718993 6.330874 2.798621 2.891984 6.124006 6.206585 7.609560 7.389029 8.597499 8.654657 4.389901 5.658955 4.951645 3.046855 2.182843 1.102714 6.620550 5.301555 7.810575 7.973522 7.246337 7.698902 9.609555 8.524866 9.494052 9.035735 5.165239 4.526721 5.971723 3.112813 2.518011 1.788079 0.000000 5.904859 5.327205 7.330503 2.724923 4.033502 6.866088 7.204535 8.216069 8.545864 9.411840 9.652867 4.711817 6.504242 4.722914 3.621781 2.183571 1.103453 7.475337 6.450201 8.250523 8.469725 8.507991 8.953085 10.332559 9.414247 10.584464 9.942320 4.705452 4.117480 5.772073 2.551162 3.108645 1.789107 1.796176 0.000000 0.9924001 0.2686950 0.2525332 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8715 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.85D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -842.693880997142 -842.584462648889 0.109418348253 -842.971810644747 -0.387347995859 -842.898692900426 0.073117744321 -843.092809796264 -0.194116895837 -843.142620904407 -0.049811108143 -843.142808655424 -0.000187751017 -843.143372104957 -0.000563449534 -843.143387481300 -0.000015376343 -843.143565773585 -0.000178292285 -843.143565613998 0.000000159587 -843.143566412637 -0.000000798639 -843.143566470008 -0.000000057371 -843.143566537075 -0.000000067067 -843.143566540861 -0.000000003786 -843.143566540953 -0.000000000092 -843.143566541007 -0.000000000054 -843.143566540994 0.000000000013 -843.143566541 18 8.401017233888e+02 -4.671519731507e+03 1.638507943884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72802178e-01 8.40014240e-01 -7.10869337e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002315014 0.011704122 -0.017868715 0.010212791 -0.014565474 0.004037343 -0.041619507 -0.041806176 0.048179454 0.003203224 -0.007621115 -0.014606253 -0.019234484 0.032107313 0.056101747 0.002146012 -0.000694469 -0.000897172 0.002228803 0.008507046 0.012342586 -0.007842694 -0.000544264 -0.003983093 -0.002593861 0.002842658 0.009926057 -0.009171461 -0.006592677 -0.001004946 -0.007249567 0.000811406 0.004269041 0.010326355 0.008134432 -0.001060754 0.029132469 0.037274806 -0.038473012 0.012515232 -0.006793958 -0.012829204 0.013185417 -0.031615000 -0.051069664 0.006378440 0.005402278 -0.008142570 0.000826317 -0.004578498 0.011018725 -0.002788898 -0.003055245 -0.002786648 -0.005369192 -0.002882545 -0.003998324 0.002019148 -0.001010233 0.001539440 0.001498542 0.000643864 0.003919830 -0.000807899 0.000261493 -0.001646736 0.000396475 0.000599699 -0.000066116 -0.000220943 0.000139501 -0.000916344 0.000419187 0.002200690 -0.000213749 -0.000339032 -0.000514251 0.000204108 0.001010047 0.001561121 -0.001688370 -0.000115056 0.002905251 0.001673966 -0.001692901 0.000272318 0.000804707 -0.004747236 -0.000091228 0.002315979 0.003132752 0.003892317 0.006057532 0.002290280 0.000715430 0.001223389 0.004715943 0.003355967 0.000809708 -0.001420688 0.001732970 0.000582969 0.001891001 -0.002699549 -0.003754910 0.056101747 0.014030143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.160706433536 -843.161002244448 -0.000295810912 -843.161000952684 0.000001291764 -843.161003692130 -0.000002739446 -843.161196054260 -0.000192362130 -843.161194593567 0.000001460694 -843.161196705637 -0.000002112070 -843.161196751713 -0.000000046075 -843.161196797392 -0.000000045680 -843.161196798929 -0.000000001536 -843.161196799152 -0.000000000224 -843.161196799238 -0.000000000085 -843.161196799235 0.000000000003 -843.161196799 13 8.392043758424e+02 -4.630980687418e+03 1.618849041871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85919 0.94668 0.95822 0.97883 1.21176 1.19945 0.20425 0.39597 0.39055 1.13247 0.85915 0.95659 0.91800 1.07090 1.14521 1.18195 0.25587 0.33812 0.35861 1.13254 0.85910 0.98076 0.85042 1.18378 1.16123 1.02829 0.36828 0.33834 0.29126 1.13241 0.85926 0.95270 0.89828 1.03253 1.18117 1.19956 0.21579 0.39585 0.39115 1.13253 0.85913 0.97628 0.86083 1.24359 1.08182 1.05037 0.42744 0.37843 0.22371 1.17451 0.81379 0.74546 0.53824 0.79567 0.87939 0.82501 -0.02379 0.04733 -0.00035 1.17428 0.81413 0.72360 0.65983 0.91480 0.86282 0.89034 0.14001 0.13736 0.13808 1.17430 0.81412 0.72505 0.65312 0.84528 0.93452 0.88113 0.05189 0.23325 0.15481 1.17428 0.81427 0.72129 0.63581 0.84130 0.93285 0.88698 0.04203 0.20843 0.14523 1.17428 0.81427 0.72148 0.63514 0.87031 0.90180 0.88957 0.12930 0.14897 0.11772 1.17430 0.81428 0.72273 0.63031 0.88894 0.88267 0.88276 0.13531 0.14069 0.11918 1.17464 0.81363 0.76125 0.53199 0.80946 0.73908 0.88073 0.00029 0.06108 0.07777 1.17467 0.81380 0.80541 0.28142 0.77789 0.86496 0.78760 0.07697 0.13556 0.11903 1.17418 0.81425 0.72751 0.69580 0.93741 0.93153 0.86826 0.18811 0.19891 0.14578 1.17464 0.81394 0.81113 0.21136 0.80972 0.77554 0.85390 0.02197 0.14164 0.07012 1.17446 0.81417 0.75231 0.61013 0.80445 0.86028 0.90515 0.07963 0.11904 0.14285 1.17422 0.81441 0.72761 0.67685 0.90143 0.90221 0.91712 0.17507 0.17550 0.19732 0.51049 0.27965 0.51085 0.22809 0.51329 0.26879 0.51042 0.26770 0.51153 0.25023 0.51424 0.28345 0.51440 0.28397 0.51122 0.24785 0.51479 0.27506 0.51341 0.30081 0.50461 0.25195 0.50579 0.26213 0.50667 0.25868 0.51544 0.25664 0.51009 0.25153 0.50642 0.27153 0.50783 0.23770 0.50828 0.26183 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277362 -0.216873 -0.193994 -0.258700 -0.234153 0.204745 -0.455251 -0.467476 -0.402458 -0.402840 -0.391177 0.150071 0.162691 -0.681747 0.316047 -0.262464 -0.661741 0.209867 0.261066 0.217926 0.221881 0.238248 0.202306 0.201631 0.240933 0.210151 0.185782 0.243446 0.232084 0.234652 0.227920 0.238379 0.222041 0.254474 0.229895 0.00000 8.14825894e-01 1.10155748e+00 -8.81624938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0711 2.7999 -2.2409 4.1413 -80.0950 -104.1206 -103.3689 0.4473 1.2091 5.8229 15.7665 -8.2591 -7.5074 0.4473 1.2091 5.8229 64.6858 -39.3704 44.9254 12.6985 11.3276 15.6749 -4.1594 -23.8374 9.4095 -3.9430 -4134.7451 -778.9426 -808.4755 66.5259 136.8865 -46.8884 -72.0069 85.2126 -73.0687 -845.5068 -894.3959 -262.4108 -14.5539 37.3839 -28.2374 0 -843.1611968 4.746E-9 1.281E-5 11.7219878,-6.1404285,-5.5815593,0.3325575,0.8989182,4.3291813 C01 [X(C12H18O5)] 0.8148259 1.1015575 -0.8816249 @ 0.000019390 0.000005680 -0.000020500 -0.000015929 -0.000003150 -0.000003247 -0.000028368 -0.000007361 0.000015860 -0.000023777 -0.000006709 -0.000015069 -0.000010870 0.000004859 0.000002436 -0.000026626 0.000048620 0.000033648 -0.000001181 -0.000010235 -0.000004471 -0.000003539 -0.000011501 -0.000010446 0.000004917 0.000002515 -0.000003485 0.000002296 0.000000993 0.000006442 -0.000006896 -0.000013466 -0.000004473 -0.000011332 -0.000024619 -0.000011045 0.000063615 -0.000015227 -0.000001808 -0.000024235 0.000019230 0.000013477 0.000036953 0.000010358 0.000001095 -0.000003531 0.000010199 0.000004059 0.000011516 0.000010180 0.000004559 -0.000002039 -0.000002029 -0.000005643 -0.000004681 -0.000003196 -0.000003529 0.000002345 -0.000005566 0.000004459 0.000001269 -0.000004872 -0.000001935 -0.000001508 0.000000471 -0.000000241 -0.000000333 0.000002294 -0.000003674 -0.000000488 -0.000003730 0.000001926 0.000004287 -0.000001806 0.000002406 -0.000002543 -0.000001344 -0.000000911 -0.000000299 -0.000000475 -0.000002971 0.000009404 -0.000011250 -0.000000234 0.000009434 -0.000000733 0.000000203 0.000002281 -0.000010245 0.000009110 -0.000006083 0.000004133 -0.000000885 0.000003865 0.000004039 -0.000002622 0.000002205 0.000001781 0.000002247 -0.000000216 0.000006381 0.000000211 0.000000697 0.000005780 -0.000004948 224.1253999999999 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249217 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23228.inp" -scrdir="/scratch/" chk=000249217-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 000249217 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000204 0.000065 0.086832 0.028118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.574599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.7661053173 206 480 206 65 65 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 35 35 35 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 0 224.1253999999999 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363329 0.000000 3.606010 2.323795 0.000000 3.315084 3.551170 5.598558 0.000000 3.067603 2.846334 4.090402 2.332083 0.000000 1.502066 2.414982 2.513105 4.451539 3.398588 0.000000 2.506370 3.523063 3.221651 4.840334 3.314722 1.549885 0.000000 2.448921 3.499631 3.163100 5.729033 4.936195 1.550211 2.559626 0.000000 3.885063 4.495991 3.315178 6.316422 4.553284 2.572219 1.548933 2.982837 0.000000 3.850434 4.481981 3.265225 7.018613 5.836697 2.576304 2.988365 1.548005 2.545713 0.000000 4.327169 5.170152 3.868723 7.257258 5.787124 3.006469 2.557521 2.555123 1.546341 1.546426 0.000000 1.476507 1.481158 3.544610 2.428835 2.483222 2.428004 3.436210 3.562241 4.771512 4.865249 5.431174 0.000000 2.391483 1.421245 1.237726 4.520918 3.261908 1.541460 2.576101 2.555839 3.228659 3.218004 3.838412 2.369470 0.000000 2.451667 2.455242 4.638039 2.754425 3.769929 3.620711 4.810282 4.346543 6.129303 5.776737 6.575055 1.516899 3.547809 0.000000 2.451689 2.435035 4.276968 1.381881 1.250421 3.276481 3.655701 4.683766 5.060841 5.845080 6.058026 1.557498 3.230780 2.608112 0.000000 4.591626 4.798319 6.652412 1.502596 2.781172 5.592756 5.645565 6.963888 7.068134 8.155505 8.177842 3.829838 5.668702 4.246566 2.453424 0.000000 5.616923 5.193676 7.016706 2.490693 3.354941 6.472259 6.589583 7.905191 7.898430 9.021346 9.098009 4.567949 6.201844 4.907604 3.221603 1.529925 0.000000 2.626764 4.260842 4.252261 4.955637 3.789262 2.141999 1.108056 2.812117 2.187152 3.381139 2.825499 3.817959 3.482580 5.046197 3.985482 5.703094 6.842355 0.000000 2.796670 3.426634 3.389115 4.296354 2.450346 2.184962 1.103301 3.512424 2.201628 3.990713 3.521262 3.327067 2.750121 4.809852 3.092430 4.898141 5.744032 1.785476 0.000000 2.709237 3.385255 3.294946 5.864977 5.358887 2.186858 3.514503 1.105879 3.986983 2.201595 3.521011 3.544505 2.718458 3.989593 4.910736 7.225370 8.084374 3.813371 4.346067 0.000000 2.567815 4.238137 4.207734 5.839790 5.291850 2.142966 2.817518 1.107684 3.385272 2.188539 2.831549 3.930163 3.466690 4.590894 4.960686 7.032267 8.138373 2.615951 3.815621 1.781770 0.000000 4.275285 4.275536 2.666504 6.502222 4.556448 2.868682 2.185006 3.396270 1.106584 2.824271 2.179606 4.875316 2.956500 6.258118 5.160671 7.252562 7.887707 3.099222 2.518738 4.223393 4.067976 0.000000 4.667273 5.389984 4.282108 6.792959 4.931370 3.515843 2.173632 3.984049 1.106561 3.510765 2.194803 5.556517 4.206975 6.962971 5.598902 7.348411 8.199925 2.500396 2.524114 5.031662 4.205761 1.779451 0.000000 4.615316 5.369346 4.217091 7.883479 6.866011 3.519311 3.987472 2.173965 3.510584 1.106649 2.194713 5.692255 4.192837 6.423848 6.780444 9.072797 9.987559 4.197510 5.033482 2.526182 2.498530 3.839270 4.360377 0.000000 4.244301 4.262331 2.603478 7.215530 5.888778 2.874315 3.404157 2.183206 2.824986 1.106355 2.179343 4.972941 2.946533 5.900287 5.963887 8.359423 9.058079 4.067050 4.230822 2.516166 3.098882 2.653186 3.838704 1.780854 0.000000 5.394529 6.014507 4.389672 8.269422 6.661146 4.014122 3.516287 3.512954 2.188560 2.186635 1.106451 6.425632 4.622217 7.582515 7.027712 9.150594 10.006078 3.837503 4.364037 4.362086 3.842349 2.496683 2.543075 2.541659 2.493882 0.000000 4.469200 5.761179 4.791933 7.419036 6.144787 3.405524 2.837057 2.837254 2.183675 2.184352 1.110225 5.754715 4.546153 6.824989 6.341608 8.302565 9.366633 2.653504 3.846428 3.849356 2.663010 3.093989 2.505767 2.504879 3.094099 1.781688 0.000000 2.706484 3.410064 5.539566 2.599589 4.108946 4.115773 5.145816 4.780949 6.570628 6.291862 6.989165 2.154798 4.373237 1.101004 2.878583 4.011631 4.893295 5.153001 5.150732 4.513520 4.774822 6.855372 7.317721 6.882588 6.579088 8.049850 7.073624 0.000000 3.414149 2.739521 5.019243 2.803564 3.986338 4.454975 5.597385 5.279203 6.882225 6.629995 7.436620 2.166271 4.064694 1.102052 2.862617 4.167017 4.498662 5.938623 5.445478 4.874967 5.627595 6.879562 7.705266 7.314956 6.618466 8.403770 7.773432 1.789151 0.000000 2.678378 2.667556 4.535112 3.839972 4.598133 3.626247 5.024040 3.972995 6.192263 5.381945 6.395744 2.143377 3.545276 1.101940 3.535436 5.338344 5.987475 5.278660 5.236063 3.369571 4.261187 6.308590 7.125256 5.889019 5.481448 7.364488 6.665344 1.799197 1.799739 0.000000 5.087866 5.592021 7.541879 2.057327 3.766137 6.251356 6.336900 7.512253 7.815315 8.791002 8.832796 4.449034 6.484466 4.600153 3.268045 1.101231 2.199441 6.233937 5.684004 7.741667 7.444972 8.103870 8.079316 9.642619 9.087854 9.846568 8.846206 4.112186 4.553324 5.676371 0.000000 4.569105 4.964833 6.523735 2.124466 2.460401 5.384931 5.140885 6.804775 6.496502 7.873383 7.695464 4.061977 5.587011 4.795402 2.571481 1.103914 2.191865 5.153818 4.303588 7.229254 6.843008 6.728193 6.635340 8.825081 8.118723 8.629381 7.785517 4.601871 4.885950 5.838604 1.811511 0.000000 6.571239 6.245044 7.965898 3.444791 4.164504 7.400669 7.363591 8.857270 8.637799 9.936860 9.900802 5.611656 7.183637 5.976312 4.196496 2.165863 1.105670 7.560639 6.455422 9.099137 9.046852 8.645311 8.827795 10.919074 9.996125 10.788144 10.132073 5.883605 5.581337 7.064924 2.540605 2.554005 0.000000 5.495246 4.718994 6.330875 2.798622 2.891985 6.124007 6.206585 7.609560 7.389030 8.597499 8.654657 4.389902 5.658956 4.951645 3.046856 2.182844 1.102714 6.620551 5.301555 7.810576 7.973522 7.246338 7.698903 9.609555 8.524866 9.494052 9.035735 5.165240 4.526722 5.971724 3.112813 2.518011 1.788078 0.000000 5.904859 5.327205 7.330504 2.724923 4.033502 6.866088 7.204535 8.216069 8.545864 9.411840 9.652867 4.711818 6.504242 4.722914 3.621781 2.183571 1.103453 7.475337 6.450201 8.250523 8.469725 8.507991 8.953085 10.332559 9.414247 10.584464 9.942320 4.705453 4.117481 5.772073 2.551161 3.108645 1.789107 1.796176 0.000000 C12H18O5 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 0 224.1253999999999 AuxInfo=1/0/N:17,14,16,11,9,10,7,8,15,13,12,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,13.1,14.1/rA:35OOO1OO1CCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1s2;s2s3s6;s12;s4s5s12;s4;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9924000 0.2686950 0.2525332 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= 9591 NPrTT= 48616 LenC2= 8715 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.85D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -842.706915163219 -842.826453842541 -0.119538679322 -842.894476799636 -0.068022957095 -842.217506477552 0.676970322084 -843.119150421196 -0.901643943644 -843.157179548078 -0.038029126882 -843.160640708613 -0.003461160535 -843.161091823774 -0.000451115161 -843.161127826535 -0.000036002761 -843.161141485570 -0.000013659035 -843.161173810263 -0.000032324693 -843.161173825386 -0.000000015123 -843.161174108768 -0.000000283383 -843.161174362366 -0.000000253598 -843.161174389050 -0.000000026684 -843.161174389720 -0.000000000669 -843.161174389971 -0.000000000251 -843.161174390016 -0.000000000045 -843.161174390001 0.000000000015 -843.161174390 19 8.392044425988e+02 -4.630980643771e+03 1.618848921465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 1.83D+02 4.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 6.90D+01 2.36D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 1.81D-01 6.68D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 8.43D-05 8.29D-04. 61 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 9.66D-09 9.23D-06. 5 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 1.06D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 4.60D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.346 -5.706 127.410 6.700 -3.435 116.158 264.856 -20.528 213.128 29.277 -16.614 223.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2423.500S Sat Feb 3 22:38:12 2018 -18.82484 -18.81854 -18.79235 -18.77821 -18.77338 -10.04370 -10.04066 -10.03774 -9.98339 -9.97016 -9.90570 -9.90407 -9.90295 -9.89847 -9.89267 -9.89065 -9.89055 -1.04069 -1.02158 -0.97235 -0.94850 -0.92742 -0.76838 -0.73237 -0.70657 -0.67651 -0.66919 -0.62206 -0.59639 -0.57337 -0.55675 -0.54562 -0.52555 -0.49676 -0.48436 -0.44621 -0.43678 -0.42620 -0.41974 -0.41290 -0.40305 -0.40136 -0.39278 -0.37477 -0.37231 -0.36933 -0.36589 -0.35943 -0.35617 -0.35027 -0.34758 -0.33842 -0.33630 -0.32875 -0.31086 -0.30799 -0.30257 -0.28383 -0.27889 -0.27820 -0.27396 -0.26969 -0.25030 -0.23132 -0.22544 -0.07622 -0.05475 0.02997 0.04176 0.06133 0.08347 0.08844 0.09437 0.09947 0.10875 0.11084 0.11437 0.11734 0.12600 0.13335 0.13817 0.14302 0.15040 0.15529 0.15808 0.16405 0.16814 0.17571 0.18220 0.18324 0.18421 0.18763 0.19075 0.19727 0.19813 0.21762 0.22157 0.22300 0.23098 0.23340 0.23560 0.24660 0.25562 0.25829 0.26353 0.27394 0.27686 0.28153 0.29670 0.30654 0.30818 0.31419 0.31950 0.33687 0.33940 0.34986 0.35923 0.36248 0.37141 0.38941 0.39476 0.41692 0.42653 0.42769 0.43494 0.45218 0.45381 0.45968 0.47000 0.47776 0.50859 0.51279 0.51538 0.53257 0.55018 0.55858 0.59877 0.61679 0.66863 0.69241 0.70959 0.72350 0.75439 0.77347 0.78380 0.78895 0.81206 0.82443 0.83371 0.84668 0.85473 0.87558 0.89706 0.90634 0.90885 0.94072 0.96048 0.97642 0.99147 0.99595 1.00718 1.02993 1.06016 1.07344 1.07712 1.08204 1.08907 1.09614 1.11064 1.12177 1.13052 1.13936 1.14861 1.17819 1.18417 1.18621 1.22015 1.23386 1.25138 1.29177 1.37972 1.39635 1.41970 1.47628 1.65980 1.70403 1.73948 1.77931 1.83686 22.34436 22.43435 22.47468 22.49947 22.55023 22.59975 22.60400 22.61113 22.61954 22.66716 22.67311 22.69505 41.48697 41.51156 41.54170 41.56438 41.58658 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277350 -0.216918 -0.193983 -0.258693 -0.234095 0.204772 -0.455661 -0.467153 -0.402149 -0.403136 -0.391083 0.150184 0.162789 -0.681798 0.315746 -0.262282 -0.661721 0.209924 0.261117 0.217854 0.221839 0.238181 0.202265 0.201673 0.240973 0.210129 0.185768 0.243459 0.232091 0.234681 0.227872 0.238349 0.222023 0.254461 0.229872 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 O O O O O C C C C C C C C C C C C -0.277350 -0.216918 -0.193983 -0.258693 -0.234095 0.204772 0.015380 -0.027460 0.038297 0.039510 0.004813 0.150184 0.162789 0.028433 0.315746 0.203939 0.044634 0.00000 -8.91374085e-01 -9.03694195e-02 -1.36067706e+00 1.84346248e+02 -5.70638024e+00 1.27409773e+02 6.69962043e+00 -3.43468415e+00 1.16158136e+02 -17.5236 -8.3404 0.0002 0.0005 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