Gaussian 09 GINC-KIMIK2033 CBGUSER 000257034 EM64L-G09RevD.01 23-Feb-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 282.2307999999998 0 1 AuxInfo=1/0/N:18,17,23,15,16,12,13,21,22,10,11,8,9,19,20,4,6,5,14,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,23.1/rA:42O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s6;s6;s8;s9;s2;s10;s11;s12s13;s15s16;s14;s14;s19;s20;s21s22;s3;s4;s4;s8;s9;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18015.inp" -scrdir="/scratch/" chk=000257034.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 000257034 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 16 14 12 12 12 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 7 7 14 29 4 5 7 24 6 25 26 8 9 10 11 12 27 13 28 15 30 16 31 17 32 17 33 19 20 18 34 18 35 36 37 21 38 22 39 23 40 23 41 42 1.2149 1.4098 1.4329 1.0234 1.5439 1.5113 1.5382 1.1228 1.5051 1.1095 1.114 1.4034 1.4021 1.4025 1.4035 1.3966 1.0911 1.3982 1.0883 1.3981 1.0876 1.3962 1.0938 1.3991 1.0896 1.398 1.0891 1.4117 1.4052 1.398 1.0884 1.3993 1.0889 1.0885 1.0876 1.3948 1.0864 1.3957 1.0947 1.3988 1.0897 1.3984 1.0902 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 4 4 4 5 5 7 3 3 3 6 6 25 3 3 8 4 4 10 1 1 2 5 5 12 5 5 13 6 6 15 6 6 16 8 8 17 9 9 17 2 2 19 10 10 18 11 11 18 12 12 13 15 15 16 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 29 29 5 7 24 7 24 24 6 25 26 25 26 26 8 9 9 10 11 11 2 3 3 12 27 27 13 28 28 15 30 30 16 31 31 17 32 32 17 33 33 19 20 20 18 34 34 18 35 35 13 36 36 16 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 126.2227 118.2936 115.3728 110.5658 110.2912 107.6529 109.7869 110.0453 108.4493 111.4446 109.4645 109.6342 110.7065 110.1039 105.3036 120.422 119.792 119.7836 120.3288 119.9998 119.6714 122.692 124.0452 113.2627 119.9952 119.9826 120.0222 119.9533 120.3896 119.6548 120.0146 120.1985 119.7864 120.0783 119.5881 120.333 120.1982 119.8094 119.9924 120.2254 119.7994 119.9752 117.1358 122.5249 120.3375 120.2227 119.8174 119.9598 120.1941 119.8188 119.9872 119.8438 120.0493 120.1068 119.8188 120.1166 120.0646 119.3448 120.9022 119.7529 119.2763 120.4956 120.2279 120.5941 119.5359 119.87 120.7847 119.3288 119.8865 119.6626 120.1502 120.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 29 29 7 7 29 29 5 5 5 7 7 7 24 24 24 4 4 7 7 24 24 4 4 5 5 24 24 3 3 25 25 26 26 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 5 5 27 27 5 5 28 28 6 6 30 30 6 6 31 31 8 8 32 32 9 9 33 33 2 2 20 20 2 2 19 19 10 10 34 34 11 11 35 35 14 14 38 38 14 14 39 39 19 19 40 40 20 20 41 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 3 1 3 19 20 19 20 6 25 26 6 25 26 6 25 26 8 9 8 9 8 9 1 2 1 2 1 2 10 11 10 11 10 11 12 27 12 27 13 28 13 28 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 18 34 18 34 18 35 18 35 13 36 13 36 12 36 12 36 21 38 21 38 22 39 22 39 16 37 16 37 15 37 15 37 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 0.427 -179.4263 -175.5533 4.5934 -177.2649 3.2324 -1.182 179.3153 155.4785 32.6771 -82.366 -82.9064 154.2922 39.2491 35.241 -87.5605 157.3965 70.1665 -109.2692 -51.7457 128.8186 -171.0387 9.5256 -12.3763 167.4747 109.6996 -70.4494 -130.0335 49.8175 -97.0454 82.9453 25.0416 -154.9677 141.0705 -38.9388 -179.6726 0.4098 -0.2368 179.8455 179.5971 0.1496 0.1578 -179.2897 -179.8383 -0.078 0.1709 179.9313 179.8809 -0.3997 -0.1284 179.5911 0.1276 -179.8609 -179.9548 0.0568 0.0308 -179.8945 179.4824 -0.4428 -0.1043 179.8134 -179.8657 0.0521 0.0188 -179.9574 -179.6985 0.3252 0.0612 -179.995 -179.9504 -0.0066 -0.1406 179.9157 179.7845 -0.1593 -179.3969 0.6406 0.1173 -179.8452 179.3848 -0.7581 -0.1025 179.7547 -0.0058 179.9304 -179.9234 0.0127 0.0486 -179.8876 -179.9752 0.0886 -0.0504 179.9734 179.9126 -0.0637 0.0208 -179.9974 -179.8367 0.1451 -0.0304 179.999 179.9458 -0.0248 0.0456 -179.9838 -179.9362 0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13442 LenP2D= 42212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00337 0.00562 0.00636 0.01255 0.01375 0.01458 0.01526 0.01533 0.01769 0.01988 0.02044 0.02048 0.02062 0.02074 0.02082 0.02086 0.02087 0.02098 0.02104 0.02105 0.02107 0.02108 0.02110 0.02112 0.02113 0.02114 0.02116 0.02118 0.02120 0.02120 0.02130 0.02132 0.02134 0.03802 0.04763 0.04883 0.05247 0.05654 0.06150 0.09224 0.12786 0.15618 0.15890 0.15909 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16014 0.16023 0.17947 0.19718 0.21829 0.21959 0.21994 0.22000 0.22002 0.22011 0.22526 0.22852 0.23352 0.23490 0.23624 0.23656 0.24606 0.25196 0.25699 0.27882 0.29349 0.31222 0.31638 0.32193 0.32624 0.32749 0.33883 0.34482 0.34690 0.34782 0.34854 0.34866 0.34918 0.34931 0.34950 0.34990 0.35016 0.35063 0.35094 0.35189 0.35207 0.36620 0.40793 0.41291 0.41532 0.41649 0.41693 0.41729 0.42118 0.43790 0.44180 0.45064 0.45233 0.45332 0.45522 0.45726 0.45842 0.45885 0.45964 0.46107 0.46309 0.49432 0.54478 0.81866 RFO step: Lambda=-3.65402512D-09. 1 2 0.00066181 0.00000028 0.00000017 0.00000001 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 R40 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.39832 2.62734 2.69424 1.93294 2.95931 2.89934 2.92184 2.09511 2.87645 2.08964 2.08777 2.68271 2.67896 2.68309 2.68277 2.66778 2.07085 2.67154 2.07445 2.67112 2.07491 2.67012 2.07134 2.67377 2.07097 2.67098 2.07102 2.68613 2.68463 2.67290 2.07154 2.67266 2.07109 2.07066 2.07101 2.66255 2.07506 2.66793 2.06177 2.67339 2.07031 2.67134 2.07085 2.06948 2.25394 2.01965 2.00956 1.94350 1.91658 1.87778 1.92475 1.89045 1.90978 1.97176 1.87434 1.87457 1.92650 1.93204 1.88115 2.11088 2.09679 2.07510 2.10385 2.11076 2.06839 2.16245 2.12704 1.99339 2.10099 2.08238 2.09965 2.10734 2.08732 2.08851 2.11052 2.08314 2.08942 2.10676 2.07912 2.09729 2.10155 2.08865 2.09297 2.09501 2.09251 2.09567 2.04570 2.14805 2.08944 2.09511 2.09349 2.09455 2.09943 2.09005 2.09370 2.08637 2.09881 2.09801 2.08615 2.09773 2.09929 2.10028 2.09231 2.09060 2.08064 2.08319 2.11936 2.09852 2.08617 2.09849 2.11676 2.07509 2.09134 2.08074 2.09983 2.10262 -0.02029 3.09466 3.13006 -0.03817 3.13333 -0.00943 -0.01698 3.12344 2.95180 0.82340 -1.19585 -1.19440 2.96038 0.94114 0.88275 -1.24565 3.01828 1.20905 -1.90135 -0.92323 2.24956 -3.01271 0.16008 -0.75532 2.41230 1.39274 -1.72282 -2.81270 0.35493 -1.55421 1.56643 0.54460 -2.61794 2.62592 -0.53662 -3.11173 0.04933 -0.00095 -3.12307 3.10965 -0.02570 -0.00139 -3.13674 3.11845 -0.03829 -0.00269 3.12375 -3.11860 0.01758 0.00246 3.13864 0.00302 -3.13671 3.12496 -0.01478 0.00167 -3.14075 3.13701 -0.00541 0.00053 3.13415 -3.12586 0.00776 -0.00006 -3.13943 -3.13619 0.00763 -0.00274 3.14074 3.13700 -0.00272 0.00040 3.14012 -3.14036 -0.00065 3.13968 -0.00163 -0.00078 3.14109 -3.13978 0.00311 0.00062 -3.13968 0.00191 3.13770 -3.13170 0.00408 -0.00214 -3.13793 3.13722 0.00144 0.00046 -3.14120 -3.14141 0.00011 -0.00014 3.14142 3.14013 -0.00149 0.00002 3.14137 -3.14150 -0.00015 -0.00017 -3.14153 3.14145 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00005 0.00003 -0.00003 0.00003 -0.00009 0.00001 -0.00011 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00011 0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00009 0.00010 0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00003 0.00003 -0.00006 0.00001 -0.00008 0.00002 -0.00009 0.00001 0.00005 0.00000 -0.00002 -0.00006 0.00001 0.00005 -0.00009 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00009 0.00003 0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00005 0.00008 0.00004 0.00011 0.00017 0.00012 0.00018 0.00012 0.00006 0.00006 0.00011 0.00005 0.00005 0.00009 0.00003 0.00004 0.00005 0.00005 0.00010 0.00010 0.00011 0.00011 0.00002 0.00007 0.00004 0.00008 0.00002 0.00006 0.00104 0.00100 0.00114 0.00110 0.00106 0.00102 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00015 -0.00003 -0.00020 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00001 -0.00003 0.00017 0.00014 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00004 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00005 -0.00003 2.39832 2.62734 2.69426 1.93293 2.95927 2.89934 2.92187 2.09510 2.87646 2.08966 2.08777 2.68273 2.67895 2.68308 2.68277 2.66777 2.07086 2.67156 2.07445 2.67112 2.07492 2.67013 2.07134 2.67378 2.07097 2.67097 2.07102 2.68613 2.68464 2.67291 2.07154 2.67268 2.07109 2.07066 2.07101 2.66257 2.07506 2.66792 2.06177 2.67339 2.07031 2.67135 2.07086 2.06949 2.25394 2.01968 2.00954 1.94354 1.91652 1.87781 1.92476 1.89043 1.90978 1.97172 1.87443 1.87459 1.92652 1.93200 1.88110 2.11087 2.09680 2.07510 2.10385 2.11074 2.06841 2.16244 2.12702 1.99340 2.10099 2.08237 2.09966 2.10734 2.08733 2.08850 2.11051 2.08316 2.08941 2.10675 2.07908 2.09734 2.10156 2.08866 2.09297 2.09501 2.09249 2.09568 2.04570 2.14804 2.08945 2.09511 2.09350 2.09455 2.09942 2.09006 2.09370 2.08637 2.09880 2.09801 2.08616 2.09772 2.09928 2.10027 2.09232 2.09060 2.08064 2.08317 2.11938 2.09853 2.08618 2.09848 2.11675 2.07510 2.09133 2.08074 2.09982 2.10262 -0.02020 3.09471 3.13014 -0.03813 3.13344 -0.00927 -0.01686 3.12362 2.95191 0.82345 -1.19579 -1.19429 2.96043 0.94119 0.88284 -1.24562 3.01832 1.20910 -1.90130 -0.92313 2.24966 -3.01260 0.16019 -0.75530 2.41237 1.39278 -1.72274 -2.81268 0.35499 -1.55317 1.56743 0.54574 -2.61684 2.62698 -0.53560 -3.11173 0.04931 -0.00094 -3.12309 3.10964 -0.02572 -0.00139 -3.13675 3.11846 -0.03834 -0.00264 3.12374 -3.11859 0.01742 0.00243 3.13844 0.00302 -3.13671 3.12498 -0.01475 0.00167 -3.14073 3.13702 -0.00537 0.00049 3.13414 -3.12584 0.00781 -0.00006 -3.13946 -3.13601 0.00777 -0.00274 3.14074 3.13699 -0.00272 0.00040 3.14011 -3.14038 -0.00067 3.13971 -0.00160 -0.00080 3.14107 -3.13978 0.00310 0.00067 -3.13963 0.00192 3.13770 -3.13172 0.00405 -0.00214 -3.13791 3.13726 0.00149 0.00045 -3.14119 -3.14142 0.00013 -0.00019 3.14143 3.14009 -0.00148 0.00004 3.14137 -3.14151 -0.00018 -0.00017 -3.14150 3.14140 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002988 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374948e-08 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 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 7 7 14 29 4 5 7 24 6 25 26 8 9 10 11 12 27 13 28 15 30 16 31 17 32 17 33 19 20 18 34 18 35 36 37 21 38 22 39 23 40 23 41 42 1.2691 1.3903 1.4257 1.0229 1.566 1.5343 1.5462 1.1087 1.5221 1.1058 1.1048 1.4196 1.4176 1.4198 1.4197 1.4117 1.0958 1.4137 1.0977 1.4135 1.098 1.413 1.0961 1.4149 1.0959 1.4134 1.0959 1.4214 1.4206 1.4144 1.0962 1.4143 1.096 1.0957 1.0959 1.409 1.0981 1.4118 1.091 1.4147 1.0956 1.4136 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 4 4 4 5 5 7 3 3 3 6 6 25 3 3 8 4 4 10 1 1 2 5 5 12 5 5 13 6 6 15 6 6 16 8 8 17 9 9 17 2 2 19 10 10 18 11 11 18 12 12 13 15 15 16 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 29 29 5 7 24 7 24 24 6 25 26 25 26 26 8 9 9 10 11 11 2 3 3 12 27 27 13 28 28 15 30 30 16 31 31 17 32 32 17 33 33 19 20 20 18 34 34 18 35 35 13 36 36 16 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 129.1415 115.7177 115.1391 111.3543 109.8119 107.5887 110.2799 108.315 109.4226 112.9737 107.3917 107.4048 110.3802 110.6978 107.7821 120.9446 120.1374 118.8943 120.5416 120.9378 118.51 123.8991 121.8703 114.2126 120.3779 119.3118 120.3009 120.7417 119.5947 119.6627 120.9242 119.355 119.7152 120.7083 119.1249 120.1661 120.4102 119.6711 119.9186 120.0353 119.8917 120.073 117.2098 123.0742 119.7159 120.0411 119.9484 120.0089 120.2883 119.7512 119.9603 119.5404 120.2527 120.2069 119.5278 120.191 120.2804 120.3372 119.8803 119.7825 119.2118 119.3577 121.4304 120.2365 119.5289 120.2346 121.2812 118.894 119.8248 119.2173 120.3114 120.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 29 29 7 7 29 29 5 5 5 7 7 7 24 24 24 4 4 7 7 24 24 4 4 5 5 24 24 3 3 25 25 26 26 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 5 5 27 27 5 5 28 28 6 6 30 30 6 6 31 31 8 8 32 32 9 9 33 33 2 2 20 20 2 2 19 19 10 10 34 34 11 11 35 35 14 14 38 38 14 14 39 39 19 19 40 40 20 20 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 3 1 3 19 20 19 20 6 25 26 6 25 26 6 25 26 8 9 8 9 8 9 1 2 1 2 1 2 10 11 10 11 10 11 12 27 12 27 13 28 13 28 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 18 34 18 34 18 35 18 35 13 36 13 36 12 36 12 36 21 38 21 38 22 39 22 39 16 37 16 37 15 37 15 37 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -1.1628 177.3111 179.3391 -2.187 179.5265 -0.5404 -0.9729 178.9602 169.1254 47.1771 -68.5172 -68.4342 169.6174 53.9231 50.5776 -71.3707 172.935 69.2733 -108.9395 -52.897 128.8902 -172.6154 9.1718 -43.2769 138.2146 79.7983 -98.7101 -161.1556 20.3359 -89.0499 89.7498 31.2034 -149.9969 150.4541 -30.7461 -178.289 2.8264 -0.0544 -178.939 178.1697 -1.4726 -0.0796 -179.7218 178.6741 -2.1941 -0.1544 178.9775 -178.6827 1.0071 0.1409 179.8307 0.1732 -179.7205 179.0468 -0.847 0.0955 -179.9518 179.7375 -0.3098 0.0303 179.5734 -179.0984 0.4447 -0.0036 -179.8763 -179.6903 0.4371 -0.1568 179.9509 179.7367 -0.1557 0.0231 179.9154 -179.9296 -0.0373 179.8906 -0.0934 -0.0448 179.9712 -179.8961 0.1779 0.0354 -179.8906 0.1095 179.7768 -179.4334 0.234 -0.1228 -179.7899 179.7496 0.0825 0.0265 -179.9777 -179.9895 0.0063 -0.0083 179.9901 179.9162 -0.0855 0.0009 179.9871 -179.9949 -0.0087 -0.01 -179.9962 179.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 282.2307999999998 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2.175048 2.156898 2.724980 2.181718 3.458030 2.606557 3.120734 3.716289 4.612243 4.017941 3.938721 4.280661 4.731359 4.840972 4.969409 4.655628 4.948605 6.052709 6.276268 6.755744 0.000000 3.928413 4.547704 2.170330 1.105791 2.670861 2.170723 3.479723 3.381887 3.343342 2.704025 3.420183 4.437684 4.410754 5.907168 4.095865 4.598979 4.873965 4.873684 6.916156 6.514723 8.251612 7.918980 8.700990 2.549072 0.000000 2.579215 4.031768 2.169787 1.104802 2.842116 2.173997 2.698188 2.989755 4.066367 3.420681 2.714857 4.261713 5.078021 5.176127 4.605801 4.105949 5.161503 4.882710 6.417121 5.422004 7.615640 6.802205 7.790371 3.069083 1.785933 0.000000 2.527491 4.000177 2.769153 3.158152 2.177030 4.507280 2.828552 1.095848 3.435204 5.688524 4.935832 2.180584 3.922141 4.923709 6.940648 6.335990 3.446700 7.220251 6.176524 5.006061 7.261246 6.300521 7.323056 3.822437 3.562038 2.597185 0.000000 5.005719 4.202055 2.755523 3.755259 2.179881 4.727067 3.962549 3.439282 1.097749 4.873420 5.907712 3.916375 2.177089 5.502850 6.119232 6.970955 3.441054 7.066887 5.994265 6.568084 7.362713 7.831671 8.190726 2.340032 3.487728 4.496639 4.343144 0.000000 3.219037 1.022867 2.516582 3.843182 3.351457 4.086591 2.052679 4.334822 3.830214 4.613297 4.472780 5.442377 5.054527 2.077983 5.392165 5.270879 5.751551 5.688590 2.532958 3.380091 3.939040 4.521113 4.757247 2.142791 4.539837 4.426220 4.513812 3.631978 0.000000 5.326670 5.137693 3.480389 2.754762 4.489988 2.179447 4.588016 5.587235 4.763432 1.097997 3.436057 6.676962 6.006694 6.409265 2.177658 3.917024 6.862493 3.442439 7.076017 7.266711 8.399111 8.557611 9.072800 3.032276 2.494861 3.741783 5.804050 4.297805 4.815828 0.000000 2.661661 3.958230 3.487637 2.757825 4.752377 2.175233 3.059411 5.031790 5.988926 3.432805 1.096106 6.411191 7.189777 4.626621 3.920168 2.180473 7.373901 3.445425 5.822582 4.596393 6.783221 5.769533 6.768584 4.040835 3.743727 2.507915 4.404369 6.178373 4.554421 4.340229 0.000000 4.941087 5.981142 4.743150 5.240753 3.446642 6.729396 5.072329 2.173868 3.914534 7.725479 7.355826 1.095908 3.437635 6.829433 9.079448 8.765356 2.179386 9.544991 7.892758 6.954229 8.915462 8.100793 9.016452 5.583038 5.223956 4.802607 2.507171 5.012276 6.299004 7.574633 6.883509 0.000000 6.562741 6.112805 4.735908 5.624767 3.451021 6.881169 5.779745 3.922317 2.178063 7.149413 8.041779 3.438942 1.095936 7.251232 8.469974 9.235574 2.179739 9.430519 7.742191 8.144993 8.988713 9.334081 9.725453 4.693451 5.180117 6.049359 5.018056 2.503171 5.694438 6.496895 8.134903 4.346189 0.000000 6.733633 6.370850 5.460827 4.732903 6.740019 3.455098 6.104966 7.815690 7.102243 2.178694 3.920247 9.021010 8.412431 7.332474 1.096210 3.438884 9.291482 2.180197 7.792822 8.120569 8.924529 9.208323 9.584334 4.937250 4.796083 5.554350 7.853759 6.535642 6.077416 2.505023 5.016348 9.882996 8.873662 0.000000 4.906158 5.472500 5.469749 4.734657 6.921796 3.451101 5.062601 7.431164 7.981847 3.915072 2.175902 8.828675 9.299592 5.847638 3.438367 1.095972 9.679372 2.179363 6.686246 5.860164 7.434752 6.703778 7.449327 5.619770 5.548966 4.807744 6.885021 7.907251 5.881915 5.012967 2.507644 9.365300 10.140767 4.346592 0.000000 6.546885 6.823824 5.475424 6.198273 3.941589 7.678169 6.207821 3.445823 3.442948 8.320242 8.627259 2.182838 2.181017 7.805143 9.716736 9.980139 1.095746 10.474638 8.561767 8.313383 9.676547 9.457819 10.094061 5.915115 5.871747 6.172967 4.352283 4.346828 6.768386 7.860710 8.421922 2.513557 2.513892 10.315469 10.753256 0.000000 6.579397 6.515820 6.231714 5.469130 7.710364 3.947185 6.297640 8.558638 8.432931 3.443646 3.445830 9.912391 9.806376 7.099662 2.181922 2.182765 10.480513 1.095933 7.623741 7.535922 8.489868 8.409244 8.860562 5.972721 5.949337 5.959001 8.287945 8.055526 6.536923 4.348218 4.351918 10.632406 10.452847 2.513823 2.514249 11.557081 0.000000 4.898956 2.639374 4.800520 6.071847 5.504374 6.070218 4.026130 6.347394 5.802333 6.455615 6.159895 7.308947 6.845584 2.186655 6.895376 6.617959 7.537089 6.973323 1.098075 3.452773 2.174374 3.912347 3.441446 4.367803 6.808451 6.596809 6.470614 5.507987 2.291334 6.734597 6.201636 8.082410 7.325207 7.460333 6.994859 8.445829 7.584286 0.000000 2.208122 2.744450 4.326539 5.019338 5.008265 5.252800 2.790877 4.952288 6.175366 6.434313 4.710879 6.071409 7.108443 2.174489 7.052441 5.521408 7.067106 6.655831 3.442750 1.091041 3.928339 2.188611 3.456218 4.895901 6.058766 4.751499 4.316050 6.557437 3.748002 7.076915 3.971236 6.370712 8.055212 8.048141 5.523042 7.989030 7.420677 4.349038 0.000000 6.429510 4.599084 7.015916 8.212056 7.686264 8.114174 5.921206 8.280732 8.097815 8.603681 7.874230 9.180281 9.020085 3.444539 8.852239 8.143323 9.528386 8.631841 2.169560 3.932896 1.095560 3.436569 2.182312 6.749065 9.066577 8.560428 8.225684 7.917272 4.620334 9.032734 7.738698 9.784932 9.516609 9.441283 8.223699 10.359186 9.067402 2.494345 5.023844 0.000000 4.718365 4.661478 6.707465 7.476188 7.346499 7.530200 5.166171 7.274477 8.376254 8.595589 6.807798 8.236828 9.228417 3.432013 8.982145 7.286114 9.168645 8.383459 3.910114 2.165454 3.434266 1.095849 2.177170 7.108454 8.527452 7.243666 6.672627 8.686855 5.492040 9.299117 6.105742 8.434143 10.096334 9.919296 7.019324 9.997720 8.936248 5.008189 2.510408 4.345480 0.000000 6.376543 5.358562 7.776901 8.790198 8.439356 8.721948 6.365125 8.670511 9.174284 9.511638 8.152153 9.581528 10.043973 3.934437 9.760124 8.438011 10.235823 9.252922 3.441384 3.453301 2.182772 2.183499 1.095123 7.846802 9.785215 8.835024 8.321802 9.252158 5.831817 10.125868 7.714927 9.947540 10.728582 10.529389 8.246349 11.045153 9.677629 4.346261 4.361637 2.519066 2.513983 0.000000 0.2359476 0.2068231 0.1268756 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= 257 257 257 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13461 LenP2D= 42127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.963000211125 -939.997243537188 -0.034243326063 -940.221024030581 -0.223780493393 -939.578415246145 0.642608784437 -940.304076056385 -0.725660810241 -940.355865217282 -0.051789160896 -940.358363828779 -0.002498611498 -940.358490045579 -0.000126216800 -940.358520697624 -0.000030652045 -940.358520774865 -0.000000077241 -940.358520702587 0.000000072278 -940.358521248135 -0.000000545548 -940.358521472412 -0.000000224277 -940.358521502433 -0.000000030021 -940.358521504937 -0.000000002504 -940.358521505100 -0.000000000163 -940.358521505109 -0.000000000009 -940.358521505 17 9.364126349668e+02 -5.660756799964e+03 2.046886692726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21704547e-01 5.42943212e-01 1.06163881e+00 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 8 7 6 6 6 6 6 6 6 6 6 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 -0.018145808 -0.015892063 -0.067564655 -0.002727287 -0.000898512 -0.006818171 -0.000730803 -0.004328679 0.006021854 0.009102387 -0.001897630 -0.010851253 -0.007882015 -0.004021615 0.005150372 0.006983408 0.006004861 -0.006487576 0.009439016 0.020216140 0.070315205 -0.001997296 -0.000120715 -0.007276471 0.000593702 -0.000736265 0.003943421 0.002674675 -0.000525876 0.002749636 -0.006028672 0.004885299 -0.006640970 0.002306369 0.004884817 -0.008991267 0.005597907 0.001468169 0.009840901 0.017279431 -0.007631703 0.008426335 0.004124002 -0.006859410 0.007656687 -0.009194233 -0.002268437 -0.003375262 0.007850932 0.007563918 0.001253580 -0.005583534 -0.008527437 0.001829183 0.001484687 -0.001501458 -0.000715669 0.002526448 -0.009374222 -0.013295091 -0.003376772 0.006999239 0.008281515 -0.005539956 0.000597612 -0.006033573 -0.009457059 0.005252179 -0.002821252 0.003094197 0.005185858 -0.007204643 -0.003120653 0.000257276 0.003610501 -0.001826025 0.001459477 0.005580455 -0.002138989 -0.000356587 -0.002931372 -0.002459572 -0.003786171 0.003982785 0.001901935 -0.002312102 -0.001100372 0.006063826 0.001644156 0.001783625 0.000861254 0.000167956 -0.000889260 0.001181905 0.002484004 -0.003241591 0.002361250 0.000861923 0.004053750 0.001939714 -0.003910505 0.003303793 -0.004307272 -0.001144625 -0.002140266 0.003470816 0.003436116 0.000589811 -0.002656128 -0.004996074 0.001195082 0.004559540 -0.000010432 0.005909260 -0.000371388 0.002551201 0.003777975 -0.001333312 0.002634534 0.003018293 -0.001658551 -0.000608080 -0.003219493 -0.004862079 0.003153867 -0.000675811 0.070315205 0.010385949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.370852227158 -940.370876819319 -0.000024592160 -940.370876749347 0.000000069971 -940.370876886170 -0.000000136823 -940.370876915660 -0.000000029490 -940.370876919436 -0.000000003775 -940.370876919692 -0.000000000256 -940.370876919710 -0.000000000018 -940.370876920 8 9.354100901650e+02 -5.632846078822e+03 2.033553468345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743253 -14.048894 -10.010066 -9.957424 -9.928726 -9.921490 -9.913084 -9.911224 -9.911143 -9.910011 -9.909596 -9.907858 -9.907183 -9.907108 -9.904990 -9.903840 -9.902648 -9.902462 -9.902244 -9.902191 -9.901353 -9.900913 -9.896549 -0.956485 -0.868574 -0.785349 -0.773402 -0.772555 -0.733542 -0.689569 -0.681550 -0.678180 -0.675940 -0.669153 -0.645564 -0.601442 -0.572570 -0.559782 -0.549786 -0.541290 -0.530279 -0.521702 -0.511950 -0.487799 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 1.13249 0.85918 0.96799 0.87634 1.25806 1.09250 1.03362 0.43524 0.40336 0.21698 1.15915 0.83106 0.82540 0.75194 1.01107 1.11766 0.98926 0.18814 0.41097 0.16108 1.17430 0.81386 0.71844 0.70727 0.86297 0.86504 0.90571 0.09412 0.08336 0.19514 1.17427 0.81409 0.72120 0.71564 0.89906 0.84513 0.92800 0.19064 0.08393 0.23740 1.17442 0.81390 0.75528 0.39489 0.83164 0.82459 0.91878 -0.00014 0.03826 -0.27586 1.17442 0.81394 0.75588 0.40047 0.85896 0.85037 0.86637 -0.08125 -0.02014 -0.12143 1.17455 0.81393 0.78507 0.30118 0.86007 0.76068 0.85029 0.09593 0.14115 0.00954 1.17437 0.81401 0.75214 0.55984 0.85825 0.82622 0.93223 0.12666 0.13675 0.18505 1.17439 0.81404 0.75096 0.55721 0.85652 0.83755 0.91806 0.16295 0.20044 0.18710 1.17440 0.81404 0.75074 0.55526 0.88008 0.85891 0.87172 0.21298 0.12416 0.18381 1.17440 0.81402 0.75327 0.56379 0.86007 0.86706 0.88424 0.09687 0.15355 0.22596 1.17442 0.81412 0.75499 0.53381 0.84826 0.82821 0.92690 0.09942 0.16328 0.09644 1.17442 0.81414 0.75526 0.52370 0.85166 0.82490 0.92704 0.12989 0.13430 0.08892 1.17440 0.81411 0.76704 0.29959 0.80908 0.80631 0.95397 -0.04415 0.13497 -0.20057 1.17442 0.81415 0.75522 0.51996 0.86277 0.86163 0.87857 0.05348 0.14863 0.16184 1.17442 0.81413 0.75533 0.52529 0.87780 0.85230 0.87290 0.17901 0.07600 0.10942 1.17442 0.81417 0.75525 0.53589 0.86179 0.83552 0.90475 0.18351 0.19766 -0.01977 1.17442 0.81418 0.75478 0.53495 0.87192 0.86692 0.86363 0.13139 0.16981 0.05988 1.17434 0.81412 0.74753 0.54961 0.89323 0.82001 0.91363 0.14721 0.23532 0.15674 1.17436 0.81409 0.75268 0.54937 0.90002 0.79907 0.92505 0.08956 0.19769 0.14511 1.17442 0.81416 0.75696 0.51321 0.88306 0.78814 0.93195 0.07018 0.19643 0.06821 1.17442 0.81412 0.75608 0.53404 0.88115 0.78245 0.93769 0.03920 0.19310 0.10444 1.17441 0.81419 0.75407 0.52904 0.90093 0.80044 0.90584 0.16897 0.22835 -0.02183 0.51639 0.26530 0.51214 0.26236 0.50940 0.23909 0.51164 0.21580 0.51698 0.25437 0.49706 0.19815 0.51656 0.25283 0.51310 0.22388 0.51590 0.25763 0.51621 0.25840 0.51644 0.26123 0.51615 0.25786 0.51581 0.25493 0.51608 0.25699 0.51574 0.26441 0.50615 0.18841 0.51598 0.25755 0.51570 0.25774 0.51565 0.25538 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 41 42 O N C C C C C C C C C 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 -0.275754 -0.445727 -0.420217 -0.609347 0.524247 0.502407 0.207610 -0.365543 -0.459221 -0.426114 -0.393226 -0.239851 -0.224232 0.485253 -0.230676 -0.236599 -0.243185 -0.241869 -0.451741 -0.346987 -0.196729 -0.216704 -0.254408 0.218309 0.225500 0.251510 0.272560 0.228644 0.304787 0.230618 0.263027 0.226463 0.225389 0.222328 0.225992 0.229257 0.226930 0.219850 0.305446 0.226474 0.226551 0.228978 0.00000 4.16305781e-03 1.61384400e-01 1.23373519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0106 0.4102 3.1358 3.1626 -124.0010 -134.4452 -124.4513 2.2801 2.2513 -2.4404 3.6315 -6.8127 3.1812 2.2801 2.2513 -2.4404 -16.3522 -9.4483 13.8590 -15.1296 62.5114 1.5013 -1.5244 14.9754 14.2621 -11.7488 -5653.2486 -5197.7586 -918.2612 35.6198 -72.3815 255.1083 -147.4975 -101.4860 0.2167 -1593.1042 -1018.5119 -963.6389 13.9833 -19.1907 7.2359 0 -940.3708769 7.346E-9 6.755E-6 2.6999588,-5.0651002,2.3651414,1.6951977,1.6737536,-1.8143589 C01 [X(C21H19N1O1)] 0.0041631 0.1613844 1.2337352 @ 0.000004407 0.000009040 0.000005761 0.000008057 -0.000001688 0.000004652 0.000002135 -0.000013004 0.000011458 -0.000000891 0.000014469 0.000007300 0.000000119 0.000000139 0.000011109 -0.000007447 -0.000003967 -0.000005413 -0.000005110 -0.000008235 -0.000013493 0.000005185 0.000005148 0.000003812 -0.000008113 -0.000010188 0.000008140 -0.000004308 0.000008157 0.000000118 0.000004617 -0.000002708 -0.000015445 0.000000360 -0.000003748 0.000010403 0.000002326 0.000000898 0.000014331 -0.000005805 0.000007280 -0.000005731 -0.000003687 -0.000004745 -0.000006224 -0.000001855 0.000001796 -0.000012566 0.000004371 -0.000000977 0.000018600 -0.000004412 -0.000000509 -0.000006086 0.000005894 -0.000004069 -0.000001568 0.000005197 -0.000000273 -0.000004584 -0.000006983 0.000001287 -0.000008131 0.000009199 0.000004954 -0.000012211 -0.000000716 0.000004670 -0.000000984 -0.000001042 0.000001496 -0.000001141 0.000004160 -0.000007066 -0.000004935 0.000003181 0.000001221 0.000001310 0.000004196 0.000000324 0.000006479 -0.000005222 -0.000004616 0.000009572 -0.000006515 -0.000001056 -0.000001485 -0.000003793 -0.000004134 -0.000000376 0.000005095 0.000007326 -0.000001485 0.000006884 0.000002430 0.000013146 -0.000003668 -0.000007241 0.000016396 -0.000007782 -0.000004365 -0.000006822 0.000000610 0.000003418 -0.000012273 0.000001913 -0.000002252 0.000017415 -0.000004324 -0.000000964 -0.000014183 -0.000005088 -0.000001788 -0.000002338 0.000006330 0.000002914 -0.000002149 -0.000004406 0.000000594 -0.000005874 0.000005843 0.000005657 -0.000006413 0.000001088 0.000004374 -0.000008095 282.2307999999998 AuxInfo=1/0/N:18,17,23,15,16,12,13,21,22,10,11,8,9,19,20,4,6,5,14,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,23.1/rA:42O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s6;s6;s8;s9;s2;s10;s11;s12s13;s15s16;s14;s14;s19;s20;s21s22;s3;s4;s4;s8;s9;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000257034 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:18,17,23,15,16,12,13,21,22,10,11,8,9,19,20,4,6,5,14,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,23.1/rA:42O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s6;s6;s8;s9;s2;s10;s11;s12s13;s15s16;s14;s14;s19;s20;s21s22;s3;s4;s4;s8;s9;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18867.inp" -scrdir="/scratch/" chk=000257034-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 000257034 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 16 14 12 12 12 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000256 0.000072 0.084075 0.026699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.701441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1723.5115809803 268 628 268 80 80 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 42 42 42 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 0 0 282.2307999999998 AuxInfo=1/0/N:18,17,23,15,16,12,13,21,22,10,11,8,9,19,20,4,6,5,14,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,23.1/rA:42O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s6;s6;s8;s9;s2;s10;s11;s12s13;s15s16;s14;s14;s19;s20;s21s22;s3;s4;s4;s8;s9;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347758 0.000000 2.464454 2.467171 0.000000 2.926833 3.684010 1.566001 0.000000 3.199252 3.353287 1.534266 2.560491 0.000000 3.501884 3.966774 2.574888 1.522150 3.915454 0.000000 1.269134 1.390329 1.546172 2.546435 2.527664 3.128268 0.000000 3.184245 4.055816 2.570860 3.222892 1.419631 4.680393 3.048989 0.000000 4.538100 4.159381 2.558860 3.566847 1.417645 4.801874 3.684899 2.443351 0.000000 4.804032 4.772228 3.415550 2.555257 4.678444 1.419831 4.205579 5.668694 5.226111 0.000000 3.340631 4.103011 3.426992 2.560134 4.827639 1.419661 3.343404 5.372516 5.898152 2.440404 0.000000 4.504311 5.248735 3.867760 4.501290 2.456687 5.999356 4.389442 1.411727 2.818639 6.895365 6.755760 0.000000 5.548605 5.333885 3.864124 4.756576 2.461147 6.097293 4.857171 2.826390 1.413721 6.538726 7.183599 2.443701 0.000000 2.998676 1.425730 3.857300 4.973421 4.638220 5.102303 2.543274 5.123249 5.434203 5.928387 4.919044 6.229752 6.492489 0.000000 5.716789 5.551709 4.655643 3.859039 6.013461 2.465079 5.183473 7.000237 6.556399 1.413494 2.824069 8.265811 7.895692 6.508137 0.000000 4.552906 4.985826 4.662251 3.860069 6.128917 2.461839 4.509360 6.760829 7.103130 2.819114 1.412969 8.148253 8.437046 5.601530 2.443923 0.000000 5.538790 5.799115 4.379714 5.142203 2.845845 6.611189 5.146291 2.452971 2.448811 7.276292 7.556476 1.414896 1.413419 6.844795 8.665919 8.901613 0.000000 5.616330 5.647609 5.173071 4.373204 6.638365 2.851256 5.313278 7.474319 7.391633 2.449570 2.452048 8.822642 8.755100 6.363399 1.414440 1.414314 9.399313 0.000000 4.395474 2.430332 4.853546 6.061193 5.584599 6.074649 3.769496 6.225479 6.112914 6.666135 5.957139 7.230533 7.138474 1.421440 7.107185 6.444866 7.647277 7.005528 0.000000 2.924282 2.502326 4.600043 5.495038 5.318766 5.632557 3.080700 5.467626 6.320142 6.658972 5.161031 6.555211 7.285804 1.420648 7.197933 5.836491 7.392733 6.832845 2.457790 0.000000 5.396376 3.731814 6.192817 7.349351 6.888540 7.299633 4.986405 7.398549 7.443025 7.919377 7.005997 8.349708 8.393640 2.455361 8.241696 7.366221 8.813837 7.981436 1.408962 2.837361 0.000000 4.287769 3.772146 5.994590 6.890996 6.673917 6.936293 4.487287 6.775560 7.610913 7.911394 6.344878 7.774683 8.516795 2.443181 8.317473 6.841194 8.593976 7.828919 2.814274 1.411805 2.439671 0.000000 5.361562 4.263549 6.684322 7.716356 7.367474 7.683736 5.285187 7.645736 8.114667 8.483066 7.182862 8.599648 9.023478 2.839317 8.799080 7.550705 9.249019 8.363580 2.448272 2.462523 1.414698 1.413610 0.000000 3.327153 2.527891 1.108682 2.175047 2.156897 2.724980 2.181718 3.458030 2.606556 3.120733 3.716289 4.612243 4.017941 3.938722 4.280662 4.731359 4.840972 4.969409 4.655628 4.948606 6.052709 6.276268 6.755745 0.000000 3.928413 4.547704 2.170330 1.105790 2.670862 2.170724 3.479723 3.381888 3.343342 2.704025 3.420183 4.437684 4.410754 5.907169 4.095865 4.598978 4.873965 4.873684 6.916155 6.514723 8.251612 7.918980 8.700990 2.549071 0.000000 2.579216 4.031768 2.169787 1.104802 2.842116 2.173997 2.698188 2.989755 4.066367 3.420680 2.714857 4.261714 5.078021 5.176128 4.605801 4.105948 5.161503 4.882710 6.417121 5.422005 7.615640 6.802205 7.790372 3.069082 1.785932 0.000000 2.527490 4.000177 2.769153 3.158152 2.177030 4.507279 2.828552 1.095848 3.435204 5.688524 4.935832 2.180584 3.922141 4.923709 6.940648 6.335989 3.446700 7.220251 6.176523 5.006061 7.261246 6.300521 7.323056 3.822436 3.562038 2.597185 0.000000 5.005719 4.202054 2.755523 3.755259 2.179881 4.727068 3.962549 3.439283 1.097749 4.873420 5.907712 3.916375 2.177090 5.502850 6.119232 6.970955 3.441054 7.066887 5.994264 6.568084 7.362713 7.831671 8.190726 2.340032 3.487728 4.496639 4.343144 0.000000 3.219037 1.022866 2.516581 3.843181 3.351456 4.086591 2.052680 4.334821 3.830213 4.613296 4.472780 5.442377 5.054527 2.077984 5.392165 5.270879 5.751550 5.688590 2.532958 3.380092 3.939041 4.521114 4.757248 2.142791 4.539836 4.426220 4.513811 3.631977 0.000000 5.326671 5.137694 3.480389 2.754762 4.489988 2.179448 4.588017 5.587235 4.763432 1.097998 3.436058 6.676962 6.006694 6.409265 2.177658 3.917024 6.862493 3.442439 7.076017 7.266712 8.399112 8.557612 9.072801 3.032276 2.494861 3.741783 5.804050 4.297806 4.815828 0.000000 2.661661 3.958231 3.487638 2.757825 4.752377 2.175232 3.059411 5.031790 5.988926 3.432805 1.096106 6.411191 7.189777 4.626621 3.920168 2.180473 7.373900 3.445425 5.822582 4.596393 6.783222 5.769533 6.768584 4.040835 3.743726 2.507915 4.404368 6.178373 4.554421 4.340229 0.000000 4.941086 5.981142 4.743150 5.240753 3.446643 6.729396 5.072329 2.173868 3.914535 7.725480 7.355826 1.095909 3.437635 6.829433 9.079449 8.765356 2.179387 9.544992 7.892758 6.954229 8.915461 8.100793 9.016451 5.583038 5.223956 4.802607 2.507171 5.012277 6.299004 7.574633 6.883509 0.000000 6.562741 6.112805 4.735908 5.624767 3.451021 6.881169 5.779745 3.922317 2.178063 7.149414 8.041780 3.438942 1.095936 7.251233 8.469975 9.235574 2.179739 9.430519 7.742191 8.144993 8.988713 9.334081 9.725453 4.693451 5.180118 6.049359 5.018056 2.503171 5.694438 6.496896 8.134903 4.346189 0.000000 6.733633 6.370849 5.460827 4.732902 6.740018 3.455098 6.104966 7.815690 7.102243 2.178694 3.920247 9.021010 8.412431 7.332474 1.096209 3.438884 9.291481 2.180196 7.792822 8.120569 8.924530 9.208323 9.584334 4.937250 4.796082 5.554350 7.853758 6.535642 6.077415 2.505022 5.016348 9.882997 8.873662 0.000000 4.906159 5.472500 5.469749 4.734657 6.921796 3.451101 5.062601 7.431164 7.981846 3.915072 2.175902 8.828675 9.299592 5.847638 3.438367 1.095972 9.679372 2.179363 6.686246 5.860164 7.434753 6.703779 7.449328 5.619770 5.548965 4.807744 6.885021 7.907252 5.881915 5.012967 2.507644 9.365300 10.140767 4.346592 0.000000 6.546885 6.823824 5.475423 6.198273 3.941589 7.678169 6.207820 3.445823 3.442948 8.320241 8.627259 2.182838 2.181017 7.805142 9.716736 9.980139 1.095745 10.474637 8.561766 8.313383 9.676547 9.457818 10.094060 5.915114 5.871747 6.172967 4.352283 4.346827 6.768385 7.860709 8.421921 2.513558 2.513891 10.315469 10.753255 0.000000 6.579398 6.515819 6.231714 5.469130 7.710364 3.947185 6.297640 8.558638 8.432931 3.443646 3.445830 9.912391 9.806376 7.099661 2.181922 2.182765 10.480513 1.095933 7.623740 7.535922 8.489868 8.409244 8.860562 5.972720 5.949337 5.959000 8.287945 8.055526 6.536922 4.348218 4.351918 10.632406 10.452847 2.513824 2.514249 11.557081 0.000000 4.898957 2.639374 4.800521 6.071847 5.504374 6.070219 4.026131 6.347394 5.802333 6.455615 6.159897 7.308948 6.845584 2.186655 6.895376 6.617960 7.537090 6.973324 1.098075 3.452774 2.174374 3.912348 3.441447 4.367804 6.808452 6.596810 6.470614 5.507987 2.291335 6.734598 6.201637 8.082410 7.325207 7.460333 6.994859 8.445828 7.584286 0.000000 2.208122 2.744450 4.326540 5.019338 5.008264 5.252800 2.790877 4.952288 6.175366 6.434313 4.710880 6.071409 7.108443 2.174490 7.052442 5.521408 7.067106 6.655832 3.442750 1.091041 3.928339 2.188611 3.456218 4.895901 6.058766 4.751500 4.316049 6.557437 3.748002 7.076916 3.971236 6.370712 8.055212 8.048141 5.523042 7.989030 7.420677 4.349039 0.000000 6.429510 4.599084 7.015916 8.212056 7.686263 8.114174 5.921207 8.280732 8.097814 8.603681 7.874231 9.180281 9.020085 3.444539 8.852240 8.143323 9.528385 8.631841 2.169561 3.932897 1.095560 3.436569 2.182312 6.749065 9.066577 8.560428 8.225684 7.917271 4.620334 9.032734 7.738699 9.784932 9.516609 9.441283 8.223699 10.359185 9.067402 2.494345 5.023844 0.000000 4.718366 4.661479 6.707465 7.476188 7.346499 7.530200 5.166171 7.274477 8.376254 8.595589 6.807798 8.236828 9.228418 3.432014 8.982146 7.286114 9.168645 8.383460 3.910115 2.165454 3.434267 1.095849 2.177170 7.108455 8.527452 7.243667 6.672628 8.686856 5.492041 9.299118 6.105742 8.434143 10.096335 9.919296 7.019324 9.997720 8.936248 5.008190 2.510408 4.345481 0.000000 6.376543 5.358562 7.776901 8.790198 8.439356 8.721948 6.365125 8.670511 9.174284 9.511638 8.152154 9.581528 10.043973 3.934437 9.760124 8.438011 10.235823 9.252923 3.441385 3.453300 2.182772 2.183499 1.095123 7.846802 9.785215 8.835025 8.321801 9.252158 5.831818 10.125868 7.714927 9.947540 10.728582 10.529389 8.246349 11.045153 9.677628 4.346261 4.361636 2.519066 2.513983 0.000000 C21H19NO 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 0 0 282.2307999999998 AuxInfo=1/0/N:18,17,23,15,16,12,13,21,22,10,11,8,9,19,20,4,6,5,14,3,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,23.1/rA:42O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s6;s6;s8;s9;s2;s10;s11;s12s13;s15s16;s14;s14;s19;s20;s21s22;s3;s4;s4;s8;s9;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359476 0.2068231 0.1268756 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= 15576 NPrTT= 79941 LenC2= 13461 LenP2D= 42127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.991830481929 -939.960560866055 0.031269615874 -940.215449961905 -0.254889095850 -940.242609257503 -0.027159295597 -940.364276916666 -0.121667659163 -940.369832735395 -0.005555818729 -940.370793438628 -0.000960703233 -940.371020718041 -0.000227279413 -940.371026898430 -0.000006180388 -940.370959983058 0.000066915371 -940.370960455761 -0.000000472703 -940.370960743712 -0.000000287951 -940.370961217059 -0.000000473347 -940.370961234527 -0.000000017468 -940.370961237726 -0.000000003200 -940.370961238039 -0.000000000313 -940.370961238075 -0.000000000035 -940.370961238063 0.000000000012 -940.370961238 18 9.354095369573e+02 -5.632845052287e+03 2.033552973111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419932. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.82D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.20D+02 1.95D+00. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.05D-01 5.04D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.33D-04 7.17D-04. 90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.43D-08 2.40D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.54D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.565 22.103 217.709 -13.891 13.829 208.054 456.433 43.963 342.742 -40.027 37.983 484.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4559.100S 2018-02-23T12:41:39.000+01:00 -18.74325 -14.04889 -10.01008 -9.95742 -9.92873 -9.92151 -9.91309 -9.91123 -9.91115 -9.91002 -9.90961 -9.90787 -9.90719 -9.90711 -9.90500 -9.90384 -9.90265 -9.90248 -9.90225 -9.90220 -9.90136 -9.90092 -9.89655 -0.95648 -0.86857 -0.78536 -0.77341 -0.77256 -0.73355 -0.68957 -0.68155 -0.67818 -0.67595 -0.66915 -0.64557 -0.60144 -0.57257 -0.55978 -0.54979 -0.54129 -0.53028 -0.52170 -0.51195 -0.48780 -0.46501 -0.45472 -0.44977 -0.44024 -0.41788 -0.40544 -0.40275 -0.39984 -0.39483 -0.39097 -0.38769 -0.37670 -0.37395 -0.37218 -0.36847 -0.36064 -0.35286 -0.34434 -0.32537 -0.32380 -0.32151 -0.31896 -0.31123 -0.30653 -0.30580 -0.29998 -0.29088 -0.28868 -0.27036 -0.22957 -0.22848 -0.22691 -0.22187 -0.21510 -0.20614 -0.19961 -0.05964 -0.04220 -0.04006 -0.03899 -0.03365 -0.02984 -0.00321 0.04180 0.08682 0.09077 0.09208 0.09433 0.09960 0.10353 0.10858 0.11687 0.12544 0.12994 0.13109 0.13386 0.13866 0.13994 0.14237 0.14898 0.15737 0.15808 0.16358 0.16784 0.17076 0.18147 0.18593 0.18854 0.19844 0.20329 0.21557 0.21944 0.22529 0.22660 0.23205 0.24033 0.24672 0.25844 0.26828 0.27253 0.27461 0.28060 0.28483 0.28671 0.29060 0.29657 0.29749 0.30780 0.31686 0.31906 0.32428 0.32963 0.33079 0.34002 0.34303 0.34615 0.35385 0.35833 0.35926 0.36445 0.36804 0.36911 0.37241 0.37392 0.37859 0.38332 0.38870 0.39534 0.39601 0.40081 0.40422 0.40650 0.40882 0.41571 0.41699 0.42188 0.42457 0.42937 0.43302 0.44256 0.44649 0.45601 0.46398 0.47047 0.47288 0.47442 0.48595 0.49168 0.50118 0.50995 0.52866 0.54964 0.56702 0.57258 0.57968 0.59371 0.59686 0.60192 0.60852 0.61962 0.62145 0.62656 0.63144 0.63466 0.64715 0.65337 0.65853 0.66684 0.67403 0.69968 0.70536 0.71641 0.73091 0.75174 0.75936 0.79627 0.81509 0.83899 0.85326 0.85822 0.88314 0.90342 0.91099 0.91596 0.91676 0.92145 0.93808 0.94720 0.95721 0.97174 0.97964 0.99642 1.01310 1.02406 1.02541 1.03597 1.05001 1.06335 1.09148 1.10687 1.11046 1.12640 1.14685 1.15255 1.18087 1.19375 1.20105 1.22031 1.24481 1.28045 1.29635 1.32805 1.33389 1.36802 1.38965 1.42142 1.44956 1.48958 1.52795 1.54987 1.79275 22.27638 22.30358 22.36584 22.49712 22.53851 22.54580 22.55496 22.55703 22.55774 22.56989 22.62949 22.63081 22.65182 22.67302 22.68176 22.68269 22.69321 22.71661 22.76870 22.77892 22.78656 31.50934 41.59323 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 41 42 O N C C C C C C C C C 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 -0.275665 -0.445634 -0.420359 -0.609235 0.524124 0.502443 0.207321 -0.365587 -0.459175 -0.426118 -0.393522 -0.239820 -0.224225 0.485282 -0.230655 -0.236592 -0.243166 -0.241855 -0.451533 -0.346986 -0.196817 -0.216659 -0.254394 0.218350 0.225523 0.251475 0.272668 0.228631 0.304774 0.230674 0.263130 0.226470 0.225380 0.222340 0.226011 0.229255 0.226937 0.219833 0.305360 0.226509 0.226527 0.228982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.275665 -0.140860 -0.202010 -0.132237 0.524124 0.502443 0.207321 -0.092919 -0.230544 -0.195444 -0.130392 -0.013350 0.001155 0.485282 -0.008315 -0.010581 -0.013911 -0.014918 -0.231700 -0.041626 0.029692 0.009868 -0.025413 0.00000 -4.40059697e-02 -1.64180608e-01 1.23258195e+00 2.70564768e+02 2.21031901e+01 2.17708791e+02 -1.38908691e+01 1.38288299e+01 2.08054058e+02 -2.8737 -0.0006 -0.0004 0.0002 4.9353 8.3528 15.8534 25.7186 33.6341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4596 25.5906 33.5628 39.3287 50.9153 53.3029 87.9901 109.1416 115.5597 156.6924 203.5929 207.1190 234.6473 264.0127 324.0384 335.8393 344.9026 379.2808 404.5556 405.0693 407.6496 478.7470 504.4990 518.7760 533.8755 587.8424 609.4293 614.4124 615.5220 618.4258 652.0375 679.6744 696.6923 706.2074 706.9947 722.9985 754.9845 770.0937 771.6022 803.9954 820.1905 843.3758 856.2560 856.7070 867.3070 887.1242 918.8602 923.0190 927.0863 973.7057 975.8636 978.6164 979.4509 985.0263 989.9409 990.6123 995.2553 998.4813 1001.0547 1022.8770 1027.5349 1028.0661 1035.1036 1077.0264 1087.0984 1088.9404 1154.4386 1171.2709 1172.1430 1172.4277 1180.5452 1188.1563 1189.0812 1190.7024 1201.5830 1216.9594 1238.2003 1258.7173 1310.0744 1316.6103 1326.3252 1335.0098 1344.8916 1381.0543 1382.7201 1386.8206 1427.5334 1441.6028 1442.0381 1466.9542 1480.1367 1483.7206 1485.2304 1511.4652 1591.0942 1591.5863 1599.6008 1608.7741 1613.3529 1613.9120 1619.3374 2983.5927 3006.9369 3070.3050 3110.0891 3110.6654 3111.1919 3123.7456 3126.2184 3132.3900 3135.1110 3137.7715 3145.0864 3146.0088 3148.8996 3161.9229 3163.6663 3165.5006 3197.1169 3525.9495 5.9500 3.9509 3.9788 3.8333 4.7719 4.4504 5.0949 6.9183 4.4524 5.9417 5.0977 4.8036 4.7654 4.2946 7.1242 3.1520 4.3593 2.8767 2.8328 2.8434 2.9206 3.6538 3.5862 4.2380 3.4802 4.6330 5.5318 6.1264 6.3602 6.1670 1.1849 4.4001 1.9815 1.9698 1.8208 3.0496 1.9206 1.8555 2.1329 3.9101 4.6978 1.2709 1.2632 1.2491 3.5274 3.3805 1.4409 1.4972 1.4738 1.3534 2.1033 1.5387 1.4071 6.0091 5.2892 5.1527 1.3541 1.3482 1.3069 2.8653 2.2291 2.1784 2.9342 1.6019 1.5986 1.5558 1.7666 1.0891 1.0638 1.0515 1.4482 1.1161 1.1268 1.1281 2.2556 2.6013 1.4816 2.0918 1.4411 1.3587 1.3682 1.2427 1.4380 7.7379 6.8793 6.1226 2.3751 2.1741 2.1661 1.1264 2.2148 2.2881 2.3441 2.1294 6.1925 6.0285 6.6997 5.3983 5.3286 5.7372 5.1822 1.0836 1.0605 1.1029 1.0872 1.0885 1.0876 1.0861 1.0862 1.0867 1.0916 1.0915 1.0934 1.0959 1.0957 1.1015 1.1014 1.0999 1.0950 1.0762 0.0008 0.0015 0.0026 0.0035 0.0073 0.0074 0.0232 0.0486 0.0350 0.0860 0.1245 0.1214 0.1546 0.1764 0.4407 0.2095 0.3055 0.2438 0.2732 0.2749 0.2860 0.4934 0.5378 0.6720 0.5844 0.9433 1.2105 1.3626 1.4197 1.3896 0.2968 1.1976 0.5667 0.5788 0.5362 0.9392 0.6450 0.6483 0.7482 1.4892 1.8620 0.5326 0.5457 0.5401 1.5633 1.5675 0.7168 0.7515 0.7463 0.7560 1.1802 0.8682 0.7953 3.4352 3.0539 2.9792 0.7903 0.7919 0.7716 1.7663 1.3867 1.3565 1.8523 1.0948 1.1131 1.0870 1.3871 0.8803 0.8611 0.8516 1.1892 0.9283 0.9387 0.9423 1.9187 2.2698 1.3383 1.9527 1.4573 1.3877 1.4181 1.3049 1.5324 8.6955 7.7493 6.9379 2.8517 2.6621 2.6539 1.4281 2.8589 2.9678 3.0466 2.8662 9.2366 8.9974 10.1002 8.2318 8.1720 8.8047 8.0065 5.6835 5.6493 6.1256 6.1957 6.2058 6.2026 6.2442 6.2544 6.2825 6.3215 6.3315 6.3723 6.3909 6.4011 6.4882 6.4951 6.4939 6.5948 7.8827 0.7083 0.3354 0.0702 0.0606 0.0591 0.3258 1.9901 6.0955 0.3026 5.1723 0.4494 6.8563 0.1272 1.5339 3.8811 0.5030 0.3227 7.7478 0.3113 0.0319 0.0206 1.4402 27.2908 30.0477 21.2893 2.9893 1.2623 0.3915 0.0534 0.4754 34.4073 0.2778 49.8438 82.0007 8.8349 37.0418 31.3524 57.1611 72.7202 4.6267 0.6568 0.1739 0.9895 0.3085 2.1189 13.5163 13.1445 0.5513 10.4177 0.1882 3.2691 0.0709 0.1996 0.1148 0.1220 0.1130 0.9617 0.7071 2.7718 4.4542 14.7995 3.8600 3.9307 18.4318 1.0705 17.1992 53.3890 2.2768 0.0753 0.3688 14.6105 1.7795 0.7656 3.9128 1.2782 0.4476 15.7400 32.2746 23.0940 18.5588 14.4167 2.9764 9.7639 0.5061 20.8794 45.8997 102.5493 2.2552 13.5661 19.3850 50.0469 27.0333 50.6500 327.8170 10.9222 2.2605 67.9838 18.3014 42.4772 27.3993 31.4917 17.6402 29.7323 5.9562 12.7235 13.1404 8.7206 0.2368 0.1255 0.5513 18.2330 19.4374 28.9162 31.0013 22.9211 27.8140 28.3304 25.9269 6.9256 10.3988 8 7 6 6 6 6 6 6 6 6 6 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 -0.07 -0.12 0.00 -0.01 0.01 0.00 -0.04 -0.06 0.01 -0.01 -0.03 0.02 -0.07 -0.03 -0.01 0.05 -0.07 0.02 -0.04 -0.07 0.00 -0.08 -0.02 -0.02 -0.10 -0.01 -0.02 0.11 -0.07 0.04 0.04 -0.10 0.00 -0.11 0.01 -0.03 -0.13 0.02 -0.04 0.01 0.08 0.00 0.16 -0.11 0.04 0.10 -0.14 0.00 -0.14 0.03 -0.04 0.16 -0.14 0.02 0.05 0.18 0.00 0.00 0.05 0.00 0.07 0.25 0.00 0.02 0.12 0.00 0.06 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