Gaussian 09 GINC-KIMIK2020 CBGUSER 000272796 EM64L-G09RevD.01 14-Mar-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 274.1641999999998 0 1 AuxInfo=1/0/N:9,10,21,19,17,18,15,16,7,20,14,8,11,12,13,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1,18.1,20.1/rA:40OOO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1;s3s6s11;s2s4s8;s11;s14;s14;s15;s16;s17s18;s1s5;s20;s7;s8;s6;s9;s9;s9;s10;s10;s10;s11;s15;s16;s2;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20735.inp" -scrdir="/scratch/" chk=000272796.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 000272796 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 11 20 13 34 12 13 20 8 12 24 8 9 10 22 13 23 25 26 27 28 29 30 12 14 31 15 16 17 32 18 33 19 35 19 36 37 21 38 39 40 1.4511 1.3932 1.3783 0.995 1.2153 1.2061 1.2054 1.4737 1.395 1.0194 1.5603 1.5292 1.5286 1.1219 1.5255 1.1367 1.0961 1.0968 1.0995 1.0966 1.0971 1.0958 1.5441 1.5049 1.1226 1.4026 1.4017 1.3972 1.0894 1.3975 1.0918 1.3993 1.0894 1.3984 1.0893 1.0892 1.4844 1.105 1.1023 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 8 8 12 8 8 8 9 9 10 6 6 6 7 7 13 7 7 7 25 25 26 7 7 7 28 28 29 1 1 1 12 12 14 3 3 6 2 2 4 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 5 20 20 20 38 38 39 1 2 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 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 21 21 21 20 34 12 24 24 9 10 22 10 22 22 7 13 23 13 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 14 31 14 31 31 6 11 11 4 8 8 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 5 21 21 38 39 40 39 40 40 117.4509 112.4752 120.6023 116.4879 122.8979 109.3807 112.2047 106.5227 111.3975 108.6214 108.5324 111.8003 110.3644 108.5338 110.3543 108.4219 107.2188 111.2613 111.8694 112.2321 107.1132 107.051 107.011 112.3116 110.9032 111.988 106.8669 107.4431 107.0292 105.1099 106.0865 109.2163 113.9259 109.1169 112.9626 121.7182 123.3724 114.8755 119.5961 111.8918 128.503 119.6643 120.1427 120.1929 119.677 120.5186 119.8023 119.8112 119.4987 120.6855 120.199 119.8312 119.9689 120.0917 119.8525 120.0557 120.0262 119.9574 120.0159 121.2223 108.0914 130.675 110.0821 112.5612 111.1641 106.8096 107.4973 108.5057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 34 34 12 12 12 24 24 24 8 8 24 24 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 6 6 7 7 23 23 1 1 14 14 31 31 1 1 12 12 31 31 11 11 16 16 11 11 15 15 14 14 32 32 14 14 33 33 15 15 35 35 16 16 36 36 1 1 1 5 5 5 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 11 11 11 20 20 13 13 8 8 8 8 8 8 12 12 12 12 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 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 12 14 31 5 21 4 8 7 13 23 7 13 23 3 11 3 11 6 13 23 6 13 23 6 13 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 2 4 3 6 3 6 3 6 15 16 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 38 39 40 38 39 40 96.9865 -142.012 -19.9726 7.9194 -173.1809 -1.9705 179.037 108.4933 -128.2727 -11.0487 -70.2849 52.9491 170.1731 -0.6062 177.3424 178.0914 -3.96 -166.9909 69.7695 -47.3829 68.8618 -54.3778 -171.5302 -49.7697 -173.0093 69.8383 -177.5437 62.6932 -57.6129 -52.9245 -172.6876 67.0063 66.5649 -53.1982 -173.5043 63.3165 -177.1815 -57.6897 -59.7018 59.8003 179.292 -179.244 -59.742 59.7497 -25.2352 155.8843 98.836 -80.0446 -143.2695 37.85 -22.0267 160.0629 -137.7349 44.3547 95.0001 -82.9102 139.0131 -41.1012 -105.8523 74.0334 19.395 -160.7192 179.3849 -1.149 -0.5008 178.9653 -179.6222 1.1489 0.2629 -178.966 0.3268 179.9839 -179.1432 0.5139 0.1503 -179.7531 179.37 -0.5334 0.0844 179.8273 -179.5723 0.1707 -0.3242 179.933 179.5789 -0.1639 100.8295 -18.2041 -140.1698 -80.4113 160.5551 38.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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= 13530 NPrTT= 69133 LenC2= 11931 LenP2D= 37639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00219 0.00316 0.00360 0.00393 0.00508 0.00619 0.00690 0.01064 0.01136 0.01522 0.01945 0.02007 0.02054 0.02079 0.02096 0.02104 0.02107 0.02112 0.02115 0.02118 0.02195 0.03302 0.03717 0.04097 0.04389 0.04677 0.04915 0.05081 0.05419 0.05436 0.05503 0.05620 0.05643 0.05815 0.06339 0.06430 0.07327 0.07699 0.08818 0.14519 0.15816 0.15967 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16033 0.16046 0.16094 0.16264 0.16660 0.17247 0.17942 0.18438 0.19225 0.19846 0.20530 0.21997 0.22024 0.22522 0.23486 0.23770 0.24990 0.25068 0.25078 0.25576 0.26358 0.26682 0.27027 0.28150 0.29653 0.29764 0.30094 0.30296 0.31425 0.31486 0.32194 0.33111 0.33404 0.33550 0.33727 0.33842 0.34019 0.34056 0.34092 0.34157 0.34237 0.34607 0.34872 0.34892 0.34900 0.34929 0.34982 0.36355 0.38995 0.41667 0.41717 0.44422 0.45437 0.45636 0.45839 0.46074 0.47210 0.48667 0.48966 0.50291 0.85926 0.99931 1.02383 RFO step: Lambda=-2.32485016D-07. 1 2 3 0.00218072 0.00000224 0.00000000 0.00000149 0.00000030 0.00000030 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.80151 2.66594 2.65993 1.87985 2.39316 2.35775 2.35919 2.77751 2.60046 1.93392 2.98560 2.91725 2.91857 2.09259 2.87562 2.09139 2.08891 2.08914 2.08651 2.09125 2.08793 2.08920 2.94591 2.86395 2.09593 2.67706 2.68247 2.67246 2.07291 2.66622 2.06984 2.67052 2.07014 2.67597 2.07061 2.07048 2.85176 2.08848 2.08176 2.07826 2.02524 1.91412 2.10645 2.06782 2.10889 1.94777 1.95798 1.80473 1.95599 1.88860 1.90082 1.95260 1.93807 1.88819 1.93842 1.85895 1.88384 1.91758 1.94140 1.94956 1.88239 1.88812 1.88262 1.94458 1.91975 1.95083 1.87511 1.89015 1.88066 1.85240 1.90347 1.88109 2.01852 1.86242 1.93966 2.15047 2.12213 2.00902 2.12680 1.95656 2.19905 2.09613 2.10500 2.08191 2.10263 2.08901 2.09147 2.09854 2.08227 2.10217 2.09437 2.09211 2.09666 2.09879 2.09184 2.09255 2.09009 2.09674 2.09633 2.14979 1.91761 2.21578 1.89621 1.93566 1.91824 1.88056 1.90082 1.93132 1.70490 -2.39272 -0.28513 0.14526 -2.99430 -0.00463 -3.10633 1.39556 -2.71101 -0.64673 -1.73889 0.43772 2.50200 -0.02115 3.06096 3.11313 -0.08794 -2.87762 1.22915 -0.81778 1.19394 -0.98247 -3.02940 -0.85141 -3.02782 1.20843 3.07351 0.99046 -1.11423 -0.99697 -3.08002 1.09848 1.09916 -0.98389 -3.08858 1.22197 -2.98382 -0.89547 -0.98522 1.09218 -3.10267 -3.07421 -0.99680 1.09154 -0.31466 2.86881 1.86993 -1.22978 -2.38157 0.80190 -0.57401 2.62600 -2.68706 0.51295 1.42881 -1.65437 2.34276 -0.81795 -1.85513 1.26735 0.27142 -2.88929 3.11647 -0.03792 -0.00627 3.12253 -3.12301 0.04018 -0.00037 -3.12037 0.00615 3.13751 -3.12263 0.00873 0.00714 -3.13234 3.12688 -0.01259 0.00063 3.13504 -3.13070 0.00371 -0.00726 3.14152 3.13221 -0.00219 1.39286 -0.67093 -2.81209 -1.74660 2.47280 0.33163 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00009 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00009 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00006 -0.00002 -0.00008 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00004 0.00006 -0.00010 -0.00003 0.00007 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 -0.00004 0.00005 -0.00015 0.00006 0.00009 -0.00003 0.00004 0.00000 0.00008 0.00011 -0.00002 -0.00006 0.00000 -0.00011 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00006 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0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00000 0.00006 0.00004 0.00014 0.00004 -0.00035 0.00030 -0.00019 0.00014 0.00017 -0.00009 0.00002 -0.00002 0.00023 0.00026 -0.00006 -0.00019 -0.00002 -0.00025 0.00006 0.00004 -0.00002 -0.00004 0.00002 -0.00007 0.00006 -0.00002 0.00009 -0.00004 -0.00007 -0.00003 0.00024 -0.00010 0.00016 -0.00039 0.00005 0.00008 0.00010 0.00025 -0.00035 -0.00011 0.00018 -0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00020 -0.00001 -0.00007 0.00023 -0.00009 -0.00025 -0.00233 -0.00271 -0.00258 -0.00037 0.00000 0.00030 -0.00006 -0.00105 -0.00093 -0.00112 -0.00007 0.00005 -0.00014 0.00007 0.00011 -0.00094 -0.00090 -0.00189 -0.00226 -0.00185 -0.00173 -0.00210 -0.00169 -0.00187 -0.00224 -0.00183 -0.00087 -0.00089 -0.00082 -0.00091 -0.00093 -0.00086 -0.00098 -0.00099 -0.00093 -0.00066 -0.00069 -0.00068 -0.00044 -0.00047 -0.00046 -0.00040 -0.00042 -0.00041 -0.00017 -0.00055 0.00018 -0.00020 -0.00009 -0.00047 0.00077 0.00073 0.00096 0.00093 0.00108 0.00104 0.00152 0.00115 0.00149 0.00113 0.00133 0.00097 -0.00033 -0.00045 0.00003 -0.00009 0.00037 0.00033 0.00001 -0.00003 -0.00006 -0.00006 0.00005 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00006 0.00004 0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00209 0.00169 0.00205 0.00247 0.00207 0.00244 2.80148 2.66589 2.66004 1.87983 2.39308 2.35762 2.35917 2.77765 2.60047 1.93392 2.98550 2.91719 2.91856 2.09258 2.87589 2.09136 2.08891 2.08915 2.08654 2.09125 2.08791 2.08921 2.94595 2.86400 2.09593 2.67706 2.68242 2.67246 2.07292 2.66623 2.06982 2.67052 2.07014 2.67596 2.07061 2.07047 2.85178 2.08841 2.08176 2.07832 2.02528 1.91426 2.10649 2.06747 2.10919 1.94758 1.95812 1.80490 1.95590 1.88861 1.90081 1.95283 1.93833 1.88813 1.93824 1.85893 1.88359 1.91764 1.94144 1.94954 1.88235 1.88814 1.88255 1.94464 1.91973 1.95091 1.87507 1.89008 1.88063 1.85264 1.90337 1.88124 2.01813 1.86247 1.93974 2.15057 2.12237 2.00867 2.12669 1.95674 2.19900 2.09608 2.10498 2.08196 2.10260 2.08905 2.09146 2.09850 2.08226 2.10222 2.09437 2.09212 2.09665 2.09881 2.09182 2.09255 2.09009 2.09672 2.09635 2.14981 1.91765 2.21572 1.89640 1.93565 1.91818 1.88079 1.90073 1.93107 1.70257 -2.39544 -0.28771 0.14489 -2.99430 -0.00433 -3.10638 1.39452 -2.71194 -0.64785 -1.73896 0.43778 2.50186 -0.02108 3.06107 3.11220 -0.08883 -2.87951 1.22689 -0.81963 1.19222 -0.98456 -3.03109 -0.85328 -3.03006 1.20660 3.07264 0.98957 -1.11505 -0.99788 -3.08095 1.09762 1.09818 -0.98489 -3.08950 1.22130 -2.98451 -0.89615 -0.98567 1.09171 -3.10312 -3.07460 -0.99723 1.09113 -0.31484 2.86826 1.87011 -1.22998 -2.38166 0.80144 -0.57325 2.62673 -2.68610 0.51387 1.42989 -1.65333 2.34427 -0.81680 -1.85364 1.26847 0.27275 -2.88832 3.11613 -0.03837 -0.00624 3.12245 -3.12264 0.04052 -0.00037 -3.12040 0.00609 3.13745 -3.12258 0.00878 0.00713 -3.13236 3.12691 -0.01258 0.00070 3.13508 -3.13064 0.00375 -0.00729 3.14151 3.13220 -0.00218 1.39495 -0.66924 -2.81004 -1.74412 2.47488 0.33407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000023 0.009079 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.261530e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 11 20 13 34 12 13 20 8 12 24 8 9 10 22 13 23 25 26 27 28 29 30 12 14 31 15 16 17 32 18 33 19 35 19 36 37 21 38 39 40 1.4825 1.4108 1.4076 0.9948 1.2664 1.2477 1.2484 1.4698 1.3761 1.0234 1.5799 1.5437 1.5444 1.1074 1.5217 1.1067 1.1054 1.1055 1.1041 1.1066 1.1049 1.1056 1.5589 1.5155 1.1091 1.4166 1.4195 1.4142 1.0969 1.4109 1.0953 1.4132 1.0955 1.4161 1.0957 1.0956 1.5091 1.1052 1.1016 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 8 8 12 8 8 8 9 9 10 6 6 6 7 7 13 7 7 7 25 25 26 7 7 7 28 28 29 1 1 1 12 12 14 3 3 6 2 2 4 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 5 20 20 20 38 38 39 1 2 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 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 21 21 21 20 34 12 24 24 9 10 22 10 22 22 7 13 23 13 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 14 31 14 31 31 6 11 11 4 8 8 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 5 21 21 38 39 40 39 40 40 116.0378 109.6711 120.6907 118.4773 120.8307 111.5992 112.1841 103.4035 112.0698 108.2086 108.9092 111.8759 111.043 108.1855 111.0633 106.5097 107.9361 109.8694 111.234 111.7015 107.8529 108.1815 107.866 111.416 109.9936 111.7743 107.436 108.2978 107.7536 106.1348 109.0608 107.7783 115.6527 106.7086 111.1341 123.2126 121.5889 115.1084 121.8567 112.1028 125.9962 120.0992 120.6074 119.2845 120.4718 119.6915 119.8326 120.2375 119.3056 120.4453 119.9985 119.8692 120.1297 120.252 119.8539 119.894 119.7535 120.1344 120.1109 123.174 109.871 126.9549 108.6448 110.9049 109.9073 107.7481 108.9088 110.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 34 34 12 12 12 24 24 24 8 8 24 24 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 6 6 7 7 23 23 1 1 14 14 31 31 1 1 12 12 31 31 11 11 16 16 11 11 15 15 14 14 32 32 14 14 33 33 15 15 35 35 16 16 36 36 1 1 1 5 5 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 11 11 11 20 20 13 13 8 8 8 8 8 8 12 12 12 12 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 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 12 14 31 5 21 4 8 7 13 23 7 13 23 3 11 3 11 6 13 23 6 13 23 6 13 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 2 4 3 6 3 6 3 6 15 16 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 38 39 40 38 39 97.6838 -137.0929 -16.3368 8.3225 -171.5607 -0.2651 -177.9794 79.96 -155.3294 -37.0552 -99.631 25.0796 143.3538 -1.2119 175.3803 178.3694 -5.0384 -164.8754 70.4253 -46.8554 68.4079 -56.2914 -173.5721 -48.7823 -173.4816 69.2377 176.0991 56.749 -63.8404 -57.122 -176.4721 62.9385 62.977 -56.373 -176.9624 70.0135 -170.9601 -51.3069 -56.4492 62.5772 -177.7696 -176.1391 -57.1127 62.5405 -18.029 164.3707 107.1391 -70.4613 -136.454 45.9457 -32.8884 150.4586 -153.9573 29.3897 81.8645 -94.7885 134.23 -46.8651 -106.2912 72.6137 15.5511 -165.544 178.5603 -2.1728 -0.3591 178.9078 -178.9352 2.3023 -0.0214 -178.7839 0.3525 179.766 -178.9134 0.5001 0.409 -179.4697 179.1572 -0.7215 0.0363 179.6244 -179.3756 0.2125 -0.4161 179.9957 179.4625 -0.1257 79.805 -38.4412 -161.1212 -100.0726 141.6811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 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2.476585 2.854565 3.084261 3.673511 3.856234 4.107408 5.002117 6.229340 3.362395 2.955844 0.000000 7.113371 5.243614 4.931794 4.184558 8.462661 4.680370 2.182895 3.541326 1.105403 2.786139 6.666858 5.220683 4.155332 7.110728 8.024164 6.962382 8.716531 7.753519 8.594522 7.974224 8.505344 2.515133 3.696651 5.320530 0.000000 6.593507 4.864794 4.021764 3.498956 7.495578 4.090578 2.200350 2.817630 1.105524 3.525251 6.057213 4.503721 3.546694 6.792805 7.633073 6.994530 8.542258 7.979161 8.700699 7.227293 7.887123 2.492519 2.453136 4.911898 1.787008 0.000000 7.407712 4.095076 5.089671 2.546250 8.515678 4.288499 2.205177 2.881089 1.104134 2.859655 6.628173 5.159248 2.884618 7.017799 7.659746 7.124951 8.333440 7.848776 8.422221 8.252499 9.056136 3.097601 3.042527 4.809278 1.789608 1.786130 0.000000 6.754644 3.092014 5.284629 3.224439 8.360849 3.674124 2.204109 2.940863 2.805801 1.106641 5.883218 4.799824 2.792793 5.695102 6.233601 5.468709 6.534721 5.815110 6.339556 7.927184 8.788247 3.104262 3.870434 3.685337 3.102851 3.841626 2.658034 0.000000 6.332178 4.497681 5.032880 4.629483 8.188370 4.059116 2.184712 3.544390 2.831575 1.104883 5.834058 4.775172 4.077879 5.740166 6.613019 5.209972 6.976478 5.668542 6.548421 7.525107 8.109229 2.489494 4.337157 4.281757 2.605129 3.823188 3.252505 1.782741 0.000000 5.243750 3.235699 4.349074 4.198577 7.096057 2.789248 2.207789 2.797227 3.529911 1.105558 4.496386 3.681547 3.268635 4.161171 4.891806 3.741194 5.216432 4.161087 4.890016 6.524838 7.336004 2.551757 3.827744 2.705123 3.816906 4.382490 3.861603 1.793080 1.785487 0.000000 2.105238 4.982386 2.902639 6.265288 2.246977 2.993689 5.338743 4.298495 6.603474 5.961169 1.109118 2.157438 5.162695 2.176947 2.650389 3.459852 4.058445 4.623438 4.865453 2.471524 3.960578 4.989769 4.362758 3.102492 7.364585 6.533877 7.143022 6.600785 6.738744 5.368371 0.000000 3.940013 4.550361 4.877133 6.473213 4.367394 3.749434 6.221216 5.078632 7.596684 6.368551 2.743846 3.745674 5.350101 2.179357 1.096937 3.441736 2.178690 3.919829 3.441236 4.590867 5.991691 6.200933 5.503360 3.151067 8.400602 7.789336 7.878969 6.732017 7.260626 5.562191 2.397132 0.000000 2.676077 5.496431 3.994991 6.990176 4.964026 3.625215 4.750007 4.778616 6.230446 4.541395 2.749895 3.248736 5.790261 2.176403 3.437101 1.095311 3.923421 2.180936 3.446251 4.058469 4.616362 4.195774 5.425410 3.510914 6.503330 6.636504 6.929254 5.425115 4.823632 3.647203 3.803889 4.342854 0.000000 7.028172 0.994775 5.783657 2.404103 7.935017 3.601870 4.221566 3.296083 4.927334 4.060491 5.651408 4.935056 1.978263 5.374483 5.135043 5.869935 5.417657 6.123623 5.909751 7.986797 9.274764 5.109417 4.017312 3.128853 5.801995 5.464900 4.464269 3.506132 5.110411 3.969225 5.832245 5.150867 6.393905 0.000000 5.729921 5.296310 6.896644 7.573069 6.635461 5.312531 7.413419 6.528163 8.852229 7.033274 4.717669 5.655227 6.483852 3.447540 2.177874 3.923677 1.095473 3.441667 2.179747 6.624282 7.836308 7.536880 7.247035 4.399335 9.538986 9.307351 9.002677 7.213129 7.834085 6.056224 4.741475 2.505481 5.018833 5.632769 0.000000 4.946161 6.136946 6.308767 8.029309 7.043258 5.232356 6.238296 6.305850 7.720339 5.441931 4.723213 5.344018 6.860774 3.445730 3.918698 2.174940 3.439847 1.095719 2.180017 6.266658 6.840415 6.003100 7.196285 4.670362 7.927362 8.374950 8.193768 6.020092 5.656681 4.370335 5.588560 5.015481 2.511386 6.797067 4.347301 0.000000 6.112490 6.047780 7.460121 8.288933 7.706090 5.911159 7.424687 7.047724 8.909718 6.635729 5.450160 6.270035 7.164256 3.934820 3.442304 3.443525 2.179944 2.182291 1.095649 7.283916 8.181213 7.460627 7.959518 5.034120 9.337998 9.562958 9.146073 6.893801 7.144687 5.548624 5.940685 4.347017 4.351620 6.450265 2.513112 2.511829 0.000000 2.801731 8.327291 3.777233 8.925275 3.047092 5.720890 6.682424 6.535113 7.591354 7.514473 4.106013 4.374011 7.970857 5.236072 6.417571 5.471488 7.574587 6.785517 7.735769 2.136623 1.105177 5.704632 6.301685 6.332624 7.880175 7.264920 8.563125 8.527166 7.732100 7.182654 4.412619 6.598728 4.846683 9.307796 8.499550 7.223478 8.754819 0.000000 2.520501 8.549324 4.638630 9.564984 3.271411 6.046130 7.302547 7.131296 8.448901 7.828640 3.990991 4.782326 8.473694 4.689873 5.802618 4.733820 6.762500 5.863462 6.790991 2.162703 1.101619 6.374869 7.140872 6.401978 8.727980 8.320886 9.377991 8.838332 8.045146 7.265477 4.379979 6.131819 4.187837 9.517668 7.681263 6.236203 7.727313 1.782480 0.000000 3.318124 9.170597 4.954860 9.997667 2.655597 6.663904 8.071942 7.673953 9.080797 8.853483 4.582272 5.306029 8.992412 5.601255 6.527487 6.026636 7.661687 7.232335 7.974400 2.148730 1.099766 7.182234 7.445859 7.119132 9.475773 8.751666 9.983088 9.815197 9.182284 8.388603 4.564913 6.559697 5.636795 10.115516 8.460898 7.765066 8.961498 1.794062 1.810475 0.000000 0.3568666 0.2137507 0.1624307 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= 242 242 242 242 242 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 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= 13530 NPrTT= 69133 LenC2= 11933 LenP2D= 37577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.02D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.10195978032 -1011.97409115369 0.127868626623 -1012.40900959144 -0.434918437743 -1012.37731888970 0.031690701740 -1012.55097543225 -0.173656542553 -1012.61615475232 -0.065179320070 -1012.61672065659 -0.000565904272 -1012.61724786383 -0.000527207234 -1012.61728302577 -0.000035161943 -1012.61749988541 -0.000216859642 -1012.61749782064 0.000002064774 -1012.61750057461 -0.000002753970 -1012.61750055541 0.000000019199 -1012.61750060306 -0.000000047648 -1012.61750060971 -0.000000006651 -1012.61750061002 -0.000000000308 -1012.61750061006 -0.000000000046 -1012.61750061004 0.000000000020 -1012.61750061 18 1.008846669282e+03 -5.808503605456e+03 2.066179329192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01794165e-01 1.78602182e+00 9.28546609e-02 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 8 8 8 8 8 7 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 -0.006945602 0.004811083 -0.012489931 -0.021421747 0.011619981 0.019057287 0.017465723 -0.052389123 -0.043750373 0.067544726 -0.017822582 -0.009657761 0.021172849 -0.032892720 0.056982256 0.001397710 -0.004543060 -0.005267447 -0.002666275 -0.003340615 -0.008421934 -0.003131008 -0.014796374 -0.003788656 0.006889087 0.000708803 -0.004468164 -0.002753563 0.005321411 0.000697848 -0.000113928 -0.000500965 0.006107914 -0.001636754 0.053250759 0.041938161 -0.045495593 0.006378492 0.000229412 0.005945540 -0.006800429 0.008408763 0.002580716 -0.001431338 0.003630672 0.000453715 -0.002776297 -0.009411941 -0.001031254 0.007429022 0.009193066 -0.002920627 0.001501601 -0.009337884 -0.004773234 0.010487344 0.002043032 -0.017079799 0.026405504 -0.043464725 -0.011044607 -0.014139928 -0.013101315 0.005313927 -0.000980648 0.006767931 -0.007428896 0.014975947 0.008857361 -0.003774496 -0.001522239 0.002521180 -0.000701932 0.005127941 -0.003915207 -0.000580818 -0.005515300 -0.002359881 0.001807994 0.000350652 0.003098017 0.005035514 0.000204711 0.003452492 -0.000061997 0.002653974 -0.004633246 -0.005912971 0.000860511 0.003190014 0.000214156 0.005112795 -0.007350429 0.001768428 -0.002936190 0.003817790 -0.000081555 -0.001109585 -0.001266640 0.001857610 -0.001248850 -0.004092709 -0.000554075 0.002329326 0.003687281 -0.001786073 0.001770137 -0.003514749 -0.002146285 0.003958603 0.000272862 0.001527298 -0.000439285 0.001483307 0.002180523 0.001820489 0.002973326 0.000887573 -0.001893559 0.001883022 0.067544726 0.015282622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.63738383537 -1012.63741838730 -0.000034551937 -1012.63741711554 0.000001271760 -1012.63741857769 -0.000001462143 -1012.63741859734 -0.000000019658 -1012.63741860398 -0.000000006636 -1012.63741860485 -0.000000000868 -1012.63741860486 -0.000000000013 -1012.63741860489 -0.000000000025 -1012.63741860 9 1.007833323408e+03 -5.784090910396e+03 2.054555895495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 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 -18.831332 -18.804838 -18.784905 -18.759934 -18.742535 -14.037235 -10.056170 -10.030107 -10.009309 -9.976282 -9.968455 -9.933003 -9.923028 -9.922029 -9.921672 -9.921117 -9.919887 -9.919655 -9.904512 -9.890337 -9.883100 -1.035721 -1.007483 -0.957962 -0.955833 -0.929749 -0.861319 -0.795084 -0.746769 -0.724047 -0.690262 -0.684586 -0.676510 -0.638988 -0.620982 -0.587972 -0.565333 -0.556419 -0.545431 -0.520103 -0.518031 -0.493725 -0.480406 -0.451144 -0.442481 -0.439986 -0.428446 -0.420917 -0.412252 -0.410101 -0.406880 -0.398612 -0.395739 -0.387487 -0.384195 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1.21014 -0.79815 -0.07377 0.03120 0.69930 0.07409 -0.39838 0.09815 -0.15937 0.04599 0.23294 -0.25310 -0.17207 0.03178 -0.05805 0.07191 -0.16699 -0.03488 0.02945 -0.01121 -0.18085 -0.03329 0.08404 0.01642 -0.02300 -0.06916 0.01105 -0.00039 -0.00070 0.00172 0.00191 0.02100 -0.12744 -0.00150 0.00334 -0.00396 0.00072 0.00159 -0.00295 -0.00102 -0.00094 -0.00965 -0.02941 0.00055 0.00997 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13243 0.85924 0.95085 0.91649 1.19993 1.03331 1.17531 0.41499 0.21809 0.37370 1.13235 0.85941 0.95109 0.88841 1.18854 1.13291 1.12758 0.42173 0.37349 0.36848 1.13252 0.85918 0.97349 0.85879 1.23906 1.10081 1.03693 0.40230 0.31461 0.33179 1.13255 0.85912 0.97867 0.85279 1.05567 1.15847 1.15915 0.21126 0.40125 0.40396 1.13254 0.85916 0.97726 0.85601 1.05989 1.23077 1.08579 0.37589 0.40131 0.26383 1.15914 0.83109 0.82064 0.73541 0.96456 1.03490 1.12007 0.15102 0.20480 0.38902 1.17437 0.81410 0.72808 0.56064 0.89474 0.88106 0.82143 0.06343 0.03335 0.08260 1.17433 0.81405 0.73405 0.61251 0.77907 0.94713 0.88366 -0.00706 0.14304 0.03625 1.17423 0.81432 0.72321 0.70435 0.86842 0.92583 0.91781 0.13683 0.23624 0.20768 1.17424 0.81432 0.72301 0.70534 0.91954 0.86728 0.92283 0.22180 0.13697 0.22917 1.17436 0.81386 0.73007 0.72206 0.83188 0.88718 0.85968 0.07060 0.07405 0.13282 1.17454 0.81407 0.79019 0.25778 0.89139 0.81572 0.77719 0.06726 0.08043 0.13166 1.17469 0.81383 0.80896 0.27641 0.84924 0.77800 0.79017 0.08225 0.14806 0.15144 1.17436 0.81394 0.75209 0.41592 0.80413 0.86818 0.92498 0.15563 -0.10087 -0.23959 1.17439 0.81404 0.75141 0.56145 0.78718 0.90044 0.92416 0.22818 0.15135 0.14706 1.17439 0.81400 0.75278 0.55626 0.78278 0.88517 0.94245 0.19115 0.06201 0.20262 1.17442 0.81415 0.75570 0.52446 0.78079 0.88355 0.93915 0.19377 0.03746 0.11869 1.17442 0.81414 0.75589 0.52645 0.78290 0.89269 0.92798 0.20980 0.08745 0.04909 1.17443 0.81416 0.75611 0.54028 0.78435 0.90409 0.91101 0.22390 0.15295 -0.02370 1.17472 0.81402 0.81762 0.21241 0.74430 0.78543 0.88346 0.11637 0.06972 0.06118 1.17416 0.81434 0.72779 0.71401 0.92610 0.93620 0.88617 0.20431 0.20223 0.17268 0.51370 0.22898 0.50418 0.20621 0.48145 0.13945 0.50976 0.27993 0.51033 0.26705 0.50832 0.24812 0.51096 0.27210 0.51016 0.26854 0.51024 0.26180 0.50166 0.21789 0.51504 0.24077 0.51321 0.22871 0.46931 0.14060 0.51551 0.25255 0.51542 0.25394 0.51536 0.25225 0.50056 0.23683 0.50468 0.24964 0.50528 0.25179 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 O O O O O N 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 -0.274328 -0.443981 -0.249495 -0.212883 -0.242432 -0.410651 -0.053807 -0.117040 -0.708922 -0.714496 -0.296570 0.199767 0.126930 0.431236 -0.439673 -0.363615 -0.222142 -0.220828 -0.237579 0.320748 -0.757979 0.257322 0.289608 0.379098 0.210310 0.222615 0.243562 0.216939 0.221304 0.227953 0.280452 0.244196 0.258085 0.390091 0.231943 0.230645 0.232389 0.262615 0.245676 0.242936 0.00000 -7.46765858e-01 1.92992075e+00 5.85866206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8981 4.9054 0.1489 5.2619 -131.1033 -124.5752 -111.8516 -0.0269 2.3234 9.7976 -8.5933 -2.0652 10.6584 -0.0269 2.3234 9.7976 -85.7957 27.1129 -29.2157 -22.0552 -12.6851 -45.6164 -5.1110 12.7369 -33.4655 -18.9282 -5316.2523 -3065.2225 -1247.6390 -573.6334 215.2906 -495.8446 -72.7108 273.6841 -215.6376 -1153.7248 -969.5096 -660.2036 -25.9991 199.9970 -137.9841 0 -1012.6374186 4.861E-9 3.182E-5 -6.3888846,-1.5353978,7.9242824,-0.0200074,1.7273715,7.2842418 C01 [X(C15H19N1O5)] -0.7467659 1.9299208 0.0585866 @ -0.000024558 0.000013876 0.000022500 0.000001541 0.000041775 0.000067666 -0.000010047 0.000035877 0.000003956 -0.000086579 -0.000010908 -0.000019180 0.000031560 -0.000022826 0.000014712 -0.000136749 -0.000087123 0.000008229 0.000016070 0.000003153 0.000012632 -0.000021943 -0.000034391 -0.000065063 -0.000015630 0.000006992 0.000023611 -0.000007183 -0.000001235 -0.000020548 0.000002253 -0.000041900 0.000003888 0.000080527 -0.000043722 -0.000039525 0.000173419 0.000016206 -0.000017534 -0.000016001 0.000051132 -0.000031913 0.000034208 -0.000009151 -0.000002299 -0.000001067 -0.000021873 -0.000003803 0.000002032 0.000000375 0.000005647 0.000004516 -0.000000583 0.000020662 -0.000000328 0.000001042 0.000003986 -0.000052823 0.000037953 0.000001506 0.000065888 0.000003464 -0.000071208 0.000008632 0.000004099 -0.000013504 -0.000003393 0.000015599 0.000023977 0.000040311 0.000029438 -0.000001199 0.000002598 0.000002789 -0.000004674 -0.000010692 -0.000004146 -0.000010392 -0.000003998 0.000017870 0.000014077 0.000000684 0.000001050 0.000001790 -0.000004015 0.000006332 0.000008500 -0.000008128 0.000010457 -0.000003855 -0.000006972 0.000003477 0.000005027 -0.000006277 -0.000006967 0.000007482 -0.000000769 -0.000000788 0.000010327 -0.000005324 -0.000001808 -0.000006871 0.000002287 -0.000004164 0.000005815 -0.000000474 -0.000001156 0.000006477 0.000002961 -0.000003308 0.000011741 -0.000022900 -0.000005521 0.000004541 -0.000014583 0.000000052 0.000016599 -0.000009053 -0.000001437 0.000006220 274.1641999999998 AuxInfo=1/0/N:9,10,21,19,17,18,15,16,7,20,14,8,11,12,13,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1,18.1,20.1/rA:40OOO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1;s3s6s11;s2s4s8;s11;s14;s14;s15;s16;s17s18;s1s5;s20;s7;s8;s6;s9;s9;s9;s10;s10;s10;s11;s15;s16;s2;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000272796 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:9,10,21,19,17,18,15,16,7,20,14,8,11,12,13,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1,18.1,20.1/rA:40OOO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1;s3s6s11;s2s4s8;s11;s14;s14;s15;s16;s17s18;s1s5;s20;s7;s8;s6;s9;s9;s9;s10;s10;s10;s11;s15;s16;s2;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21668.inp" -scrdir="/scratch/" chk=000272796-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 000272796 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 (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| 0.000255 0.000065 0.078739 0.027314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.955813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.0643124952 248 580 248 78 78 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 0 274.1641999999998 AuxInfo=1/0/N:9,10,21,19,17,18,15,16,7,20,14,8,11,12,13,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1,18.1,20.1/rA:40OOO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1;s3s6s11;s2s4s8;s11;s14;s14;s15;s16;s17s18;s1s5;s20;s7;s8;s6;s9;s9;s9;s10;s10;s10;s11;s15;s16;s2;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072144 0.000000 2.747912 4.827611 0.000000 7.226905 2.322016 5.154276 0.000000 2.340135 7.061478 3.538520 7.979984 0.000000 3.632564 2.613806 2.325204 3.648497 4.801359 0.000000 5.327269 3.444949 3.337883 3.188343 6.727460 2.527223 0.000000 4.865544 2.430791 2.827467 2.470631 5.889904 1.469793 1.579910 0.000000 6.623545 4.353670 4.294215 3.192754 7.805863 3.868839 1.543743 2.583581 0.000000 5.858430 3.404299 4.464436 3.701605 7.576126 3.133353 1.544441 2.593083 2.561273 0.000000 1.482493 4.726458 2.470272 6.052919 2.764915 2.478798 4.646913 3.862464 6.011222 5.144404 0.000000 2.431557 3.958933 1.266405 4.815477 3.568607 1.376105 3.250721 2.473587 4.513824 4.051196 1.558909 0.000000 6.088542 1.407572 4.253433 1.247670 6.984874 2.466189 2.557311 1.521712 3.158232 3.025157 4.881953 3.723232 0.000000 2.441740 4.530115 3.736763 6.311894 4.000567 2.878649 5.010351 4.332138 6.510859 5.053709 1.515535 2.602430 5.070989 0.000000 3.634023 4.468966 4.789088 6.506903 4.637051 3.547822 5.857180 4.941573 7.323861 5.806598 2.541087 3.585822 5.310138 1.416641 0.000000 2.920044 5.033229 4.308358 6.802631 4.968464 3.477201 5.022947 4.772171 6.558686 4.742466 2.550002 3.305723 5.565457 1.419500 2.447268 0.000000 4.792947 4.915386 6.031218 7.149766 5.964470 4.539830 6.597665 5.827218 8.084280 6.228570 3.843760 4.796730 5.984938 2.457393 1.414206 2.828224 0.000000 4.270815 5.437734 5.655051 7.424086 6.219525 4.485637 5.872470 5.686496 7.401373 5.255095 3.845282 4.589376 6.216289 2.454131 2.823003 1.410901 2.447147 0.000000 5.051247 5.382510 6.397589 7.584677 6.648392 4.939353 6.605986 6.159308 8.120981 5.979652 4.354516 5.209214 6.407790 2.839175 2.448569 2.451327 1.413178 1.416064 0.000000 1.410756 7.051259 3.225175 8.019864 1.248428 4.603084 6.302645 5.726550 7.447550 7.041397 2.454414 3.283746 6.962054 3.614046 4.561384 4.272489 5.802330 5.571536 6.230402 0.000000 2.390577 8.310263 4.104422 9.161452 2.470054 5.764874 7.084737 6.777678 8.141168 7.807494 3.762494 4.418457 8.129361 4.769199 5.835929 5.087770 6.959774 6.338481 7.178689 1.509087 0.000000 4.610839 4.238466 2.689673 4.177774 6.106691 2.601750 1.107353 2.129189 2.162801 2.172556 4.206137 2.839505 3.449270 4.732255 5.788550 4.667327 6.626217 5.674500 6.578448 5.550603 6.177557 0.000000 4.993804 3.243831 2.543477 2.718059 5.644943 2.097726 2.171341 1.106718 2.677297 3.510751 4.102879 2.618790 2.139556 4.894541 5.528012 5.487072 6.568740 6.535693 7.018181 5.609628 6.633276 2.470455 0.000000 3.927852 2.179421 3.238277 3.849102 5.178089 1.023386 3.143944 2.154534 4.538127 3.303647 2.618740 2.093916 2.604378 2.476586 2.854565 3.084261 3.673510 3.856233 4.107407 5.002117 6.229340 3.362395 2.955845 0.000000 7.113371 5.243614 4.931794 4.184558 8.462661 4.680370 2.182896 3.541326 1.105403 2.786140 6.666859 5.220683 4.155332 7.110728 8.024165 6.962383 8.716531 7.753519 8.594523 7.974224 8.505344 2.515133 3.696651 5.320530 0.000000 6.593507 4.864793 4.021763 3.498956 7.495577 4.090577 2.200350 2.817630 1.105523 3.525251 6.057213 4.503720 3.546694 6.792805 7.633072 6.994531 8.542258 7.979161 8.700698 7.227293 7.887123 2.492518 2.453136 4.911898 1.787008 0.000000 7.407712 4.095076 5.089671 2.546250 8.515678 4.288499 2.205177 2.881089 1.104134 2.859655 6.628173 5.159248 2.884618 7.017800 7.659746 7.124952 8.333440 7.848777 8.422222 8.252499 9.056136 3.097601 3.042527 4.809278 1.789608 1.786130 0.000000 6.754644 3.092013 5.284629 3.224439 8.360849 3.674123 2.204109 2.940863 2.805802 1.106642 5.883218 4.799823 2.792792 5.695103 6.233601 5.468709 6.534721 5.815110 6.339556 7.927184 8.788247 3.104262 3.870433 3.685337 3.102852 3.841625 2.658034 0.000000 6.332178 4.497680 5.032880 4.629484 8.188371 4.059116 2.184713 3.544390 2.831576 1.104883 5.834058 4.775172 4.077879 5.740166 6.613019 5.209973 6.976478 5.668542 6.548421 7.525107 8.109228 2.489495 4.337157 4.281757 2.605129 3.823187 3.252506 1.782742 0.000000 5.243751 3.235699 4.349075 4.198577 7.096058 2.789248 2.207789 2.797228 3.529911 1.105557 4.496386 3.681548 3.268635 4.161173 4.891806 3.741195 5.216432 4.161087 4.890016 6.524839 7.336004 2.551757 3.827744 2.705123 3.816906 4.382490 3.861603 1.793080 1.785486 0.000000 2.105239 4.982385 2.902639 6.265288 2.246977 2.993689 5.338742 4.298494 6.603474 5.961168 1.109118 2.157438 5.162694 2.176947 2.650389 3.459852 4.058445 4.623438 4.865453 2.471525 3.960578 4.989769 4.362758 3.102492 7.364585 6.533876 7.143022 6.600784 6.738744 5.368372 0.000000 3.940013 4.550360 4.877133 6.473213 4.367394 3.749434 6.221215 5.078631 7.596684 6.368550 2.743846 3.745674 5.350101 2.179356 1.096937 3.441735 2.178689 3.919828 3.441235 4.590867 5.991691 6.200933 5.503360 3.151066 8.400602 7.789335 7.878969 6.732016 7.260625 5.562191 2.397132 0.000000 2.676077 5.496431 3.994991 6.990176 4.964027 3.625215 4.750007 4.778616 6.230446 4.541395 2.749895 3.248737 5.790261 2.176403 3.437102 1.095312 3.923421 2.180936 3.446250 4.058469 4.616362 4.195774 5.425410 3.510914 6.503330 6.636503 6.929254 5.425115 4.823632 3.647203 3.803889 4.342854 0.000000 7.028172 0.994776 5.783657 2.404104 7.935017 3.601870 4.221566 3.296084 4.927335 4.060491 5.651408 4.935056 1.978263 5.374483 5.135042 5.869935 5.417657 6.123623 5.909751 7.986797 9.274764 5.109417 4.017312 3.128853 5.801996 5.464900 4.464270 3.506131 5.110412 3.969225 5.832245 5.150867 6.393905 0.000000 5.729921 5.296310 6.896644 7.573069 6.635462 5.312532 7.413419 6.528163 8.852230 7.033274 4.717670 5.655228 6.483852 3.447540 2.177874 3.923677 1.095474 3.441667 2.179748 6.624282 7.836308 7.536881 7.247035 4.399335 9.538987 9.307351 9.002678 7.213129 7.834085 6.056225 4.741475 2.505480 5.018833 5.632769 0.000000 4.946161 6.136946 6.308767 8.029309 7.043259 5.232356 6.238296 6.305850 7.720339 5.441930 4.723213 5.344018 6.860774 3.445731 3.918698 2.174939 3.439847 1.095720 2.180017 6.266657 6.840415 6.003100 7.196285 4.670362 7.927363 8.374950 8.193769 6.020092 5.656681 4.370335 5.588560 5.015481 2.511386 6.797067 4.347302 0.000000 6.112491 6.047780 7.460121 8.288934 7.706091 5.911159 7.424687 7.047724 8.909718 6.635729 5.450160 6.270036 7.164256 3.934821 3.442305 3.443525 2.179944 2.182291 1.095650 7.283916 8.181213 7.460628 7.959518 5.034120 9.337999 9.562958 9.146074 6.893802 7.144687 5.548625 5.940685 4.347018 4.351620 6.450265 2.513112 2.511830 0.000000 2.801731 8.327291 3.777233 8.925275 3.047092 5.720890 6.682424 6.535113 7.591353 7.514473 4.106013 4.374011 7.970857 5.236072 6.417572 5.471488 7.574587 6.785518 7.735769 2.136623 1.105177 5.704632 6.301684 6.332625 7.880176 7.264920 8.563125 8.527166 7.732100 7.182655 4.412620 6.598729 4.846684 9.307796 8.499550 7.223478 8.754820 0.000000 2.520502 8.549324 4.638631 9.564984 3.271411 6.046130 7.302547 7.131296 8.448901 7.828640 3.990991 4.782326 8.473694 4.689873 5.802619 4.733820 6.762500 5.863463 6.790991 2.162703 1.101619 6.374869 7.140872 6.401979 8.727980 8.320886 9.377991 8.838332 8.045146 7.265478 4.379981 6.131820 4.187837 9.517669 7.681264 6.236203 7.727313 1.782480 0.000000 3.318124 9.170597 4.954860 9.997667 2.655596 6.663904 8.071941 7.673953 9.080796 8.853482 4.582271 5.306029 8.992411 5.601254 6.527487 6.026636 7.661687 7.232335 7.974399 2.148730 1.099766 7.182234 7.445858 7.119132 9.475773 8.751666 9.983088 9.815197 9.182284 8.388603 4.564913 6.559697 5.636795 10.115516 8.460897 7.765065 8.961498 1.794061 1.810474 0.000000 C15H19NO5 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 0 274.1641999999998 AuxInfo=1/0/N:9,10,21,19,17,18,15,16,7,20,14,8,11,12,13,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1,18.1,20.1/rA:40OOO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1;s3s6s11;s2s4s8;s11;s14;s14;s15;s16;s17s18;s1s5;s20;s7;s8;s6;s9;s9;s9;s10;s10;s10;s11;s15;s16;s2;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3568666 0.2137507 0.1624307 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= 13530 NPrTT= 69133 LenC2= 11933 LenP2D= 37577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.02D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.12150327873 -1011.84743632809 0.274066950636 -1012.38846521185 -0.541028883753 -1012.44609382452 -0.057628612672 -1012.62248311316 -0.176389288638 -1012.63584274214 -0.013359628980 -1012.63716720961 -0.001324467475 -1012.63754439966 -0.000377190053 -1012.63757655818 -0.000032158513 -1012.63757984832 -0.000003290138 -1012.63738133335 0.000198514961 -1012.63738134005 -0.000000006693 -1012.63738149363 -0.000000153578 -1012.63738197656 -0.000000482930 -1012.63738203055 -0.000000053999 -1012.63738203245 -0.000000001896 -1012.63738203290 -0.000000000454 -1012.63738203293 -0.000000000022 -1012.63738203291 0.000000000017 -1012.63738203 19 1.007833451538e+03 -5.784091026826e+03 2.054555880760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409935. 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= 30876 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= 1.33D-14 1.00D-09 XBig12= 3.40D+02 6.88D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.35D+02 3.01D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.90D-01 6.19D-02. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.68D-04 9.86D-04. 83 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.66D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.43D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 6.67D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.416 -4.342 209.961 0.542 -2.669 162.577 250.639 -6.737 384.792 2.955 -2.541 325.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3790.400S 2018-03-14T05:41:45.000+01:00 -18.83132 -18.80485 -18.78490 -18.75992 -18.74255 -14.03723 -10.05616 -10.03011 -10.00931 -9.97629 -9.96846 -9.93301 -9.92303 -9.92203 -9.92167 -9.92112 -9.91988 -9.91966 -9.90450 -9.89034 -9.88310 -1.03572 -1.00748 -0.95797 -0.95583 -0.92975 -0.86132 -0.79509 -0.74677 -0.72405 -0.69026 -0.68458 -0.67651 -0.63899 -0.62098 -0.58797 -0.56533 -0.55642 -0.54543 -0.52010 -0.51803 -0.49373 -0.48041 -0.45114 -0.44248 -0.43999 -0.42844 -0.42092 -0.41226 -0.41010 -0.40688 -0.39861 -0.39574 -0.38749 -0.38419 -0.37707 -0.36385 -0.35813 -0.35647 -0.35102 -0.34362 -0.33837 -0.33639 -0.33155 -0.31945 -0.31769 -0.31108 -0.30072 -0.29852 -0.29711 -0.29174 -0.26006 -0.25288 -0.24570 -0.24218 -0.22914 -0.22386 -0.20998 -0.07042 -0.06035 -0.05433 -0.04276 -0.03273 0.01666 0.05535 0.07251 0.08482 0.08891 0.08997 0.09757 0.10651 0.11007 0.11613 0.11925 0.12136 0.12574 0.13106 0.13497 0.13877 0.14290 0.15189 0.15219 0.15840 0.16203 0.16940 0.17471 0.17733 0.18101 0.18664 0.18882 0.19648 0.20158 0.20743 0.21739 0.22027 0.22629 0.23253 0.24952 0.25709 0.25888 0.26267 0.26600 0.27292 0.27353 0.27927 0.28314 0.28701 0.31034 0.31441 0.32048 0.32461 0.33280 0.33733 0.33979 0.34261 0.35404 0.35734 0.36226 0.36940 0.37447 0.37999 0.39091 0.39759 0.40176 0.40601 0.41058 0.41558 0.42627 0.43579 0.44367 0.44955 0.46269 0.46615 0.47349 0.48364 0.48822 0.49471 0.50227 0.51775 0.53532 0.54474 0.56685 0.57866 0.58880 0.60046 0.60679 0.62277 0.62692 0.64234 0.64980 0.66143 0.67708 0.68868 0.69694 0.70971 0.72783 0.73339 0.75993 0.76825 0.77815 0.80542 0.82124 0.83254 0.83510 0.84571 0.85468 0.86507 0.89419 0.89570 0.90183 0.91039 0.91912 0.94182 0.95669 0.97034 0.98420 1.00540 1.02991 1.03442 1.04960 1.05528 1.07187 1.07775 1.08556 1.11028 1.11839 1.12458 1.13439 1.14632 1.14863 1.18103 1.18568 1.24251 1.24811 1.27199 1.28514 1.29820 1.32712 1.34652 1.35607 1.47867 1.52658 1.62304 1.65145 1.69319 1.71440 1.76575 22.30184 22.37015 22.38434 22.46390 22.53042 22.53639 22.54417 22.60745 22.61017 22.62305 22.64188 22.65314 22.66668 22.67556 22.76335 31.51742 41.44145 41.51706 41.52294 41.52708 41.56246 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 O O O O O N 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 -0.274266 -0.444046 -0.249445 -0.212942 -0.242409 -0.410986 -0.053612 -0.116865 -0.708940 -0.714437 -0.296690 0.200035 0.127025 0.431066 -0.439691 -0.363361 -0.222066 -0.220879 -0.237586 0.320593 -0.757972 0.257195 0.289565 0.379139 0.210301 0.222607 0.243564 0.216901 0.221303 0.227906 0.280485 0.244209 0.258024 0.390071 0.231926 0.230662 0.232404 0.262611 0.245675 0.242923 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 O O O O O N C C C C C C C C C C C C C C C -0.274266 -0.053975 -0.249445 -0.212942 -0.242409 -0.031847 0.203584 0.172700 -0.032468 -0.048327 -0.016205 0.200035 0.127025 0.431066 -0.195482 -0.105338 0.009860 0.009784 -0.005182 0.320593 -0.006763 0.00000 -1.52414505e-01 1.89223190e+00 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