Gaussian 09 GINC-KIMIK2123 CBGUSER 000007622 EM64L-G09RevD.01 14-Apr-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 158.13509999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15889.inp" -scrdir="/scratch/" chk=000007622.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007622 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 1.464 1.4639 1.458 1.5277 1.0977 1.0934 1.5277 1.0977 1.0926 1.5278 1.0978 1.0934 1.5291 1.0971 1.0937 1.5292 1.0973 1.0939 1.5291 1.0972 1.0939 1.5204 1.0963 1.0962 1.5203 1.0963 1.0963 1.5204 1.0964 1.0962 1.0946 1.0948 1.0946 1.0946 1.0947 1.0946 1.0945 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 2 2 3 1 1 1 5 5 14 1 1 1 6 6 16 1 1 1 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 13 13 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.2887 110.6141 110.6238 110.331 111.5023 111.5882 110.1627 104.9264 108.111 110.3227 111.5411 111.9271 110.3751 104.4214 108.0065 110.332 111.5378 111.6625 110.031 105.2114 107.8521 111.1903 110.4512 112.0712 109.8393 105.2043 107.9091 111.1821 110.3176 111.8915 109.7546 105.8366 107.7053 111.1884 110.3998 111.9458 109.7794 105.5054 107.8583 111.5146 109.9717 109.8572 109.075 109.1023 107.2155 111.505 109.9415 109.8817 109.0744 109.1068 107.2278 111.5103 109.9585 109.8692 109.0754 109.1081 107.215 110.2421 111.0726 111.0031 108.0379 108.0701 108.3059 110.2442 111.0663 111.0013 108.0301 108.0745 108.3155 110.2436 111.0755 110.9976 108.0319 108.071 108.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 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 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 13 13 13 13 13 13 5 14 15 5 14 15 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 57.3048 -65.4508 173.5382 -179.9927 57.2517 -63.7593 -177.3117 59.6397 -61.502 59.9915 -63.0571 175.8012 57.4901 -65.1223 174.122 179.9971 57.3848 -63.371 179.1339 56.9221 -63.4327 -57.3299 -179.5417 60.1035 58.8123 -63.3995 176.2457 179.1336 57.1272 -62.759 -57.14 -179.1464 60.9673 58.7085 -63.2978 176.8159 179.1322 57.0334 -63.1381 -57.3765 -179.4753 60.3532 58.554 -63.5448 176.2837 178.5476 57.4152 -60.3634 -58.8867 179.9809 62.2023 57.0147 -64.1176 178.1037 178.556 57.4512 -60.339 -59.1113 179.784 61.9937 56.8497 -64.2551 177.9547 178.5574 57.4364 -60.3409 -58.9846 179.8945 62.1171 56.9896 -64.1313 178.0913 179.5953 -60.684 59.8792 -58.7513 60.9694 -178.4675 58.0673 177.788 -61.6489 179.6553 -60.6363 59.9335 -58.7358 60.9725 -178.4577 58.0997 177.808 -61.6222 179.6278 -60.6562 59.9131 -58.738 60.978 -178.4527 58.0835 177.7995 -61.6312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 8778 NPrTT= 42549 LenC2= 8000 LenP2D= 25487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.85D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00166 0.00222 0.00313 0.00384 0.00401 0.00420 0.00487 0.00498 0.00513 0.00643 0.00904 0.02321 0.03529 0.03555 0.03569 0.03571 0.03580 0.03657 0.04505 0.04559 0.04747 0.04795 0.04820 0.04859 0.04876 0.04884 0.04891 0.05481 0.05541 0.05544 0.05550 0.05621 0.05624 0.05633 0.05642 0.05674 0.08284 0.08365 0.08386 0.08406 0.08424 0.08543 0.09484 0.09542 0.09833 0.10962 0.12177 0.12232 0.12245 0.12274 0.12347 0.12950 0.13083 0.13481 0.15962 0.15976 0.15995 0.16000 0.16004 0.16017 0.16044 0.16094 0.16318 0.19276 0.20071 0.21309 0.21559 0.21701 0.21887 0.21937 0.22461 0.24680 0.25180 0.28515 0.28914 0.29547 0.29846 0.30079 0.30280 0.30343 0.30473 0.30492 0.31092 0.33154 0.33809 0.33955 0.33979 0.33989 0.34020 0.34070 0.34084 0.34089 0.34097 0.34107 0.34133 0.34182 0.34266 0.34269 0.34273 0.34280 0.34283 0.34292 0.34293 0.34322 0.34394 0.34423 0.34591 0.34619 0.34956 0.35392 0.39069 0.40572 0.43220 RFO step: Lambda=-1.44571017D-09. 1 2 0.00058370 0.00000027 0.00000023 0.00000000 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 R37 R38 R39 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 A71 A72 A73 A74 A75 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 2.80886 2.80982 2.80971 2.91694 2.11945 2.09135 2.91686 2.11909 2.09103 2.91715 2.11882 2.09129 2.92138 2.09265 2.09555 2.92169 2.09262 2.09554 2.92125 2.09275 2.09564 2.91786 2.09696 2.09686 2.91773 2.09689 2.09691 2.91791 2.09689 2.09692 2.08944 2.09100 2.09062 2.08939 2.09094 2.09055 2.08942 2.09099 2.09061 1.97422 1.96976 1.97046 1.97499 1.94649 1.88555 1.90854 1.88913 1.85417 1.97088 1.94574 1.88903 1.90933 1.88981 1.85445 1.97341 1.94516 1.88809 1.90957 1.88911 1.85365 1.96654 1.89186 1.91984 1.92263 1.90367 1.85609 1.96805 1.89159 1.91819 1.92303 1.90428 1.85535 1.96707 1.89087 1.91916 1.92232 1.90565 1.85545 1.96806 1.90910 1.90778 1.91122 1.91014 1.85404 1.96785 1.90868 1.90824 1.91130 1.91033 1.85396 1.96802 1.90972 1.90731 1.91134 1.91017 1.85378 1.94703 1.93674 1.93642 1.88148 1.88205 1.87735 1.94680 1.93655 1.93646 1.88172 1.88222 1.87734 1.94732 1.93655 1.93587 1.88170 1.88241 1.87724 1.36061 -0.79992 -2.83134 -2.65849 1.46417 -0.56725 -2.64537 1.47995 -0.55348 1.37409 -0.78378 -2.81721 1.38719 -0.77247 -2.80404 -2.62999 1.49353 -0.53803 -3.12756 1.02322 -0.99945 -0.94637 -3.07876 1.18175 1.06644 -1.06596 -3.08864 -3.10754 1.04194 -0.97880 -0.92971 -3.06341 1.19903 1.08421 -1.04950 -3.07024 -3.11913 1.03240 -0.98859 -0.94003 -3.07169 1.19050 1.07269 -1.05897 -3.07997 -3.13908 1.01299 -1.01028 -1.02412 3.12794 1.10468 1.00688 -1.12423 3.13569 -3.13172 1.02069 -1.00250 -1.01580 3.13661 1.11343 1.01490 -1.11588 -3.13906 -3.12211 1.02939 -0.99364 -1.00828 -3.13996 1.12019 1.02293 -1.10875 -3.13178 3.13841 -1.04646 1.03959 -1.01485 1.08347 -3.11367 1.01094 3.10925 -1.08789 3.14042 -1.04443 1.04151 -1.01347 1.08487 -3.11238 1.01237 3.11071 -1.08654 3.13966 -1.04486 1.04056 -1.01276 1.08591 -3.11185 1.01280 3.11147 -1.08629 0.00001 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 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00002 0.00003 -0.00002 -0.00005 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 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0.00040 0.00040 0.00040 0.00040 0.00010 0.00011 0.00011 0.00008 0.00009 0.00009 0.00007 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 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 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00013 0.00014 0.00013 0.00005 0.00006 0.00005 0.00000 -0.00004 -0.00003 0.00007 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00008 -0.00010 -0.00009 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00007 -0.00005 -0.00007 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00004 0.00004 0.00002 0.00005 0.00005 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 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 -0.00003 0.00002 -0.00004 -0.00008 -0.00001 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00023 0.00021 0.00014 0.00016 0.00015 0.00041 0.00036 0.00039 0.00044 0.00039 0.00042 -0.00015 -0.00021 -0.00019 -0.00021 -0.00027 -0.00025 0.00023 0.00020 0.00025 0.00018 0.00016 0.00020 0.00022 0.00019 0.00024 0.00045 0.00046 0.00048 0.00047 0.00048 0.00049 0.00047 0.00048 0.00050 0.00014 0.00013 0.00012 0.00016 0.00016 0.00015 0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 0.00039 0.00038 0.00039 0.00038 0.00037 0.00038 0.00037 0.00036 0.00037 0.00013 0.00015 0.00015 0.00012 0.00014 0.00014 0.00011 0.00012 0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.80890 2.80986 2.80971 2.91694 2.11944 2.09134 2.91687 2.11909 2.09104 2.91715 2.11883 2.09129 2.92136 2.09265 2.09555 2.92169 2.09263 2.09554 2.92124 2.09275 2.09564 2.91786 2.09696 2.09686 2.91773 2.09689 2.09691 2.91792 2.09689 2.09692 2.08944 2.09100 2.09062 2.08939 2.09095 2.09055 2.08942 2.09099 2.09061 1.97419 1.96978 1.97043 1.97491 1.94648 1.88558 1.90858 1.88915 1.85418 1.97088 1.94572 1.88902 1.90937 1.88979 1.85444 1.97342 1.94515 1.88807 1.90962 1.88908 1.85364 1.96658 1.89184 1.91980 1.92264 1.90368 1.85607 1.96807 1.89158 1.91819 1.92302 1.90429 1.85534 1.96706 1.89086 1.91920 1.92233 1.90563 1.85544 1.96806 1.90911 1.90779 1.91121 1.91014 1.85404 1.96785 1.90867 1.90825 1.91131 1.91032 1.85395 1.96802 1.90971 1.90731 1.91133 1.91018 1.85378 1.94703 1.93675 1.93641 1.88148 1.88205 1.87735 1.94681 1.93655 1.93644 1.88172 1.88222 1.87734 1.94732 1.93655 1.93586 1.88170 1.88241 1.87724 1.36082 -0.79969 -2.83113 -2.65834 1.46433 -0.56711 -2.64496 1.48031 -0.55309 1.37453 -0.78339 -2.81679 1.38704 -0.77269 -2.80423 -2.63020 1.49326 -0.53828 -3.12734 1.02342 -0.99921 -0.94618 -3.07860 1.18195 1.06666 -1.06577 -3.08840 -3.10708 1.04240 -0.97832 -0.92924 -3.06294 1.19953 1.08468 -1.04902 -3.06974 -3.11899 1.03253 -0.98847 -0.93987 -3.07153 1.19066 1.07286 -1.05881 -3.07981 -3.13891 1.01315 -1.01011 -1.02395 3.12812 1.10485 1.00706 -1.12406 3.13586 -3.13133 1.02107 -1.00211 -1.01542 3.13698 1.11380 1.01527 -1.11552 -3.13870 -3.12198 1.02954 -0.99350 -1.00816 -3.13983 1.12033 1.02305 -1.10862 -3.13165 3.13828 -1.04659 1.03946 -1.01498 1.08334 -3.11380 1.01081 3.10913 -1.08802 3.14048 -1.04436 1.04157 -1.01341 1.08494 -3.11232 1.01243 3.11078 -1.08648 3.13971 -1.04481 1.04061 -1.01272 1.08595 -3.11182 1.01284 3.11151 -1.08625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003084 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.136542e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 1.4864 1.4869 1.4868 1.5436 1.1216 1.1067 1.5435 1.1214 1.1065 1.5437 1.1212 1.1067 1.5459 1.1074 1.1089 1.5461 1.1074 1.1089 1.5459 1.1074 1.109 1.5441 1.1097 1.1096 1.544 1.1096 1.1096 1.5441 1.1096 1.1096 1.1057 1.1065 1.1063 1.1057 1.1065 1.1063 1.1057 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 2 2 3 1 1 1 5 5 14 1 1 1 6 6 16 1 1 1 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 13 13 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.1143 112.8588 112.8993 113.1585 111.5257 108.0338 109.3514 108.2391 106.2364 112.9229 111.4826 108.2333 109.3963 108.2779 106.252 113.0682 111.4492 108.1793 109.4106 108.238 106.2062 112.6746 108.3955 109.9986 110.1586 109.0724 106.3459 112.7609 108.3799 109.9039 110.1817 109.1072 106.3035 112.7048 108.3389 109.9601 110.1409 109.1859 106.3094 112.7618 109.3833 109.308 109.5048 109.443 106.2288 112.7495 109.3592 109.3343 109.5094 109.4537 106.2239 112.7591 109.4188 109.2809 109.5115 109.4447 106.2139 111.5566 110.9671 110.9489 107.8007 107.8334 107.5641 111.5433 110.956 110.9509 107.8147 107.8433 107.5639 111.5734 110.9563 110.917 107.8134 107.8539 107.558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 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 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 13 13 13 13 13 5 14 15 5 14 15 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 77.9571 -45.8321 -162.2239 -152.3201 83.8907 -32.5012 -151.5685 84.7948 -31.712 78.7294 -44.9074 -161.4142 79.4801 -44.2595 -160.6595 -150.6875 85.5728 -30.8271 -179.1963 58.6264 -57.2644 -54.2227 -176.4001 67.7091 61.1023 -61.075 -176.9658 -178.0488 59.6988 -56.0809 -53.2682 -175.5206 68.6996 62.1205 -60.1319 -175.9117 -178.7129 59.152 -56.6423 -53.8598 -175.9948 68.2108 61.4604 -60.6747 -176.469 -179.856 58.0399 -57.8846 -58.6779 179.218 63.2934 57.6903 -64.4139 179.6616 -179.4344 58.481 -57.4389 -58.2009 179.7146 63.7946 58.1495 -63.9351 -179.855 -178.884 58.9798 -56.9316 -57.7703 -179.9065 64.1821 58.6098 -63.5265 -179.4378 179.8177 -59.9577 59.5639 -58.1466 62.0781 -178.4004 57.9225 178.1472 -62.3312 179.9326 -59.8415 59.6739 -58.0675 62.1584 -178.3262 58.0045 178.2304 -62.2542 179.8892 -59.8661 59.6199 -58.0267 62.218 -178.296 58.0294 178.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463957 0.000000 1.463923 2.402602 0.000000 1.457969 2.402451 2.402563 0.000000 2.455804 1.527657 2.841512 3.756870 0.000000 2.455726 3.758830 1.527748 2.872178 4.229237 0.000000 2.451036 2.844456 3.758614 1.527753 4.250441 4.270460 0.000000 3.812337 2.522019 4.259681 4.924348 1.529091 5.711357 5.152929 0.000000 3.812306 4.923858 2.522060 4.282795 5.130756 1.529200 5.744657 6.538854 0.000000 3.806847 4.262334 4.924534 2.522059 5.728305 5.182907 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2.530304 2.527911 9.011027 8.000321 8.856626 9.588530 0.000000 5.265529 4.276372 5.491580 6.622772 2.840251 6.383036 7.095503 2.198006 7.088747 8.575335 1.106511 8.204760 9.315546 4.463739 4.801190 6.198081 4.629891 6.921640 7.376291 3.181329 2.608133 5.969774 7.262047 7.123261 6.562071 2.547149 3.107519 7.672032 6.471467 8.748823 9.187608 1.787441 0.000000 5.267204 4.272446 5.914151 6.449539 2.836805 6.733501 6.525090 2.197622 7.735889 7.963842 1.106309 8.757261 8.435805 4.791529 4.442248 6.740793 5.307967 6.840910 7.306924 2.631349 3.152621 6.188478 7.429673 6.472855 5.825982 3.107843 2.547468 8.387955 7.322869 8.217466 8.698987 1.787649 1.785248 0.000000 6.035952 7.192154 4.771185 6.567475 7.441891 3.537646 7.622270 8.816174 2.204572 8.476221 9.383526 1.105660 9.652127 7.350923 8.104252 4.897997 4.938577 7.192233 5.843862 7.587712 6.694090 3.832367 3.815268 7.261008 8.390902 8.887367 9.589685 2.529583 2.528329 8.987602 7.944914 10.404987 8.838793 9.544825 0.000000 5.257254 6.617808 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5.511440 6.618440 4.280863 6.403909 7.055114 2.839299 7.101213 8.534132 2.197890 8.224862 9.245382 1.106505 6.221190 4.656785 6.935711 7.376880 4.477725 4.802082 5.992965 7.286893 7.074230 6.504432 3.168617 2.616832 7.676568 6.478489 8.714781 9.162110 2.548010 3.107509 8.852638 8.958119 7.947188 10.302703 8.871678 9.312160 1.787568 0.000000 5.263735 5.935080 6.427397 4.267261 6.770268 6.465050 2.836684 7.767376 7.892267 2.197241 8.805652 8.333601 1.106304 6.754266 5.339095 6.827365 7.290196 4.790191 4.428919 6.236232 7.470316 6.413455 5.746824 2.623228 3.165666 8.406224 7.348662 8.147872 8.643078 3.107593 2.546463 9.587731 9.388157 8.445803 9.399826 7.827634 8.343032 1.787867 1.785170 0.000000 0.4406776 0.4345713 0.2338644 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= 179 179 179 179 179 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 8778 NPrTT= 42549 LenC2= 7955 LenP2D= 25152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.025846719988 -527.165090589309 -0.139243869321 -527.440078886820 -0.274988297511 -527.439761945856 0.000316940963 -527.441102070020 -0.001340124164 -527.441157294598 -0.000055224578 -527.441161303521 -0.000004008923 -527.441106944791 0.000054358730 -527.441107144047 -0.000000199256 -527.441107141619 0.000000002428 -527.441107155024 -0.000000013404 -527.441107155439 -0.000000000415 -527.441107155466 -0.000000000027 -527.441107155476 -0.000000000010 -527.441107155 14 5.254086415361e+02 -2.909584192344e+03 1.013539768410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137204. IVT= 122774 IEndB= 122774 NGot= 4160749568 MDV= 4015778085 LenX= 4015778085 LenY= 4015743788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04634937e-04 1.20296811e-02 3.27471150e-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 37 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003710845 0.002543451 -0.004176436 0.012796025 0.010691511 -0.017586890 0.003408964 -0.016743317 -0.018211326 -0.016792028 0.003528571 -0.016332821 -0.001162782 0.011360673 0.010591938 0.008952259 -0.005066710 0.010233017 -0.009080210 -0.006587238 0.010108316 -0.001135275 0.000206165 -0.004329509 -0.000080252 0.000649444 -0.003655911 0.000285294 -0.000866550 -0.003978226 0.000227134 0.006300157 0.000661210 0.005466459 -0.003328819 0.000747673 -0.005662079 -0.002864711 0.000606799 -0.001360838 0.001751163 0.015606040 -0.007304124 -0.002407827 -0.001283767 0.001487250 -0.000229296 0.015637428 0.001045846 0.008275982 -0.001165641 -0.001022362 -0.001563761 0.015926710 0.005543901 -0.005175888 -0.001439255 -0.000198522 -0.002767874 -0.005813314 0.006788297 -0.004490398 0.001006254 -0.002099615 0.001816941 -0.005720908 -0.006931955 -0.004349726 0.000843609 0.002529138 0.001149891 -0.005855132 0.000499785 0.007911928 0.000964990 -0.002233349 -0.000707679 0.007842299 -0.008140303 0.002576943 -0.001616512 0.000253998 0.002060118 0.007904616 0.005958693 0.006054383 -0.001279926 0.001703784 -0.001433789 0.007809822 0.002021268 -0.008259197 -0.001489258 0.000880648 0.007963842 0.001009871 0.006994854 -0.001441155 0.002134117 0.001693408 0.000295773 -0.007188782 0.006554036 -0.004699553 0.001026732 -0.004730269 -0.005463505 0.001765292 -0.000278014 -0.001430992 -0.007222072 -0.007354053 -0.003238279 0.001030948 -0.002141676 0.006831867 0.001989086 -0.001094180 0.001147462 -0.007101079 0.018211326 0.006376217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -527.458696464321 -527.458727080664 -0.000030616342 -527.458733974593 -0.000006893929 -527.458734161234 -0.000000186641 -527.458734160416 0.000000000819 -527.458734191866 -0.000000031450 -527.458734192887 -0.000000001021 -527.458734192945 -0.000000000057 -527.458734192948 -0.000000000003 -527.458734193 9 5.244283831077e+02 -2.869956716859e+03 9.943578758704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137204. IVT= 122774 IEndB= 122774 NGot= 4160749568 MDV= 4015778085 LenX= 4015778085 LenY= 4015743788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.974213 -9.906576 -9.906503 -9.906495 -9.886155 -9.886051 -9.886043 -9.879413 -9.879256 -9.879237 -9.877039 -9.876960 -9.876952 -0.823081 -0.710802 -0.710664 -0.697616 -0.647883 -0.647757 -0.611423 -0.561649 -0.561421 -0.518645 -0.509527 -0.509349 -0.494729 -0.422694 -0.422226 -0.409538 -0.394669 -0.394357 -0.382981 -0.366085 -0.365948 -0.351041 -0.349225 -0.349163 -0.333791 -0.323426 -0.323348 -0.312674 -0.298683 -0.298399 -0.287621 -0.285342 -0.282717 -0.282553 -0.275225 -0.273936 -0.273825 -0.263617 -0.263454 -0.148301 0.083264 0.086142 0.086515 0.093938 0.102835 0.102886 0.104865 0.116814 0.117172 0.122911 0.147949 0.148130 0.159116 0.159176 0.159565 0.161905 0.162420 0.167439 0.175002 0.175066 0.175737 0.181556 0.183320 0.183508 0.189077 0.193797 0.194410 0.198068 0.211372 0.211719 0.223639 0.224120 0.224967 0.242382 0.242501 0.249842 0.256585 0.257839 0.259074 0.278327 0.278590 0.278743 0.282885 0.290432 0.291227 0.310352 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15938 0.83088 0.82487 0.78240 0.89253 0.89276 1.22494 0.03748 0.03668 0.42251 1.17436 0.81417 0.73179 0.63565 0.92926 0.79652 0.89644 0.17437 0.03127 0.17387 1.17436 0.81417 0.73171 0.63642 0.82760 0.89822 0.89652 0.09318 0.11420 0.17182 1.17436 0.81417 0.73173 0.63652 0.83201 0.89427 0.89605 0.04270 0.16392 0.17275 1.17431 0.81420 0.72735 0.60249 0.90289 0.85751 0.89327 0.16869 0.05458 0.16301 1.17432 0.81420 0.72742 0.60249 0.87699 0.88432 0.89203 0.11976 0.10609 0.16081 1.17432 0.81420 0.72747 0.60197 0.86176 0.89955 0.89198 0.04895 0.17762 0.15993 1.17430 0.81430 0.72383 0.60666 0.90131 0.85794 0.89091 0.15721 0.07112 0.14257 1.17430 0.81431 0.72384 0.60647 0.87949 0.88106 0.88962 0.12795 0.10274 0.14085 1.17430 0.81431 0.72386 0.60640 0.85982 0.90101 0.88936 0.06057 0.16997 0.14067 1.17426 0.81436 0.72508 0.68457 0.90177 0.89932 0.89746 0.20563 0.19558 0.19733 1.17426 0.81436 0.72512 0.68443 0.91343 0.88891 0.89624 0.22330 0.18017 0.19493 1.17426 0.81436 0.72509 0.68453 0.88749 0.91510 0.89593 0.17482 0.22918 0.19452 0.51258 0.30995 0.51769 0.28380 0.51268 0.30911 0.51777 0.28357 0.51273 0.30847 0.51773 0.28391 0.51202 0.27997 0.51501 0.30042 0.51212 0.27986 0.51495 0.29987 0.51204 0.28049 0.51490 0.29959 0.51385 0.29564 0.51401 0.29502 0.51388 0.29548 0.51400 0.29513 0.51389 0.29516 0.51402 0.29550 0.51143 0.27432 0.51093 0.27985 0.51088 0.27692 0.51144 0.27440 0.51095 0.27980 0.51089 0.27692 0.51143 0.27442 0.51093 0.27971 0.51088 0.27695 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 37 38 39 40 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104434 -0.357698 -0.358189 -0.358471 -0.358312 -0.358432 -0.357759 -0.340156 -0.340616 -0.340269 -0.695353 -0.695161 -0.695291 0.177476 0.198512 0.178205 0.198659 0.178798 0.198362 0.208010 0.184567 0.208025 0.185179 0.207470 0.185508 0.190505 0.190975 0.190637 0.190867 0.190952 0.190482 0.214249 0.209219 0.212206 0.214158 0.209258 0.212187 0.214150 0.209356 0.212168 0.00000 1.08724305e-03 6.60175819e-04 2.97500031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0028 0.0017 0.7562 0.7562 -85.0697 -85.0359 -86.9098 -0.0089 -0.0118 -0.0069 0.6021 0.6359 -1.2380 -0.0089 -0.0118 -0.0069 4.9870 -2.2945 -14.3794 -5.6150 1.6865 -1.2646 -0.0869 -0.1099 -1.3414 0.0394 -3247.2739 -3280.5373 -338.1246 -9.0517 -15.4118 -8.9147 -8.9010 -0.4559 -11.3904 -1088.2378 -605.6673 -610.5293 -6.5002 15.3649 -2.6333 0 -527.4587342 2.762E-9 2.98E-6 0.4476431,0.4728087,-0.9204518,-0.0066157,-0.0087546,-0.0051669 C01 [X(C12H27N1)] 0.0010872 0.0006602 0.2975 @ -0.000004527 -0.000002834 -0.000011450 -0.000003674 0.000010630 0.000008727 0.000005419 -0.000007956 0.000004214 -0.000004033 -0.000000395 0.000002419 0.000000758 0.000005652 -0.000001718 0.000002567 -0.000002696 -0.000001783 -0.000001814 -0.000000527 0.000001698 0.000002484 -0.000006028 -0.000000766 -0.000003387 -0.000001432 -0.000003714 0.000004661 0.000003844 0.000002658 0.000002819 0.000000677 -0.000000226 -0.000000175 -0.000003157 -0.000004038 -0.000002374 0.000002656 0.000000175 0.000001762 -0.000002509 -0.000000986 0.000002582 0.000000589 0.000002538 0.000001171 0.000000659 0.000000774 -0.000001077 -0.000001419 -0.000002984 0.000003752 -0.000000143 0.000003621 -0.000001931 0.000001326 -0.000000997 0.000000502 -0.000000887 0.000001068 0.000000132 -0.000002412 -0.000000342 -0.000000849 -0.000000148 -0.000001614 0.000000834 0.000000203 -0.000001821 -0.000000983 0.000001868 -0.000000200 -0.000001875 0.000001095 0.000001693 0.000003782 -0.000000512 0.000000708 0.000002569 -0.000000171 0.000002557 -0.000000338 -0.000001608 -0.000002841 -0.000000827 -0.000002268 -0.000002974 -0.000000686 0.000001344 0.000002099 0.000000160 0.000002914 0.000002130 0.000002636 -0.000000569 0.000001026 0.000002014 -0.000000631 -0.000000083 0.000001693 -0.000000928 0.000000822 -0.000002764 -0.000002331 -0.000004600 -0.000003646 -0.000000779 -0.000003202 -0.000003493 -0.000000935 -0.000003229 -0.000001496 0.000003887 0.000003989 -0.000000242 0.000003221 0.000002839 -0.000002108 0.000002708 0.000003814 158.13509999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000007622 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21576.inp" -scrdir="/scratch/" chk=000007622-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 000007622 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000293 0.000065 0.087267 0.027424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.7117101692 184 420 184 53 53 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 40 40 40 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 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486385 0.000000 1.486895 2.481012 0.000000 1.486835 2.477302 2.478308 0.000000 2.529149 1.543576 3.200232 3.803848 0.000000 2.526102 3.800722 1.543537 3.201073 4.277660 0.000000 2.528299 3.210425 3.796848 1.543687 4.295022 4.265547 0.000000 3.901463 2.571440 4.563410 5.007351 1.545927 5.760783 5.394688 0.000000 3.900468 5.013463 2.572836 4.554028 5.388206 1.546095 5.740393 6.767782 0.000000 3.901276 4.564844 5.005192 2.571930 5.770850 5.372467 1.545862 6.761834 6.735429 0.000000 5.102069 3.950980 5.616564 6.326554 2.573148 6.609181 6.622057 1.544064 7.507043 8.049394 0.000000 5.098909 6.326338 3.951693 5.612212 6.606355 2.573048 6.586549 8.043723 1.543994 7.474541 8.659357 0.000000 5.101200 5.630773 6.317455 3.951240 6.631939 6.581067 2.573079 7.518917 8.002502 1.544094 8.683651 8.609901 0.000000 2.165784 1.121566 2.669986 2.964695 2.188117 4.181175 3.963212 2.774081 5.153989 5.134095 4.224261 6.597309 6.325105 0.000000 2.110120 1.106694 3.396972 2.518761 2.162571 4.619368 2.786396 2.805379 5.938039 4.019526 4.234237 7.187967 4.929788 1.782352 0.000000 2.165544 2.975662 1.121375 2.659222 3.958486 2.188526 4.170000 5.141301 2.769182 5.135750 6.315606 4.223611 6.579637 2.780362 3.801725 0.000000 2.113017 2.523680 1.106528 3.394907 2.773397 2.162923 4.622575 4.018599 2.815925 5.935831 4.910003 4.239292 7.189117 2.575087 3.602667 1.782249 0.000000 2.164964 2.653216 2.978618 1.121232 4.167581 3.969081 2.188736 5.128231 5.142309 2.772775 6.576193 6.324180 4.228678 2.756207 2.553739 2.781040 3.799016 0.000000 2.112367 3.391871 2.513880 1.106661 4.626002 2.776967 2.162630 5.935381 4.000044 2.808895 7.193794 4.905083 4.231310 3.783177 3.597687 2.545720 3.593699 1.781706 0.000000 2.759537 2.165123 3.623100 3.927492 1.107381 4.393419 4.070384 2.190002 5.639820 5.586060 2.818582 6.672924 6.246578 3.093906 2.481035 4.540412 3.364112 4.506651 4.723180 0.000000 2.774940 2.187034 2.905920 4.224495 1.108918 3.853551 4.945285 2.177139 4.732520 6.441440 2.794441 5.945239 7.400874 2.575598 3.086655 3.713066 2.163310 4.648728 4.850227 1.774033 0.000000 2.763617 3.921653 2.164876 3.640097 4.048107 1.107368 4.402293 5.566582 2.190436 5.648092 6.215542 2.815083 6.672113 4.515206 4.711406 3.093574 2.474878 4.559297 3.392679 3.932017 3.590208 0.000000 2.760432 4.211615 2.185780 2.898931 4.920090 1.108913 3.819524 6.421735 2.177734 4.698914 7.372141 2.798483 5.894088 4.653679 4.832459 2.581610 3.085593 3.725367 2.167902 4.929639 4.692083 1.773528 0.000000 2.761482 3.645538 3.910701 2.164520 4.431061 4.024539 1.107433 5.669635 5.535717 2.189758 6.715594 6.179274 2.811155 4.554445 3.391977 4.495883 4.710406 3.093583 2.477548 3.976826 4.974695 3.933970 3.537065 0.000000 2.768369 2.917088 4.217241 2.186673 3.863089 4.913353 1.108966 4.733545 6.413401 2.178590 5.951613 7.356847 2.803417 3.727391 2.181633 4.656231 4.846826 2.579329 3.086223 3.599712 4.706479 4.937508 4.661204 1.773690 0.000000 4.183069 2.800409 4.629414 5.249483 2.181724 5.971499 5.866788 1.109664 6.819017 7.155469 2.181660 8.201999 8.054453 2.537988 3.149062 4.994969 4.007145 5.175211 6.142405 3.102153 2.535605 5.951538 6.676864 6.277940 5.276492 0.000000 4.189071 2.797981 5.124593 5.034164 2.180708 6.346617 5.170269 1.109610 7.489550 6.417707 2.180822 8.755489 7.027747 3.077943 2.575724 5.654175 4.773820 5.070547 6.063236 2.542292 3.092961 6.173674 6.861857 5.537418 4.336280 1.775054 0.000000 4.179571 5.261204 2.805264 4.607176 5.868200 2.181532 5.935452 7.173639 1.109627 6.765237 8.054489 2.181632 8.139199 5.209107 6.151993 2.537401 3.169271 4.987789 3.964738 6.256332 5.280473 3.102247 2.532638 5.903444 6.658101 7.084806 7.853819 0.000000 4.193415 5.045400 2.796675 5.117821 5.171473 2.181217 6.338988 6.432309 1.109637 7.468202 7.022760 2.180919 8.732084 5.098359 6.071825 3.062813 2.585149 5.650051 4.755613 5.517080 4.341003 2.546538 3.093667 6.161138 6.868554 6.418058 7.274517 1.774990 0.000000 4.186502 4.622130 5.263491 2.808970 5.966005 5.866185 2.182099 6.791585 7.156453 1.109628 8.182829 8.039238 2.181746 4.981924 3.992145 5.204534 6.157374 2.546199 3.166184 5.953777 6.683239 6.272818 5.266851 3.102320 2.531757 7.045590 6.380684 7.049522 7.842627 0.000000 4.186324 5.118917 5.024826 2.790674 6.357005 5.148048 2.180324 7.482913 6.384324 1.109643 8.764419 6.980019 2.180894 5.631851 4.767829 5.062477 6.055976 3.062067 2.571721 6.198516 6.883341 5.523413 4.304675 2.547558 3.093765 7.831439 7.258959 6.341926 7.235298 1.774879 0.000000 6.038270 4.770167 6.576787 7.187958 3.537801 7.648429 7.451389 2.204819 8.516962 8.812611 1.105686 9.708980 9.400181 4.901201 4.929720 7.189197 5.859315 7.324580 8.105238 3.834369 3.812718 7.299654 8.406251 7.624715 6.695563 2.530305 2.527911 9.011028 8.000322 8.856627 9.588530 0.000000 5.265529 4.276372 5.491581 6.622772 2.840252 6.383035 7.095504 2.198007 7.088747 8.575336 1.106511 8.204760 9.315547 4.463739 4.801191 6.198082 4.629891 6.921640 7.376291 3.181329 2.608133 5.969774 7.262047 7.123262 6.562071 2.547149 3.107519 7.672032 6.471467 8.748824 9.187609 1.787442 0.000000 5.267204 4.272446 5.914152 6.449540 2.836805 6.733501 6.525091 2.197622 7.735890 7.963843 1.106309 8.757261 8.435806 4.791529 4.442249 6.740793 5.307968 6.840910 7.306924 2.631349 3.152621 6.188478 7.429673 6.472856 5.825982 3.107844 2.547469 8.387955 7.322869 8.217467 8.698988 1.787649 1.785248 0.000000 6.035953 7.192154 4.771186 6.567476 7.441891 3.537647 7.622270 8.816175 2.204572 8.476221 9.383527 1.105660 9.652127 7.350923 8.104253 4.897997 4.938577 7.192234 5.843863 7.587712 6.694090 3.832368 3.815269 7.261008 8.390902 8.887367 9.589686 2.529583 2.528329 8.987602 7.944914 10.404988 8.838794 9.544825 0.000000 5.257254 6.617807 4.278017 5.484498 7.074058 2.838971 6.347248 8.562992 2.197780 7.044381 9.286125 1.106479 8.135232 6.939949 7.364754 4.470028 4.806243 6.210558 4.626079 7.073765 6.551561 3.173926 2.611182 5.914356 7.231398 8.760356 9.171362 2.547481 3.107480 7.650094 6.419771 10.347484 8.933983 9.335639 1.787553 0.000000 5.266769 6.445035 4.271108 5.920807 6.502814 2.837494 6.726527 7.947135 2.197559 7.724078 8.400220 1.106272 8.729980 6.855364 7.295886 4.788628 4.439535 6.755522 5.321842 6.423658 5.815169 2.628443 3.159911 6.171281 7.424944 8.226000 8.675948 3.107775 2.547086 8.389072 7.306917 9.473764 7.919533 8.384495 1.787712 1.785191 0.000000 6.037886 6.585773 7.181951 4.770749 7.666271 7.416513 3.537856 8.520521 8.770543 2.205046 9.725798 9.330884 1.105670 7.191564 5.871381 7.330794 8.103035 4.904211 4.929172 7.327652 8.431542 7.587866 6.646038 3.829257 3.819566 9.000675 7.996090 8.817515 9.560128 2.529909 2.528901 10.412271 10.370273 9.503885 10.342011 8.767578 9.516580 0.000000 5.265516 5.511440 6.618440 4.280862 6.403909 7.055113 2.839299 7.101213 8.534132 2.197890 8.224863 9.245382 1.106505 6.221190 4.656785 6.935711 7.376879 4.477725 4.802082 5.992966 7.286893 7.074230 6.504432 3.168616 2.616831 7.676568 6.478489 8.714780 9.162109 2.548010 3.107509 8.852638 8.958119 7.947188 10.302703 8.871677 9.312159 1.787568 0.000000 5.263735 5.935080 6.427397 4.267261 6.770268 6.465049 2.836684 7.767376 7.892267 2.197241 8.805653 8.333601 1.106304 6.754266 5.339095 6.827364 7.290196 4.790191 4.428919 6.236232 7.470316 6.413456 5.746824 2.623228 3.165666 8.406224 7.348662 8.147872 8.643077 3.107593 2.546463 9.587731 9.388157 8.445803 9.399826 7.827634 8.343031 1.787867 1.785170 0.000000 C12H27N 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 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406776 0.4345712 0.2338644 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= 8778 NPrTT= 42549 LenC2= 7955 LenP2D= 25152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.072063498385 -527.197828406785 -0.125764908400 -527.457919385626 -0.260090978841 -527.457883826452 0.000035559174 -527.458775930573 -0.000892104121 -527.458857721864 -0.000081791291 -527.458862135964 -0.000004414100 -527.458747988471 0.000114147492 -527.458748206872 -0.000000218401 -527.458748201096 0.000000005776 -527.458748216448 -0.000000015352 -527.458748216892 -0.000000000444 -527.458748216924 -0.000000000032 -527.458748216933 -0.000000000009 -527.458748217 14 5.244284169629e+02 -2.869956756187e+03 9.943578808383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137520. IVT= 123090 IEndB= 123090 NGot= 2818572288 MDV= 2673600489 LenX= 2673600489 LenY= 2673566192 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= 17020 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148025908. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 1.14D+02 2.08D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 9.60D+00 3.91D-01. 120 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 2.43D-02 1.25D-02. 119 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.99D-06 1.39D-04. 39 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 5.72D-11 7.26D-07. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.37D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 521 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.971 0.009 151.531 -0.048 0.031 118.336 211.589 -0.019 211.588 -0.011 0.017 198.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.400S 2017-04-14T21:44:06.000+02:00 -13.97421 -9.90657 -9.90650 -9.90649 -9.88616 -9.88605 -9.88604 -9.87942 -9.87925 -9.87924 -9.87704 -9.87696 -9.87696 -0.82308 -0.71080 -0.71066 -0.69762 -0.64788 -0.64776 -0.61142 -0.56165 -0.56142 -0.51865 -0.50953 -0.50935 -0.49473 -0.42269 -0.42223 -0.40954 -0.39467 -0.39436 -0.38298 -0.36608 -0.36595 -0.35105 -0.34923 -0.34916 -0.33379 -0.32342 -0.32335 -0.31268 -0.29868 -0.29840 -0.28762 -0.28534 -0.28272 -0.28255 -0.27522 -0.27394 -0.27382 -0.26362 -0.26345 -0.14830 0.08325 0.08614 0.08651 0.09393 0.10284 0.10289 0.10487 0.11682 0.11717 0.12290 0.14794 0.14813 0.15912 0.15917 0.15957 0.16191 0.16242 0.16744 0.17500 0.17507 0.17573 0.18155 0.18332 0.18351 0.18907 0.19380 0.19441 0.19807 0.21137 0.21172 0.22363 0.22411 0.22496 0.24238 0.24249 0.24984 0.25658 0.25784 0.25907 0.27832 0.27859 0.27873 0.28288 0.29044 0.29122 0.31035 0.31791 0.31805 0.32709 0.33383 0.33432 0.34200 0.34759 0.34800 0.38364 0.38485 0.38559 0.41409 0.41435 0.41838 0.44057 0.45133 0.45252 0.47069 0.47777 0.47839 0.50113 0.50768 0.50842 0.51387 0.56456 0.56505 0.60602 0.60675 0.67468 0.71864 0.85381 0.85417 0.85472 0.86571 0.89212 0.89297 0.93324 0.93348 0.95225 0.97553 0.97857 0.97875 1.00884 1.00906 1.01063 1.04016 1.04126 1.04289 1.07964 1.08034 1.08560 1.09301 1.09388 1.10413 1.11147 1.11261 1.13838 1.14049 1.14236 1.18639 1.18782 1.19983 1.21783 1.22364 1.22623 1.25896 1.32380 1.32548 1.41685 1.49488 1.49687 1.60058 22.48956 22.52654 22.52678 22.59017 22.61402 22.61437 22.65297 22.65673 22.65705 22.67101 22.69027 22.69100 31.57923 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 37 38 39 40 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104176 -0.357694 -0.358412 -0.358618 -0.358453 -0.358345 -0.357833 -0.340130 -0.340601 -0.340171 -0.695346 -0.695156 -0.695429 0.177485 0.198515 0.178227 0.198700 0.178829 0.198387 0.208048 0.184601 0.208033 0.185124 0.207504 0.185541 0.190499 0.190964 0.190615 0.190836 0.190944 0.190476 0.214250 0.209218 0.212207 0.214164 0.209249 0.212176 0.214175 0.209392 0.212204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.104176 0.018306 0.018515 0.018598 0.034196 0.034811 0.035213 0.041334 0.040849 0.041249 -0.059671 -0.059567 -0.059658 0.00000 3.10033436e-03 -1.95203494e-04 -2.97577614e-01 1.51971112e+02 8.78693161e-03 1.51531294e+02 -4.82365742e-02 3.05875874e-02 1.18336428e+02 -5.3527 -0.0002 0.0005 0.0006 5.1668 9.4823 30.3732 37.9836 39.9747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0067 37.9699 39.9238 43.1561 54.3889 62.4268 97.2056 110.0605 114.5143 151.8366 156.4466 179.0192 218.6537 232.4406 234.2441 252.1996 278.4536 282.1228 302.7305 396.3289 396.8686 452.0707 505.0593 505.8480 729.3553 731.2543 732.2963 787.8334 792.5287 794.2226 828.1869 897.6126 897.7274 898.5841 924.1344 925.6448 927.9705 1008.8684 1009.1812 1031.3937 1067.1802 1068.1517 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2.3747 2.3964 2.3279 2.2377 2.2388 2.0439 2.2716 2.2818 1.7530 2.0638 2.0715 1.3465 1.4468 1.4607 1.2692 1.3086 1.3097 1.0737 1.0924 1.0924 1.1588 1.2637 1.2617 1.5033 1.5173 1.5241 1.4018 1.3829 1.4210 1.2157 1.2166 1.2433 1.0702 1.0704 1.0734 1.0694 1.0702 1.0781 1.0424 1.0428 1.0425 1.0733 1.0673 1.0657 1.0842 1.0871 1.0897 1.0714 1.0713 1.0707 1.0586 1.0587 1.0586 1.0374 1.0377 1.0374 1.0596 1.0602 1.0607 1.0973 1.0973 1.0974 1.0865 1.0892 1.0894 1.1024 1.1011 1.1014 1.1005 1.1005 1.1006 1.0995 1.0995 1.0995 0.0010 0.0026 0.0028 0.0029 0.0027 0.0036 0.0150 0.0165 0.0177 0.0366 0.0386 0.0417 0.0321 0.0357 0.0360 0.1395 0.1126 0.1148 0.1402 0.2804 0.2809 0.3372 0.4508 0.4527 0.3373 0.3389 0.3392 0.4466 0.4370 0.4391 1.6125 0.8233 0.8234 0.8225 0.6298 0.6405 0.6155 1.8395 1.8347 2.1747 1.5935 1.6109 1.5867 1.5549 1.5595 1.4719 1.6549 1.6631 1.3550 1.7211 1.7295 1.1846 1.2980 1.3133 1.1923 1.2406 1.2434 1.0352 1.0582 1.0597 1.1317 1.2574 1.2608 1.5962 1.6120 1.6220 1.5434 1.5289 1.5915 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