Gaussian 09 GINC-KIMIK2121 CBGUSER 000107019 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,8,7,9,5,6,11,10,3,2,4,1/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s1s10;s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21491.inp" -scrdir="/scratch/" chk=000107019.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107019 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 16 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 15.9949146 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 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 11 32 4 5 7 13 5 6 8 14 6 9 15 16 17 18 19 8 20 21 22 23 10 24 25 11 12 26 27 28 29 30 31 1.4207 0.9724 1.5471 1.532 1.5381 1.0922 1.5287 1.5404 1.5384 1.0917 1.5426 1.5203 1.0975 1.0952 1.0953 1.095 1.0964 1.5355 1.0967 1.0923 1.0947 1.0958 1.5416 1.0987 1.0961 1.5345 1.533 1.0973 1.0931 1.0949 1.0954 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 16 3 3 3 4 4 18 2 2 2 8 8 20 3 3 3 7 7 22 4 4 4 10 10 24 9 9 9 11 11 12 1 1 1 10 10 27 10 10 10 29 29 30 1 2 2 2 2 2 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 11 11 11 12 12 12 12 12 12 32 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 12 26 12 26 26 10 27 28 27 28 28 29 30 31 30 31 31 107.5232 100.7913 111.7468 113.8185 101.0218 114.4611 113.6386 102.1976 101.8244 115.7267 108.6634 113.5877 113.6146 102.651 115.7968 108.6635 113.5484 106.624 109.0259 93.3749 113.4044 113.3072 113.283 113.2527 109.5354 102.9075 112.1797 110.3914 113.4345 109.915 107.9691 102.9904 110.2097 114.1443 109.6213 112.5965 107.2398 102.9682 112.5468 110.9252 112.0739 110.1052 108.1871 113.5995 108.3209 110.7518 108.6901 109.7693 105.3465 113.2366 109.3067 109.0617 110.337 108.316 106.3385 110.8422 106.8904 108.0781 111.8605 111.0139 107.972 111.2092 110.776 111.3162 107.9915 108.0538 107.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 32 32 32 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 9 9 9 12 12 12 26 26 26 9 9 9 11 11 11 26 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 27 28 6 9 15 6 9 15 6 9 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 4 18 19 4 18 19 4 18 19 7 22 23 7 22 23 7 22 23 3 18 19 3 18 19 3 18 19 10 24 25 10 24 25 10 24 25 3 22 23 3 22 23 3 22 23 11 12 26 11 12 26 11 12 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 -58.825 63.3143 179.3112 -38.5689 -162.8518 74.0935 68.0239 -56.2591 -179.3138 -161.5877 74.1294 -48.9253 57.6991 -59.4935 174.8295 -57.2232 -174.4158 59.9072 -179.7291 63.0783 -62.5987 -68.9006 174.2175 53.4802 37.5424 -79.3395 159.9232 160.6181 43.7362 -77.0011 -56.1134 61.181 -173.2896 56.2049 173.4992 -60.9713 179.9277 -62.7779 62.7515 33.6435 155.9224 -83.6151 -73.4718 48.8071 169.2697 159.0221 -78.699 41.7635 -34.5578 -155.4324 83.1977 72.8132 -48.0613 -169.4312 -159.696 79.4295 -41.9404 3.0537 -118.376 120.6492 128.8108 7.381 -113.5938 -111.1069 127.4634 6.4886 -60.659 178.4752 63.4137 -179.0838 60.0505 -55.0111 62.2049 -58.6609 -173.7224 -1.872 119.325 -120.2036 115.4267 -123.3764 -2.9049 -125.2868 -4.0898 116.3816 -59.5544 176.998 61.1225 61.1037 -62.3438 -178.2193 175.842 52.3944 -63.4811 177.7826 58.5924 -62.0888 -59.3382 -178.5284 60.7904 56.684 -62.5063 176.8125 64.1917 -55.9131 -175.2601 -60.9553 178.9399 59.5929 -178.2075 61.6877 -57.6593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6067 LenP2D= 20935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00233 0.00321 0.00381 0.00460 0.00764 0.01408 0.01665 0.02139 0.02531 0.02663 0.03194 0.03344 0.03550 0.03942 0.04069 0.04241 0.04524 0.04620 0.04743 0.04786 0.04943 0.05091 0.05247 0.05365 0.05370 0.05530 0.05570 0.05626 0.05666 0.05890 0.05918 0.06192 0.06783 0.06856 0.06953 0.07287 0.07433 0.07753 0.09025 0.09059 0.09804 0.10367 0.11408 0.12124 0.12735 0.13405 0.14117 0.15712 0.16002 0.16123 0.16340 0.16617 0.17173 0.18168 0.22154 0.23532 0.23813 0.24361 0.25534 0.25967 0.26592 0.28336 0.28561 0.28914 0.29313 0.29777 0.30350 0.31042 0.33782 0.33903 0.33982 0.34053 0.34087 0.34098 0.34170 0.34201 0.34212 0.34223 0.34244 0.34265 0.34288 0.34367 0.34468 0.34563 0.34655 0.34804 0.35348 0.39681 0.53064 RFO step: Lambda=-6.11120385D-08. 1 2 0.00120729 0.00000078 0.00000051 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78868 1.87254 2.96199 2.94378 2.94690 2.08565 2.94369 2.94580 2.94490 2.08414 2.98380 2.92187 2.09628 2.08924 2.08888 2.09158 2.08939 2.97805 2.08930 2.08654 2.08873 2.08952 2.93666 2.10022 2.09565 2.92124 2.92092 2.10316 2.09715 2.08740 2.09279 2.08992 2.08658 1.89178 1.75874 1.93035 1.98468 1.76677 2.01725 1.98301 1.77508 1.76960 2.02865 1.88951 1.98972 1.98688 1.78438 2.04230 1.86711 1.97841 1.88988 1.89325 1.64535 1.97523 1.97768 1.97663 1.97605 1.90406 1.81059 1.94397 1.94266 1.94939 1.94367 1.87482 1.80264 1.92293 1.96601 1.93913 1.96586 1.86837 1.79689 1.94929 1.93663 1.96535 1.94004 1.87650 2.03126 1.89463 1.90595 1.89507 1.88621 1.84152 1.94625 1.93241 1.88501 1.92813 1.87898 1.89089 1.97058 1.91905 1.81693 1.93591 1.92306 1.89356 1.92764 1.94044 1.93560 1.88110 1.88094 1.89617 -1.06479 1.10738 3.13282 -0.67363 -2.84596 1.31068 1.18434 -0.98799 -3.11453 -2.84315 1.26771 -0.85883 1.00624 -1.04548 3.05806 -0.97926 -3.03098 1.07256 -3.12988 1.10159 -1.07806 -1.23577 2.97495 0.89005 0.61686 -1.45560 2.74269 2.79082 0.71836 -1.36654 -0.96403 1.08654 -3.01719 0.98380 3.03437 -1.06936 -3.13550 -1.08493 1.09452 0.56770 2.66712 -1.52426 -1.28766 0.81175 2.90357 2.76509 -1.41868 0.67313 -0.62229 -2.73520 1.45453 1.23688 -0.87604 -2.96949 -2.81425 1.35601 -0.73744 0.06408 -2.03166 2.15535 2.27829 0.18255 -1.91363 -1.90335 2.28409 0.18792 -1.00797 3.13202 1.13260 -3.07864 1.06134 -0.93808 1.10491 -1.03829 -3.03771 0.00296 2.10489 -2.07148 2.06416 -2.11710 -0.01028 -2.12296 -0.02104 2.08578 -1.12852 3.00025 0.93260 1.01445 -1.13997 3.07557 3.00383 0.84940 -1.21824 3.08111 0.91819 -1.17885 -1.04522 3.07504 0.97800 1.01637 -1.14655 3.03959 0.96214 -1.12526 3.04620 -1.20269 2.99310 0.88138 3.02621 0.93881 -1.17291 -0.00008 0.00005 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00023 0.00001 0.00001 0.00007 -0.00003 0.00002 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00006 0.00004 0.00003 0.00007 0.00005 0.00000 0.00005 0.00000 0.00008 0.00002 0.00007 -0.00001 -0.00005 0.00002 -0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00011 0.00002 -0.00004 0.00011 0.00003 -0.00002 0.00003 -0.00006 -0.00005 0.00005 0.00004 0.00001 0.00007 -0.00006 -0.00002 -0.00006 0.00004 -0.00001 -0.00012 0.00012 -0.00002 0.00002 0.00000 0.00002 -0.00011 0.00011 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-0.00001 -0.00003 0.00016 -0.00029 -0.00014 -0.00014 -0.00011 0.00000 0.00000 -0.00016 -0.00005 -0.00006 -0.00001 0.00010 0.00010 0.00006 0.00012 0.00008 -0.00016 -0.00010 -0.00013 -0.00002 0.00004 0.00000 0.00046 0.00050 0.00047 0.00042 0.00046 0.00043 0.00029 0.00033 0.00029 -0.00009 -0.00016 -0.00006 -0.00008 -0.00015 -0.00005 -0.00005 -0.00012 -0.00001 0.00001 -0.00014 -0.00008 -0.00010 -0.00026 -0.00019 -0.00007 -0.00023 -0.00016 0.00034 0.00045 0.00048 0.00040 0.00051 0.00054 0.00036 0.00047 0.00051 0.00005 0.00003 0.00009 0.00013 0.00011 0.00017 0.00011 0.00009 0.00014 -0.00043 -0.00045 -0.00035 -0.00041 -0.00043 -0.00033 -0.00046 -0.00048 -0.00038 -0.00045 -0.00059 -0.00059 -0.00055 -0.00069 -0.00068 -0.00054 -0.00068 -0.00067 -0.00130 -0.00128 -0.00153 -0.00133 -0.00130 -0.00155 -0.00130 -0.00127 -0.00152 -0.00044 -0.00069 -0.00067 -0.00043 -0.00068 -0.00065 -0.00018 -0.00043 -0.00041 -0.00077 -0.00074 -0.00092 -0.00056 -0.00053 -0.00071 -0.00068 -0.00065 -0.00083 -0.00030 0.00006 0.00014 0.00006 0.00001 0.00002 0.00010 -0.00010 0.00008 0.00001 -0.00004 0.00009 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00008 0.00004 -0.00001 0.00007 -0.00003 -0.00013 -0.00001 0.00005 0.00015 -0.00004 0.00004 0.00008 0.00005 0.00006 -0.00002 -0.00002 0.00000 -0.00004 0.00031 -0.00002 -0.00014 -0.00002 -0.00008 -0.00003 0.00013 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00008 -0.00018 0.00023 0.00002 -0.00009 0.00000 -0.00007 -0.00006 0.00011 0.00009 0.00000 0.00017 -0.00005 -0.00018 0.00002 0.00004 0.00002 -0.00021 0.00020 -0.00003 -0.00002 0.00004 -0.00002 -0.00019 0.00020 -0.00008 0.00015 -0.00004 -0.00002 -0.00002 -0.00010 0.00008 0.00005 0.00002 -0.00026 0.00015 -0.00002 -0.00001 -0.00004 0.00019 0.00012 0.00021 -0.00008 -0.00009 -0.00012 -0.00005 -0.00017 0.00002 -0.00002 0.00007 -0.00008 0.00019 -0.00031 -0.00017 -0.00018 0.00007 0.00029 0.00031 0.00000 0.00021 0.00023 0.00014 0.00036 0.00037 0.00002 0.00013 0.00007 -0.00026 -0.00015 -0.00021 -0.00005 0.00006 0.00000 0.00067 0.00080 0.00077 0.00066 0.00079 0.00075 0.00050 0.00063 0.00059 -0.00020 -0.00026 -0.00010 -0.00016 -0.00022 -0.00007 -0.00010 -0.00017 -0.00001 0.00024 0.00011 0.00024 0.00011 -0.00002 0.00011 0.00015 0.00001 0.00015 0.00054 0.00075 0.00080 0.00057 0.00078 0.00083 0.00052 0.00073 0.00078 -0.00019 -0.00030 -0.00024 -0.00026 -0.00037 -0.00032 -0.00020 -0.00030 -0.00025 -0.00082 -0.00089 -0.00085 -0.00070 -0.00077 -0.00073 -0.00089 -0.00096 -0.00092 -0.00073 -0.00101 -0.00102 -0.00099 -0.00127 -0.00128 -0.00097 -0.00125 -0.00126 -0.00127 -0.00118 -0.00149 -0.00125 -0.00116 -0.00147 -0.00117 -0.00108 -0.00139 -0.00059 -0.00089 -0.00070 -0.00059 -0.00089 -0.00069 -0.00039 -0.00069 -0.00050 0.00017 0.00019 -0.00005 0.00041 0.00042 0.00019 0.00036 0.00037 0.00013 2.78838 1.87260 2.96213 2.94384 2.94691 2.08566 2.94380 2.94569 2.94498 2.08415 2.98376 2.92196 2.09630 2.08926 2.08888 2.09160 2.08940 2.97797 2.08934 2.08653 2.08880 2.08949 2.93653 2.10021 2.09570 2.92139 2.92088 2.10319 2.09724 2.08745 2.09285 2.08991 2.08656 1.89178 1.75870 1.93066 1.98465 1.76663 2.01723 1.98293 1.77505 1.76973 2.02860 1.88951 1.98968 1.98687 1.78438 2.04233 1.86703 1.97823 1.89012 1.89327 1.64526 1.97523 1.97761 1.97657 1.97616 1.90415 1.81058 1.94413 1.94260 1.94920 1.94369 1.87486 1.80266 1.92272 1.96621 1.93910 1.96584 1.86841 1.79687 1.94910 1.93683 1.96527 1.94019 1.87646 2.03124 1.89461 1.90585 1.89515 1.88626 1.84154 1.94598 1.93257 1.88499 1.92812 1.87893 1.89108 1.97071 1.91926 1.81685 1.93582 1.92294 1.89351 1.92747 1.94046 1.93558 1.88117 1.88086 1.89636 -1.06510 1.10721 3.13264 -0.67356 -2.84567 1.31099 1.18434 -0.98777 -3.11430 -2.84301 1.26806 -0.85846 1.00626 -1.04535 3.05813 -0.97951 -3.03112 1.07236 -3.12993 1.10165 -1.07806 -1.23510 2.97574 0.89082 0.61753 -1.45481 2.74344 2.79132 0.71898 -1.36594 -0.96423 1.08628 -3.01729 0.98364 3.03414 -1.06943 -3.13561 -1.08510 1.09451 0.56794 2.66723 -1.52401 -1.28755 0.81173 2.90367 2.76523 -1.41867 0.67328 -0.62174 -2.73445 1.45533 1.23744 -0.87526 -2.96866 -2.81374 1.35674 -0.73666 0.06389 -2.03195 2.15511 2.27802 0.18218 -1.91395 -1.90355 2.28379 0.18767 -1.00879 3.13112 1.13175 -3.07934 1.06057 -0.93880 1.10402 -1.03925 -3.03863 0.00223 2.10388 -2.07250 2.06317 -2.11837 -0.01156 -2.12393 -0.02229 2.08452 -1.12979 2.99907 0.93111 1.01320 -1.14113 3.07410 3.00266 0.84833 -1.21962 3.08053 0.91730 -1.17955 -1.04581 3.07415 0.97730 1.01598 -1.14724 3.03909 0.96231 -1.12507 3.04615 -1.20228 2.99352 0.88156 3.02657 0.93918 -1.17278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.006067 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 11 32 4 5 7 13 5 6 8 14 6 9 15 16 17 18 19 8 20 21 22 23 10 24 25 11 12 26 27 28 29 30 31 1.4757 0.9909 1.5674 1.5578 1.5594 1.1037 1.5577 1.5588 1.5584 1.1029 1.579 1.5462 1.1093 1.1056 1.1054 1.1068 1.1057 1.5759 1.1056 1.1041 1.1053 1.1057 1.554 1.1114 1.109 1.5459 1.5457 1.1129 1.1098 1.1046 1.1075 1.1059 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 16 3 3 3 4 4 18 2 2 2 8 8 20 3 3 3 7 7 22 4 4 4 10 10 24 9 9 9 11 11 12 1 1 1 10 10 27 10 10 10 29 29 30 1 2 2 2 2 2 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 11 11 11 12 12 12 12 12 12 32 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 12 26 12 26 26 10 27 28 27 28 28 29 30 31 30 31 31 108.3911 100.7684 110.601 113.7136 101.2287 115.5801 113.6182 101.7043 101.3904 116.233 108.2609 114.0025 113.8401 102.2375 117.0153 106.9773 113.3547 108.2822 108.4752 94.2716 113.1726 113.3128 113.2526 113.2194 109.0946 103.739 111.381 111.306 111.6916 111.3639 107.4191 103.2834 110.1758 112.6443 111.1038 112.6356 107.0499 102.9543 111.686 110.9608 112.6064 111.1563 107.5157 116.3828 108.5541 109.2028 108.5794 108.0719 105.5116 111.5117 110.7191 108.0032 110.474 107.6575 108.3401 112.906 109.9532 104.1026 110.9193 110.183 108.4928 110.4455 111.1792 110.9016 107.7791 107.7699 108.6423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 32 32 32 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 9 9 9 12 12 12 26 26 26 9 9 9 11 11 11 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 27 28 6 9 15 6 9 15 6 9 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 4 18 19 4 18 19 4 18 19 7 22 23 7 22 23 7 22 23 3 18 19 3 18 19 3 18 19 10 24 25 10 24 25 10 24 25 3 22 23 3 22 23 3 22 23 11 12 26 11 12 26 11 12 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 -61.0077 63.4483 179.4972 -38.5963 -163.0616 75.0966 67.8579 -56.6075 -178.4492 -162.9004 72.6343 -49.2074 57.6531 -59.9017 175.2137 -56.1073 -173.6621 61.4533 -179.3289 63.1163 -61.7683 -70.8046 170.4518 50.9961 35.3437 -83.3998 157.1444 159.9025 41.1589 -78.2968 -55.2349 62.2541 -172.8723 56.3676 173.8565 -61.2699 -179.6511 -62.1621 62.7115 32.5268 152.8145 -87.3335 -73.7776 46.5101 166.3621 158.4277 -81.2845 38.5675 -35.6544 -156.7156 83.3385 70.8678 -50.1935 -170.1393 -161.2449 77.6939 -42.252 3.6717 -116.4053 123.4925 130.5361 10.4592 -109.643 -109.0541 130.8689 10.7667 -57.7525 179.4513 64.8931 -176.3933 60.8105 -53.7478 63.3064 -59.4898 -174.048 0.1698 120.6013 -118.6869 118.2674 -121.3011 -0.5893 -121.6368 -1.2053 119.5065 -64.6592 171.9016 53.4343 58.1238 -65.3154 176.2173 172.1065 48.6673 -69.8 176.5348 52.6086 -67.5433 -59.8868 176.187 56.035 58.2339 -65.6923 174.1558 55.1265 -64.4725 174.5347 -68.909 171.492 50.4992 173.3889 53.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.074960 6.567759 3.047329 3.812445 2.547773 0.000000 2.047489 4.674623 6.110831 3.653214 5.803516 4.911228 5.622347 6.506917 2.872984 2.188171 1.104602 2.753789 4.490696 7.031385 3.259909 5.691990 6.728927 5.148582 5.078234 6.377149 5.287723 6.653457 7.539929 2.637937 3.815205 3.084696 1.797045 0.000000 3.488119 5.205218 6.420184 4.265576 6.559555 5.260792 5.433377 6.269953 2.761636 2.193513 2.865222 1.107458 5.274790 7.382027 4.559180 6.857454 7.425857 4.989765 5.782665 6.217398 4.646329 6.042085 7.305471 2.578490 2.924510 3.095408 3.847922 2.634922 0.000000 3.971091 4.706206 6.063507 4.250670 6.179967 5.265817 4.497833 5.509378 2.847705 2.201686 3.506387 1.105939 4.749941 7.087668 4.856145 6.732073 6.856720 4.981974 6.066918 5.097813 3.525794 5.285586 6.417599 3.268090 2.523895 2.482208 4.370434 3.808487 1.788166 0.000000 2.603129 5.304102 7.013305 4.813032 6.811324 6.116616 5.528738 6.718121 3.515509 2.196841 2.722663 1.104172 5.029428 8.073109 5.049403 7.148423 7.511788 6.060672 6.744618 6.045889 4.741702 6.692301 7.645942 3.794207 3.731738 2.564914 3.776700 2.976209 1.786634 1.795272 0.000000 0.990904 4.670264 6.804351 4.591116 5.991382 6.164733 5.490083 6.860511 4.115872 2.706665 2.020471 3.330851 3.896290 7.851501 4.352820 6.043075 6.548383 6.611283 6.621265 5.770655 5.203291 7.280086 7.669183 4.628127 4.825605 2.504849 2.406554 2.877449 4.048391 4.114529 2.894807 0.000000 1.8281974 0.4744338 0.4569677 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6047 LenP2D= 20766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.340612264361 -505.419719622791 -0.079107358430 -505.669564227328 -0.249844604537 -505.671734099494 -0.002169872166 -505.674544526035 -0.002810426541 -505.674609790885 -0.000065264850 -505.674619690238 -0.000009899353 -505.674622316791 -0.000002626553 -505.674623052500 -0.000000735709 -505.674623039266 0.000000013234 -505.674623092086 -0.000000052820 -505.674623092418 -0.000000000332 -505.674623092457 -0.000000000039 -505.674623092470 -0.000000000013 -505.674623092 14 5.037927444170e+02 -2.720389032326e+03 9.387411268141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05167268e-01 -8.82733668e-02 -2.45717641e-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 8 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 -0.034817653 0.004527208 -0.002006127 -0.010583323 0.009070540 -0.007745399 0.015112341 -0.003931028 0.010759212 -0.003127516 -0.003719372 -0.000758093 0.002869718 0.006736007 -0.002082615 0.008234236 0.002420335 0.005562423 -0.007225972 -0.001204232 -0.008560383 0.010148122 -0.005805692 0.002424201 -0.007575029 0.007865611 -0.000285931 -0.000168251 -0.011395637 0.009032025 0.019517095 -0.003511490 0.005583531 -0.003421754 -0.001042986 -0.003546200 -0.006035188 0.002813670 -0.004473513 0.007051167 0.000388633 0.003448017 -0.004920367 0.006029185 -0.001409276 -0.000654877 0.005741739 0.002739859 0.003749165 0.002452701 -0.004587257 -0.000249957 -0.006457458 0.001995479 0.002093123 0.001545519 0.006604586 -0.001754565 0.001779901 -0.006409423 -0.006174188 -0.004344838 -0.000561390 0.001942912 -0.005349075 0.004223900 0.006727787 -0.001666190 -0.001308406 -0.003457535 -0.001495919 0.007465674 0.002967340 -0.005852879 -0.003853820 0.005255401 0.003709589 -0.008560523 0.012747978 0.005960954 0.004523651 -0.004884006 -0.001665456 0.004441570 -0.002469058 -0.000963215 0.006746165 0.003712024 -0.006160664 -0.001366946 -0.006082893 0.001607946 -0.001894449 0.001473721 0.001916591 -0.016140538 0.034817653 0.006908609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.685047016184 -505.685086410140 -0.000039393956 -505.685271561359 -0.000185151219 -505.685272395919 -0.000000834561 -505.685272399710 -0.000000003791 -505.685272524095 -0.000000124385 -505.685272527834 -0.000000003739 -505.685272527985 -0.000000000151 -505.685272528000 -0.000000000015 -505.685272528008 -0.000000000008 -505.685272528 10 5.029388175451e+02 -2.692513407063e+03 9.253630282287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 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 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 -18.751932 -9.934031 -9.900084 -9.895545 -9.895377 -9.895024 -9.888937 -9.886708 -9.886125 -9.885331 -9.884155 -9.874730 -0.916869 -0.787210 -0.725003 -0.669358 -0.648271 -0.629034 -0.605735 -0.584569 -0.529568 -0.513380 -0.486678 -0.463530 -0.448865 -0.435186 -0.418691 -0.414646 -0.397139 -0.368889 -0.360453 -0.345449 -0.341442 -0.338166 -0.315323 -0.309275 -0.302935 -0.300866 -0.296594 -0.289285 -0.281678 -0.277039 -0.267117 -0.257626 -0.254525 -0.244548 -0.209657 0.042759 0.073262 0.080719 0.092908 0.102345 0.105434 0.109538 0.113661 0.122571 0.128864 0.133483 0.138882 0.144236 0.146938 0.159794 0.162455 0.169787 0.180590 0.182888 0.188557 0.190216 0.200208 0.208771 0.209918 0.211976 0.221733 0.226846 0.237631 0.244349 0.246910 0.267620 0.277991 0.278929 0.292732 0.293718 0.299889 0.311262 0.323208 0.334052 0.338023 0.354303 0.364578 0.370678 0.393232 0.405023 0.408725 0.417870 0.425249 0.435796 0.440597 0.452309 0.453778 0.457188 0.481412 0.482925 0.491605 0.520235 0.528441 0.537759 0.541947 0.561168 0.607833 0.651743 0.669179 0.695065 0.714008 0.744826 0.797051 0.809700 0.860436 0.879052 0.904257 0.941602 0.953153 0.977169 0.983233 1.002582 1.018734 1.045854 1.050459 1.059801 1.070431 1.078930 1.108837 1.124914 1.156026 1.166558 1.172519 1.188479 1.203055 1.214687 1.241734 1.249996 1.260820 1.298518 1.309042 1.382828 1.437512 1.459368 1.539128 1.674850 22.461495 22.507981 22.588678 22.611780 22.633602 22.636386 22.669879 22.681347 22.683819 22.695528 22.707729 41.496644 29.119032 15.959605 15.958625 15.958908 15.958479 15.959112 15.957171 15.958240 15.958251 15.957033 15.957542 15.956814 2.541011 1.256938 1.391234 1.408334 1.424545 1.384842 1.488601 1.470524 1.387923 1.290382 1.308963 1.292510 0.946462 1.375803 1.027135 0.990689 1.047323 1.214387 1.159431 1.108693 1.083421 1.220099 1.111202 1.169370 1.355320 1.209665 1.202136 1.289912 1.259238 1.427134 1.541775 1.333421 1.550593 1.359184 2.182398 1.413223 1.183299 1.100770 1.121735 1.093294 1.168058 1.191678 1.081279 1.151519 1.270688 1.201064 1.146122 1.276059 1.188428 1.311693 1.187550 1.147011 1.194673 1.258631 1.319434 1.224624 1.190660 1.264237 1.477982 1.471968 1.318220 1.408569 1.432487 1.638631 1.337451 1.361776 1.537664 1.417790 1.573787 1.163348 1.436393 1.328234 1.543891 1.407483 1.380286 1.776324 1.657302 1.642889 1.548515 1.848266 1.579574 2.006292 1.446991 2.634299 2.161161 2.793782 2.880907 2.190401 2.218172 2.025917 2.111282 2.087010 2.105652 1.851553 2.073579 1.777783 1.985446 1.603704 2.237293 1.686838 1.795945 2.056905 2.703794 2.581160 3.142200 2.918783 3.023917 2.964225 2.971423 3.083867 2.998949 2.724314 3.022151 3.124527 3.011522 2.757582 2.865745 2.746541 2.740293 2.668880 2.673998 2.687330 2.718842 2.799722 2.701540 2.752727 2.714817 2.768559 2.704324 2.703392 2.844204 2.950015 2.873585 2.938988 3.012913 4.706324 57.419316 57.414146 57.413306 57.411534 57.406554 57.410288 57.390909 57.373485 57.376903 57.382349 57.375534 105.850628 5.029388175451D+02 PT1016.800S Thu Aug 3 17:17:56 2017 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 O 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 -0.418033 -0.197078 -0.121087 -0.019378 -0.543144 -0.573036 -0.503214 -0.479648 -0.542801 -0.073577 -0.388535 -0.720292 0.244399 0.241462 0.241161 0.230066 0.231154 0.214037 0.233210 0.225570 0.222104 0.211535 0.234279 0.210195 0.213837 0.218875 0.207433 0.217126 0.208416 0.209757 0.234632 0.330575 0.00000 -9.89502 -9.88894 -9.88671 -9.88613 -9.88533 -9.88415 -9.87473 -0.91687 -0.78721 -0.72500 -0.66936 -0.64827 -0.62903 -0.60573 -0.58457 -0.52957 -0.51338 -0.48668 -0.46353 -0.44886 -0.43519 -0.41869 -0.41465 -0.39714 -0.36889 -0.36045 -0.34545 -0.34144 -0.33817 -0.31532 -0.30927 -0.30294 -0.30087 -0.29659 -0.28928 -0.28168 -0.27704 -0.26712 -0.25763 -0.25453 -0.24455 -0.20966 0.04276 0.07326 0.08072 0.09291 0.10234 0.10543 0.10954 0.11366 0.12257 0.12886 0.13348 0.13888 0.14424 0.14694 0.15979 0.16246 0.16979 0.18059 0.18289 0.18856 0.19022 0.20021 0.20877 0.20992 0.21198 0.22173 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0.94847 0.90662 1.10261 1.33519 0.99260 0.40668 0.53295 0.22045 1.17439 0.81409 0.72400 0.58669 0.86732 0.85562 0.87213 0.11525 0.09454 0.09074 1.17439 0.81414 0.72695 0.56614 0.89534 0.83893 0.85936 0.17404 0.01902 0.05317 1.17436 0.81408 0.72090 0.58902 0.86247 0.88902 0.84873 0.01460 0.07505 0.03337 1.17434 0.81415 0.72322 0.64617 0.86322 0.88817 0.89304 0.13329 0.14730 0.22825 1.17433 0.81417 0.72127 0.66176 0.84421 0.91466 0.88682 0.08622 0.24412 0.19012 1.17432 0.81422 0.72167 0.63783 0.86960 0.87951 0.89715 0.14102 0.13992 0.20040 1.17434 0.81423 0.72402 0.63135 0.87783 0.88900 0.87430 0.17245 0.15527 0.14953 1.17431 0.81413 0.72136 0.67883 0.87010 0.88974 0.89486 0.11824 0.16272 0.19009 1.17435 0.81411 0.72541 0.54654 0.86540 0.85584 0.88870 0.03083 -0.00575 0.16959 1.17444 0.81419 0.74299 0.61793 0.80445 0.91396 0.85489 0.12588 0.15909 0.15515 1.17425 0.81430 0.72374 0.70328 0.90746 0.87916 0.91742 0.19833 0.16834 0.22934 0.51994 0.24902 0.51906 0.25210 0.52035 0.25785 0.51545 0.26377 0.51516 0.26272 0.51552 0.28238 0.51707 0.25582 0.51608 0.26541 0.51722 0.26996 0.51596 0.28115 0.51657 0.25779 0.51254 0.28421 0.51442 0.28152 0.51695 0.27560 0.51825 0.27869 0.51619 0.27371 0.51018 0.28586 0.51140 0.28002 0.50816 0.25281 0.49138 0.18169 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 O 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 -0.437429 -0.194768 -0.121479 -0.021611 -0.511156 -0.537679 -0.475642 -0.462320 -0.514360 -0.065023 -0.362970 -0.715619 0.231042 0.228837 0.221791 0.220780 0.222123 0.202097 0.227112 0.218511 0.212821 0.202898 0.225638 0.203257 0.204057 0.207448 0.203057 0.210104 0.203952 0.208575 0.239028 0.326928 0.00000 8.42629053e-01 -7.33325080e-02 -2.23821728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1417 -0.1864 -0.5689 2.2238 -90.0454 -76.4797 -72.0389 2.9636 1.3404 -1.2215 -10.5240 3.0416 7.4824 2.9636 1.3404 -1.2215 85.0309 5.9011 -4.3643 6.7244 -14.6715 -5.8274 -10.3472 8.2454 -0.3494 4.8000 -2972.3570 -553.2310 -424.4341 80.9711 3.8761 -12.9794 -4.1296 10.0275 -11.5588 -564.7830 -452.1740 -159.3232 -16.1475 12.3334 -17.3413 0 -505.6852725 2.983E-9 2.836E-5 -7.8243687,2.2613693,5.5629994,2.2033929,0.9965264,-0.9081638 C01 [X(C11H20O1)] 0.8426291 -0.0733325 -0.2238217 @ 0.000031105 -0.000024345 0.000095536 0.000016559 -0.000010535 -0.000004509 -0.000040962 -0.000010633 0.000045352 0.000026605 0.000026462 0.000048191 0.000019075 0.000026670 0.000008493 0.000020204 -0.000009476 -0.000005505 0.000005244 0.000001050 0.000011173 0.000023282 0.000029186 -0.000062731 -0.000072609 0.000015241 0.000006115 -0.000011092 -0.000101016 -0.000004227 -0.000058348 0.000045478 -0.000065562 0.000018269 -0.000017410 -0.000089347 -0.000000567 0.000011201 0.000007445 -0.000005304 0.000001733 0.000018277 -0.000018895 -0.000000628 -0.000001392 -0.000008261 0.000002528 0.000038237 -0.000001072 0.000012899 0.000018395 -0.000031548 -0.000025134 -0.000001468 -0.000007781 -0.000018489 0.000012127 0.000016988 0.000039802 0.000000634 0.000019527 0.000004468 -0.000005603 -0.000009182 -0.000013935 0.000020276 -0.000002603 -0.000010780 0.000019020 0.000001928 -0.000009716 -0.000013431 0.000015664 -0.000020699 -0.000021305 0.000024824 0.000028504 -0.000017656 0.000019631 -0.000001164 0.000008922 -0.000022485 -0.000017562 0.000002140 -0.000011549 0.000000531 -0.000003844 0.000012007 0.000014054 -0.000015184 0.000004200 0.000014418 -0.000002993 0.000027147 0.000017298 -0.000045575 148.1171 AuxInfo=1/0/N:12,8,7,9,5,6,11,10,3,2,4,1/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s1s10;s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000107019 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,8,7,9,5,6,11,10,3,2,4,1/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s1s10;s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3808.inp" -scrdir="/scratch/" chk=000107019-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 000107019 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 16 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 15.9949146 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 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 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| 0.000094 0.000028 0.025583 0.007675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.251558e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.5263201859 160 368 160 47 47 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 32 32 32 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 0 148.1171 AuxInfo=1/0/N:12,8,7,9,5,6,11,10,3,2,4,1/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s1s10;s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930077 0.000000 6.895618 2.283574 0.000000 4.524645 1.567414 2.468250 0.000000 6.227331 1.557780 1.557736 2.407463 0.000000 6.047181 2.449300 1.558848 1.578959 2.416972 0.000000 5.808756 1.559435 2.452165 2.570740 2.409271 2.969906 0.000000 7.057950 2.458591 1.558373 3.023439 2.411205 2.526049 1.575913 0.000000 3.885601 2.655021 3.696814 1.546185 3.850998 2.611402 3.123859 3.788887 0.000000 2.518565 3.241649 4.921258 2.634593 4.682499 4.032667 3.764963 4.864897 1.554013 0.000000 1.475705 3.900346 5.632367 3.188454 5.140399 4.648697 4.860580 5.920487 2.562500 1.545856 0.000000 3.008290 4.606744 6.102995 3.968168 6.073772 5.149474 4.768505 5.816711 2.550232 1.545682 2.539752 0.000000 4.317460 1.103676 3.334769 2.250848 2.264830 3.447663 2.242550 3.446033 3.074287 3.123410 3.551700 4.540099 0.000000 7.918366 3.337146 1.102880 3.452228 2.271932 2.246114 3.444969 2.243707 4.683071 5.976411 6.623797 7.137121 4.340349 0.000000 4.205792 2.168579 3.117816 1.109301 2.719415 2.196035 3.508043 3.974176 2.169862 2.903141 2.874129 4.338992 2.489773 3.957655 0.000000 6.206994 2.237050 2.237997 2.656825 1.105577 2.693735 3.425901 3.427885 4.193683 4.979245 5.114344 6.456526 2.684541 2.689015 2.509582 0.000000 6.918122 2.238635 2.237443 3.428157 1.105386 3.431369 2.677880 2.677654 4.781609 5.473422 5.970220 6.836595 2.678641 2.691597 3.753751 1.801039 0.000000 6.421846 3.192021 2.216544 2.238309 3.372933 1.106815 3.282043 2.675564 2.639431 4.180460 5.008724 5.007440 4.205050 2.752354 3.006962 3.780879 4.297202 0.000000 6.407605 3.240663 2.214721 2.233279 2.902489 1.105659 4.005959 3.494444 3.284858 4.659269 4.975018 5.807107 4.120118 2.501514 2.338024 2.763649 3.931817 1.783314 0.000000 6.251591 2.200800 3.201882 3.527606 2.843079 3.985273 1.105610 2.227233 4.091046 4.460152 5.502182 5.425277 2.489528 4.068584 4.339655 3.874537 2.681079 4.356915 4.970246 0.000000 5.467157 2.230882 3.239167 2.782201 3.387784 3.344978 1.104149 2.245446 2.736838 3.241406 4.573840 3.958112 2.744436 4.245158 3.797833 4.320520 3.768361 3.368556 4.428950 1.776901 0.000000 7.380172 3.238320 2.218833 3.395706 3.382490 2.707003 2.245965 1.105310 3.801352 5.000302 6.192216 5.712326 4.244958 2.729723 4.432580 4.312723 3.766673 2.383799 3.683066 2.992207 2.425841 0.000000 7.956968 3.211484 2.209975 4.035417 2.854283 3.497816 2.227990 1.105727 4.864314 5.847049 6.892618 6.790797 4.067459 2.510045 4.912417 3.886270 2.690657 3.680623 4.355306 2.373093 2.982753 1.783258 0.000000 4.169430 3.581044 4.226083 2.172435 4.555994 2.846255 4.120398 4.526572 1.111389 2.179614 2.775509 2.820397 4.039789 5.074403 2.481958 4.728463 5.575385 2.692915 3.222841 5.138605 3.747693 4.392432 5.630021 0.000000 4.680251 2.947081 3.683747 2.179097 4.126637 2.799710 2.825609 3.374158 1.108972 2.171169 3.501305 2.676889 3.520576 4.646850 3.084537 4.699186 4.949495 2.479802 3.675256 3.807163 2.168945 3.139477 4.426913 1.767548 0.000000 2.737786 2.840846 4.829772 2.823939 4.379666 4.281058 3.234967 4.584491 2.173173 1.112942 2.161486 2.170336 2.487633 5.927332 3.195959 4.803261 4.988718 4.546540 5.034478 3.704953 2.756349 4.875070 5.442333 3.086630 2.547105 0.000000 2.127678 3.426300 5.135465 2.806484 4.453344 4.258295 4.663541 5.645855 2.766669 2.201436 1.109765 3.511542 3.025389 6.071818 2.190741 4.256847 5.278111 4.842517 4.460834 5.276221 4.635129 6.074959 6.567758 3.047330 3.812445 2.547773 0.000000 2.047489 4.674623 6.110832 3.653215 5.803517 4.911229 5.622347 6.506917 2.872985 2.188172 1.104602 2.753789 4.490697 7.031386 3.259909 5.691990 6.728926 5.148584 5.078234 6.377150 5.287723 6.653457 7.539929 2.637938 3.815206 3.084696 1.797045 0.000000 3.488119 5.205217 6.420183 4.265576 6.559555 5.260791 5.433376 6.269952 2.761636 2.193513 2.865222 1.107457 5.274790 7.382026 4.559179 6.857454 7.425856 4.989765 5.782664 6.217397 4.646328 6.042085 7.305470 2.578490 2.924510 3.095408 3.847922 2.634922 0.000000 3.971092 4.706206 6.063508 4.250671 6.179967 5.265817 4.497834 5.509378 2.847705 2.201687 3.506387 1.105940 4.749942 7.087669 4.856146 6.732074 6.856721 4.981974 6.066918 5.097813 3.525794 5.285587 6.417599 3.268091 2.523895 2.482209 4.370434 3.808488 1.788166 0.000000 2.603130 5.304102 7.013306 4.813032 6.811324 6.116617 5.528738 6.718120 3.515509 2.196841 2.722663 1.104172 5.029429 8.073109 5.049403 7.148423 7.511788 6.060673 6.744618 6.045889 4.741701 6.692301 7.645942 3.794207 3.731738 2.564915 3.776701 2.976209 1.786634 1.795271 0.000000 0.990904 4.670263 6.804351 4.591115 5.991382 6.164732 5.490083 6.860510 4.115872 2.706665 2.020471 3.330851 3.896290 7.851500 4.352820 6.043074 6.548382 6.611283 6.621264 5.770655 5.203290 7.280086 7.669182 4.628127 4.825605 2.504849 2.406554 2.877448 4.048390 4.114529 2.894807 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,8,7,9,5,6,11,10,3,2,4,1/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s4;s9;s1s10;s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8281977 0.4744338 0.4569677 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= 6328 NPrTT= 31188 LenC2= 6047 LenP2D= 20766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.379053564917 -505.450116800364 -0.071063235447 -505.679029042599 -0.228912242236 -505.681226143682 -0.002197101083 -505.685009882124 -0.003783738442 -505.685104867197 -0.000094985073 -505.685114489242 -0.000009622045 -505.685250154565 -0.000135665322 -505.685251028423 -0.000000873858 -505.685251010774 0.000000017649 -505.685251085782 -0.000000075008 -505.685251086667 -0.000000000885 -505.685251086845 -0.000000000178 -505.685251086855 -0.000000000010 -505.685251087 14 5.029389246656e+02 -2.692513566902e+03 9.253630709634e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.02D+02 1.55D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 6.83D+00 4.62D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 8.49D-03 8.44D-03. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.46D-06 9.34D-05. 40 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 6.51D-11 9.40D-07. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 3.47D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.987 1.667 106.001 -0.672 0.255 106.954 185.364 -1.148 174.761 -0.885 1.921 181.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1541.300S Thu Aug 3 17:27:12 2017 -18.75193 -9.93403 -9.90009 -9.89554 -9.89537 -9.89502 -9.88894 -9.88671 -9.88612 -9.88533 -9.88415 -9.87473 -0.91687 -0.78721 -0.72500 -0.66936 -0.64827 -0.62903 -0.60574 -0.58457 -0.52957 -0.51338 -0.48668 -0.46353 -0.44886 -0.43519 -0.41869 -0.41465 -0.39714 -0.36889 -0.36045 -0.34545 -0.34144 -0.33817 -0.31532 -0.30928 -0.30294 -0.30087 -0.29659 -0.28928 -0.28168 -0.27704 -0.26712 -0.25763 -0.25453 -0.24455 -0.20966 0.04276 0.07327 0.08072 0.09291 0.10234 0.10543 0.10954 0.11366 0.12257 0.12886 0.13349 0.13888 0.14424 0.14694 0.15980 0.16245 0.16979 0.18059 0.18289 0.18856 0.19022 0.20021 0.20877 0.20992 0.21198 0.22173 0.22685 0.23763 0.24435 0.24691 0.26762 0.27799 0.27893 0.29273 0.29372 0.29989 0.31126 0.32321 0.33405 0.33802 0.35430 0.36458 0.37068 0.39323 0.40503 0.40873 0.41787 0.42525 0.43580 0.44060 0.45231 0.45378 0.45719 0.48141 0.48293 0.49161 0.52023 0.52844 0.53776 0.54195 0.56117 0.60783 0.65174 0.66918 0.69507 0.71401 0.74484 0.79705 0.80971 0.86044 0.87906 0.90426 0.94160 0.95315 0.97717 0.98323 1.00258 1.01873 1.04585 1.05046 1.05980 1.07044 1.07893 1.10884 1.12491 1.15603 1.16656 1.17252 1.18848 1.20305 1.21469 1.24173 1.25000 1.26082 1.29852 1.30904 1.38283 1.43751 1.45937 1.53913 1.67485 22.46150 22.50798 22.58868 22.61178 22.63360 22.63639 22.66988 22.68135 22.68382 22.69553 22.70773 41.49664 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 O 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 -0.437428 -0.194779 -0.121476 -0.021465 -0.511161 -0.537681 -0.475664 -0.462281 -0.514435 -0.065050 -0.362954 -0.715602 0.231031 0.228833 0.221766 0.220782 0.222119 0.202085 0.227104 0.218507 0.212827 0.202881 0.225628 0.203262 0.204065 0.207452 0.203052 0.210103 0.203952 0.208573 0.239026 0.326928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.110500 0.036251 0.107358 0.200301 -0.068260 -0.108492 -0.044331 -0.033772 -0.107108 0.142402 0.050201 -0.064051 0.00000 -8.41032145e-01 7.36398345e-02 -2.29540433e-01 1.30987210e+02 1.66708388e+00 1.06000617e+02 -6.72228401e-01 2.54579503e-01 1.06953786e+02 -22.8009 -16.2998 -0.0001 0.0006 0.0007 15.3203 28.5075 55.3354 80.1912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1007 54.8543 80.1182 130.5870 140.9254 204.1839 239.5195 284.6520 300.3696 308.2487 312.3753 377.7821 419.4089 435.5229 501.8589 515.6695 558.0803 713.8605 750.2481 783.8786 801.7497 816.5183 834.6725 876.1546 886.1877 903.9888 920.8609 930.6407 945.1326 952.7905 957.1353 971.4004 976.5206 1009.4319 1030.5551 1046.0490 1077.1145 1082.7692 1095.7687 1114.3660 1119.5621 1140.2636 1145.0470 1172.3753 1174.6496 1211.3003 1232.2072 1243.1637 1243.4192 1259.4426 1271.9106 1279.3791 1292.2517 1298.1708 1302.2611 1309.8756 1319.9228 1335.5787 1347.6726 1357.2899 1370.2864 1386.6870 1457.2678 1464.5649 1467.5284 1467.9961 1472.2530 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