Gaussian 09 GINC-KIMIK2035 CBGUSER 000244291 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10837.inp" -scrdir="/scratch/" chk=000244291.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244291 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 36 3 9 25 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 26 27 11 28 29 12 30 31 13 32 33 34 35 1.4447 0.9737 1.4934 1.4947 1.0246 1.5454 1.5486 1.1205 1.5333 1.1056 1.1072 1.5337 1.1045 1.1055 1.5352 1.1061 1.107 1.5354 1.1071 1.106 1.1056 1.1068 1.5377 1.1128 1.1114 1.5335 1.1067 1.1097 1.5313 1.1075 1.1079 1.5289 1.109 1.1092 1.1035 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 2 10 10 26 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 1 1 1 12 12 34 1 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 13 13 13 13 13 13 36 9 25 25 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 110.1683 113.3805 110.5195 110.0606 107.4187 113.6296 107.8559 110.2774 108.7207 108.8114 110.6561 110.3725 109.4052 110.0598 110.42 105.8184 110.6438 110.2151 110.0614 109.9296 109.7432 106.15 111.3741 109.7359 109.8545 109.9356 109.825 105.9728 111.3483 109.8115 109.8354 109.7471 109.9047 106.0558 111.2356 109.9803 109.6941 109.9572 109.7267 106.1169 109.0095 107.8285 113.1696 109.8865 110.147 106.727 111.089 110.3252 109.3699 110.1356 110.2312 105.544 111.0696 109.9407 109.7417 109.9653 109.9605 106.0396 111.3805 110.9107 110.9648 109.3119 109.1424 104.9159 104.1916 108.9914 108.5616 112.4415 112.4668 109.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 9 9 9 25 25 25 3 3 3 25 25 25 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 34 35 4 5 14 4 5 14 10 26 27 10 26 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 35 176.125 55.8961 -63.8271 167.7173 -70.0251 50.6863 -68.1698 54.0878 174.7992 -179.6051 -60.3481 57.459 56.0327 175.2897 -66.9032 -178.6081 59.3174 -56.7292 57.0759 -64.9986 178.9548 -62.1442 175.7813 59.7348 -177.6985 60.5057 -56.2398 -57.0361 -178.8319 64.4226 62.1288 -59.6669 -176.4125 -56.4073 -178.3726 65.4995 65.8504 -56.1149 -172.2428 -177.6881 60.3465 -55.7813 56.276 -65.4856 178.2533 178.2395 56.4779 -59.7833 -65.3703 172.8681 56.6069 55.3616 177.4292 -66.2199 177.2112 -60.7212 55.6297 -66.5623 55.5053 171.8562 -55.3144 -177.3953 66.2482 66.4846 -55.5964 -171.9529 -177.2515 60.6675 -55.689 175.6093 -61.9586 53.7084 57.6409 -179.927 -64.26 -59.6637 62.7684 178.4354 179.0049 57.0655 -59.1965 56.4631 -65.4763 178.2616 -59.5973 178.4633 62.2012 179.1313 57.141 -59.0573 -58.9435 179.0661 62.8678 57.4605 -64.5298 179.2719 177.3432 -64.777 59.9633 -59.7457 58.1341 -177.1256 54.481 172.3608 -62.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6728 LenP2D= 21916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.72D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00247 0.00297 0.00335 0.00362 0.00457 0.00469 0.00491 0.00573 0.00909 0.01536 0.01820 0.01879 0.03366 0.03487 0.03526 0.03614 0.03821 0.03857 0.04123 0.04449 0.04636 0.04762 0.04776 0.04818 0.04820 0.04873 0.05279 0.05363 0.05389 0.05477 0.05634 0.05946 0.06179 0.06579 0.08015 0.08066 0.08115 0.08133 0.08163 0.08271 0.08331 0.08385 0.08415 0.08664 0.08974 0.11069 0.11930 0.12036 0.12160 0.12173 0.12193 0.12331 0.12544 0.13437 0.14115 0.15988 0.16757 0.17531 0.20313 0.21137 0.21805 0.21910 0.22145 0.23131 0.24765 0.26456 0.26896 0.27770 0.27968 0.28687 0.28937 0.28995 0.29351 0.29474 0.29732 0.31671 0.31873 0.32301 0.32477 0.32645 0.32699 0.32800 0.32845 0.32889 0.32909 0.32925 0.32937 0.32952 0.33015 0.33036 0.33053 0.33071 0.33109 0.33199 0.33261 0.33310 0.33473 0.33586 0.43370 0.45723 0.52626 RFO step: Lambda=-5.45221654D-08. 1 2 3 0.00978275 0.00006242 0.00000000 0.00004980 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.78637 1.87153 2.80378 2.79433 1.94849 2.92280 2.94615 2.10124 2.92442 2.10165 2.08969 2.92619 2.09293 2.10077 2.92528 2.09266 2.09749 2.92285 2.09814 2.09307 2.09294 2.09753 2.91453 2.09591 2.11557 2.91975 2.09963 2.09168 2.92012 2.09894 2.09881 2.89224 2.09212 2.09298 2.10272 2.10270 1.90986 2.04362 1.94031 1.94554 1.90627 2.00628 1.86286 1.92055 1.88424 1.87908 1.95635 1.89655 1.89941 1.90521 1.93679 1.86699 1.95036 1.92286 1.89126 1.92137 1.90813 1.86770 1.94819 1.91847 1.90384 1.92596 1.90341 1.86174 1.94016 1.90593 1.92317 1.90435 1.92658 1.86180 1.93662 1.92410 1.90599 1.92573 1.90468 1.86515 1.93479 1.87833 1.98518 1.90973 1.89624 1.85700 1.97243 1.90539 1.89666 1.90295 1.92604 1.85671 1.96516 1.90716 1.90712 1.91236 1.91313 1.85568 1.96711 1.92038 1.91916 1.89597 1.89354 1.86459 1.86896 1.93286 1.93265 1.92098 1.91956 1.88911 3.13638 1.04176 -1.05403 3.02625 -1.08877 0.99337 -0.99292 1.17526 -3.02579 -2.97634 -0.88851 1.16401 1.04529 3.13312 -1.09756 -3.10877 1.06730 -0.95984 0.95672 -1.15040 3.10564 -1.08954 3.08653 1.05938 -3.12763 1.01378 -1.02415 -0.96701 -3.10879 1.13647 1.08246 -1.05932 -3.09725 -0.96414 -3.10720 1.14042 1.13795 -1.00510 -3.04066 -3.09184 1.04830 -0.98727 0.98116 -1.12087 3.12278 3.12378 1.02176 -1.01778 -1.11245 3.06871 1.02917 0.95636 3.09512 -1.14388 3.09513 -1.04930 0.99488 -1.14846 0.99030 3.03448 -0.96545 -3.10326 1.13557 1.13751 -1.00031 -3.04465 -3.10510 1.04027 -1.00407 -3.08787 -0.96701 1.05123 1.12639 -3.03593 -1.01769 -0.89431 1.22655 -3.03840 -3.13376 1.02019 -1.00358 1.02720 -1.10204 -3.12581 -1.00609 -3.13533 1.12409 -3.11861 1.04557 -1.00358 -0.99232 -3.11133 1.12270 1.03780 -1.08121 -3.13036 3.13917 -1.04181 1.03803 -1.01120 1.09100 -3.11234 1.00962 3.11182 -1.09152 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00010 0.00001 0.00000 0.00008 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00008 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00004 -0.00004 0.00000 0.00006 -0.00054 0.00013 0.00025 0.00072 -0.00018 -0.00026 -0.00010 -0.00027 0.00004 -0.00037 0.00032 0.00003 0.00009 -0.00002 -0.00002 0.00002 0.00001 -0.00008 0.00002 0.00004 -0.00001 0.00004 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0.00071 -0.00744 -0.00719 -0.00678 -0.00729 -0.00704 -0.00663 -0.00708 -0.00683 -0.00642 -0.00339 -0.00359 -0.00354 -0.00368 -0.00387 -0.00382 -0.00403 -0.00423 -0.00418 -0.00528 -0.00512 -0.00529 -0.00495 -0.00480 -0.00496 -0.00491 -0.00475 -0.00492 -0.00124 -0.00124 -0.00125 -0.00133 -0.00134 -0.00134 -0.00127 -0.00128 -0.00128 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00004 -0.00003 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00052 -0.00054 -0.00056 -0.00004 -0.00002 -0.00005 -0.00020 -0.00018 -0.00021 0.00003 -0.00004 -0.00004 0.00020 0.00013 0.00013 0.00017 0.00015 0.00014 0.00014 0.00011 0.00011 0.00014 0.00012 0.00011 -0.00018 -0.00019 -0.00021 -0.00013 -0.00014 -0.00016 -0.00012 -0.00014 -0.00015 -0.00002 -0.00008 -0.00007 0.00000 -0.00005 -0.00005 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00007 -0.00008 -0.00011 -0.00003 -0.00004 -0.00006 -0.00002 -0.00003 -0.00006 0.00009 0.00009 0.00011 0.00009 0.00009 0.00011 0.00009 0.00009 0.00011 -0.00019 -0.00017 -0.00016 -0.00010 -0.00008 -0.00007 -0.00013 -0.00011 -0.00010 0.00029 0.00027 0.00028 0.00027 0.00024 0.00026 0.00026 0.00023 0.00025 -0.00005 -0.00004 -0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00009 -0.00005 -0.00004 -0.00008 -0.00004 -0.00003 -0.00009 -0.00006 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00012 -0.00002 -0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00004 0.00003 0.00002 0.00001 0.00003 -0.00006 0.00002 0.00001 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00004 -0.00004 0.00000 0.00006 -0.00064 0.00009 0.00022 0.00076 -0.00016 -0.00031 -0.00011 -0.00025 0.00004 -0.00042 0.00035 0.00001 0.00012 -0.00001 -0.00002 -0.00001 0.00004 -0.00008 0.00003 0.00003 -0.00001 0.00005 0.00011 -0.00014 0.00000 -0.00005 0.00002 0.00013 -0.00016 0.00003 0.00009 -0.00003 -0.00006 0.00016 -0.00004 -0.00003 -0.00008 0.00010 -0.00011 0.00048 -0.00026 0.00011 -0.00033 -0.00007 0.00003 -0.00047 0.00034 -0.00015 0.00026 -0.00021 0.00027 0.00026 0.00017 -0.00044 -0.00006 -0.00001 0.00007 -0.00015 0.00007 0.00010 -0.00009 0.00001 0.00007 -0.00002 0.00012 -0.00004 -0.00018 0.00003 0.00008 -0.00164 -0.00148 -0.00164 -0.00591 -0.00557 -0.00583 -0.00609 -0.00575 -0.00602 -0.00238 -0.00267 -0.00274 -0.00213 -0.00242 -0.00249 0.00118 0.00106 0.00089 0.00092 0.00081 0.00063 0.00107 0.00096 0.00079 -0.00134 -0.00140 -0.00137 -0.00054 -0.00060 -0.00057 -0.00088 -0.00094 -0.00091 -0.00055 -0.00066 -0.00068 -0.00030 -0.00042 -0.00043 -0.00026 -0.00038 -0.00039 -0.00041 -0.00050 -0.00035 -0.00035 -0.00044 -0.00029 -0.00032 -0.00041 -0.00026 -0.00023 -0.00026 -0.00044 -0.00005 -0.00008 -0.00025 -0.00005 -0.00008 -0.00026 0.00079 0.00079 0.00092 0.00073 0.00074 0.00086 0.00069 0.00069 0.00082 -0.00763 -0.00736 -0.00694 -0.00739 -0.00713 -0.00670 -0.00721 -0.00694 -0.00652 -0.00310 -0.00332 -0.00325 -0.00341 -0.00363 -0.00356 -0.00377 -0.00400 -0.00393 -0.00533 -0.00516 -0.00535 -0.00498 -0.00481 -0.00500 -0.00494 -0.00477 -0.00495 -0.00133 -0.00130 -0.00129 -0.00141 -0.00138 -0.00137 -0.00137 -0.00133 -0.00133 2.78637 1.87151 2.80377 2.79436 1.94848 2.92269 2.94614 2.10123 2.92449 2.10164 2.08969 2.92619 2.09295 2.10079 2.92529 2.09267 2.09754 2.92281 2.09817 2.09309 2.09295 2.09756 2.91447 2.09593 2.11559 2.91981 2.09959 2.09170 2.92012 2.09893 2.09881 2.89231 2.09213 2.09293 2.10268 2.10270 1.90991 2.04299 1.94040 1.94576 1.90702 2.00612 1.86255 1.92044 1.88399 1.87912 1.95593 1.89690 1.89942 1.90532 1.93678 1.86697 1.95035 1.92289 1.89118 1.92140 1.90816 1.86769 1.94824 1.91858 1.90370 1.92597 1.90336 1.86176 1.94029 1.90577 1.92319 1.90444 1.92655 1.86173 1.93678 1.92406 1.90597 1.92564 1.90478 1.86504 1.93527 1.87807 1.98529 1.90939 1.89618 1.85703 1.97196 1.90573 1.89651 1.90322 1.92583 1.85699 1.96541 1.90733 1.90668 1.91231 1.91312 1.85575 1.96696 1.92044 1.91926 1.89589 1.89355 1.86466 1.86895 1.93298 1.93261 1.92081 1.91959 1.88919 3.13474 1.04028 -1.05567 3.02034 -1.09433 0.98755 -0.99901 1.16950 -3.03180 -2.97871 -0.89117 1.16127 1.04316 3.13070 -1.10004 -3.10759 1.06837 -0.95895 0.95764 -1.14959 3.10628 -1.08846 3.08749 1.06017 -3.12897 1.01238 -1.02552 -0.96755 -3.10939 1.13590 1.08157 -1.06026 -3.09816 -0.96469 -3.10786 1.13975 1.13765 -1.00552 -3.04109 -3.09209 1.04792 -0.98766 0.98074 -1.12137 3.12243 3.12343 1.02131 -1.01807 -1.11277 3.06830 1.02891 0.95613 3.09486 -1.14432 3.09508 -1.04938 0.99463 -1.14851 0.99022 3.03423 -0.96466 -3.10247 1.13649 1.13824 -0.99957 -3.04379 -3.10441 1.04096 -1.00325 -3.09550 -0.97438 1.04429 1.11900 -3.04306 -1.02439 -0.90152 1.21960 -3.04491 -3.13686 1.01687 -1.00683 1.02379 -1.10567 -3.12937 -1.00987 -3.13932 1.12016 -3.12394 1.04040 -1.00893 -0.99730 -3.11614 1.11771 1.03286 -1.08598 -3.13532 3.13784 -1.04311 1.03674 -1.01261 1.08963 -3.11371 1.00825 3.11049 -1.09284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.046349 0.009786 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.297311e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 36 3 9 25 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 26 27 11 28 29 12 30 31 13 32 33 34 35 1.4745 0.9904 1.4837 1.4787 1.0311 1.5467 1.559 1.1119 1.5475 1.1121 1.1058 1.5485 1.1075 1.1117 1.548 1.1074 1.1099 1.5467 1.1103 1.1076 1.1075 1.11 1.5423 1.1091 1.1195 1.5451 1.1111 1.1069 1.5453 1.1107 1.1106 1.5305 1.1071 1.1076 1.1127 1.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 2 10 10 26 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 1 1 1 12 12 34 1 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 13 13 13 13 13 13 36 9 25 25 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 109.4266 117.0909 111.1717 111.4715 109.221 114.9516 106.734 110.0395 107.9592 107.6634 112.0904 108.6645 108.828 109.1604 110.97 106.9705 111.7474 110.1715 108.3615 110.0864 109.3276 107.0113 111.6232 109.9202 109.0822 110.3496 109.0575 106.6698 111.1631 109.2017 110.1892 109.1112 110.385 106.6732 110.9602 110.2429 109.2054 110.336 109.13 106.8652 110.8551 107.6206 113.7426 109.4193 108.6468 106.3981 113.012 109.171 108.6704 109.0312 110.3541 106.3819 112.5952 109.2722 109.2697 109.5703 109.6143 106.3228 112.7071 110.0294 109.9596 108.6312 108.4918 106.833 107.0838 110.7447 110.7328 110.0643 109.9825 108.2382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 36 36 36 9 9 9 25 25 25 3 3 3 25 25 25 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 34 35 4 5 14 4 5 14 10 26 27 10 26 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 179.7014 59.6884 -60.3915 173.3911 -62.3818 56.9161 -56.8898 67.3372 -173.3648 -170.5315 -50.9076 66.6926 59.8906 179.5145 -62.8853 -178.1192 61.152 -54.995 54.816 -65.9129 177.9401 -62.4259 176.8452 60.6982 -179.2 58.0851 -58.6796 -55.4056 -178.1204 65.1148 62.0202 -60.6947 -177.4594 -55.2414 -178.0293 65.3415 65.2 -57.5879 -174.2171 -177.1492 60.063 -56.5663 56.2161 -64.221 178.9219 178.9795 58.5424 -58.3148 -63.7387 175.8243 58.9671 54.7954 177.3372 -65.5396 177.3376 -60.1205 57.0026 -65.802 56.7399 173.863 -55.3161 -177.8039 65.0637 65.1744 -57.3134 -174.4459 -177.9089 59.6032 -57.5292 -176.9219 -55.4057 60.231 64.5376 -173.9462 -58.3095 -51.2402 70.2759 -174.0873 -179.551 58.4529 -57.5006 58.854 -63.1422 -179.0956 -57.645 -179.6411 64.4054 -178.6833 59.9065 -57.5011 -56.8559 -178.2662 64.3262 59.4613 -61.9489 -179.3565 179.8613 -59.6913 59.4749 -57.9375 62.5099 -178.3239 57.847 178.2944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.340401 0.000000 8.671515 1.493387 0.000000 9.756732 2.449536 1.545405 0.000000 9.178927 2.545998 1.548555 2.538713 0.000000 11.130520 3.820226 2.532008 1.533302 2.963598 0.000000 10.629273 3.883364 2.534752 2.964306 1.533711 2.534107 0.000000 11.531765 4.344284 2.967508 2.534486 2.534589 1.535191 1.535378 0.000000 6.215116 1.494735 2.497215 3.808994 3.145547 5.012994 4.531193 5.365151 0.000000 4.872412 2.469061 3.831130 4.901487 4.514378 6.270580 5.974124 6.712094 1.537745 0.000000 3.734392 3.835932 5.026091 6.255173 5.543969 7.525920 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|36 H 1S|2S 1.13232 0.85952 0.94378 0.90482 0.96700 1.35725 1.13031 0.19072 0.53467 0.42366 1.15943 0.83083 0.83589 0.81298 0.90544 1.15201 0.96631 0.10385 0.33886 0.18698 1.17440 0.81412 0.73016 0.55335 0.80364 0.88663 0.88320 -0.01949 0.12211 0.09373 1.17429 0.81416 0.72354 0.62355 0.86778 0.91644 0.87840 0.08207 0.21608 0.15132 1.17429 0.81420 0.72426 0.61138 0.87876 0.87956 0.90731 0.11379 0.13778 0.18770 1.17428 0.81425 0.72315 0.61490 0.87805 0.88050 0.90528 0.10999 0.13056 0.16911 1.17428 0.81424 0.72300 0.62000 0.86267 0.91339 0.88699 0.06800 0.18307 0.15344 1.17429 0.81427 0.72413 0.61420 0.89548 0.87870 0.88788 0.14838 0.11574 0.13627 1.17435 0.81421 0.73055 0.63007 0.83322 0.93206 0.85653 0.04310 0.24151 0.12934 1.17429 0.81419 0.72438 0.61607 0.86043 0.92310 0.87925 0.06216 0.19311 0.14591 1.17427 0.81426 0.72294 0.61050 0.86721 0.91622 0.88234 0.06164 0.18410 0.14109 1.17428 0.81421 0.72651 0.60313 0.86026 0.92999 0.87798 0.04340 0.20929 0.12407 1.17442 0.81420 0.74693 0.60724 0.77423 0.94942 0.86342 0.06084 0.23961 0.12834 0.51382 0.28785 0.51501 0.29915 0.51296 0.26580 0.51761 0.27628 0.51457 0.29744 0.51631 0.28530 0.51470 0.29053 0.51447 0.29156 0.51591 0.28737 0.51638 0.28528 0.51464 0.29467 0.51106 0.26391 0.51486 0.28261 0.51753 0.30439 0.51502 0.29900 0.51075 0.26984 0.51486 0.29554 0.51444 0.29466 0.51126 0.27252 0.51082 0.27333 0.52016 0.28773 0.52003 0.28807 0.49968 0.16252 0.2567 -0.7945 -2.2841 2.4319 -78.9217 -83.5224 -82.2084 -1.4236 12.7648 -2.0287 2.6291 -1.9716 -0.6575 -1.4236 12.7648 -2.0287 -61.3056 -20.3464 1.5566 -0.8685 0.1737 -86.4685 -3.8789 -9.1132 -2.3121 -6.6636 -6485.7742 -338.5819 -380.2216 -166.6748 491.6248 -164.4809 -72.3961 -113.8191 -76.5330 -1266.9958 -1237.2328 -114.2374 1.9251 -36.7500 -51.7919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.473540 0.000000 8.820737 1.483694 0.000000 9.900057 2.470734 1.546681 0.000000 9.380915 2.565843 1.559037 2.544679 0.000000 11.303607 3.857964 2.566587 1.547536 2.978601 0.000000 10.847314 3.918882 2.572414 2.982814 1.548475 2.549812 0.000000 11.736879 4.390630 3.010181 2.560602 2.553314 1.547990 1.546708 0.000000 6.344842 1.478698 2.527083 3.846406 3.151004 5.083685 4.575740 5.418238 0.000000 4.987122 2.487780 3.858277 4.929371 4.606996 6.323103 6.071985 6.801097 1.542300 0.000000 3.819842 3.872965 5.095841 6.330192 5.602739 7.636633 7.040245 7.977154 2.574691 1.545067 0.000000 2.417117 5.058278 6.407129 7.491700 7.022426 8.888374 8.492451 9.334043 3.951938 2.570942 1.545263 0.000000 1.474484 6.391318 7.654068 8.849089 8.116706 10.185718 9.550922 10.529139 5.135105 3.937828 2.560506 1.530506 0.000000 8.906590 2.094698 1.111927 2.165448 2.172319 2.806989 2.804099 3.372848 2.733739 4.087210 5.180256 6.529889 7.700500 0.000000 9.974837 2.713966 2.174873 1.112147 2.816710 2.182088 3.394558 2.841043 4.142896 5.077638 6.520182 7.595508 8.986381 3.081672 0.000000 9.739704 2.664137 2.172328 1.105818 3.499635 2.200584 3.985704 3.524780 4.039945 4.887987 6.344811 7.372015 8.783997 2.485362 1.782590 0.000000 8.832656 2.828504 2.201827 3.509586 1.107530 3.989727 2.191431 3.514111 2.850839 4.333894 5.060057 6.550668 7.494393 2.513139 3.824512 4.345406 0.000000 9.451504 2.806081 2.181362 2.807864 1.111677 3.373919 2.184734 2.822518 3.490186 4.761676 5.800466 7.125863 8.250713 3.084889 2.622205 3.810853 1.784056 0.000000 12.077292 4.654704 3.521757 2.188366 3.981694 1.107388 3.513156 2.194270 5.986880 7.112912 8.501095 9.671789 11.026942 3.815884 2.501703 2.542101 5.035095 4.195019 0.000000 11.425418 4.178364 2.847841 2.179438 3.397713 1.109945 2.830968 2.179515 5.247284 6.517384 7.751665 9.031329 10.279175 2.634289 3.094222 2.508250 4.234615 4.064805 1.778611 0.000000 10.944409 4.226596 2.842919 3.387743 2.182068 2.826290 1.110288 2.179344 4.724204 6.252852 7.128564 8.614623 9.612894 2.619414 4.070886 4.211181 2.511072 3.098294 3.838595 2.654643 0.000000 11.344182 4.745971 3.532665 3.991969 2.192806 3.514078 1.107605 2.193754 5.244034 6.733439 7.574324 9.048024 10.013076 3.812983 4.227198 5.037212 2.523465 2.518052 4.360709 3.840021 1.779100 0.000000 12.760257 5.441170 4.014221 3.520425 3.516264 2.193014 2.193075 1.107535 6.421051 7.837498 8.975815 10.361018 11.526166 4.194470 3.851106 4.367744 4.359062 3.836033 2.539297 2.499061 2.503977 2.536869 0.000000 11.876991 4.598142 3.421872 2.843730 2.829569 2.181452 2.179350 1.109968 5.692291 6.981787 8.195475 9.492744 10.715115 4.060681 2.673093 3.856079 3.833417 2.644743 2.504617 3.092594 3.092125 2.506279 1.781003 0.000000 7.545305 1.031099 2.090349 2.667928 2.862561 4.128192 4.260069 4.571929 2.089472 2.719438 4.145685 5.177506 6.556037 2.971261 2.468455 2.931807 3.239997 2.686699 4.784993 4.676662 4.789088 4.985480 5.670465 4.529176 0.000000 6.584753 2.099901 2.702214 4.090754 3.395692 5.139775 4.597447 5.531003 1.109107 2.178593 2.857100 4.275554 5.317051 2.437773 4.643542 4.204673 2.988392 4.028716 6.104178 5.066463 4.479289 5.315717 6.432478 6.004990 2.978404 0.000000 6.486871 2.184697 2.917270 4.333255 2.953464 5.434519 4.409612 5.452911 1.119513 2.176262 2.744092 4.202190 5.188245 3.239775 4.511411 4.761189 2.366829 3.165470 6.389628 5.677249 4.650247 4.860654 6.438204 5.642447 2.529064 1.784514 0.000000 5.092345 2.699344 4.150119 5.030488 4.807605 6.501145 6.330219 6.936509 2.176841 1.111074 2.177448 2.800699 4.217546 4.634015 4.933384 5.031352 4.657054 4.705234 7.198302 6.867837 6.689265 6.939334 8.019359 6.942351 2.490751 3.091690 2.570189 0.000000 5.114237 2.727890 4.074540 4.943341 5.122728 6.357895 6.494701 7.069535 2.167219 1.106871 2.191363 2.810177 4.245639 4.162996 5.187239 4.655745 4.991566 5.369554 7.067330 6.459849 6.589118 7.281256 8.081105 7.321483 3.064237 2.484613 3.085570 1.775770 0.000000 4.129141 4.154594 5.267177 6.585589 5.463349 7.828755 6.906876 7.956704 2.807163 2.180307 1.110710 2.184339 2.786318 5.453180 6.692429 6.776595 4.794365 5.561250 8.734275 8.017571 7.070086 7.289260 8.948173 8.103526 4.321171 3.215402 2.512210 2.525546 3.102729 0.000000 4.143708 4.181337 5.214304 6.530256 5.745191 7.719721 7.060224 8.079659 2.799617 2.180225 1.110642 2.184857 2.807383 5.062887 6.894261 6.515538 5.117451 6.138111 8.638351 7.678921 6.975602 7.615891 9.009631 8.438711 4.685786 2.631254 3.031913 3.094374 2.551550 1.777809 0.000000 2.624381 5.212215 6.568500 7.536029 7.397248 8.945895 8.824703 9.562380 4.256228 2.823044 2.187554 1.107100 2.156565 6.600188 7.708775 7.255949 7.023038 7.576266 9.674233 9.018244 8.882051 9.486452 10.576177 9.779850 5.404199 4.450979 4.754856 3.159161 2.609421 3.102764 2.535829 0.000000 2.621646 5.169123 6.592058 7.560325 7.166947 9.018821 8.689827 9.440972 4.247257 2.803216 2.186998 1.107555 2.155088 6.888715 7.502717 7.465054 6.782928 7.101218 9.735985 9.288999 8.946000 9.216202 10.507118 9.472744 5.065793 4.810421 4.433622 2.575261 3.126114 2.550245 3.103020 1.778344 0.000000 2.138807 6.616067 7.768689 9.028842 8.250640 10.284898 9.601590 10.643823 5.283561 4.255153 2.813268 2.179241 1.112711 7.657372 9.296132 8.942815 7.567005 8.525484 11.169866 10.261172 9.535925 10.079740 11.589767 10.938591 6.942211 5.231744 5.376991 4.781047 4.468697 3.132857 2.601875 2.513005 3.084464 0.000000 2.138650 6.578140 7.785279 9.045687 8.038356 10.345521 9.472494 10.529644 5.272882 4.238709 2.810270 2.178184 1.112699 7.907360 9.119841 9.111981 7.338205 8.096692 11.220328 10.499544 9.592901 9.818796 11.522196 10.657299 6.674876 5.541803 5.087828 4.408598 4.790190 2.575834 3.162176 3.084628 2.510094 1.803110 0.000000 0.990370 8.331581 9.640306 10.775989 10.129545 12.150771 11.576193 12.532889 7.134794 5.848565 4.568189 3.289929 2.031334 9.690829 10.869843 10.644748 9.513136 10.217049 12.955597 12.247860 11.643244 12.027045 13.540867 12.688111 8.429332 7.317560 7.198592 5.992372 6.019313 4.756113 4.774691 3.537623 3.537344 2.409427 2.413528 0.000000 3.1234113 0.1783393 0.1719396 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= 169 169 169 169 169 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6681 LenP2D= 21759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.86D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 169 169 169 169 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.802608350226 -561.894762781305 -0.092154431078 -562.149241615473 -0.254478834169 -562.152229735775 -0.002988120302 -562.156283295994 -0.004053560218 -562.156336067810 -0.000052771817 -562.156344711789 -0.000008643979 -562.156445969784 -0.000101257995 -562.156446273242 -0.000000303458 -562.156446285522 -0.000000012280 -562.156446330056 -0.000000044534 -562.156446331071 -0.000000001015 -562.156446331145 -0.000000000074 -562.156446331141 0.000000000004 -562.156446331 14 5.594363737831e+02 -2.907887603372e+03 9.862921760221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00989853e-01 -3.12566913e-01 -8.98639818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 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 1 -0.010499240 -0.001920664 0.018579293 -0.002521841 0.006431893 -0.019956327 -0.005196755 0.000273465 0.013742051 -0.001409920 0.007792042 -0.004080818 -0.002380693 0.002298086 -0.005654477 0.006799070 0.003164059 0.005874492 0.004412944 -0.006585259 -0.004562055 0.006897778 0.000065234 -0.002151666 0.003531185 0.006343567 0.013192869 0.003012130 0.004124911 -0.005343755 -0.000242709 -0.000692080 0.004056750 -0.001307402 0.000192085 -0.005740976 -0.000381113 -0.000777089 0.008391562 -0.000464767 -0.004078954 0.005253327 -0.000367683 -0.004255642 0.000515410 -0.001543465 -0.000748333 -0.001556085 -0.001414566 -0.000347827 -0.001859375 0.000348259 -0.000159713 0.004447722 0.001339408 0.000612128 0.000807403 -0.001078244 0.000392051 -0.002028592 -0.000468767 0.002052292 -0.000577810 0.000824505 -0.001250650 -0.001003622 0.001602742 0.000112281 -0.000789782 -0.001243689 -0.001209490 0.001590504 0.000913057 -0.004473902 0.004967286 -0.000257340 -0.001616044 0.002478381 -0.001521734 -0.003446856 -0.001613883 0.000384947 -0.003260849 -0.000268575 0.001510783 -0.000082473 -0.002466710 0.000222254 -0.001841896 -0.000383597 0.000380737 0.001533468 0.000016193 -0.000473055 0.001080917 -0.003334822 -0.000229158 -0.001249896 -0.003636354 0.006688611 0.004010111 -0.004907484 0.007591210 -0.001886230 -0.005220260 -0.013457480 -0.000594741 -0.006776217 0.019956327 0.004828116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -562.161288110840 -562.162068710837 -0.000780599997 -562.162071008634 -0.000002297797 -562.162071764633 -0.000000756000 -562.162060808596 0.000010956037 -562.162061143614 -0.000000335018 -562.162061125436 0.000000018178 -562.162061188244 -0.000000062808 -562.162061189261 -0.000000001017 -562.162061189381 -0.000000000119 -562.162061189390 -0.000000000010 -562.162061189 11 5.591190132103e+02 -2.894072550443e+03 9.795453508118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751607 -13.966370 -9.937583 -9.914515 -9.908905 -9.890023 -9.885678 -9.884544 -9.884524 -9.884200 -9.884056 -9.880966 -9.880644 -0.915853 -0.812118 -0.735865 -0.715684 -0.670391 -0.659188 -0.637289 -0.585261 -0.541017 -0.530176 -0.523246 -0.513452 -0.490206 -0.445809 -0.430344 -0.423341 -0.407072 -0.394828 -0.386891 -0.380938 -0.370980 -0.361887 -0.348659 -0.338213 -0.325196 -0.323875 -0.321832 -0.294502 -0.292989 -0.291388 -0.289588 -0.283816 -0.274476 -0.269937 -0.266903 -0.259505 -0.251454 -0.210795 -0.155503 0.041456 0.073504 0.088027 0.097044 0.097798 0.102912 0.108124 0.113876 0.116327 0.127970 0.134131 0.137798 0.144965 0.149961 0.155889 0.164044 0.166152 0.175883 0.182947 0.187343 0.192879 0.195683 0.198692 0.200937 0.202990 0.209174 0.212122 0.216610 0.219833 0.224855 0.234705 0.238114 0.244117 0.251921 0.260755 0.266033 0.285851 0.296969 0.301086 0.303654 0.308872 0.317412 0.319039 0.330639 0.338535 0.342804 0.357060 0.364750 0.372794 0.374236 0.392735 0.398124 0.425396 0.434573 0.440015 0.442380 0.465695 0.467870 0.476672 0.492687 0.495882 0.505337 0.525562 0.530094 0.540943 0.565407 0.642564 0.664075 0.676856 0.707283 0.739481 0.774605 0.788092 0.813143 0.836417 0.853685 0.878896 0.894004 0.924954 0.944852 0.962391 0.969425 0.981918 0.986409 0.995108 0.999965 1.014612 1.025738 1.042518 1.068453 1.079740 1.095846 1.115831 1.119743 1.135917 1.144415 1.153989 1.165575 1.172049 1.187280 1.198807 1.204833 1.227814 1.253207 1.290866 1.330812 1.405804 1.452200 1.463699 1.659758 1.662661 22.466259 22.502061 22.563014 22.600017 22.608623 22.623253 22.665218 22.673092 22.679540 22.684336 22.696490 31.565126 41.488893 29.119240 22.048180 15.960334 15.960021 15.959011 15.958567 15.958499 15.957295 15.958702 15.958384 15.957570 15.957508 15.957356 2.549809 1.695543 1.337922 1.397008 1.467214 1.401227 1.542395 1.586093 1.372643 1.462386 1.375094 1.213532 1.136202 1.610769 0.957855 0.938287 1.146535 1.108612 1.053834 0.980266 1.168282 1.199009 1.171246 1.289610 1.224200 1.281338 1.209248 1.476608 1.199481 1.132105 1.186814 1.300650 1.042160 1.411783 1.605780 1.345367 1.397996 2.169622 1.704314 1.422320 1.157410 1.064077 1.248913 1.176740 1.051185 0.952626 1.180524 1.059829 1.168000 1.116834 1.102237 0.917257 1.233777 1.505836 1.220038 1.245496 1.357672 1.278609 1.292749 1.193640 1.388503 1.364060 1.465391 1.339255 1.255997 1.496811 1.417276 1.227383 1.241632 1.328568 1.198832 1.530533 1.588032 1.523131 1.452494 1.781888 1.137365 1.177326 1.152701 1.269955 1.491560 1.776506 1.621628 1.426295 1.515782 1.490395 1.813107 1.630658 1.530041 1.469717 1.749217 2.015362 1.795579 2.353148 2.504409 2.347438 2.103411 2.398264 2.500364 2.410134 2.301061 2.243567 2.338444 2.138525 1.682731 2.327416 2.007104 2.151150 1.460434 1.795474 2.640760 2.338624 2.702356 2.669351 2.940747 2.947177 2.978582 3.128405 3.030275 3.082845 2.979438 2.858736 3.019246 3.059562 2.529720 3.048073 2.755094 2.670358 2.905202 2.602311 2.680898 2.609842 2.596264 2.637161 2.634988 2.562323 2.708183 2.713362 2.733604 2.742683 2.706121 2.700802 2.677606 2.818058 2.762872 2.967106 2.876422 2.910029 4.444755 3.791746 57.416921 57.415280 57.407528 57.410482 57.412299 57.403951 57.385249 57.359983 57.385060 57.377315 57.387416 80.071425 105.852119 5.591190132103D+02 PT1960.900S 2018-01-24T18:50:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H -0.444053 -0.292570 -0.041838 -0.447625 -0.429042 -0.400075 -0.399089 -0.389336 -0.384929 -0.392892 -0.374581 -0.363115 -0.358643 0.198327 0.185832 0.221241 0.206105 0.187995 0.198389 0.194771 0.193971 0.196714 0.198345 0.190686 0.225029 0.202528 0.178079 0.185985 0.219413 0.189600 0.190899 0.216221 0.215845 0.192119 0.191898 0.337796 0.00000 -9.89002 -9.88568 -9.88454 -9.88452 -9.88420 -9.88406 -9.88097 -9.88064 -0.91585 -0.81212 -0.73586 -0.71568 -0.67039 -0.65919 -0.63729 -0.58526 -0.54102 -0.53018 -0.52325 -0.51345 -0.49021 -0.44581 -0.43034 -0.42334 -0.40707 -0.39483 -0.38689 -0.38094 -0.37098 -0.36189 -0.34866 -0.33821 -0.32520 -0.32388 -0.32183 -0.29450 -0.29299 -0.29139 -0.28959 -0.28382 -0.27448 -0.26994 -0.26690 -0.25951 -0.25145 -0.21080 -0.15550 0.04146 0.07350 0.08803 0.09704 0.09780 0.10291 0.10812 0.11388 0.11633 0.12797 0.13413 0.13780 0.14496 0.14996 0.15589 0.16404 0.16615 0.17588 0.18295 0.18734 0.19288 0.19568 0.19869 0.20094 0.20299 0.20917 0.21212 0.21661 0.21983 0.22485 0.23470 0.23811 0.24412 0.25192 0.26075 0.26603 0.28585 0.29697 0.30109 0.30365 0.30887 0.31741 0.31904 0.33064 0.33853 0.34280 0.35706 0.36475 0.37279 0.37424 0.39273 0.39812 0.42540 0.43457 0.44001 0.44238 0.46570 0.46787 0.47667 0.49269 0.49588 0.50534 0.52556 0.53009 0.54094 0.56541 0.64256 0.66407 0.67686 0.70728 0.73948 0.77461 0.78809 0.81314 0.83642 0.85369 0.87890 0.89400 0.92495 0.94485 0.96239 0.96943 0.98192 0.98641 0.99511 0.99996 1.01461 1.02574 1.04252 1.06845 1.07974 1.09585 1.11583 1.11974 1.13592 1.14442 1.15399 1.16557 1.17205 1.18728 1.19881 1.20483 1.22781 1.25321 1.29087 1.33081 1.40580 1.45220 1.46370 1.65976 1.66266 22.46626 22.50206 22.56301 22.60002 22.60862 22.62325 22.66522 22.67309 22.67954 22.68434 22.69649 31.56513 41.48889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|36 H 1S|2S 1.13238 0.85948 0.94614 0.91826 0.95457 1.34027 1.13486 0.20584 0.52730 0.43334 1.15935 0.83095 0.82868 0.79249 0.91092 1.16861 0.96616 0.10223 0.35979 0.17920 1.17440 0.81414 0.73078 0.54392 0.79969 0.89190 0.88344 -0.01480 0.14235 0.08426 1.17430 0.81418 0.72290 0.63258 0.86422 0.91617 0.87527 0.08562 0.20421 0.15384 1.17432 0.81421 0.72353 0.62252 0.87233 0.87813 0.90191 0.10412 0.14458 0.17440 1.17431 0.81426 0.72288 0.62385 0.86974 0.88035 0.90165 0.10588 0.14129 0.15753 1.17431 0.81425 0.72254 0.62938 0.85686 0.91289 0.88164 0.06975 0.18350 0.14738 1.17431 0.81428 0.72373 0.62217 0.89301 0.87963 0.87822 0.14802 0.13180 0.11950 1.17434 0.81425 0.73024 0.62653 0.83277 0.93091 0.86143 0.03753 0.23706 0.13231 1.17430 0.81419 0.72466 0.61719 0.85410 0.92268 0.87801 0.05333 0.20014 0.14404 1.17430 0.81427 0.72251 0.61848 0.85807 0.91297 0.88248 0.06490 0.16646 0.14876 1.17428 0.81423 0.72651 0.60196 0.85403 0.92762 0.88369 0.03843 0.21185 0.12819 1.17444 0.81422 0.74353 0.61427 0.75699 0.94345 0.86935 0.05404 0.22461 0.14550 0.51733 0.28490 0.51273 0.31127 0.51320 0.26485 0.51647 0.27605 0.51213 0.31060 0.51518 0.28800 0.51338 0.29490 0.51306 0.29796 0.51479 0.28961 0.51522 0.28750 0.51338 0.29954 0.50651 0.26564 0.51611 0.28126 0.51465 0.31183 0.51300 0.30728 0.51211 0.27059 0.51333 0.30339 0.51323 0.30128 0.51177 0.27271 0.51174 0.27686 0.51578 0.29742 0.51583 0.29815 0.49105 0.16884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H -0.452443 -0.298368 -0.050072 -0.443294 -0.410053 -0.391741 -0.392479 -0.384674 -0.377379 -0.382646 -0.363218 -0.360792 -0.340414 0.197771 0.175995 0.221951 0.207484 0.177262 0.196818 0.191722 0.188973 0.195603 0.197283 0.187085 0.227850 0.202624 0.173517 0.179717 0.217298 0.183280 0.185495 0.215515 0.211404 0.186800 0.186018 0.340110 0.00000 2.14924558e-01 -5.23101478e-01 -8.31189574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5463 -1.3296 -2.1127 2.5553 -81.0957 -83.1534 -82.2500 3.5860 12.8788 -2.0027 1.0706 -0.9870 -0.0836 3.5860 12.8788 -2.0027 -37.2082 -23.0006 1.8066 -2.3904 -32.8193 -87.5843 -3.3263 -9.5629 -1.8094 -5.6977 -6832.2702 -308.5643 -403.6338 71.7334 514.9023 -147.3765 -76.3273 -109.1691 -84.0865 -1283.2304 -1280.0642 -114.5174 -0.2637 -37.3893 -49.3105 0 -562.1620612 9.677E-9 6.145E-6 0.7959766,-0.7338052,-0.0621713,2.6660772,9.5751016,-1.4889254 C01 [X(C11H23N1O1)] 0.2149246 -0.5231015 -0.8311896 @ -0.000004556 -0.000015266 0.000005538 0.000000158 -0.000002221 0.000000089 -0.000002253 -0.000011257 -0.000005372 0.000006059 -0.000001523 -0.000003338 0.000008911 0.000002602 0.000006111 -0.000004771 -0.000010841 -0.000008498 -0.000005307 -0.000000830 0.000001466 -0.000005545 0.000007136 0.000007439 -0.000002839 -0.000003957 -0.000001624 0.000002290 -0.000007205 0.000009097 0.000001647 0.000006933 -0.000007454 0.000006105 -0.000003236 0.000016188 -0.000014706 0.000017280 -0.000018906 0.000001308 -0.000003547 0.000001486 0.000001172 -0.000003993 0.000001586 0.000002747 -0.000002607 0.000003524 -0.000005763 0.000003616 -0.000002653 -0.000003735 -0.000002404 -0.000007425 0.000004016 -0.000006549 -0.000000406 0.000002445 -0.000000714 0.000001253 -0.000001804 -0.000000622 -0.000005935 0.000000007 -0.000002219 -0.000007639 0.000000546 -0.000003294 -0.000003764 0.000002969 -0.000006085 -0.000003935 0.000002600 0.000001588 -0.000009192 -0.000000503 0.000001249 0.000005536 0.000002143 0.000002508 -0.000002041 -0.000001108 0.000002806 -0.000006283 0.000000210 0.000001558 0.000006255 0.000001661 0.000003270 -0.000000199 0.000000494 0.000005276 0.000007210 -0.000004976 0.000002086 0.000006900 -0.000000797 0.000000563 -0.000007898 0.000010223 0.000007118 0.000010699 -0.000000011 0.000004318 0.000007072 0.000000963 0.000018464 0.000005112 162.12379999999996 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244291 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11574.inp" -scrdir="/scratch/" chk=000244291-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244291 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000248 0.000071 0.095869 0.028889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.981920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2460928694 176 404 176 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.473540 0.000000 8.820737 1.483695 0.000000 9.900058 2.470734 1.546681 0.000000 9.380915 2.565844 1.559037 2.544679 0.000000 11.303608 3.857965 2.566586 1.547536 2.978601 0.000000 10.847314 3.918883 2.572414 2.982814 1.548475 2.549812 0.000000 11.736880 4.390631 3.010181 2.560602 2.553314 1.547990 1.546708 0.000000 6.344842 1.478698 2.527082 3.846406 3.151004 5.083685 4.575740 5.418238 0.000000 4.987122 2.487780 3.858278 4.929372 4.606997 6.323103 6.071985 6.801097 1.542301 0.000000 3.819842 3.872965 5.095841 6.330192 5.602739 7.636633 7.040246 7.977154 2.574691 1.545066 0.000000 2.417117 5.058278 6.407130 7.491700 7.022426 8.888375 8.492451 9.334044 3.951939 2.570942 1.545264 0.000000 1.474484 6.391318 7.654068 8.849090 8.116707 10.185718 9.550922 10.529139 5.135105 3.937828 2.560506 1.530505 0.000000 8.906590 2.094698 1.111927 2.165448 2.172320 2.806990 2.804099 3.372849 2.733739 4.087211 5.180256 6.529889 7.700500 0.000000 9.974838 2.713966 2.174873 1.112147 2.816710 2.182087 3.394558 2.841043 4.142896 5.077639 6.520182 7.595509 8.986382 3.081672 0.000000 9.739705 2.664137 2.172329 1.105818 3.499636 2.200584 3.985705 3.524780 4.039945 4.887987 6.344811 7.372016 8.783997 2.485362 1.782590 0.000000 8.832656 2.828505 2.201827 3.509586 1.107530 3.989727 2.191432 3.514112 2.850839 4.333894 5.060057 6.550669 7.494394 2.513140 3.824513 4.345406 0.000000 9.451505 2.806082 2.181362 2.807864 1.111677 3.373918 2.184734 2.822518 3.490186 4.761676 5.800467 7.125864 8.250714 3.084889 2.622206 3.810854 1.784056 0.000000 12.077292 4.654705 3.521757 2.188366 3.981694 1.107388 3.513156 2.194269 5.986880 7.112913 8.501095 9.671789 11.026942 3.815885 2.501703 2.542101 5.035095 4.195019 0.000000 11.425418 4.178365 2.847841 2.179438 3.397713 1.109945 2.830968 2.179515 5.247284 6.517385 7.751666 9.031330 10.279175 2.634290 3.094222 2.508250 4.234615 4.064805 1.778611 0.000000 10.944410 4.226597 2.842919 3.387744 2.182068 2.826289 1.110287 2.179343 4.724204 6.252853 7.128564 8.614624 9.612895 2.619415 4.070886 4.211181 2.511072 3.098293 3.838595 2.654643 0.000000 11.344182 4.745972 3.532664 3.991969 2.192805 3.514078 1.107605 2.193754 5.244034 6.733439 7.574323 9.048024 10.013076 3.812983 4.227198 5.037212 2.523465 2.518051 4.360709 3.840021 1.779099 0.000000 12.760257 5.441170 4.014221 3.520426 3.516263 2.193014 2.193075 1.107535 6.421050 7.837499 8.975815 10.361018 11.526166 4.194470 3.851106 4.367744 4.359062 3.836032 2.539297 2.499061 2.503976 2.536869 0.000000 11.876992 4.598142 3.421872 2.843731 2.829569 2.181452 2.179350 1.109968 5.692291 6.981788 8.195475 9.492745 10.715116 4.060682 2.673093 3.856079 3.833417 2.644743 2.504617 3.092594 3.092125 2.506279 1.781003 0.000000 7.545305 1.031098 2.090349 2.667928 2.862561 4.128192 4.260069 4.571929 2.089472 2.719438 4.145685 5.177506 6.556037 2.971261 2.468455 2.931808 3.239998 2.686699 4.784993 4.676662 4.789088 4.985480 5.670465 4.529176 0.000000 6.584753 2.099901 2.702214 4.090754 3.395693 5.139775 4.597447 5.531004 1.109107 2.178593 2.857099 4.275554 5.317050 2.437773 4.643543 4.204673 2.988393 4.028716 6.104178 5.066463 4.479289 5.315717 6.432479 6.004990 2.978404 0.000000 6.486872 2.184696 2.917270 4.333254 2.953464 5.434519 4.409612 5.452911 1.119513 2.176262 2.744092 4.202190 5.188245 3.239774 4.511411 4.761189 2.366829 3.165470 6.389628 5.677248 4.650247 4.860654 6.438204 5.642447 2.529064 1.784514 0.000000 5.092345 2.699343 4.150120 5.030488 4.807605 6.501145 6.330219 6.936509 2.176842 1.111074 2.177448 2.800700 4.217546 4.634015 4.933384 5.031352 4.657055 4.705235 7.198302 6.867837 6.689265 6.939334 8.019359 6.942351 2.490751 3.091690 2.570189 0.000000 5.114237 2.727890 4.074541 4.943342 5.122729 6.357896 6.494702 7.069536 2.167220 1.106872 2.191363 2.810177 4.245638 4.162996 5.187239 4.655746 4.991567 5.369554 7.067330 6.459850 6.589118 7.281256 8.081105 7.321484 3.064237 2.484613 3.085570 1.775770 0.000000 4.129141 4.154594 5.267177 6.585589 5.463349 7.828755 6.906876 7.956704 2.807164 2.180307 1.110710 2.184339 2.786318 5.453180 6.692429 6.776596 4.794366 5.561251 8.734275 8.017571 7.070086 7.289260 8.948173 8.103526 4.321171 3.215402 2.512210 2.525547 3.102729 0.000000 4.143708 4.181337 5.214304 6.530256 5.745191 7.719721 7.060225 8.079659 2.799618 2.180225 1.110642 2.184856 2.807383 5.062887 6.894262 6.515538 5.117451 6.138111 8.638351 7.678921 6.975602 7.615891 9.009631 8.438711 4.685786 2.631254 3.031913 3.094373 2.551550 1.777808 0.000000 2.624381 5.212214 6.568500 7.536028 7.397248 8.945895 8.824703 9.562380 4.256228 2.823043 2.187553 1.107100 2.156565 6.600188 7.708775 7.255949 7.023038 7.576266 9.674232 9.018244 8.882051 9.486451 10.576177 9.779850 5.404199 4.450978 4.754856 3.159161 2.609420 3.102764 2.535829 0.000000 2.621646 5.169123 6.592059 7.560325 7.166947 9.018821 8.689828 9.440973 4.247258 2.803215 2.186999 1.107556 2.155088 6.888715 7.502718 7.465054 6.782928 7.101219 9.735985 9.288999 8.946000 9.216201 10.507119 9.472744 5.065793 4.810421 4.433622 2.575262 3.126114 2.550246 3.103020 1.778344 0.000000 2.138808 6.616067 7.768689 9.028842 8.250640 10.284898 9.601590 10.643823 5.283561 4.255152 2.813268 2.179240 1.112711 7.657371 9.296132 8.942815 7.567004 8.525484 11.169866 10.261172 9.535925 10.079739 11.589767 10.938591 6.942210 5.231743 5.376991 4.781047 4.468697 3.132857 2.601874 2.513005 3.084464 0.000000 2.138651 6.578140 7.785279 9.045687 8.038356 10.345521 9.472494 10.529644 5.272882 4.238709 2.810270 2.178184 1.112699 7.907359 9.119842 9.111981 7.338205 8.096692 11.220328 10.499544 9.592901 9.818795 11.522196 10.657299 6.674876 5.541802 5.087828 4.408598 4.790189 2.575834 3.162176 3.084628 2.510094 1.803109 0.000000 0.990370 8.331580 9.640306 10.775988 10.129545 12.150771 11.576194 12.532890 7.134794 5.848564 4.568189 3.289928 2.031334 9.690829 10.869844 10.644748 9.513137 10.217049 12.955597 12.247860 11.643244 12.027044 13.540867 12.688111 8.429331 7.317559 7.198592 5.992372 6.019312 4.756112 4.774691 3.537624 3.537344 2.409427 2.413529 0.000000 C11H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:8,11,6,7,10,12,4,5,9,13,3,2,1/E:(3,4)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1234109 0.1783393 0.1719396 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= 7750 NPrTT= 38017 LenC2= 6681 LenP2D= 21759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.86D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 169 169 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.821766838856 -561.910421242325 -0.088654403469 -562.153928983737 -0.243507741411 -562.157245603929 -0.003316620193 -562.162041765337 -0.004796161408 -562.162102372882 -0.000060607545 -562.162110955458 -0.000008582575 -562.162117606552 -0.000006651095 -562.162117657079 -0.000000050527 -562.162117743685 -0.000000086607 -562.162117757998 -0.000000014312 -562.162117759502 -0.000000001504 -562.162117759522 -0.000000000020 -562.162117759516 0.000000000006 -562.162117760 14 5.591188151909e+02 -2.894072264230e+03 9.795452384098e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096649. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.45D-15 1.00D-09 XBig12= 1.13D+02 1.87D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.45D-15 1.00D-09 XBig12= 5.42D+00 3.37D-01. 108 vectors produced by pass 2 Test12= 6.45D-15 1.00D-09 XBig12= 1.45D-02 1.32D-02. 108 vectors produced by pass 3 Test12= 6.45D-15 1.00D-09 XBig12= 2.01D-06 1.55D-04. 41 vectors produced by pass 4 Test12= 6.45D-15 1.00D-09 XBig12= 7.66D-11 1.39D-06. 3 vectors produced by pass 5 Test12= 6.45D-15 1.00D-09 XBig12= 3.34D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.600 -1.289 115.763 0.670 1.782 104.324 204.227 -0.348 187.127 1.350 4.687 186.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.400S 2018-01-24T18:56:45.000+01:00 -18.75161 -13.96638 -9.93758 -9.91453 -9.90890 -9.89002 -9.88569 -9.88454 -9.88452 -9.88421 -9.88405 -9.88097 -9.88065 -0.91585 -0.81212 -0.73587 -0.71568 -0.67039 -0.65919 -0.63729 -0.58526 -0.54102 -0.53018 -0.52325 -0.51345 -0.49021 -0.44581 -0.43034 -0.42334 -0.40707 -0.39483 -0.38689 -0.38094 -0.37098 -0.36189 -0.34866 -0.33821 -0.32520 -0.32388 -0.32184 -0.29450 -0.29299 -0.29139 -0.28959 -0.28382 -0.27447 -0.26994 -0.26690 -0.25951 -0.25146 -0.21080 -0.15550 0.04146 0.07350 0.08803 0.09704 0.09780 0.10291 0.10812 0.11388 0.11633 0.12797 0.13413 0.13779 0.14496 0.14996 0.15589 0.16405 0.16615 0.17589 0.18294 0.18734 0.19288 0.19568 0.19869 0.20094 0.20299 0.20918 0.21212 0.21661 0.21983 0.22485 0.23470 0.23811 0.24412 0.25192 0.26076 0.26603 0.28585 0.29697 0.30110 0.30367 0.30888 0.31741 0.31903 0.33064 0.33854 0.34280 0.35705 0.36475 0.37280 0.37422 0.39274 0.39812 0.42540 0.43456 0.44002 0.44237 0.46570 0.46787 0.47667 0.49269 0.49588 0.50534 0.52556 0.53008 0.54094 0.56539 0.64256 0.66407 0.67686 0.70727 0.73948 0.77461 0.78808 0.81311 0.83641 0.85368 0.87890 0.89400 0.92496 0.94486 0.96239 0.96943 0.98192 0.98641 0.99511 0.99997 1.01459 1.02574 1.04252 1.06844 1.07974 1.09584 1.11583 1.11974 1.13592 1.14442 1.15399 1.16557 1.17205 1.18728 1.19880 1.20484 1.22782 1.25321 1.29087 1.33081 1.40582 1.45219 1.46369 1.65976 1.66266 22.46626 22.50206 22.56302 22.60001 22.60862 22.62326 22.66522 22.67309 22.67954 22.68434 22.69648 31.56512 41.48888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H -0.452449 -0.298321 -0.050580 -0.443284 -0.409703 -0.391466 -0.392554 -0.385004 -0.377369 -0.382622 -0.363174 -0.360757 -0.340394 0.197875 0.176019 0.221967 0.207460 0.177235 0.196796 0.191687 0.189000 0.195624 0.197327 0.187165 0.227868 0.202625 0.173510 0.179693 0.217291 0.183266 0.185477 0.215500 0.211392 0.186778 0.186008 0.340114 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 N C C C C C C C C C C C -0.112335 -0.070453 0.147295 -0.045299 -0.025008 -0.002982 -0.007930 -0.000511 -0.001234 0.014362 0.005568 0.066135 0.032392 0.00000 1.64881515e-01 9.90523400e-01 4.91334423e-02 1.67599773e+02 -1.28934160e+00 1.15763399e+02 6.70271330e-01 1.78154089e+00 1.04323978e+02 -3.9599 0.0004 0.0007 0.0009 4.9549 22.6330 34.1243 40.3726 48.7701 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 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|A|A|A 30.8964 40.1741 48.0996 73.3339 95.5770 114.0493 128.3626 137.6310 185.6782 197.8166 223.1443 257.4660 281.7463 320.5344 376.9729 382.7854 431.4172 443.1982 472.6420 493.9624 568.5781 641.9151 743.4129 777.3196 780.9810 789.1170 840.9928 850.1470 877.9729 892.4431 917.8161 949.2880 963.5204 968.7415 991.5971 1029.9161 1043.9410 1050.4096 1058.4820 1069.0607 1074.3521 1080.1875 1112.6539 1115.8401 1143.8989 1149.6847 1174.7177 1189.4309 1205.6500 1225.7671 1244.9974 1249.2806 1254.9240 1259.9971 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