Gaussian 09 GINC-KIMIK2161 CBGUSER 000112457 EM64L-G09RevD.01 9-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 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19501.inp" -scrdir="/scratch/" chk=000112457.chk nprocshared=12 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 000112457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 6 7 4 6 8 9 5 14 10 11 15 16 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4319 1.4364 1.4259 1.4363 1.5571 1.5495 1.5413 1.5403 1.5252 1.0988 1.527 1.5271 1.097 1.0964 1.0954 1.5306 1.5302 1.0885 1.0958 1.0977 1.0972 1.0961 1.0901 1.0949 1.0956 1.0956 1.0888 1.0975 1.095 1.0952 1.0954 1.0954 1.0953 1.0951 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 4 6 4 4 4 6 6 8 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 16 1 1 1 2 2 12 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 6 8 9 8 9 9 3 5 14 5 14 14 10 11 15 11 15 15 3 16 17 16 17 17 2 12 13 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.9006 112.0148 109.514 108.7486 113.1909 109.5431 107.6535 108.1377 109.1036 107.6214 107.3943 115.3992 109.3815 107.6476 110.5786 110.5851 110.3205 110.5879 105.6841 108.9645 110.6394 108.789 107.6902 111.7663 111.6249 106.1313 114.26 109.0828 107.4382 107.1994 109.7388 109.0373 115.0362 111.4841 110.0987 108.4363 104.7331 106.5187 110.2696 110.8029 114.496 107.0629 106.0993 107.7454 111.6982 110.7841 111.2778 107.0582 108.0602 107.7713 113.9484 109.5873 111.9834 104.4207 110.1662 106.1757 111.3278 111.2308 111.0465 109.2112 107.1402 106.6901 111.0997 111.3472 111.1967 107.2811 106.5131 109.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 7 7 7 6 6 6 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 14 14 14 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 3 5 14 2 12 13 3 16 17 1 12 13 1 5 14 1 5 14 1 5 14 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 15 10 11 15 10 11 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 64.9593 -169.1473 -53.4997 -29.8612 90.0799 -151.857 62.8798 -60.2614 -174.8789 -35.2329 -156.2231 85.4933 -34.9578 -156.2299 82.25 -154.6328 84.0952 -37.425 85.1647 -36.1074 -157.6275 -25.6147 95.7842 -145.5232 93.5714 -145.0297 -26.3371 -149.0658 -27.6669 91.0257 -75.6353 48.3478 166.343 164.7078 -71.3091 46.6861 47.6491 171.6321 -70.3727 -172.634 -54.2802 67.8201 -51.4558 66.898 -171.0018 66.8159 -174.8304 -52.7301 56.5088 179.345 -60.0399 178.5784 -58.5854 62.0297 -58.9717 63.8645 -175.5203 -61.4719 179.2719 59.3938 175.6935 56.4373 -63.4407 57.9151 -61.341 178.7809 79.1858 -164.2449 -46.6946 -157.9834 -41.4141 76.1362 -42.2343 74.335 -168.1146 53.8024 175.8517 -65.4878 178.0109 -59.9399 58.7207 -63.251 58.7983 177.4588 57.9622 177.4784 -60.4888 -66.8065 52.7096 174.7425 176.0548 -64.4291 57.6038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7247 LenP2D= 24587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.76D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00244 0.00269 0.00340 0.00364 0.00390 0.00451 0.00731 0.01572 0.01911 0.03682 0.03983 0.04168 0.04535 0.04719 0.04976 0.05107 0.05193 0.05246 0.05284 0.05321 0.05510 0.05530 0.05560 0.05591 0.05605 0.05642 0.05652 0.05689 0.05702 0.05718 0.05939 0.06935 0.07717 0.08880 0.09762 0.11446 0.11691 0.13121 0.14241 0.15055 0.15535 0.15777 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16041 0.16061 0.16100 0.16369 0.16497 0.17343 0.17635 0.18779 0.21736 0.22612 0.25079 0.27983 0.28376 0.28873 0.29203 0.29414 0.29667 0.30391 0.31919 0.32996 0.33778 0.33899 0.33947 0.33958 0.34041 0.34100 0.34121 0.34161 0.34172 0.34175 0.34183 0.34195 0.34208 0.34217 0.34220 0.34231 0.34284 0.34305 0.34845 0.34985 0.35152 0.35244 0.37472 0.38738 0.40122 RFO step: Lambda=-1.15238882D-07. 1 2 0.00087891 0.00000068 0.00000084 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.82021 2.79120 2.78378 2.80578 2.98332 2.95921 2.93047 2.92519 2.92833 2.10288 2.92735 2.92779 2.09445 2.09474 2.08528 2.89914 2.89886 2.08456 2.09060 2.09167 2.09258 2.08945 2.08593 2.08152 2.09005 2.09397 2.08456 2.08941 2.09243 2.08458 2.08518 2.08433 2.08498 2.08438 2.08544 1.97070 1.93071 1.85345 1.92064 1.98008 1.89380 1.86651 1.94441 1.88392 1.84327 1.89354 2.06930 1.87819 1.88994 1.92350 1.96984 1.87917 1.90732 1.88468 1.89712 1.94422 1.92256 1.83337 1.92227 1.93541 1.90398 1.89792 1.96039 1.84191 1.84405 1.94409 1.97616 1.96136 1.92272 1.92729 1.88674 1.88068 1.88264 1.92151 1.93419 1.96184 1.88166 1.87233 1.88946 1.93622 1.92649 1.93162 1.89990 1.88821 1.87993 1.97433 1.91262 1.93567 1.87631 1.88566 1.87575 1.92136 1.91538 1.93469 1.90427 1.90195 1.88557 1.93155 1.91948 1.92016 1.90056 1.88671 1.90483 1.24147 -2.81199 -0.78898 -0.64395 1.39068 -2.73145 1.23345 -0.90505 -2.95316 -0.55516 -2.66304 1.46746 -0.53076 -2.62322 1.50967 -2.57709 1.61364 -0.53666 1.51440 -0.57806 -2.72835 -0.59344 1.54522 -2.62869 1.47073 -2.67380 -0.56453 -2.71306 -0.57440 1.53487 -1.00905 1.09593 -3.10950 -3.03011 -0.92514 1.15263 1.20280 -2.97541 -0.89765 -2.95657 -0.87645 1.24043 -0.91905 1.16107 -3.00524 1.14767 -3.05540 -0.93852 0.95751 3.09529 -1.09415 3.07079 -1.07462 1.01912 -1.06796 1.06982 -3.11962 -0.97968 -3.08716 1.11650 3.12937 1.02188 -1.05764 1.06857 -1.03891 -3.11843 1.12659 -3.06330 -0.99522 -3.00979 -0.91650 1.15159 -0.95681 1.13649 -3.07861 1.13934 -3.04768 -0.96631 -3.07718 -0.98101 1.10036 -0.94494 1.15123 -3.05059 1.07741 -3.10513 -1.00644 -0.97932 1.12133 -3.06317 -3.05471 -0.95406 1.14462 -0.00009 -0.00008 -0.00002 0.00007 0.00004 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00019 -0.00014 -0.00011 -0.00008 0.00007 -0.00003 -0.00003 -0.00005 0.00005 -0.00003 -0.00009 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00014 -0.00003 -0.00005 0.00005 -0.00012 -0.00003 -0.00019 -0.00007 0.00005 0.00012 0.00010 -0.00003 0.00004 0.00006 -0.00004 -0.00009 0.00006 -0.00002 0.00004 -0.00010 0.00001 0.00009 -0.00002 0.00005 -0.00006 0.00007 0.00002 -0.00004 -0.00003 -0.00011 0.00007 0.00004 0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00009 0.00007 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00011 0.00003 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0.00015 0.00006 0.00006 0.00012 -0.00015 0.00003 -0.00001 -0.00007 -0.00002 -0.00003 0.00017 -0.00018 0.00000 0.00006 -0.00011 0.00026 -0.00022 0.00014 -0.00003 -0.00004 0.00007 0.00017 -0.00020 -0.00003 0.00002 -0.00002 0.00008 -0.00013 -0.00003 0.00025 -0.00024 0.00007 -0.00007 0.00004 -0.00005 -0.00001 0.00001 0.00009 -0.00004 0.00003 -0.00017 0.00003 0.00003 0.00013 -0.00002 -0.00008 -0.00008 0.00010 0.00009 -0.00001 0.00019 0.00027 0.00030 -0.00021 -0.00046 -0.00029 -0.00018 -0.00034 -0.00024 0.00011 0.00026 0.00030 -0.00008 -0.00018 -0.00006 -0.00009 -0.00019 -0.00007 0.00007 -0.00003 0.00009 0.00010 0.00031 0.00025 0.00034 0.00056 0.00049 0.00012 0.00034 0.00028 -0.00173 -0.00144 -0.00146 -0.00175 -0.00146 -0.00148 -0.00180 -0.00151 -0.00154 -0.00116 -0.00105 -0.00110 -0.00116 -0.00106 -0.00111 -0.00127 -0.00116 -0.00121 -0.00020 -0.00036 -0.00043 -0.00018 -0.00034 -0.00040 -0.00033 -0.00049 -0.00056 -0.00170 -0.00197 -0.00196 -0.00139 -0.00166 -0.00165 -0.00154 -0.00182 -0.00180 0.00149 0.00146 0.00156 0.00137 0.00133 0.00144 0.00157 0.00154 0.00165 0.00020 0.00023 0.00030 0.00005 0.00008 0.00015 -0.00004 -0.00001 0.00006 0.00026 0.00032 0.00020 0.00018 0.00024 0.00013 0.00037 0.00044 0.00032 2.81983 2.79080 2.78368 2.80596 2.98351 2.95922 2.93046 2.92519 2.92852 2.10281 2.92733 2.92780 2.09435 2.09475 2.08527 2.89922 2.89887 2.08447 2.09055 2.09161 2.09254 2.08944 2.08595 2.08144 2.08999 2.09396 2.08462 2.08932 2.09242 2.08455 2.08512 2.08430 2.08492 2.08433 2.08542 1.97082 1.93068 1.85338 1.92092 1.98001 1.89372 1.86671 1.94417 1.88386 1.84336 1.89364 2.06935 1.87808 1.88989 1.92355 1.96957 1.87921 1.90732 1.88483 1.89718 1.94428 1.92268 1.83322 1.92231 1.93540 1.90392 1.89790 1.96036 1.84207 1.84387 1.94409 1.97622 1.96125 1.92298 1.92707 1.88688 1.88065 1.88260 1.92157 1.93436 1.96164 1.88162 1.87235 1.88944 1.93630 1.92636 1.93159 1.90015 1.88797 1.88000 1.97426 1.91265 1.93562 1.87631 1.88567 1.87584 1.92132 1.91541 1.93452 1.90430 1.90198 1.88570 1.93154 1.91940 1.92008 1.90066 1.88680 1.90481 1.24167 -2.81171 -0.78867 -0.64416 1.39022 -2.73174 1.23327 -0.90539 -2.95341 -0.55505 -2.66278 1.46777 -0.53084 -2.62340 1.50961 -2.57718 1.61344 -0.53673 1.51447 -0.57809 -2.72826 -0.59334 1.54553 -2.62845 1.47107 -2.67324 -0.56403 -2.71294 -0.57406 1.53515 -1.01078 1.09449 -3.11096 -3.03186 -0.92660 1.15114 1.20100 -2.97692 -0.89918 -2.95772 -0.87750 1.23933 -0.92021 1.16001 -3.00634 1.14640 -3.05657 -0.93974 0.95731 3.09493 -1.09458 3.07060 -1.07496 1.01872 -1.06830 1.06933 -3.12018 -0.98137 -3.08913 1.11455 3.12798 1.02022 -1.05929 1.06703 -1.04072 -3.12023 1.12808 -3.06184 -0.99366 -3.00843 -0.91516 1.15303 -0.95523 1.13803 -3.07697 1.13954 -3.04746 -0.96602 -3.07712 -0.98093 1.10051 -0.94498 1.15121 -3.05053 1.07767 -3.10481 -1.00624 -0.97914 1.12158 -3.06304 -3.05434 -0.95363 1.14494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.004572 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 6 7 4 6 8 9 5 14 10 11 15 16 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4924 1.477 1.4731 1.4848 1.5787 1.5659 1.5507 1.5479 1.5496 1.1128 1.5491 1.5493 1.1083 1.1085 1.1035 1.5342 1.534 1.1031 1.1063 1.1069 1.1073 1.1057 1.1038 1.1015 1.106 1.1081 1.1031 1.1057 1.1073 1.1031 1.1034 1.103 1.1033 1.103 1.1036 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 4 6 4 4 4 6 6 8 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 16 1 1 1 2 2 12 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 6 8 9 8 9 9 3 5 14 5 14 14 10 11 15 11 15 15 3 16 17 16 17 17 2 12 13 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.9131 110.6214 106.1949 110.0448 113.4504 108.5068 106.9433 111.4067 107.9408 105.6118 108.492 118.5622 107.6121 108.2855 110.2084 112.8635 107.6685 109.2816 107.9841 108.6971 111.3959 110.1544 105.0442 110.1382 110.8908 109.0901 108.7428 112.3219 105.5334 105.6562 111.3883 113.2254 112.3776 110.1638 110.4257 108.102 107.755 107.8673 110.0943 110.8212 112.4054 107.811 107.2764 108.2581 110.9373 110.3799 110.6738 108.8564 108.1862 107.7118 113.1208 109.5848 110.9055 107.5049 108.0401 107.4724 110.0856 109.7431 110.8495 109.1069 108.9739 108.0353 110.6697 109.9781 110.0169 108.8939 108.1003 109.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 7 7 7 6 6 6 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 14 14 14 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 3 5 14 2 12 13 3 16 17 1 12 13 1 5 14 1 5 14 1 5 14 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 15 10 11 15 10 11 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 71.131 -161.115 -45.205 -36.8954 79.68 -156.5006 70.6715 -51.8554 -169.2038 -31.8083 -152.5808 84.0794 -30.4105 -150.2995 86.4977 -147.6564 92.4545 -30.7482 86.7686 -33.1205 -156.3232 -34.0016 88.5346 -150.6131 84.2664 -153.1974 -32.3451 -155.4468 -32.9106 87.9417 -57.8142 62.7921 -178.1609 -173.6127 -53.0064 66.0406 68.9155 -170.4782 -51.4313 -169.3987 -50.2169 71.0713 -52.6574 66.5244 -172.1874 65.7566 -175.0616 -53.7734 54.8612 177.3469 -62.6903 175.9431 -61.5713 58.3915 -61.1897 61.296 -178.7412 -56.1314 -176.8812 63.971 179.2995 58.5497 -60.5981 61.2248 -59.525 -178.6728 64.5487 -175.5143 -57.0219 -172.4484 -52.5113 65.9811 -54.821 65.1161 -176.3916 65.2792 -174.6193 -55.3656 -176.3092 -56.2077 63.046 -54.141 65.9605 -174.7859 61.7311 -177.9106 -57.6649 -56.1106 64.2476 -175.5067 -175.0219 -54.6637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412802 0.000000 2.436007 2.447851 0.000000 1.431885 2.649393 1.557072 0.000000 2.387180 4.162647 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4.094954 2.837411 3.689491 4.050277 0.000000 3.681115 2.057086 2.214100 3.441478 4.817818 1.103484 3.344488 2.583483 2.992752 5.965598 5.422461 4.440338 4.005711 3.716396 4.974237 1.801815 0.000000 4.238839 4.143793 2.219035 2.817360 3.288227 3.513693 4.803718 1.103102 2.913654 4.580070 2.733626 5.341507 6.119197 2.751677 3.848216 4.354517 3.670859 0.000000 3.899427 2.895419 2.193493 2.825996 3.973590 2.707110 3.887165 1.106296 3.513223 5.028539 3.975385 4.274093 5.238472 2.413695 4.637275 3.784056 2.678188 1.788597 0.000000 4.608680 3.753220 2.197268 3.534355 4.442897 2.820425 4.832529 1.106862 2.747528 5.824485 4.288370 5.634629 5.920768 3.641773 4.752344 3.648906 2.469021 1.785118 1.788974 0.000000 4.142756 4.115220 2.190931 3.560395 4.137925 2.668815 4.752195 2.855675 1.107348 5.612701 4.456475 6.051635 5.321942 4.351515 3.803778 2.627792 2.772393 3.362201 3.803435 2.598658 0.000000 3.017167 3.964230 2.198961 2.801966 3.059240 2.797453 4.007220 3.522852 1.105688 4.353994 3.852159 5.352228 4.428072 3.861492 2.420412 2.419661 3.495412 3.887189 4.364729 3.796675 1.788236 0.000000 3.933269 4.671861 2.217458 2.987336 2.919265 3.492155 4.966174 2.794457 1.103829 4.448118 2.910804 6.055287 5.784660 3.806699 2.568016 3.629906 3.931201 2.717819 3.850132 3.005579 1.780638 1.790459 0.000000 2.423383 4.679829 4.254624 2.765152 2.198280 4.906274 3.559335 5.275440 4.766009 1.101492 3.497049 3.718917 4.275644 3.095595 2.519191 4.978426 5.969756 5.259534 5.443683 6.269719 5.827679 4.400347 4.911290 0.000000 3.813665 5.959211 4.860747 3.507020 2.194587 5.930581 5.094005 5.604603 5.114109 1.106008 2.759268 5.239394 5.955555 3.792704 2.501962 6.095313 6.912099 5.233376 5.932547 6.586627 6.220639 4.894704 4.857790 1.795555 0.000000 3.252619 4.954721 4.341435 2.827520 2.199892 5.266465 4.174340 4.850083 5.123439 1.108080 2.781477 3.930213 5.322012 2.597278 3.095332 5.686270 6.184260 4.578797 4.861964 5.936767 6.184453 5.134628 5.063200 1.789694 1.787957 0.000000 4.257326 5.275163 3.003596 2.915975 2.226979 4.568070 5.379779 2.985747 2.938646 3.511174 1.103104 5.988292 6.543900 3.279116 2.523751 5.035501 5.099282 2.208593 3.771180 3.641158 3.772068 3.524775 2.158263 4.380306 3.752246 3.833692 0.000000 4.604415 6.182350 4.271802 3.528485 2.184335 5.746911 5.882778 4.497395 4.283707 2.698366 1.105669 6.246126 6.998757 3.797719 2.538436 6.113988 6.474114 3.747292 5.070187 5.313282 5.267931 4.512746 3.581896 3.725631 2.464919 3.030532 1.781309 0.000000 4.159958 5.177776 3.554772 2.825870 2.202435 4.965483 5.114343 3.362227 4.153547 2.829908 1.107266 5.253563 6.473123 2.611974 3.102959 5.618053 5.573579 2.586455 3.650619 4.311041 5.064941 4.663489 3.697268 3.836608 3.185689 2.631197 1.788684 1.784295 0.000000 2.806581 3.380321 4.840605 3.713750 4.529890 4.540524 2.175519 5.658091 5.997498 4.027489 5.754312 1.103111 2.772990 3.423324 5.090515 4.786280 5.397444 6.122174 5.241365 6.568100 6.757569 5.810164 6.614418 3.378069 5.005062 3.809182 6.448766 6.423960 5.632430 0.000000 3.444074 2.606888 4.741695 4.101182 5.341565 4.054040 2.171381 5.282509 6.090324 5.262275 6.391664 1.103430 2.860484 3.638616 5.952151 4.496385 4.608726 5.958354 4.629918 6.025776 6.621338 6.113728 6.841893 4.814864 6.335587 4.966856 6.877651 7.258165 6.145260 1.797574 0.000000 2.741762 2.680916 3.890703 2.898311 3.944666 3.828014 2.185114 4.290285 5.297711 3.812449 4.819120 1.102978 3.514693 2.161713 4.762269 4.465787 4.527326 4.702991 3.693604 5.239202 6.020788 5.444978 5.818840 3.644052 4.882890 3.346861 5.417744 5.650651 4.460039 1.795720 1.785421 0.000000 2.660286 2.731537 3.933713 3.883017 4.925628 2.902455 2.182969 5.275981 4.374176 5.361470 6.303474 3.513707 1.103324 4.464181 4.771908 2.210795 3.675062 6.097238 5.356839 5.699187 4.696910 3.838237 5.370326 4.696949 6.249857 5.844729 6.472327 7.081479 6.701724 3.809638 3.828181 4.349455 0.000000 3.371615 2.784688 4.860489 4.588004 5.790028 3.709599 2.173935 5.925274 5.714539 5.940523 7.135066 2.775105 1.103004 4.768035 5.927106 3.463751 4.321400 6.782231 5.663194 6.432403 6.060254 5.374960 6.686563 5.219148 6.928642 6.132999 7.446043 7.962411 7.286281 3.039020 2.631232 3.811850 1.795019 0.000000 2.616390 3.444271 4.767972 4.091705 4.890251 4.083378 2.174851 6.073601 5.398736 4.783411 6.388546 2.861502 1.103565 4.483250 4.885509 3.681959 5.002292 6.729167 6.015269 6.743066 5.989208 4.819980 6.227491 3.882562 5.636094 5.164963 6.844958 7.032921 6.694087 2.630033 3.313499 3.829985 1.786546 1.797949 0.000000 1.0057980 0.6809916 0.5096182 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7234 LenP2D= 24444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.88D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.634593330430 -581.756750882207 -0.122157551777 -582.010624836545 -0.253873954338 -582.011505797593 -0.000880961048 -582.014477436939 -0.002971639346 -582.014542314282 -0.000064877343 -582.014547209001 -0.000004894719 -582.014634748064 -0.000087539063 -582.014634934548 -0.000000186484 -582.014635023093 -0.000000088545 -582.014635090339 -0.000000067246 -582.014635092073 -0.000000001733 -582.014635092219 -0.000000000146 -582.014635092232 -0.000000000013 -582.014635092219 0.000000000013 -582.014635092 15 5.798516748043e+02 -3.262337096655e+03 1.147336340680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700105. IVT= 112580 IEndB= 112580 NGot= 2818572288 MDV= 2702551784 LenX= 2702551784 LenY= 2702521067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88947689e-01 -2.02304286e-01 -1.04865489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003553285 0.003995319 -0.025015502 -0.006602832 -0.001908444 0.026261444 0.020653270 -0.010916816 0.001606127 0.011825752 -0.007506394 -0.000008112 0.002432557 0.002912425 -0.001249341 0.007372210 -0.006608172 -0.009733774 -0.038998300 0.026890628 -0.001106881 -0.005984490 -0.011921819 0.006311142 -0.007129038 -0.000849309 -0.005941993 -0.001841018 0.007190186 -0.000163984 0.014042924 0.011097671 -0.000392974 0.001231224 -0.000807844 0.010633474 0.000894623 -0.001761892 -0.010410594 0.001808227 -0.002044214 0.011133670 -0.001542780 -0.005545676 -0.006413812 0.001338935 0.000020905 -0.011683098 -0.000003298 -0.002595614 0.005858937 0.005784272 0.004863414 -0.001375817 -0.002225648 0.002786389 0.006117875 -0.003042538 -0.007116455 -0.000542665 -0.002099208 -0.006864952 -0.000057199 -0.002854325 0.003284282 -0.005483636 0.007325859 0.002998761 0.002182103 -0.005664593 0.000286231 -0.001447477 0.006548500 0.002433855 -0.001293044 -0.000901028 0.002174845 0.007585778 -0.000275359 -0.008957040 -0.000391358 0.004066031 0.006328686 -0.000832669 -0.001113472 -0.002352856 0.005871097 -0.000976521 0.002732923 -0.005116413 -0.005279103 -0.001809031 0.000550675 0.005202066 -0.001379426 0.004800704 0.003144836 -0.004380062 -0.004773059 -0.003399398 -0.000079861 0.004861430 -0.000185053 0.005409361 -0.000341053 0.038998300 0.008036317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.032594201266 -582.032616549807 -0.000022348541 -582.032616094526 0.000000455282 -582.032616731501 -0.000000636975 -582.032616739594 -0.000000008093 -582.032616742511 -0.000000002917 -582.032616742585 -0.000000000074 -582.032616742597 -0.000000000012 -582.032616743 8 5.789841384623e+02 -3.232583001728e+03 1.133123319311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700105. IVT= 112580 IEndB= 112580 NGot= 2818572288 MDV= 2702551784 LenX= 2702551784 LenY= 2702521067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756372 -18.754787 -9.995318 -9.941107 -9.933338 -9.912323 -9.900079 -9.882614 -9.882446 -9.881368 -9.881102 -9.879787 -9.871470 -0.960136 -0.890272 -0.751144 -0.707369 -0.690315 -0.628911 -0.617471 -0.608487 -0.599214 -0.596867 -0.522053 -0.501606 -0.464517 -0.456187 -0.428590 -0.417722 -0.404081 -0.389273 -0.376012 -0.369033 -0.365446 -0.351355 -0.346534 -0.343531 -0.337965 -0.333075 -0.330628 -0.322535 -0.318322 -0.312411 -0.307003 -0.294396 -0.289238 -0.282458 -0.278489 -0.275464 -0.238400 -0.216298 -0.193568 0.062316 0.062698 0.076741 0.092843 0.100998 0.108656 0.112068 0.120362 0.120550 0.124339 0.129488 0.130959 0.134669 0.140327 0.147334 0.151308 0.156657 0.165865 0.168383 0.173153 0.177085 0.181634 0.184396 0.190061 0.193619 0.201227 0.207996 0.209665 0.217929 0.225094 0.231458 0.237130 0.241734 0.249635 0.267648 0.273929 0.285554 0.293815 0.298569 0.303663 0.317635 0.326742 0.327324 0.335895 0.350046 0.359390 0.369390 0.371744 0.380264 0.394929 0.400165 0.405471 0.420697 0.424221 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85930 0.94060 0.94819 0.94233 1.28112 1.18288 0.17108 0.46339 0.39126 1.13242 0.85931 0.94590 0.92297 1.22953 0.98780 1.18708 0.42293 0.19428 0.39279 1.17441 0.81394 0.72949 0.46875 0.85368 0.84764 0.85840 -0.02462 -0.00203 -0.09908 1.17452 0.81387 0.74007 0.60177 0.76952 0.86359 0.88481 0.01292 0.03740 0.14477 1.17433 0.81411 0.72464 0.57000 0.84699 0.85943 0.90682 0.03878 0.00699 0.14274 1.17444 0.81402 0.74168 0.65660 0.82408 0.86145 0.88976 0.08133 0.17611 0.20320 1.17469 0.81379 0.76931 0.40947 0.77892 0.75043 0.88240 -0.01064 0.01012 0.00668 1.17425 0.81424 0.72300 0.72518 0.91958 0.90371 0.88417 0.24198 0.22432 0.17566 1.17424 0.81426 0.72231 0.72557 0.91115 0.91318 0.88476 0.22815 0.23622 0.17589 1.17426 0.81428 0.72378 0.70520 0.93043 0.85757 0.91425 0.23373 0.14120 0.22347 1.17426 0.81431 0.72388 0.70134 0.87889 0.92016 0.90383 0.17525 0.22589 0.20838 1.17422 0.81427 0.72776 0.68857 0.92866 0.90528 0.89078 0.23015 0.18847 0.16815 1.17422 0.81426 0.72738 0.69277 0.89778 0.93073 0.89538 0.18638 0.22827 0.17481 0.51646 0.30004 0.51691 0.26742 0.51620 0.27905 0.51657 0.26162 0.51445 0.24705 0.50963 0.25567 0.51085 0.27969 0.51071 0.27594 0.51006 0.25860 0.51314 0.26907 0.50886 0.23820 0.51150 0.28272 0.51043 0.29559 0.51504 0.26959 0.51081 0.27250 0.51008 0.28164 0.50869 0.27821 0.50758 0.26224 0.51048 0.26539 0.51020 0.26396 0.50866 0.27512 0.50784 0.26705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.312557 -0.274991 0.379434 -0.043252 -0.084839 -0.422661 0.414846 -0.786099 -0.785735 -0.718166 -0.726184 -0.716315 -0.721985 0.183503 0.215663 0.204752 0.221805 0.238502 0.234700 0.209464 0.213349 0.231333 0.217788 0.252937 0.205786 0.193988 0.215368 0.216687 0.208280 0.213100 0.230185 0.224135 0.225844 0.216226 0.225108 0.00000 3.24146943e-01 -8.85271101e-02 -6.88295694e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8239 -0.2250 -0.1749 0.8718 -81.1319 -81.3365 -83.5710 -2.4581 1.5715 2.7268 0.8813 0.6766 -1.5579 -2.4581 1.5715 2.7268 -19.2490 -10.7973 1.6591 -6.5478 11.4350 -5.4570 -4.9796 1.8824 -1.7997 -4.1156 -1815.4600 -1160.3300 -474.0463 3.1317 -14.2365 13.0069 -13.6548 -2.1917 -3.2377 -504.1964 -390.3466 -281.5031 -1.3813 0.0238 8.1892 0 -582.0326167 7.823E-9 3.257E-5 0.6552007,0.503043,-1.1582436,-1.827569,1.1683734,2.0273169 C01 [X(C11H22O2)] 0.3241469 -0.0885271 -0.0688296 @ -0.000003714 -0.000098575 0.000088641 -0.000001450 -0.000088254 0.000036759 0.000023857 -0.000027118 0.000018404 -0.000101932 0.000084150 -0.000023064 0.000042914 0.000063470 -0.000046426 -0.000010307 0.000025672 -0.000009038 0.000072611 0.000108330 -0.000119636 -0.000000107 -0.000005316 0.000015405 -0.000003339 -0.000006037 -0.000017117 0.000008476 0.000027541 -0.000020626 0.000006843 0.000035758 0.000023120 -0.000014481 -0.000013663 0.000052982 -0.000010177 -0.000034912 -0.000030455 0.000002686 -0.000025310 -0.000012655 -0.000001462 -0.000002788 0.000035430 0.000007109 -0.000006784 -0.000015461 0.000000837 0.000007507 -0.000009046 -0.000023760 -0.000022209 -0.000012538 0.000008663 -0.000017637 -0.000006035 -0.000009987 0.000007485 -0.000024557 0.000018723 0.000022113 -0.000012963 0.000011130 0.000002066 -0.000009765 0.000016100 0.000021581 0.000016751 0.000005773 -0.000002366 0.000039948 -0.000000385 -0.000018792 0.000039055 -0.000030487 0.000001004 0.000015247 0.000006933 -0.000013991 -0.000006549 -0.000018588 -0.000006294 0.000024092 -0.000017158 -0.000009030 0.000010353 -0.000008145 -0.000014419 -0.000002184 -0.000000945 -0.000006302 -0.000019420 -0.000004555 -0.000017653 -0.000014689 0.000008905 0.000014089 0.000003103 0.000016872 0.000008585 -0.000009494 0.000002544 0.000008099 0.000002426 164.11649999999997 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000112457 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25324.inp" -scrdir="/scratch/" chk=000112457-Freq.chk nprocshared=8 mem=21GB #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 000112457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000047 0.016809 0.005574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.847097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.4429165730 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407380 0.000000 2.484156 2.511046 0.000000 1.492393 2.683684 1.578703 0.000000 2.423479 4.213566 2.689398 1.549606 0.000000 2.592487 1.473111 1.565948 2.514657 3.907285 0.000000 1.477038 1.484755 3.050692 2.474936 3.754099 2.432115 0.000000 3.773293 3.221459 1.550737 2.564238 3.503326 2.529544 4.097605 0.000000 3.294121 3.780720 1.547946 2.614085 3.041269 2.502231 4.150993 2.559919 0.000000 2.820624 4.890610 4.014978 2.541529 1.549086 4.975276 4.034142 4.801861 4.515798 0.000000 3.836962 5.167759 3.243902 2.582111 1.549320 4.731584 5.015435 3.418590 3.475088 2.526876 0.000000 2.501317 2.405735 4.087036 3.190361 4.311225 3.680170 1.534158 4.775858 5.382850 4.167578 5.429764 0.000000 2.397579 2.493776 4.113021 3.727710 4.815198 3.178651 1.534010 5.343076 4.857744 5.001687 6.218681 2.561828 0.000000 2.125800 2.690063 2.189455 1.112795 2.172937 2.953667 2.607643 2.564918 3.508348 2.770010 2.821186 2.794831 4.082798 0.000000 2.649827 4.598041 2.911480 2.161532 1.108333 4.043459 4.099415 3.982370 2.713739 2.165241 2.174792 4.930052 4.873034 3.075485 0.000000 2.657737 2.126985 2.208211 3.000479 4.188922 1.108490 2.623417 3.454029 2.538108 5.209812 5.198731 4.094953 2.837411 3.689491 4.050276 0.000000 3.681116 2.057087 2.214100 3.441478 4.817818 1.103485 3.344489 2.583482 2.992752 5.965598 5.422460 4.440338 4.005712 3.716397 4.974237 1.801815 0.000000 4.238840 4.143793 2.219035 2.817360 3.288226 3.513693 4.803717 1.103102 2.913655 4.580070 2.733625 5.341506 6.119197 2.751677 3.848215 4.354516 3.670859 0.000000 3.899427 2.895419 2.193492 2.825996 3.973590 2.707110 3.887165 1.106295 3.513223 5.028540 3.975383 4.274093 5.238472 2.413695 4.637273 3.784056 2.678188 1.788596 0.000000 4.608680 3.753220 2.197267 3.534355 4.442896 2.820425 4.832528 1.106862 2.747528 5.824485 4.288369 5.634628 5.920768 3.641773 4.752343 3.648905 2.469020 1.785118 1.788974 0.000000 4.142756 4.115221 2.190931 3.560396 4.137926 2.668815 4.752196 2.855676 1.107348 5.612702 4.456475 6.051635 5.321942 4.351516 3.803778 2.627792 2.772392 3.362202 3.803434 2.598658 0.000000 3.017166 3.964230 2.198960 2.801965 3.059240 2.797453 4.007220 3.522852 1.105688 4.353994 3.852158 5.352227 4.428072 3.861492 2.420412 2.419660 3.495412 3.887189 4.364728 3.796674 1.788237 0.000000 3.933269 4.671862 2.217458 2.987336 2.919265 3.492156 4.966175 2.794457 1.103830 4.448117 2.910803 6.055287 5.784661 3.806699 2.568016 3.629906 3.931201 2.717819 3.850131 3.005579 1.780639 1.790459 0.000000 2.423382 4.679829 4.254625 2.765152 2.198280 4.906274 3.559334 5.275439 4.766009 1.101492 3.497049 3.718917 4.275644 3.095595 2.519192 4.978425 5.969757 5.259534 5.443682 6.269719 5.827679 4.400347 4.911290 0.000000 3.813664 5.959211 4.860747 3.507019 2.194587 5.930581 5.094004 5.604603 5.114108 1.106008 2.759269 5.239394 5.955555 3.792704 2.501962 6.095312 6.912099 5.233376 5.932546 6.586626 6.220639 4.894704 4.857789 1.795555 0.000000 3.252619 4.954721 4.341436 2.827520 2.199892 5.266465 4.174339 4.850082 5.123440 1.108081 2.781477 3.930212 5.322013 2.597277 3.095332 5.686270 6.184261 4.578797 4.861964 5.936766 6.184454 5.134628 5.063200 1.789694 1.787957 0.000000 4.257327 5.275163 3.003596 2.915975 2.226979 4.568070 5.379779 2.985747 2.938646 3.511175 1.103104 5.988292 6.543901 3.279116 2.523750 5.035500 5.099283 2.208593 3.771180 3.641158 3.772068 3.524774 2.158263 4.380306 3.752246 3.833693 0.000000 4.604415 6.182350 4.271802 3.528485 2.184336 5.746911 5.882778 4.497395 4.283707 2.698366 1.105669 6.246126 6.998758 3.797718 2.538436 6.113988 6.474114 3.747291 5.070186 5.313281 5.267931 4.512746 3.581895 3.725632 2.464920 3.030532 1.781309 0.000000 4.159958 5.177775 3.554772 2.825870 2.202434 4.965482 5.114342 3.362227 4.153547 2.829909 1.107266 5.253562 6.473124 2.611973 3.102959 5.618053 5.573579 2.586455 3.650619 4.311040 5.064941 4.663489 3.697268 3.836608 3.185690 2.631197 1.788684 1.784295 0.000000 2.806581 3.380321 4.840606 3.713750 4.529890 4.540523 2.175518 5.658090 5.997498 4.027490 5.754311 1.103112 2.772991 3.423325 5.090515 4.786280 5.397444 6.122174 5.241365 6.568100 6.757570 5.810163 6.614418 3.378069 5.005062 3.809182 6.448766 6.423960 5.632430 0.000000 3.444075 2.606888 4.741695 4.101183 5.341565 4.054040 2.171381 5.282509 6.090324 5.262276 6.391664 1.103430 2.860484 3.638616 5.952152 4.496385 4.608727 5.958355 4.629919 6.025776 6.621338 6.113728 6.841893 4.814864 6.335587 4.966856 6.877652 7.258165 6.145260 1.797574 0.000000 2.741762 2.680915 3.890704 2.898312 3.944665 3.828014 2.185114 4.290285 5.297712 3.812449 4.819120 1.102978 3.514693 2.161713 4.762269 4.465787 4.527326 4.702991 3.693604 5.239202 6.020788 5.444978 5.818840 3.644052 4.882890 3.346860 5.417745 5.650651 4.460039 1.795720 1.785421 0.000000 2.660287 2.731537 3.933713 3.883018 4.925628 2.902455 2.182969 5.275982 4.374177 5.361470 6.303474 3.513706 1.103324 4.464181 4.771908 2.210795 3.675063 6.097239 5.356839 5.699187 4.696911 3.838238 5.370327 4.696949 6.249857 5.844729 6.472327 7.081480 6.701724 3.809637 3.828181 4.349455 0.000000 3.371615 2.784688 4.860489 4.588004 5.790027 3.709599 2.173935 5.925274 5.714538 5.940523 7.135066 2.775105 1.103003 4.768035 5.927105 3.463751 4.321401 6.782231 5.663194 6.432403 6.060254 5.374960 6.686563 5.219148 6.928641 6.132999 7.446043 7.962411 7.286280 3.039020 2.631232 3.811850 1.795018 0.000000 2.616390 3.444271 4.767972 4.091704 4.890251 4.083377 2.174851 6.073600 5.398736 4.783411 6.388546 2.861502 1.103565 4.483250 4.885508 3.681959 5.002292 6.729167 6.015268 6.743065 5.989208 4.819980 6.227491 3.882562 5.636094 5.164963 6.844958 7.032921 6.694087 2.630033 3.313499 3.829985 1.786545 1.797948 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,8,9,12,13,6,5,4,3,7,2,1/E:(1,2)(3,4)(5,6)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s1s2;s3;s3;s5;s5;s7;s7;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0057979 0.6809916 0.5096182 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= 7503 NPrTT= 36924 LenC2= 7234 LenP2D= 24444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.88D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.675188861364 -581.788140594321 -0.112951732957 -582.025932849002 -0.237792254680 -582.028399580216 -0.002466731215 -582.032588711339 -0.004189131123 -582.032697389034 -0.000108677695 -582.032701098442 -0.000003709408 -582.032626486380 0.000074612062 -582.032626581171 -0.000000094792 -582.032626738440 -0.000000157268 -582.032626794206 -0.000000055767 -582.032626798643 -0.000000004437 -582.032626798841 -0.000000000198 -582.032626798820 0.000000000020 -582.032626798845 -0.000000000025 -582.032626799 15 5.789840922975e+02 -3.232582966018e+03 1.133123330348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699705. IVT= 112180 IEndB= 112180 NGot= 2818572288 MDV= 2702552184 LenX= 2702552184 LenY= 2702521467 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597626. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.08D+02 2.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 9.55D+00 3.71D-01. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.62D-02 1.35D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 2.46D-06 1.04D-04. 43 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 8.57D-11 9.65D-07. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 4.35D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 466 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.699 -3.768 127.428 1.059 1.407 108.455 199.374 -4.034 195.494 -2.018 -2.074 186.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.300S Wed Aug 9 05:05:40 2017 -18.75637 -18.75479 -9.99532 -9.94111 -9.93334 -9.91232 -9.90008 -9.88262 -9.88245 -9.88137 -9.88110 -9.87979 -9.87147 -0.96014 -0.89027 -0.75114 -0.70737 -0.69032 -0.62891 -0.61747 -0.60849 -0.59921 -0.59687 -0.52205 -0.50161 -0.46452 -0.45619 -0.42859 -0.41773 -0.40408 -0.38927 -0.37601 -0.36903 -0.36544 -0.35136 -0.34653 -0.34353 -0.33796 -0.33307 -0.33063 -0.32253 -0.31832 -0.31241 -0.30700 -0.29440 -0.28924 -0.28246 -0.27849 -0.27547 -0.23840 -0.21630 -0.19357 0.06231 0.06270 0.07674 0.09285 0.10099 0.10865 0.11207 0.12036 0.12055 0.12434 0.12949 0.13096 0.13467 0.14032 0.14733 0.15131 0.15667 0.16587 0.16838 0.17316 0.17709 0.18163 0.18440 0.19006 0.19362 0.20123 0.20800 0.20967 0.21793 0.22509 0.23146 0.23713 0.24174 0.24963 0.26765 0.27393 0.28556 0.29382 0.29857 0.30367 0.31763 0.32674 0.32733 0.33590 0.35003 0.35939 0.36939 0.37174 0.38026 0.39493 0.40017 0.40548 0.42070 0.42422 0.43174 0.43455 0.44645 0.48575 0.49148 0.51592 0.53038 0.54077 0.55633 0.56464 0.57959 0.65018 0.68601 0.70327 0.79049 0.81527 0.83615 0.87035 0.88212 0.88950 0.91982 0.93020 0.93781 0.96988 0.98397 1.00147 1.01052 1.02863 1.03908 1.05268 1.07156 1.08255 1.08790 1.10278 1.12122 1.13093 1.14177 1.14517 1.15460 1.17043 1.17429 1.19977 1.21038 1.22616 1.23842 1.27864 1.29107 1.30949 1.32659 1.33951 1.35050 1.45208 1.56036 1.68513 1.88175 22.44279 22.50583 22.56046 22.61786 22.62498 22.63187 22.65490 22.66215 22.66661 22.70167 22.72751 41.54607 41.61498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.312552 -0.274975 0.379488 -0.043122 -0.085110 -0.422684 0.414722 -0.786104 -0.785720 -0.718062 -0.726097 -0.716303 -0.721946 0.183496 0.215697 0.204748 0.221794 0.238498 0.234705 0.209462 0.213344 0.231330 0.217796 0.252922 0.205768 0.193956 0.215371 0.216682 0.208263 0.213105 0.230198 0.224124 0.225843 0.216241 0.225119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.312552 -0.274975 0.379488 0.140374 0.130588 0.003858 0.414722 -0.103439 -0.123251 -0.065416 -0.085780 -0.048876 -0.054742 0.00000 3.26812464e-01 -7.81109807e-02 -6.89904874e-02 1.36698840e+02 -3.76761200e+00 1.27427662e+02 1.05864235e+00 1.40736790e+00 1.08455000e+02 -16.0365 -7.8360 -0.0007 -0.0006 -0.0005 17.3345 50.2469 94.9118 122.2641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8254 94.8818 122.2616 155.4988 166.4174 186.7894 202.7468 211.6148 218.8061 232.9979 254.2474 267.3788 272.2705 294.6141 308.4640 333.3075 360.3699 361.8894 397.9545 410.2224 430.1040 468.9834 485.8436 513.6084 540.4532 633.3908 715.7932 761.1535 792.4864 854.4153 893.2252 903.8211 912.4888 921.0561 925.8751 935.5607 945.1282 958.7709 971.2959 975.8321 988.9661 1015.9237 1018.4007 1114.6449 1135.8795 1147.9370 1179.2322 1188.2439 1208.4148 1210.9703 1219.4809 1247.0293 1264.2779 1285.9377 1306.1357 1330.5760 1346.2092 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