Gaussian 09 GINC-KIMIK2124 CBGUSER 000035725 EM64L-G09RevD.01 4-May-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:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7147.inp" -scrdir="/scratch/" chk=000035725.chk nprocshared=8 mem=31GB #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 000035725 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 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 2 30 6 7 8 6 9 10 13 7 9 11 14 8 10 12 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 1.4282 0.9725 1.5292 1.5325 1.5331 1.5281 1.5321 1.5314 1.0972 1.5334 1.5352 1.5302 1.0997 1.5336 1.5349 1.5302 1.0997 1.098 1.098 1.0979 1.0995 1.0997 1.0979 1.0988 1.0969 1.097 1.0987 1.5261 1.0988 1.0989 1.0988 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 12 12 26 5 5 5 11 11 28 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 30 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 12 15 12 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 107.9551 109.1633 108.4761 107.3702 109.5 109.674 112.5798 109.8261 109.6643 108.7899 112.2397 108.1218 108.1141 112.635 112.6045 106.4876 112.8668 106.5195 105.011 112.6244 112.8479 106.5421 112.6423 106.4594 105.0071 109.4222 110.3102 110.3155 110.6718 110.6643 105.4059 114.1563 110.3826 108.1619 110.703 108.3469 104.5917 114.2813 108.1695 110.4138 108.2038 110.6386 104.6246 114.2982 107.724 110.2748 107.8094 110.4588 105.8597 114.1708 110.2481 107.8073 110.4894 107.876 105.8458 119.3767 108.1878 108.1628 107.9106 107.8144 104.4009 119.3872 108.1816 108.1702 107.8938 107.8141 104.4058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 30 30 30 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 4 4 4 26 26 26 27 27 27 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 7 8 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 12 26 27 12 26 27 12 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 11 28 29 11 28 29 11 28 29 5 28 29 5 28 29 5 28 29 -179.2444 -59.9885 61.9293 -179.2008 58.8188 -57.2264 62.1805 -59.7999 -175.8451 -61.8199 176.1997 60.1546 -173.119 61.4324 -52.4421 -54.0749 -179.5235 66.602 68.2055 -57.2431 -171.1176 171.8758 51.2947 -62.6394 53.3788 -67.2023 178.8636 -68.8034 170.6155 56.6814 -61.7295 60.0336 176.5057 62.0559 -176.181 -59.7089 -179.8882 -58.1251 58.347 53.0509 -66.7241 178.1939 -69.2174 171.0076 55.9256 171.6226 51.8476 -63.2344 -53.7675 -178.8319 66.0702 68.5927 -56.4717 -171.5696 -172.2428 62.6928 -52.4051 44.8308 170.1102 -75.7431 -84.1943 41.0851 155.2318 161.2348 -73.4858 40.6609 -44.2782 75.4489 -169.324 84.6109 -155.662 -40.4348 -160.6632 -40.9361 74.2911 65.8036 -58.0051 -170.543 -63.1013 173.09 60.5521 -178.7331 57.4582 -55.0797 -44.4938 76.0682 -169.8603 84.4223 -155.0157 -40.9442 -160.8527 -40.2908 73.7807 44.6708 169.6073 -75.1283 -84.3519 40.5847 155.849 161.0791 -73.9844 41.28 -63.2868 172.9251 60.3808 65.62 -58.1681 -170.7124 -178.9339 57.278 -55.2662 -1.8239 122.1039 -125.6646 122.1194 -113.9529 -1.7213 -125.6466 -1.7188 110.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5786 LenP2D= 20913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.19D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00825 0.00980 0.01022 0.01050 0.01222 0.01295 0.01600 0.02485 0.02925 0.03607 0.03703 0.04003 0.04162 0.04217 0.04312 0.04368 0.04568 0.04655 0.04696 0.04832 0.04932 0.04953 0.05072 0.05163 0.05419 0.05506 0.05763 0.06083 0.06149 0.06585 0.06799 0.07689 0.08032 0.08145 0.08357 0.08555 0.08565 0.08594 0.08627 0.08748 0.09408 0.09469 0.09504 0.09629 0.09952 0.10123 0.13349 0.15057 0.15485 0.15901 0.19904 0.25273 0.25783 0.25897 0.26557 0.26939 0.27135 0.27299 0.27556 0.28514 0.29164 0.29257 0.29682 0.30298 0.33521 0.33707 0.33714 0.33726 0.33796 0.33803 0.33807 0.33814 0.33822 0.33843 0.33884 0.33909 0.33918 0.33968 0.33990 0.34021 0.34052 0.35499 0.53111 RFO step: Lambda=-4.64855882D-06. 1 2 3 0.00074770 0.00000144 0.00000000 0.00000153 0.00000056 0.00000056 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.80433 1.87604 2.90593 2.92666 2.92714 2.92966 2.93200 2.93167 2.09619 2.94112 2.94121 2.93472 2.09982 2.94140 2.94204 2.93461 2.09991 2.09190 2.09201 2.10068 2.09494 2.09496 2.10062 2.09718 2.09599 2.09572 2.09692 2.95795 2.09606 2.09501 2.09503 2.09602 1.88874 1.84210 1.90749 1.90584 1.91203 1.91232 1.97904 1.91059 1.90837 1.89899 1.98253 1.88033 1.88114 1.93583 1.98452 1.85332 1.98883 1.86311 1.82501 1.93773 1.98729 1.85412 1.98375 1.86257 1.82523 1.89835 1.90631 1.90654 1.93806 1.93786 1.87633 1.99597 1.91556 1.85925 1.91078 1.90975 1.86777 1.99921 1.85837 1.91507 1.90839 1.91073 1.86703 1.99574 1.88114 1.92015 1.89334 1.90750 1.86086 1.99228 1.92080 1.88200 1.90546 1.89600 1.86265 2.07640 1.86649 1.86903 1.89755 1.89687 1.84433 2.07539 1.86683 1.86955 1.89865 1.89592 1.84446 -3.13753 -1.08267 1.09129 -3.13952 1.02589 -1.02187 1.09186 -1.02590 -3.07366 -1.08951 3.07591 1.02815 -2.98133 1.14683 -0.86943 -0.97091 -3.12594 1.14099 1.17132 -0.98370 -2.99996 2.96970 0.85813 -1.15654 0.96004 -1.15153 3.11698 -1.18204 2.98958 0.97491 -1.08674 1.01148 3.09806 1.09537 -3.08959 -1.00301 -3.13742 -1.03920 1.04739 0.95866 -1.14790 3.11277 -1.17983 2.99679 0.97428 3.02101 0.91445 -1.10806 -0.96722 -3.11660 1.14111 1.17250 -0.97689 -3.00235 -3.02881 1.10499 -0.92047 0.80986 2.96745 -1.27388 -1.45860 0.69899 2.74084 2.82755 -1.29805 0.74380 -0.80585 1.29394 -2.96675 1.46034 -2.72306 -0.70056 -2.81745 -0.71766 1.30483 1.13901 -1.01673 -2.98715 -1.10262 3.02482 1.05440 -3.13037 0.99708 -0.97334 -0.80198 1.28179 -2.96125 1.46350 -2.73591 -0.69577 -2.82045 -0.73668 1.30347 0.80665 2.96433 -1.29388 -1.46070 0.69698 2.72195 2.81988 -1.30563 0.71935 -1.09996 3.02644 1.05548 1.14228 -1.01451 -2.98547 -3.11624 1.01016 -0.96081 -0.02764 2.11342 -2.17004 2.11276 -2.02936 -0.02964 -2.17093 -0.02987 1.96985 0.00111 -0.00029 -0.00002 -0.00024 -0.00025 -0.00011 -0.00004 -0.00005 -0.00012 0.00000 -0.00019 0.00000 -0.00009 0.00003 -0.00018 0.00001 -0.00009 -0.00013 -0.00011 -0.00024 -0.00014 -0.00013 -0.00022 -0.00005 -0.00018 -0.00018 -0.00005 -0.00008 -0.00011 -0.00009 -0.00010 -0.00010 -0.00022 -0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00008 -0.00001 -0.00005 -0.00006 -0.00002 0.00010 0.00008 -0.00006 -0.00003 -0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00005 0.00003 -0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00007 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00006 0.00005 0.00007 -0.00006 -0.00007 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 0.00006 0.00005 0.00004 0.00000 0.00002 0.00000 0.00003 0.00005 0.00002 -0.00006 -0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 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0.00128 -0.00058 -0.00067 -0.00038 0.00024 -0.00026 0.00042 0.00002 -0.00013 -0.00033 0.00040 0.00042 -0.00032 -0.00023 0.00007 -0.00040 0.00036 0.00044 0.00017 -0.00016 -0.00006 -0.00091 0.00033 0.00026 0.00042 -0.00008 -0.00016 -0.00094 -0.00386 -0.00422 -0.00358 -0.00044 -0.00027 -0.00065 0.00123 0.00140 0.00101 -0.00178 -0.00161 -0.00200 0.00081 0.00116 0.00052 -0.00091 -0.00056 -0.00121 0.00168 0.00203 0.00139 -0.00015 0.00018 -0.00082 0.00145 0.00178 0.00078 -0.00118 -0.00085 -0.00185 -0.00018 -0.00048 0.00016 0.00004 -0.00027 0.00037 -0.00013 -0.00044 0.00020 0.00043 0.00044 0.00076 0.00066 0.00067 0.00099 0.00017 0.00018 0.00051 0.00019 -0.00012 0.00031 -0.00003 -0.00035 0.00008 0.00052 0.00020 0.00063 -0.00006 0.00038 -0.00064 0.00057 0.00101 -0.00001 0.00009 0.00053 -0.00049 -0.00009 -0.00026 -0.00071 -0.00095 -0.00112 -0.00157 -0.00043 -0.00060 -0.00106 -0.00101 -0.00144 -0.00067 -0.00038 -0.00080 -0.00004 -0.00062 -0.00105 -0.00029 -0.00001 0.00078 -0.00039 -0.00071 0.00009 -0.00108 -0.00017 0.00063 -0.00055 -0.00034 0.00033 -0.00023 0.00058 0.00125 0.00069 0.00011 0.00077 0.00021 -0.00069 -0.00105 -0.00029 -0.00130 -0.00166 -0.00090 -0.00117 -0.00153 -0.00077 0.00114 0.00169 0.00045 0.00188 0.00242 0.00118 0.00068 0.00122 -0.00001 2.80929 1.87581 2.90592 2.92526 2.92551 2.92943 2.93184 2.93156 2.09588 2.94148 2.94062 2.93484 2.09962 2.94186 2.94161 2.93479 2.09970 2.09136 2.09151 2.09987 2.09432 2.09438 2.09987 2.09694 2.09549 2.09522 2.09666 2.95776 2.09564 2.09464 2.09464 2.09561 1.88620 1.84084 1.90633 1.90498 1.91279 1.91301 1.98064 1.91033 1.90809 1.89881 1.98299 1.88050 1.88122 1.93578 1.98400 1.85362 1.98873 1.86311 1.82548 1.93779 1.98670 1.85451 1.98358 1.86249 1.82573 1.89735 1.90643 1.90665 1.93837 1.93813 1.87654 1.99513 1.91661 1.86039 1.91036 1.90929 1.86734 1.99814 1.85986 1.91635 1.90782 1.91006 1.86665 1.99598 1.88088 1.92056 1.89336 1.90737 1.86053 1.99267 1.92122 1.88168 1.90523 1.89607 1.86225 2.07676 1.86693 1.86920 1.89739 1.89681 1.84341 2.07572 1.86709 1.86997 1.89856 1.89576 1.84352 -3.14139 -1.08690 1.08771 -3.13996 1.02563 -1.02252 1.09309 -1.02451 -3.07265 -1.09129 3.07429 1.02615 -2.98052 1.14800 -0.86891 -0.97182 -3.12650 1.13978 1.17300 -0.98167 -2.99857 2.96955 0.85831 -1.15736 0.96149 -1.14975 3.11776 -1.18322 2.98873 0.97305 -1.08692 1.01100 3.09822 1.09540 -3.08986 -1.00264 -3.13755 -1.03964 1.04758 0.95909 -1.14747 3.11353 -1.17917 2.99746 0.97527 3.02118 0.91463 -1.10756 -0.96703 -3.11673 1.14142 1.17247 -0.97723 -3.00227 -3.02829 1.10519 -0.91984 0.80980 2.96783 -1.27452 -1.45804 0.70000 2.74083 2.82763 -1.29752 0.74332 -0.80594 1.29368 -2.96747 1.45939 -2.72417 -0.70213 -2.81788 -0.71826 1.30378 1.13800 -1.01817 -2.98782 -1.10300 3.02402 1.05436 -3.13099 0.99603 -0.97363 -0.80200 1.28258 -2.96164 1.46279 -2.73582 -0.69685 -2.82062 -0.73605 1.30293 0.80631 2.96466 -1.29411 -1.46012 0.69823 2.72264 2.81999 -1.30485 0.71956 -1.10065 3.02539 1.05518 1.14097 -1.01617 -2.98638 -3.11742 1.00862 -0.96158 -0.02649 2.11511 -2.16960 2.11464 -2.02694 -0.02846 -2.17025 -0.02864 1.96984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001114 0.000098 0.005381 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.065566e-06 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 2 30 6 7 8 6 9 10 13 7 9 11 14 8 10 12 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 1.484 0.9928 1.5378 1.5487 1.549 1.5503 1.5515 1.5514 1.1093 1.5564 1.5564 1.553 1.1112 1.5565 1.5569 1.5529 1.1112 1.107 1.107 1.1116 1.1086 1.1086 1.1116 1.1098 1.1092 1.109 1.1096 1.5653 1.1092 1.1086 1.1086 1.1092 -DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 12 12 26 5 5 5 11 11 28 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 30 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 12 15 12 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 108.2171 105.5444 109.2909 109.1967 109.551 109.5676 113.3908 109.4687 109.3417 108.8041 113.5907 107.7349 107.7815 110.9147 113.7047 106.1872 113.9513 106.7482 104.5655 111.0238 113.8633 106.2333 113.6603 106.7174 104.5779 108.7674 109.2233 109.2365 111.0428 111.031 107.5059 114.3606 109.7535 106.527 109.4799 109.4208 107.0152 114.5461 106.4766 109.7257 109.3428 109.4768 106.9728 114.3475 107.7815 110.0164 108.4803 109.2918 106.6196 114.1491 110.0537 107.8307 109.1746 108.6326 106.7219 118.969 106.9419 107.0875 108.7215 108.6826 105.6723 118.9111 106.9613 107.1173 108.7844 108.628 105.6796 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D112 D113 D114 D115 D116 D117 D118 D119 30 30 30 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 4 4 4 26 26 26 27 27 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 7 8 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 12 26 27 12 26 27 12 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 11 28 29 11 28 29 11 28 29 5 28 29 5 28 29 5 28 -179.767 -62.0326 62.526 -179.8814 58.7794 -58.5486 62.5592 -58.78 -176.1079 -62.4242 176.2366 58.9086 -170.8175 65.7086 -49.8145 -55.6292 -179.103 65.3739 67.1118 -56.3621 -171.8852 170.1513 49.1673 -66.2651 55.0061 -65.9778 178.5897 -67.7256 171.2905 55.858 -62.2657 57.9536 177.506 62.76 -177.0207 -57.4684 -179.7608 -59.5416 60.0108 54.9273 -65.7699 178.3488 -67.5994 171.7033 55.8221 173.0911 52.3939 -63.4874 -55.4176 -178.5683 65.381 67.1792 -55.9714 -172.0221 -173.538 63.3114 -52.7393 46.4017 170.0226 -72.9879 -83.5717 40.0491 157.0387 162.0064 -74.3727 42.6168 -46.1718 74.1371 -169.9825 83.6714 -156.0197 -40.1393 -161.4278 -41.1189 74.7615 65.2606 -58.2543 -171.1511 -63.1756 173.3095 60.4127 -179.3568 57.1283 -55.7685 -45.9502 73.4412 -169.667 83.8524 -156.7563 -39.8644 -161.5997 -42.2084 74.6835 46.2176 169.8436 -74.134 -83.692 39.9339 155.9564 161.567 -74.807 41.2154 -63.0231 173.4022 60.4743 65.4477 -58.127 -171.0549 -178.5476 57.8776 -55.0503 -1.5836 121.0901 -124.3344 121.0523 -116.274 -1.6985 -124.3851 -1.7114 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428221 0.000000 3.750464 2.495536 0.000000 3.792244 2.573503 2.576811 0.000000 3.780707 2.576038 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0.52357 0.28137 0.51680 0.26935 0.51668 0.26923 0.51965 0.29828 0.51635 0.26217 0.51615 0.26223 0.51965 0.29840 0.51950 0.29244 0.51959 0.28817 0.51965 0.28824 0.51951 0.29163 0.52117 0.26971 0.52103 0.26562 0.52111 0.26556 0.52107 0.26984 0.49971 0.17988 -1.8168 -0.0856 0.7685 1.9745 -81.5109 -73.1024 -69.3401 -0.2017 2.2738 -0.2580 -6.8598 1.5488 5.3110 -0.2017 2.2738 -0.2580 -21.7937 0.3359 7.0606 4.2819 -0.4262 2.7640 14.2425 -0.7191 -2.0181 -0.7266 -1028.9940 -633.3070 -611.1322 -1.8549 25.8417 0.9514 1.5683 23.8971 -1.8260 -267.7001 -237.3429 -215.9564 -2.0871 -3.4179 -2.1318 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:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483989 0.000000 3.784367 2.510403 0.000000 3.883348 2.609465 2.611681 0.000000 3.883334 2.612524 2.608987 3.068447 0.000000 2.406239 1.537750 1.550310 3.018093 3.016372 0.000000 2.473722 1.548720 2.972735 1.556376 3.224596 2.521340 0.000000 2.472490 1.548975 2.971690 3.214811 1.556523 2.521807 2.588940 0.000000 4.302909 2.973567 1.551546 1.556419 3.219441 2.532615 2.564022 3.642434 0.000000 4.301784 2.976467 1.551372 3.227147 1.556863 2.530487 3.651742 2.566189 2.596273 0.000000 4.720217 3.393073 3.399913 1.552989 2.685519 4.033668 2.603361 3.282382 2.607051 3.301236 0.000000 4.730425 3.401850 3.392274 2.686372 1.552928 4.033544 3.301155 2.605785 3.286574 2.603058 1.565281 0.000000 4.577810 3.471700 1.109257 3.536674 3.535800 2.177738 3.965501 3.967721 2.164779 2.165243 4.361728 4.352327 0.000000 4.587600 3.502548 3.509057 1.111178 4.153923 3.883964 2.149712 4.254670 2.157290 4.270532 2.124722 3.562071 4.285371 0.000000 4.584415 3.504251 3.507308 4.154082 1.111224 3.881276 4.263599 2.150494 4.263995 2.157296 3.561605 2.124873 4.286519 5.221201 0.000000 2.622407 2.170493 2.204839 3.317354 4.057730 1.106987 2.738598 3.482618 2.771140 3.505754 4.614055 4.907165 2.526808 3.927405 4.971047 0.000000 2.620670 2.170705 2.204731 4.058448 3.312641 1.107041 3.482290 2.740374 3.507509 2.764454 4.905113 4.611037 2.529695 4.973141 3.920899 1.785559 0.000000 2.771545 2.190429 3.964313 2.193614 3.575203 3.489275 1.111634 2.813588 3.518098 4.374655 2.710813 3.391095 5.006966 2.576441 4.491880 3.762049 4.331934 0.000000 2.590982 2.145768 3.418720 2.190590 4.233776 2.757538 1.108595 3.505410 2.910454 4.425123 3.514532 4.370879 4.228184 2.363034 5.282277 2.511905 3.733306 1.784921 0.000000 2.583567 2.145321 3.424798 4.227650 2.189714 2.762671 3.504240 1.108603 4.422898 2.915669 4.355068 3.514754 4.240093 5.276543 2.360412 3.737394 2.519385 3.765697 4.270026 0.000000 2.774309 2.190270 3.960297 3.556605 2.193678 3.489307 2.809339 1.111600 4.358838 3.519282 3.357469 2.713024 5.006107 4.473487 2.579467 4.331814 3.765467 2.575830 3.766568 1.784414 0.000000 4.523780 3.430719 2.165774 2.179236 4.237227 2.789231 2.907781 4.427280 1.109778 3.523939 3.506666 4.356771 2.415766 2.349122 5.291628 2.571572 3.782148 3.925540 2.820965 5.137686 5.144874 0.000000 5.353190 3.961452 2.194449 2.189368 3.564580 3.501440 3.514232 4.360461 1.109152 2.820582 2.712554 3.363541 2.523511 2.583390 4.490211 3.800966 4.365135 4.341010 3.928433 5.147299 5.041892 1.779311 0.000000 5.352909 3.964542 2.194666 3.575380 2.188126 3.500080 4.371573 3.514583 2.822204 1.109007 3.386471 2.703532 2.523344 4.499749 2.581967 4.364661 3.794759 5.060549 5.151157 3.931803 4.339529 3.786403 2.592256 0.000000 4.517608 3.430981 2.166174 4.242884 2.181521 2.783957 4.432872 2.912244 3.524635 1.109643 4.369251 3.504956 2.419288 5.296484 2.352064 3.775703 2.560720 5.156875 5.135446 2.829543 3.930882 4.309697 3.787095 1.780269 0.000000 4.915364 3.799871 4.357584 2.155454 3.400679 4.736395 2.797324 3.686908 3.526653 4.281856 1.109187 2.189731 5.365242 2.385495 4.178158 5.246752 5.614443 2.462020 3.658457 4.785530 3.427824 4.283304 3.720969 4.444394 5.301882 0.000000 5.735622 4.362772 3.835525 2.156990 3.420316 4.760788 3.522821 4.277670 2.821477 3.737793 1.108629 2.188811 4.621636 2.378051 4.202043 5.275285 5.648665 3.710282 4.291722 5.307768 4.422286 3.661977 2.491619 3.496342 4.835518 1.767403 0.000000 5.736457 4.359048 3.799226 3.401924 2.155264 4.738713 4.281483 3.525611 3.691883 2.795833 2.190153 1.108640 4.579792 4.182336 2.390980 5.625481 5.252979 4.449347 5.304298 4.294839 3.722564 4.789240 3.436899 2.454169 3.644552 2.893429 2.277609 0.000000 4.958694 3.837476 4.362499 3.420506 2.157724 4.758078 3.737748 2.821031 4.281489 3.523418 2.188490 1.109166 5.365620 4.198508 2.373975 5.641628 5.262756 3.499463 4.837227 3.672378 2.492563 5.307414 4.427556 3.703361 4.280448 2.275800 2.870487 1.767480 0.000000 0.992758 2.027046 4.516988 4.148895 4.153675 3.278195 2.655311 2.657672 4.868705 4.871498 4.789104 4.804559 5.407231 4.780965 4.784142 3.535457 3.536131 2.531776 2.862914 2.858361 2.538683 5.158473 5.881516 5.884715 5.158012 4.766453 5.862315 5.874346 4.818786 0.000000 1.2934994 0.9410296 0.9327726 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5782 LenP2D= 20790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.177961337922 -504.237633621656 -0.059672283734 -504.498701614511 -0.261067992855 -504.500709607247 -0.002007992736 -504.502060876246 -0.001351268999 -504.502092236651 -0.000031360405 -504.502093466756 -0.000001230105 -504.502541270418 -0.000447803662 -504.502542441230 -0.000001170812 -504.502542354801 0.000000086429 -504.502542539891 -0.000000185090 -504.502542541544 -0.000000001653 -504.502542541997 -0.000000000453 -504.502542542000 -0.000000000003 -504.502542542004 -0.000000000005 -504.502542542 15 5.025862009946e+02 -2.796715608171e+03 9.782404586816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14799465e-01 -3.36653288e-02 3.02338608e-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 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 0.033652798 -0.000686190 -0.011781461 -0.017663124 0.001418167 -0.000878545 -0.004242120 0.000068242 -0.000468428 -0.007631409 -0.002012705 0.004732503 -0.007846540 0.001545816 0.004857199 0.009238585 0.000141526 -0.001150510 0.000713893 -0.006412905 -0.006249714 -0.001464452 0.007187922 -0.006048259 0.005648809 -0.005031551 -0.004684567 0.005412720 0.005916635 -0.004500918 -0.007062129 -0.010417247 0.003981248 -0.007186030 0.009973853 0.005143871 -0.000037075 0.000403223 -0.007312059 -0.001758329 -0.006689825 0.001065674 -0.001782327 0.006585533 0.001923678 0.002582869 -0.006662308 0.000011564 0.002570697 0.006593295 0.000766755 -0.002793504 0.002068117 0.008785432 0.006414145 -0.002110831 -0.004445070 0.006430102 0.002238896 -0.003993291 -0.002725327 -0.003275667 0.008341324 0.003297088 -0.005429046 -0.004648219 -0.007380028 0.000560145 -0.000307293 -0.007296723 -0.000417913 -0.000115022 0.003537951 0.005818222 -0.003957994 0.002201684 -0.004689932 0.005457926 -0.004678500 -0.003996820 -0.003704441 -0.004509454 0.004524488 -0.003555742 0.001781701 0.003950472 0.006023048 0.002574028 -0.001161613 0.016711311 0.033652798 0.006536941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.511597888685 -504.511619190619 -0.000021301934 -504.511621242305 -0.000002051686 -504.511628247933 -0.000007005628 -504.511628357180 -0.000000109247 -504.511628359571 -0.000000002391 -504.511628359625 -0.000000000054 -504.511628359643 -0.000000000018 -504.511628359650 -0.000000000008 -504.511628360 9 5.017840195555e+02 -2.772717388670e+03 9.667751302458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.743388 -9.942361 -9.896898 -9.896800 -9.893432 -9.885996 -9.885909 -9.883709 -9.883636 -9.883270 -9.883099 -9.877510 -0.911661 -0.768178 -0.704344 -0.698636 -0.676766 -0.622647 -0.601664 -0.573992 -0.539681 -0.520262 -0.464362 -0.455913 -0.437248 -0.407247 -0.397292 -0.396779 -0.392405 -0.377556 -0.362010 -0.361661 -0.343766 -0.323198 -0.319814 -0.305688 -0.299362 -0.292496 -0.276200 -0.273839 -0.267216 -0.260280 -0.256750 -0.245396 -0.235585 -0.203720 0.052147 0.060960 0.101868 0.105917 0.106615 0.112506 0.122808 0.126415 0.136203 0.136866 0.138257 0.146337 0.148562 0.160506 0.166842 0.176881 0.183042 0.183612 0.195796 0.196335 0.200552 0.213644 0.221636 0.224895 0.232449 0.235654 0.245653 0.262155 0.263186 0.266363 0.281051 0.306263 0.315982 0.317568 0.321329 0.334967 0.351531 0.358566 0.362021 0.362847 0.372083 0.394222 0.407140 0.420656 0.432451 0.439818 0.453510 0.475719 0.482249 0.492011 0.504863 0.507530 0.517929 0.521404 0.521796 0.532334 0.560804 0.575310 0.582626 0.584255 0.634925 0.691962 0.768683 0.799286 0.814696 0.842368 0.851655 0.856659 0.900177 0.919349 0.935954 0.945345 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1.503810 1.540021 1.500462 1.428255 1.445669 1.469109 1.419037 1.155111 1.567231 1.388942 1.395333 1.214807 1.405111 1.957508 2.084320 1.842063 1.368859 2.420531 1.907411 2.543270 2.288688 2.587954 1.691928 2.347801 2.250105 2.367871 2.173602 1.899720 1.935791 2.174570 1.511989 2.139920 2.355176 1.906577 2.172174 1.873376 2.106654 2.098045 1.495124 2.583106 2.323351 2.333710 2.929755 2.324485 2.246623 2.545732 2.917211 2.984135 2.981068 3.154570 3.029454 3.054732 2.829819 2.767468 3.003498 3.071108 2.957400 2.822523 2.722509 2.753843 2.712128 2.803588 2.721235 2.787203 2.800583 2.770857 2.727334 2.961643 2.824076 3.094062 3.035004 2.934922 3.151041 5.159233 57.428223 57.416820 57.413236 57.418391 57.382023 57.402985 57.386332 57.386590 57.392256 57.385317 57.376951 105.844040 5.017840195555D+02 PT632.800S Thu May 4 10:53:59 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 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 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-0.05165 0.01039 -0.03817 -0.02066 -0.13074 -0.00595 0.49351 0.32846 0.03812 -0.00146 -0.43784 -0.03793 -0.00084 0.00060 -0.01882 -0.00966 0.00807 0.04850 0.01803 0.00405 0.04302 0.00034 0.00918 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85938 0.94479 0.93527 1.04723 1.35103 1.03174 0.36586 0.54025 0.24915 1.17451 0.81394 0.74173 0.47049 0.71479 0.88966 0.88684 -0.03004 -0.03033 0.05888 1.17434 0.81414 0.71990 0.58613 0.84958 0.85362 0.90624 0.00863 0.01037 0.14259 1.17435 0.81409 0.72018 0.59874 0.84930 0.90267 0.85187 0.02004 0.09578 0.01133 1.17435 0.81409 0.72014 0.59895 0.84915 0.90037 0.85415 0.02047 0.09254 0.01463 1.17428 0.81412 0.72185 0.66177 0.87922 0.92986 0.85987 0.10711 0.26262 0.09661 1.17431 0.81412 0.72179 0.66300 0.88093 0.87951 0.89959 0.12885 0.15365 0.18501 1.17431 0.81412 0.72175 0.66299 0.88124 0.88344 0.89555 0.12883 0.15313 0.18178 1.17431 0.81418 0.72108 0.66232 0.90860 0.87979 0.86609 0.15941 0.13692 0.10824 1.17431 0.81417 0.72118 0.66227 0.90895 0.88301 0.86224 0.16156 0.15135 0.09483 1.17433 0.81418 0.72311 0.63836 0.88976 0.85558 0.89936 0.16843 0.11819 0.19682 1.17433 0.81418 0.72313 0.63800 0.88841 0.85374 0.90250 0.17093 0.10954 0.20479 0.51865 0.28423 0.51846 0.29365 0.51844 0.29362 0.51301 0.27699 0.51295 0.27745 0.51395 0.31388 0.51197 0.27599 0.51194 0.27627 0.51394 0.31388 0.51450 0.30263 0.51461 0.30224 0.51475 0.30221 0.51453 0.30185 0.51608 0.28453 0.51611 0.28004 0.51618 0.27997 0.51604 0.28394 0.49053 0.19207 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 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 -0.457074 0.309534 -0.065550 -0.038347 -0.038835 -0.507294 -0.500757 -0.497138 -0.430933 -0.433862 -0.478115 -0.479565 0.197116 0.187888 0.187943 0.209997 0.209600 0.172176 0.212038 0.211793 0.172178 0.182866 0.183149 0.183044 0.183627 0.199397 0.203852 0.203851 0.200019 0.317401 0.00000 -7.36247703e-01 -2.35127850e-02 3.28291476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8714 -0.0598 0.8344 2.0498 -81.5040 -73.1320 -69.7767 -0.1577 2.5016 -0.2226 -6.6997 1.6722 5.0275 -0.1577 2.5016 -0.2226 -20.6848 0.4992 7.1952 4.0983 -0.3038 4.5995 14.5399 -0.7516 -2.3058 -0.7206 -1067.5820 -653.8726 -621.1931 -1.4400 39.5643 1.6675 1.3112 28.1396 -1.9075 -276.8335 -244.5942 -220.5499 -2.0363 -3.2814 -2.1557 0 -504.5116284 2.706E-9 2.716E-4 -4.9810895,1.2432651,3.7378244,-0.1172554,1.8598615,-0.1654765 C01 [X(C11H18O1)] -0.7362477 -0.0235128 0.3282915 @ 0.001207045 -0.000146955 0.000560147 -0.001798999 0.000045509 -0.000247546 0.000068920 0.000003600 -0.000057879 -0.000054370 -0.000178035 -0.000208953 -0.000047861 0.000227912 -0.000153252 0.000087398 0.000001093 0.000003676 0.000382744 0.000302885 0.000120947 0.000475791 -0.000400500 0.000108361 -0.000111632 0.000077702 0.000149968 -0.000076877 -0.000082716 0.000148971 0.000104603 0.000094097 -0.000045258 0.000106395 -0.000080397 -0.000051267 0.000082484 0.000016620 0.000123839 -0.000002888 0.000088344 -0.000066963 0.000021968 -0.000074571 -0.000064226 -0.000011841 0.000131312 0.000033024 0.000005607 -0.000137387 0.000017278 -0.000021297 -0.000128629 -0.000242182 -0.000163158 -0.000003999 0.000148108 -0.000150879 -0.000024508 0.000164858 -0.000026313 0.000133695 -0.000198093 -0.000045448 0.000047286 -0.000021966 0.000187773 -0.000047495 0.000006293 0.000202613 0.000090815 0.000027064 -0.000023173 -0.000028970 -0.000008892 -0.000179069 0.000028744 -0.000126402 0.000031648 0.000013540 0.000098654 0.000041367 0.000005209 0.000136324 -0.000141929 -0.000018276 -0.000114674 -0.000150622 0.000044071 -0.000239958 148.1171 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035725 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3491.inp" -scrdir="/scratch/" chk=000035725-Freq.chk nprocshared=8 mem=31GB #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 000035725 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 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 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 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 (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| 0.001827 0.000286 0.024846 0.006637 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.569198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.6465967679 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483990 0.000000 3.784367 2.510403 0.000000 3.883348 2.609464 2.611681 0.000000 3.883334 2.612523 2.608987 3.068447 0.000000 2.406239 1.537750 1.550311 3.018093 3.016371 0.000000 2.473722 1.548720 2.972735 1.556375 3.224596 2.521340 0.000000 2.472490 1.548975 2.971691 3.214812 1.556523 2.521807 2.588941 0.000000 4.302909 2.973566 1.551545 1.556420 3.219441 2.532614 2.564022 3.642434 0.000000 4.301784 2.976467 1.551372 3.227147 1.556863 2.530487 3.651742 2.566189 2.596273 0.000000 4.720217 3.393072 3.399913 1.552989 2.685520 4.033667 2.603361 3.282382 2.607051 3.301236 0.000000 4.730426 3.401850 3.392273 2.686371 1.552929 4.033544 3.301155 2.605785 3.286574 2.603058 1.565282 0.000000 4.577810 3.471700 1.109257 3.536674 3.535800 2.177739 3.965501 3.967721 2.164778 2.165242 4.361728 4.352327 0.000000 4.587600 3.502548 3.509057 1.111179 4.153924 3.883964 2.149712 4.254671 2.157291 4.270533 2.124722 3.562071 4.285371 0.000000 4.584415 3.504251 3.507308 4.154082 1.111223 3.881277 4.263599 2.150495 4.263995 2.157297 3.561606 2.124872 4.286518 5.221201 0.000000 2.622408 2.170494 2.204839 3.317354 4.057730 1.106987 2.738598 3.482618 2.771140 3.505754 4.614055 4.907165 2.526808 3.927406 4.971047 0.000000 2.620670 2.170705 2.204731 4.058448 3.312641 1.107041 3.482290 2.740374 3.507509 2.764454 4.905113 4.611036 2.529695 4.973141 3.920899 1.785559 0.000000 2.771545 2.190429 3.964313 2.193614 3.575203 3.489275 1.111634 2.813588 3.518098 4.374656 2.710813 3.391096 5.006966 2.576442 4.491880 3.762050 4.331934 0.000000 2.590982 2.145768 3.418720 2.190590 4.233776 2.757538 1.108595 3.505410 2.910454 4.425124 3.514532 4.370879 4.228185 2.363034 5.282277 2.511905 3.733305 1.784922 0.000000 2.583568 2.145321 3.424798 4.227650 2.189714 2.762671 3.504241 1.108602 4.422898 2.915669 4.355068 3.514755 4.240093 5.276543 2.360412 3.737395 2.519385 3.765698 4.270026 0.000000 2.774309 2.190269 3.960296 3.556604 2.193679 3.489307 2.809338 1.111600 4.358837 3.519282 3.357469 2.713025 5.006107 4.473487 2.579467 4.331814 3.765466 2.575829 3.766568 1.784414 0.000000 4.523781 3.430719 2.165774 2.179236 4.237227 2.789231 2.907780 4.427280 1.109778 3.523938 3.506665 4.356770 2.415766 2.349122 5.291628 2.571572 3.782148 3.925540 2.820965 5.137686 5.144874 0.000000 5.353190 3.961452 2.194448 2.189369 3.564580 3.501441 3.514233 4.360462 1.109153 2.820582 2.712554 3.363541 2.523511 2.583391 4.490211 3.800966 4.365135 4.341011 3.928434 5.147299 5.041892 1.779312 0.000000 5.352909 3.964542 2.194666 3.575380 2.188126 3.500080 4.371573 3.514583 2.822204 1.109007 3.386471 2.703531 2.523344 4.499750 2.581967 4.364662 3.794759 5.060550 5.151158 3.931803 4.339529 3.786403 2.592256 0.000000 4.517609 3.430982 2.166174 4.242884 2.181521 2.783958 4.432873 2.912245 3.524635 1.109643 4.369252 3.504957 2.419288 5.296485 2.352065 3.775704 2.560720 5.156876 5.135447 2.829544 3.930883 4.309697 3.787095 1.780269 0.000000 4.915364 3.799870 4.357583 2.155453 3.400679 4.736395 2.797324 3.686908 3.526652 4.281855 1.109186 2.189731 5.365241 2.385495 4.178157 5.246752 5.614442 2.462020 3.658457 4.785529 3.427824 4.283304 3.720969 4.444394 5.301882 0.000000 5.735623 4.362771 3.835525 2.156990 3.420317 4.760788 3.522821 4.277671 2.821477 3.737794 1.108630 2.188811 4.621636 2.378051 4.202043 5.275285 5.648665 3.710282 4.291722 5.307768 4.422286 3.661977 2.491619 3.496342 4.835519 1.767403 0.000000 5.736457 4.359047 3.799225 3.401923 2.155264 4.738712 4.281483 3.525611 3.691883 2.795833 2.190153 1.108639 4.579791 4.182335 2.390979 5.625480 5.252979 4.449347 5.304298 4.294839 3.722564 4.789239 3.436898 2.454168 3.644552 2.893429 2.277609 0.000000 4.958694 3.837475 4.362498 3.420505 2.157724 4.758077 3.737747 2.821030 4.281489 3.523418 2.188490 1.109167 5.365620 4.198508 2.373974 5.641628 5.262756 3.499463 4.837227 3.672378 2.492563 5.307413 4.427555 3.703360 4.280449 2.275799 2.870487 1.767480 0.000000 0.992757 2.027047 4.516989 4.148895 4.153675 3.278194 2.655312 2.657672 4.868705 4.871498 4.789104 4.804560 5.407231 4.780965 4.784142 3.535457 3.536131 2.531776 2.862914 2.858361 2.538682 5.158473 5.881517 5.884715 5.158012 4.766453 5.862315 5.874346 4.818786 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4;s5s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2934993 0.9410296 0.9327725 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= 5886 NPrTT= 29226 LenC2= 5782 LenP2D= 20790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.213367212838 -504.268258006680 -0.054890793841 -504.508224313327 -0.239966306647 -504.509823134373 -0.001598821046 -504.511366172799 -0.001543038426 -504.511430219235 -0.000064046437 -504.511450736384 -0.000020517149 -504.511689829049 -0.000239092664 -504.511690623584 -0.000000794535 -504.511690601798 0.000000021786 -504.511690663916 -0.000000062118 -504.511690664329 -0.000000000413 -504.511690664398 -0.000000000070 -504.511690664396 0.000000000003 -504.511690664 14 5.017836470101e+02 -2.772717060976e+03 9.667751265336e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 4160749568 MDV= 4085667122 LenX= 4085667122 LenY= 4085642345 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931929. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 9.97D+01 2.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 7.48D+00 4.63D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.17D-02 1.41D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 3.31D-06 2.11D-04. 42 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 2.53D-10 1.47D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 2.37D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.536 0.087 106.949 -0.587 -0.343 109.374 183.465 0.275 173.736 -2.643 -0.915 181.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.400S Thu May 4 10:56:44 2017 -18.74339 -9.94238 -9.89690 -9.89680 -9.89344 -9.88599 -9.88590 -9.88372 -9.88364 -9.88327 -9.88310 -9.87752 -0.91166 -0.76819 -0.70434 -0.69863 -0.67676 -0.62265 -0.60166 -0.57399 -0.53968 -0.52026 -0.46436 -0.45594 -0.43725 -0.40725 -0.39730 -0.39677 -0.39240 -0.37755 -0.36201 -0.36166 -0.34376 -0.32320 -0.31981 -0.30569 -0.29936 -0.29249 -0.27620 -0.27384 -0.26721 -0.26028 -0.25675 -0.24540 -0.23558 -0.20372 0.05215 0.06095 0.10187 0.10590 0.10661 0.11250 0.12281 0.12642 0.13621 0.13687 0.13826 0.14634 0.14856 0.16050 0.16684 0.17688 0.18305 0.18361 0.19580 0.19634 0.20055 0.21365 0.22163 0.22489 0.23246 0.23565 0.24566 0.26215 0.26319 0.26636 0.28105 0.30626 0.31598 0.31757 0.32133 0.33496 0.35153 0.35857 0.36203 0.36285 0.37209 0.39422 0.40715 0.42066 0.43244 0.43978 0.45351 0.47571 0.48225 0.49198 0.50486 0.50747 0.51793 0.52139 0.52180 0.53231 0.56081 0.57530 0.58262 0.58426 0.63493 0.69199 0.76866 0.79921 0.81466 0.84232 0.85158 0.85663 0.90018 0.91930 0.93597 0.94535 0.95782 1.00629 1.01210 1.02661 1.03363 1.04930 1.06287 1.06393 1.11014 1.13433 1.15918 1.16553 1.17099 1.18888 1.19491 1.22526 1.23470 1.24462 1.24935 1.33516 1.36184 1.44978 1.48765 1.49627 1.57138 1.79923 22.44934 22.56310 22.58021 22.59729 22.66171 22.68556 22.68804 22.69352 22.69722 22.70502 22.72227 41.58371 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 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 -0.457058 0.308808 -0.066281 -0.038566 -0.038905 -0.506776 -0.500352 -0.496807 -0.430540 -0.433620 -0.478085 -0.479616 0.197187 0.187884 0.187965 0.210005 0.209601 0.172147 0.212023 0.211760 0.172129 0.182845 0.183114 0.183018 0.183621 0.199379 0.203835 0.203857 0.200018 0.317408 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 -0.139650 0.308808 0.130906 0.149318 0.149060 -0.087170 -0.116182 -0.112918 -0.064581 -0.066980 -0.074871 -0.075740 0.00000 -7.36215324e-01 4.43013579e-02 -3.25971051e-01 1.13535675e+02 8.73578555e-02 1.06949461e+02 -5.87395875e-01 -3.43204571e-01 1.09373785e+02 -26.3437 -0.0008 -0.0007 0.0004 8.8872 40.0076 69.6660 222.5164 227.7780 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 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 69.1149 222.5024 227.7658 274.4110 314.1328 335.5702 357.5531 363.4651 366.6829 375.5286 407.2042 429.1211 506.0693 511.5448 578.1448 671.5982 733.0502 752.6915 778.9986 782.9082 796.0090 859.8793 863.6078 909.2926 911.7578 924.6721 941.3218 952.6137 955.6211 992.2064 1024.9165 1051.1665 1063.5041 1069.0288 1078.5514 1093.2857 1129.8079 1143.4407 1155.3165 1159.2808 1201.5853 1216.7800 1230.9929 1234.3493 1268.4415 1287.5790 1296.3574 1306.9678 1315.8029 1319.9177 1323.7254 1334.2362 1344.0438 1346.3913 1356.7512 1357.5808 1367.7826 1371.4549 1389.1293 1453.2238 1455.5249 1457.2517 1465.8097 1471.3123 1479.0367 1491.4698 2940.4024 2943.4810 2948.9458 2953.7144 2957.4379 2961.7709 2970.9864 2977.4964 2984.1217 2996.8703 2997.9663 3011.4451 3014.3746 3014.6687 3021.4210 3031.1618 3048.0820 3530.1862 1.8521 2.2159 2.9173 2.3255 1.2001 4.3820 2.1446 3.1134 3.3083 2.1331 1.9527 2.6908 3.3537 2.1366 4.1092 4.5982 3.3661 2.7073 1.8463 1.8406 3.0847 1.5363 3.7982 1.8456 2.3775 2.2195 2.1720 2.1240 2.2991 1.8756 3.1791 2.1624 1.7381 1.6764 2.1124 1.2789 1.3384 1.1445 1.2665 1.4355 1.2701 1.1129 1.2709 1.0612 2.3524 1.3484 1.5855 1.5396 1.9942 1.4873 1.8267 1.6055 1.3024 1.6059 1.3987 1.4099 1.5329 1.4349 1.6489 1.0812 1.0840 1.0835 1.0893 1.0792 1.0964 1.0849 1.0701 1.0727 1.0643 1.0629 1.0605 1.0701 1.0720 1.0699 1.0661 1.0742 1.1007 1.1016 1.0989 1.1008 1.0987 1.1015 1.1029 1.0656 0.0052 0.0646 0.0892 0.1032 0.0698 0.2907 0.1615 0.2423 0.2621 0.1772 0.1908 0.2919 0.5061 0.3294 0.8093 1.2220 1.0657 0.9037 0.6601 0.6647 1.1516 0.6693 1.6690 0.8991 1.1645 1.1181 1.1339 1.1356 1.2370 1.0879 1.9675 1.4077 1.1583 1.1288 1.4478 0.9007 1.0066 0.8816 0.9960 1.1367 1.0804 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