Gaussian 09 GINC-KIMIK2124 CBGUSER 000043793 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.2123999999998 0 1 AuxInfo=1/0/N:27,25,21,26,22,18,13,14,11,12,20,16,24,23,15,19,17,9,7,6,10,8,4,5,3,2,1/E:(7,8)(9,10)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1,25.1/rA:44OOO1O1O1NNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s1;s4s5;s6;s6;s7s11;s7s12;s6;s7;s8s15;s15;s9s17;s16;s16;s18;s10s19s22;s2s20;s21;s24s25;s2;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21097.inp" -scrdir="/scratch/" chk=000043793.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043793 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 24 25 25 26 27 27 27 8 9 24 27 8 10 10 11 12 15 13 14 16 17 19 23 13 28 29 14 30 31 32 33 34 35 17 18 20 21 19 22 36 23 24 37 25 38 23 39 26 26 40 41 42 43 44 1.4242 1.3853 1.3611 1.4268 1.2514 1.2588 1.2588 1.4627 1.4629 1.3924 1.4629 1.4628 1.3924 1.3304 1.3408 1.4118 1.5311 1.0969 1.0969 1.5312 1.092 1.0966 1.0971 1.097 1.097 1.097 1.4059 1.4224 1.4148 1.4148 1.4445 1.4268 1.0913 1.4069 1.395 1.0882 1.3948 1.0877 1.4104 1.0901 1.3949 1.3949 1.0862 1.0846 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 24 11 11 12 13 13 14 1 1 3 1 4 4 5 6 6 6 13 13 28 6 6 6 14 14 30 7 7 7 11 11 32 7 7 7 12 12 34 6 6 17 7 7 20 8 8 15 15 15 22 9 9 17 16 16 24 16 16 25 18 18 23 10 10 19 2 2 20 21 21 26 24 24 25 2 2 2 42 42 43 1 2 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 9 27 12 15 15 14 16 16 3 17 17 19 5 23 23 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 17 18 18 20 21 21 15 19 19 22 36 36 17 23 23 24 37 37 25 38 38 23 39 39 19 22 22 20 26 26 26 40 40 25 41 41 42 43 44 43 44 44 107.9356 117.0737 117.9804 121.014 121.0056 117.9822 121.0112 121.0066 115.8998 108.3973 135.7029 107.5698 121.3708 119.3141 119.3151 110.9436 109.0975 110.4004 110.0764 108.6734 107.5888 110.9386 110.5817 110.6134 107.6357 108.9745 107.9947 110.9342 109.2449 110.9449 109.9119 107.8063 107.9413 110.9421 109.2552 110.9461 109.8864 107.8579 107.8941 127.0645 122.8528 110.0827 121.3769 121.3484 117.2747 126.158 106.8824 126.9596 124.6337 118.3354 117.0306 109.2149 129.8276 120.9575 121.3574 120.2862 118.3517 121.3652 120.6349 117.9952 123.5475 116.6792 119.7732 122.348 123.8329 113.819 120.0153 119.9881 119.9966 119.9985 119.9627 120.0385 120.0075 123.8498 116.1427 111.5571 111.5528 107.1691 112.279 106.9682 106.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 8 27 27 24 24 24 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 1 1 3 3 1 1 4 4 5 5 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 18 18 6 6 17 17 7 7 21 21 7 7 20 20 8 8 15 15 15 15 36 36 9 9 17 17 16 16 37 37 16 16 38 38 18 18 39 39 2 2 20 20 21 21 40 40 1 1 1 2 2 2 2 2 6 6 6 6 6 6 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 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 8 8 9 24 24 27 27 27 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 3 17 19 20 26 42 43 44 13 28 29 13 28 29 14 30 31 14 30 31 17 18 17 18 11 32 33 11 32 33 12 34 35 12 34 35 20 21 20 21 15 19 15 19 17 23 19 22 19 22 7 32 33 7 32 33 7 32 33 7 34 35 7 34 35 7 34 35 8 19 8 19 22 36 22 36 24 37 24 37 25 38 25 38 9 23 9 23 23 39 23 39 10 22 10 22 2 26 2 26 26 40 26 40 10 19 10 19 25 41 25 41 24 41 24 41 -179.989 0.0102 -0.0079 179.997 0.0179 63.2092 -63.2546 179.9839 27.3245 -94.107 147.8621 -152.7301 85.8384 -32.1925 27.3189 -92.0338 148.3749 -152.6265 88.0209 -31.5704 119.9845 -60.0009 -60.0718 119.9428 27.3343 -93.9833 147.136 -152.6344 86.0479 -32.8327 27.3064 -93.9911 147.1791 -152.7249 85.9776 -32.8522 -29.998 149.9988 150.0342 -29.969 179.9917 -0.0081 -0.0093 179.9908 0.003 -179.992 179.9141 0.0045 -0.1148 179.9756 -55.9752 64.9494 -177.634 64.8798 -174.1955 -56.779 -177.531 -56.6063 60.8103 -55.9572 64.9685 -177.6558 65.1473 -173.9269 -56.5512 -177.9745 -57.0487 60.327 0.0223 -179.9779 -179.9907 0.009 179.9868 -0.223 -0.0008 179.7894 -179.9928 -0.7941 0.0103 179.209 179.9956 -0.8098 -0.0074 179.1871 0.0034 179.9989 -179.9964 -0.0009 -0.0162 179.9401 -179.8089 0.1474 0.0615 179.9794 -179.9331 -0.0151 -179.9989 -0.0199 0.7874 -179.2336 0.0141 179.8166 -179.201 0.6014 179.9398 0.0233 -0.0152 -179.9318 -179.9948 0.0357 0.0262 -179.9433 -0.0233 179.9484 -179.8256 0.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 14735 LenP2D= 45904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.37D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00645 0.00878 0.01022 0.01203 0.01337 0.01464 0.01527 0.01736 0.01788 0.01815 0.01822 0.01859 0.01865 0.01903 0.01915 0.01931 0.01991 0.02000 0.02027 0.02066 0.02116 0.02157 0.02157 0.02158 0.02165 0.02206 0.02238 0.02433 0.03002 0.03203 0.03851 0.04351 0.05325 0.05589 0.05752 0.06081 0.06119 0.07100 0.08549 0.09048 0.09052 0.09157 0.09212 0.09760 0.09978 0.10083 0.10699 0.10951 0.12899 0.15865 0.15957 0.15993 0.15998 0.16000 0.16017 0.16054 0.16084 0.16236 0.19617 0.21003 0.21931 0.21973 0.22402 0.23276 0.23451 0.23543 0.24155 0.24723 0.24844 0.24947 0.24971 0.24995 0.25005 0.25169 0.25424 0.25701 0.27107 0.28356 0.31206 0.31720 0.33525 0.33876 0.33990 0.34012 0.34018 0.34025 0.34079 0.34132 0.34203 0.34228 0.34277 0.34610 0.34738 0.34812 0.34987 0.35105 0.35223 0.35348 0.35581 0.35693 0.36497 0.36701 0.39686 0.39773 0.40603 0.40836 0.41649 0.42343 0.42597 0.43884 0.44017 0.44430 0.44824 0.46257 0.46607 0.47070 0.47495 0.50786 0.53310 0.55066 0.57364 0.77745 0.79961 0.82013 0.86366 RFO step: Lambda=-2.31482442D-06. 1 2 3 0.00199844 0.00000204 0.00000000 0.00000224 0.00000182 0.00000182 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 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.00896 2.64723 2.65698 2.76753 2.39470 2.45840 2.44749 2.80709 2.82036 2.61614 2.77765 2.78076 2.65937 2.58608 2.58401 2.74970 2.90686 2.09933 2.08895 2.91615 2.08488 2.08153 2.10214 2.08913 2.10262 2.09054 2.74857 2.68698 2.68632 2.70535 2.75566 2.67360 2.06198 2.71860 2.67113 2.06541 2.65722 2.06645 2.64667 2.06773 2.67721 2.67189 2.07129 2.06493 2.09272 2.09278 2.07849 1.88342 2.05035 2.00959 2.07502 2.15730 2.03492 2.12513 2.12197 2.07341 1.81257 2.39626 1.86445 2.16512 2.05983 2.05822 1.93812 1.92994 1.90095 1.89936 1.90904 1.88560 1.92944 1.92982 1.90826 1.91733 1.89770 1.88032 1.92788 1.96230 1.90873 1.91696 1.87434 1.87068 1.92940 1.95952 1.91221 1.91738 1.86941 1.87289 2.14738 2.12966 2.00606 2.10852 2.10641 2.06825 2.24128 1.89505 2.14194 2.13599 2.08611 2.05830 1.96623 2.24506 2.06844 2.10261 2.13372 2.04614 2.09276 2.10826 2.08161 2.14071 2.09666 2.04507 2.13173 2.08686 2.06443 1.99635 2.17049 2.11628 2.12929 2.07582 2.07798 2.05709 2.12696 2.09913 1.94348 1.94349 1.83475 1.91121 1.91501 1.91454 -3.04297 0.05975 -0.02037 -3.11767 0.01138 1.06208 -1.07650 3.13466 0.45508 -1.65530 2.55841 -2.98004 1.19277 -0.87671 0.54834 -1.57882 2.63693 -2.28420 1.87182 -0.19561 2.88683 -0.23963 -0.57467 2.58206 0.54955 -1.59857 2.60880 -2.64327 1.49179 -0.58403 0.45677 -1.69103 2.51302 -2.63369 1.50169 -0.57744 -0.20784 2.93067 2.87997 -0.26470 -3.10807 -0.07206 -0.01671 3.01930 -0.02513 3.02472 -3.09355 0.02839 0.05242 -3.10882 -1.04331 1.13097 -3.12353 1.08498 -3.02392 -0.99524 3.14134 -0.96756 1.06112 -1.04144 1.13065 -3.12375 1.09305 -3.01804 -0.98926 -3.13637 -0.96428 1.06450 -0.23706 3.02356 2.89038 -0.13219 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-0.00128 -0.00160 -0.00143 -0.00007 0.00000 -0.00015 -0.00008 0.00063 0.00126 -0.00047 0.00016 -0.00194 -0.00107 -0.00033 -0.00004 -0.00075 -0.00046 -0.00138 -0.00160 -0.00135 -0.00144 -0.00167 -0.00141 -0.00122 -0.00145 -0.00119 0.00133 0.00135 0.00119 0.00180 0.00182 0.00166 0.00142 0.00144 0.00129 0.00091 0.00014 0.00101 0.00023 -0.00046 -0.00081 -0.00056 -0.00090 -0.00015 -0.00012 -0.00022 -0.00019 0.00007 0.00031 0.00015 0.00038 0.00038 -0.00035 0.00098 0.00025 0.00050 -0.00013 0.00084 0.00021 -0.00097 -0.00126 -0.00009 -0.00037 0.00007 0.00015 0.00004 0.00012 0.00000 0.00015 -0.00023 -0.00008 -0.00027 0.00002 0.00035 0.00063 0.00009 -0.00002 0.00000 -0.00010 -0.00008 0.00003 -0.00022 -0.00012 3.01468 2.64475 2.65691 2.76750 2.39404 2.45813 2.44717 2.80706 2.82029 2.61622 2.77762 2.78081 2.65927 2.58532 2.58349 2.74991 2.90701 2.09931 2.08885 2.91605 2.08488 2.08168 2.10211 2.08903 2.10259 2.09061 2.74870 2.68690 2.68631 2.70527 2.75615 2.67363 2.06202 2.71849 2.67107 2.06545 2.65724 2.06649 2.64664 2.06769 2.67715 2.67193 2.07125 2.06495 2.09266 2.09274 2.07854 1.88262 2.05031 2.00956 2.07540 2.15731 2.03480 2.12552 2.12169 2.07312 1.81148 2.39759 1.86583 2.16503 2.05984 2.05830 1.93774 1.93010 1.90098 1.89934 1.90911 1.88576 1.92992 1.92996 1.90821 1.91730 1.89719 1.88027 1.92761 1.96243 1.90868 1.91667 1.87465 1.87088 1.92976 1.95923 1.91234 1.91758 1.86905 1.87283 2.14761 2.12940 2.00608 2.10865 2.10629 2.06825 2.24112 1.89574 2.14146 2.13634 2.08596 2.05807 1.96613 2.24478 2.06888 2.10263 2.13367 2.04617 2.09280 2.10824 2.08160 2.14058 2.09656 2.04527 2.13196 2.08681 2.06427 1.99645 2.17041 2.11626 2.12919 2.07585 2.07804 2.05715 2.12711 2.09892 1.94347 1.94347 1.83482 1.91143 1.91488 1.91441 -3.04463 0.05730 -0.01773 -3.11767 0.01131 1.06231 -1.07652 3.13477 0.45656 -1.65364 2.55976 -2.97731 1.19567 -0.87411 0.54683 -1.58070 2.63505 -2.28709 1.86855 -0.19888 2.88508 -0.24148 -0.57505 2.58158 0.55087 -1.59678 2.61030 -2.64204 1.49349 -0.58261 0.45542 -1.69269 2.51152 -2.63498 1.50010 -0.57887 -0.20791 2.93068 2.87982 -0.26478 -3.10744 -0.07080 -0.01718 3.01946 -0.02707 3.02365 -3.09388 0.02835 0.05167 -3.10928 -1.04469 1.12937 -3.12488 1.08354 -3.02559 -0.99665 3.14012 -0.96901 1.05993 -1.04011 1.13201 -3.12256 1.09486 -3.01622 -0.98759 -3.13495 -0.96283 1.06579 -0.23615 3.02370 2.89139 -0.13196 -3.03879 0.02057 0.11670 -3.10712 3.12873 -0.05452 -0.00993 3.09001 -3.13967 -0.03395 -0.00101 3.10471 0.06776 -2.99304 3.11165 0.05085 -0.01990 3.07837 -3.08051 0.01776 0.12854 -2.99393 -3.10852 0.05219 -3.14066 0.01312 0.04056 -3.08884 0.00923 3.13519 -3.09704 0.02892 3.09095 -0.06925 -0.00851 3.11447 -3.13312 0.00934 -0.00497 3.13749 -0.00623 3.13451 -3.13217 0.00857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000070 0.008592 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.271752e-06 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 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 24 25 25 26 27 27 27 8 9 24 27 8 10 10 11 12 15 13 14 16 17 19 23 13 28 29 14 30 31 32 33 34 35 17 18 20 21 19 22 36 23 24 37 25 38 23 39 26 26 40 41 42 43 44 1.5923 1.4009 1.406 1.4645 1.2672 1.3009 1.2952 1.4854 1.4925 1.3844 1.4699 1.4715 1.4073 1.3685 1.3674 1.4551 1.5382 1.1109 1.1054 1.5432 1.1033 1.1015 1.1124 1.1055 1.1127 1.1063 1.4545 1.4219 1.4215 1.4316 1.4582 1.4148 1.0912 1.4386 1.4135 1.093 1.4061 1.0935 1.4006 1.0942 1.4167 1.4139 1.0961 1.0927 1.1074 1.1075 1.0999 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 24 11 11 12 13 13 14 1 1 3 1 4 4 5 6 6 6 13 13 28 6 6 6 14 14 30 7 7 7 11 11 32 7 7 7 12 12 34 6 6 17 7 7 20 8 8 15 15 15 22 9 9 17 16 16 24 16 16 25 18 18 23 10 10 19 2 2 20 21 21 26 24 24 25 2 2 2 42 42 43 1 2 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 9 27 12 15 15 14 16 16 3 17 17 19 5 23 23 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 17 18 18 20 21 21 15 19 19 22 36 36 17 23 23 24 37 37 25 38 38 23 39 39 19 22 22 20 26 26 26 40 40 25 41 41 42 43 44 43 44 44 107.912 117.4761 115.1409 118.8897 123.6041 116.5924 121.7607 121.5797 118.7974 103.8525 137.2957 106.8249 124.0524 118.0196 117.9274 111.0462 110.5773 108.9164 108.8255 109.3802 108.037 110.5488 110.5705 109.335 109.8551 108.7305 107.7342 110.4595 112.4317 109.3624 109.8334 107.3916 107.182 110.5466 112.2724 109.5617 109.8575 107.1093 107.3085 123.0359 122.0204 114.9386 120.8091 120.6886 118.5021 128.4157 108.5781 122.7241 122.3832 119.5252 117.9318 112.6569 128.6323 118.5129 120.4709 122.2532 117.2351 119.9063 120.7943 119.2675 122.6535 120.1297 117.174 122.1392 119.5684 118.2831 114.3823 124.3598 121.2539 121.9991 118.9356 119.0593 117.8627 121.8658 120.2715 111.3534 111.354 105.1237 109.5045 109.722 109.6948 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 D108 D109 D110 D111 D112 D113 D114 D115 9 9 8 27 27 24 24 24 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 1 1 3 3 1 1 4 4 5 5 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 18 18 6 6 17 17 7 7 21 21 7 7 20 20 8 8 15 15 15 15 36 36 9 9 17 17 16 16 37 37 16 16 38 38 18 18 39 39 2 2 20 20 21 21 40 1 1 1 2 2 2 2 2 6 6 6 6 6 6 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 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 8 8 9 24 24 27 27 27 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 3 17 19 20 26 42 43 44 13 28 29 13 28 29 14 30 31 14 30 31 17 18 17 18 11 32 33 11 32 33 12 34 35 12 34 35 20 21 20 21 15 19 15 19 17 23 19 22 19 22 7 32 33 7 32 33 7 32 33 7 34 35 7 34 35 7 34 35 8 19 8 19 22 36 22 36 24 37 24 37 25 38 25 38 9 23 9 23 23 39 23 39 10 22 10 22 2 26 2 26 26 40 26 40 10 19 10 19 25 41 25 41 24 41 24 -174.3492 3.4235 -1.1668 -178.6296 0.6522 60.8527 -61.6791 179.6028 26.0741 -94.8415 146.586 -170.744 68.3405 -50.232 31.4175 -90.4598 151.0848 -130.8751 107.2476 -11.2077 165.4029 -13.7297 -32.9265 147.9409 31.4869 -91.5916 149.4731 -151.4485 85.473 -33.4623 26.1708 -96.8891 143.9852 -150.8995 86.0406 -33.0851 -11.9085 167.9152 165.0102 -15.1661 -178.0791 -4.1286 -0.9575 172.993 -1.4401 173.3039 -177.2474 1.6269 3.0034 -178.1224 -59.7773 64.8 -178.9651 62.1648 -173.2579 -57.0229 179.9855 -55.4372 60.7978 -59.6701 64.7817 -178.9777 62.6273 -172.9209 -56.6803 -179.7009 -55.2491 60.9915 -13.5824 173.2371 165.6066 -7.5739 -174.0834 1.225 6.7184 -177.9732 179.2713 -3.1172 -0.5561 177.0554 -179.8938 -1.9625 -0.0662 177.8651 3.8607 -171.4681 178.2279 2.8991 -1.1686 176.385 -176.5481 1.0055 7.4205 -171.4675 -178.1002 3.0118 -179.95 0.7435 2.3216 -176.9848 0.5289 179.6246 -177.4341 1.6617 177.1139 -3.9686 -0.5078 178.4097 -179.5198 0.5362 -0.285 179.771 -0.3527 179.5922 -179.4474 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 354.2123999999998 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7.266066 7.466170 1.462709 2.466778 4.137904 5.837238 6.678642 0.000000 4.704158 7.084188 3.018877 7.476100 7.304342 1.462883 2.466873 3.334900 5.301214 6.702069 2.507464 0.000000 6.177785 5.164690 4.324254 8.714535 8.726352 2.466773 1.462885 4.795154 6.796368 8.041744 1.531133 2.775181 0.000000 6.213788 6.085664 4.372414 8.703454 8.733605 2.466924 1.462756 4.829740 6.820589 8.039942 2.775166 1.531233 2.507530 0.000000 3.604386 8.805763 3.066724 5.162931 5.158727 1.392394 4.270477 2.440031 3.628812 4.426431 2.485368 2.485418 3.733816 3.733534 0.000000 7.969792 3.688339 5.860002 10.746154 10.775118 4.270474 1.392392 6.579428 8.731325 10.088250 3.733461 3.733849 2.485485 2.485317 5.662868 0.000000 2.234742 9.544628 2.391475 4.787248 4.225316 2.505034 5.239824 1.330383 2.271312 3.788499 3.632697 3.222920 4.669386 4.685897 1.405940 6.606884 0.000000 4.493248 9.778373 4.424390 4.240692 4.805853 2.472036 5.181302 3.603786 4.082733 3.806346 3.164557 3.606685 4.633923 4.615460 1.422437 6.543797 2.318061 0.000000 2.199553 10.960224 3.476956 3.600021 2.782396 3.850488 6.657428 2.229919 1.340755 2.469442 4.890861 4.595600 6.040879 6.053560 2.550532 8.033618 1.444462 2.768828 0.000000 8.497461 2.387079 6.321929 11.610121 11.520667 5.150933 2.447781 7.162170 9.360016 10.900079 4.436175 4.750733 2.952587 3.736794 6.512928 1.414763 7.337173 7.471249 8.766782 0.000000 8.962041 4.150873 6.895416 11.471836 11.623151 5.150018 2.447449 7.572224 9.675303 10.883336 4.749539 4.435771 3.736599 2.951727 6.511513 1.414774 7.526652 7.264444 8.925169 2.416114 0.000000 4.491690 11.146785 5.097703 2.814333 3.614466 3.798048 6.585512 4.027511 3.663439 2.489898 4.519080 4.850550 5.987553 5.972626 2.523105 7.957114 2.720052 1.426822 2.360395 8.858565 8.677928 0.000000 3.583503 11.744899 4.778429 2.306062 2.306080 4.406646 7.284351 3.560052 2.488666 1.411774 5.299609 5.320851 6.650680 6.649469 3.014663 8.676640 2.481281 2.499852 1.406940 9.496926 9.483311 1.410401 0.000000 9.826515 1.361059 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4.994188 6.512818 6.927523 1.096924 3.037262 2.168107 2.970033 2.960677 3.892779 4.287974 3.199266 5.427086 4.744765 4.668506 4.570763 5.586712 5.998660 5.938356 6.508206 8.240772 0.000000 5.351292 7.107937 4.195244 6.950298 7.127956 2.112141 3.401111 4.122304 5.608223 6.369047 1.096863 3.373885 2.150093 3.838322 2.640234 4.577183 3.586937 3.188718 4.690928 5.044422 5.695031 4.360949 5.058334 6.386810 6.912024 7.207874 8.486571 1.770172 0.000000 4.318201 6.830110 2.308723 7.935786 7.470591 2.110864 2.728016 2.997753 5.172259 7.031906 3.037060 1.092031 2.951404 2.133169 2.993234 3.851768 3.328322 4.310323 4.722216 4.631354 4.700742 5.447022 5.682452 5.899115 5.953614 6.465051 8.119120 3.804474 3.731597 0.000000 4.650003 8.021607 3.325987 7.140061 6.979649 2.114754 3.403607 3.431125 5.123583 6.389385 3.377477 1.096623 3.840163 2.153886 2.641203 4.579603 3.228443 3.574385 4.423207 5.696816 5.047167 4.660368 5.077368 6.913782 6.388965 7.209842 9.242509 3.729047 4.207156 1.770601 0.000000 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6.534752 6.588094 1.110916 3.073152 2.168685 2.955418 2.845353 3.866785 4.268386 2.868883 5.306675 4.577066 4.778773 4.209835 5.263329 5.869155 6.021787 6.514826 8.084775 0.000000 6.178768 6.951310 4.914456 6.812763 7.443056 2.119715 3.421544 4.768176 6.243044 6.464666 1.105427 3.378987 2.171793 3.845242 2.693428 4.613510 4.015954 2.783103 5.079910 4.987227 5.811711 4.114417 5.113108 6.364989 7.016686 7.284315 8.401958 1.793483 0.000000 4.700280 6.981525 2.467146 8.181618 7.771697 2.145174 2.754375 3.168825 5.517796 7.298610 3.033752 1.103269 2.901348 2.180606 3.178947 3.886943 3.507902 4.503832 4.953169 4.772838 4.622212 5.662236 5.879688 6.034341 5.904482 6.540261 8.311549 3.829676 3.720713 0.000000 3.974931 8.124075 2.514054 7.177851 6.672674 2.128230 3.418430 2.636341 4.591023 6.260558 3.395121 1.101498 3.822436 2.164786 2.634518 4.606151 2.735251 3.921049 4.008468 5.787508 4.991353 4.864202 4.923011 7.007122 6.361760 7.276632 9.415808 3.790247 4.219994 1.780684 0.000000 6.748165 5.152354 4.691192 8.924214 9.118082 2.789233 2.155412 5.170853 7.292587 8.344155 2.182838 2.938175 1.112403 3.062997 4.042141 3.039492 5.029997 4.814394 6.410683 3.192660 4.382918 6.191049 6.903039 4.569626 5.449255 5.559297 6.601573 3.091561 2.480740 2.675901 4.029916 0.000000 7.906171 4.513458 6.098697 9.081579 9.660691 3.424900 2.111918 6.343855 8.222177 8.718730 2.145922 3.821565 1.105522 3.377755 4.595877 2.660641 5.877216 4.950166 7.142151 2.635161 4.010241 6.347839 7.330141 3.949635 4.958431 4.966922 5.949835 2.443623 2.474753 3.999786 4.876330 1.784992 0.000000 6.288617 6.700862 4.886851 8.049439 8.138973 2.789239 2.155100 4.939317 6.614881 7.449754 3.005608 2.187653 3.101777 1.112659 3.698251 3.040545 4.550338 4.428145 5.711857 4.383076 3.182468 5.579298 6.136807 5.459702 4.555934 5.556017 7.905778 2.784925 4.102572 3.098080 2.472576 3.887724 3.805579 0.000000 6.378834 6.217907 4.507947 9.280438 9.033827 3.427777 2.116431 4.999415 7.055630 8.508414 3.837515 2.147007 3.358596 1.106268 4.537482 2.660901 5.090989 5.608394 6.406130 3.986507 2.656906 6.789732 7.147862 4.953060 3.961738 4.967868 7.357058 4.056379 4.883409 2.453955 2.464774 3.730687 4.203301 1.787250 0.000000 5.718463 8.840668 5.358975 4.764850 5.754012 2.703076 4.801747 4.671220 5.291324 4.619944 2.520671 4.098294 4.039340 4.644818 2.177515 6.061744 3.429796 1.091153 3.937578 6.754109 6.940875 2.153734 3.432253 8.082464 8.233134 8.766752 10.243219 2.256655 2.326831 4.846619 4.443963 4.604779 4.374100 4.383702 5.709035 0.000000 9.258072 2.513580 7.105561 11.145977 11.539867 5.070645 2.740989 7.666511 9.811859 10.688060 4.106960 4.921384 2.621438 4.182177 6.393101 2.207634 7.500825 6.979018 8.878439 1.092969 3.461941 8.391943 9.262076 2.146300 3.902203 3.431854 3.975237 4.464145 4.500834 4.763637 5.968269 2.666432 2.159685 4.840711 4.533708 6.496673 0.000000 8.456799 5.316793 6.675189 10.664942 10.706923 5.046488 2.723428 7.086723 9.003008 10.063456 4.918405 4.105094 4.173564 2.605960 6.186345 2.201866 6.980896 6.964787 8.226052 3.451966 1.093518 8.177652 8.746386 3.914515 2.162515 3.445158 6.200541 4.766578 5.973818 4.494141 4.488206 4.809665 4.546973 2.622166 2.181182 6.781510 4.387161 0.000000 5.622077 11.314846 6.301767 2.371728 3.920989 4.629365 7.119963 5.230713 4.643655 2.634565 4.912383 5.894352 6.450202 6.673058 3.469071 8.418918 3.893725 2.180160 3.418236 9.201027 9.171580 1.094196 2.135083 10.529084 10.499459 11.145049 12.714283 4.670471 4.639232 6.637737 5.852887 6.907195 6.843879 6.283896 7.633803 2.475290 8.959028 8.846598 0.000000 10.831712 4.653854 8.898799 13.059321 13.174245 7.342637 4.624729 9.443335 11.445171 12.506147 6.978312 6.430369 5.929379 4.962081 8.560851 3.444508 9.402333 9.286788 10.679588 3.907242 2.161017 10.542503 11.184034 3.419102 1.096077 2.169327 4.960185 6.814363 7.933938 6.619995 6.885821 6.446516 5.975801 5.057403 4.457356 8.977702 4.998228 2.471218 11.150973 0.000000 12.177215 2.796843 10.022373 14.306904 14.592921 8.298698 5.369344 10.668530 12.822815 13.821723 7.605103 7.606082 6.271950 6.263821 9.629207 3.962097 10.618000 10.283237 11.981447 3.464175 3.450603 11.643963 12.435103 2.199012 2.179636 1.092715 2.591412 7.565969 8.339433 7.591877 8.325031 6.599245 5.979653 6.585305 5.971021 9.821633 4.337101 4.335530 12.199624 2.497175 0.000000 13.092688 2.133601 10.770092 15.431105 15.721623 9.229089 6.431062 11.545300 13.824080 14.935383 8.432133 8.653414 6.943063 7.566356 10.602032 5.138563 11.589031 11.279993 13.009570 4.078012 5.181836 12.689199 13.504848 2.774723 4.218826 2.868128 1.107419 8.613713 8.942864 8.392444 9.514390 6.953711 6.526416 8.122460 7.353820 10.797571 4.459983 6.206556 13.258297 4.753949 2.389305 0.000000 13.444496 2.133635 11.260642 15.120022 15.654510 9.249439 6.449347 11.871540 14.013818 14.763646 8.257921 8.868366 6.893873 7.661577 10.568269 5.156266 11.706833 11.041401 13.064357 4.095404 5.196628 12.425563 13.376885 2.780607 4.229732 2.871100 1.107453 8.231066 8.740984 8.810715 9.753749 7.141423 6.267072 8.013661 7.630570 10.416284 4.497124 6.211071 12.864835 4.759009 2.378031 1.808807 0.000000 13.579980 2.048190 11.301832 15.466357 15.960693 9.488248 6.874414 11.999012 14.214135 15.080895 8.479428 9.182618 7.039956 8.198452 10.816350 5.728443 11.918279 11.330593 13.306054 4.417371 6.110940 12.733788 13.668730 3.330661 5.360765 3.957151 1.099889 8.651078 8.794393 8.943408 10.151019 7.030573 6.393389 8.734424 8.213260 10.730921 4.434165 7.193293 13.203665 6.056098 3.685084 1.805049 1.804775 0.000000 0.5541974 0.0633982 0.0603217 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= 272 273 274 276 277 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 14674 LenP2D= 45613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.17D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1305.37418796211 -1305.30882155777 0.065366404343 -1299.24888667605 6.059934881720 -1305.11901826507 -5.870131589028 -1304.81093462028 0.308083644798 -1305.89422356321 -1.083288942931 -1305.76064275062 0.133580812587 -1305.10169201997 0.658950730653 -1305.10166142445 0.000030595521 -1302.22847039127 2.873191033178 -1295.19652739882 7.031942992453 -1302.89193820068 -7.695410801860 -1304.38078080884 -1.488842608161 -1305.87087465223 -1.490093843392 -1305.82790071102 0.042973941207 -1305.83498145784 -0.007080746816 -1305.94649772947 -0.111516271637 -1305.95953167310 -0.013033943625 -1305.96537700668 -0.005845333578 -1305.96734638491 -0.001969378235 -1305.96752035815 -0.000173973238 -1305.96753959040 -0.000019232248 -1305.96755122156 -0.000011631163 -1305.96755512886 -0.000003907296 -1305.96755591767 -0.000000788809 -1305.96755605139 -0.000000133725 -1305.96755606098 -0.000000009588 -1305.96755606382 -0.000000002843 -1305.96755606406 -0.000000000243 -1305.96755606410 -0.000000000039 -1305.96755606409 0.000000000018 -1305.96755606 31 1.301881394342e+03 -7.772412295689e+03 2.802897813716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134282. IVT= 300142 IEndB= 300142 NGot= 4160749568 MDV= 3085801447 LenX= 3085801447 LenY= 3085708590 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80779772e+00 -1.69876180e+00 1.42240935e-04 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 8 8 8 8 8 7 7 7 7 7 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 -0.025612464 0.027890005 -0.003912971 -0.010010150 0.023262519 0.025173399 0.037907380 0.010281018 -0.002815273 -0.012746611 -0.052229520 0.011661363 -0.015972285 0.045796571 -0.008666698 -0.012048892 0.007588224 -0.001551074 -0.000337932 -0.000594285 0.000959126 0.029732246 0.015334482 -0.004522801 -0.048183970 0.013672119 0.000034303 0.000521036 -0.001566599 -0.000027297 -0.000507297 -0.009670360 0.001682202 0.006501185 0.009250492 -0.002653828 -0.000971603 0.004751546 -0.005853635 -0.000937735 -0.008414881 0.005075314 -0.011363764 -0.032508198 0.006828170 0.010708175 0.002070871 0.000819359 -0.002701971 -0.013352263 -0.006516945 0.002626475 -0.003382500 0.008785518 0.013164553 0.010195289 -0.003767191 -0.012761252 0.006506267 0.012325522 -0.007245348 -0.009118103 -0.013775895 -0.000631624 -0.002634098 0.003575110 0.034405143 -0.017937453 0.002269943 0.000672351 -0.014373605 -0.012200205 -0.006667461 0.001377591 -0.000805931 0.015003787 -0.013622254 -0.015554860 0.015719648 0.009594422 0.008806183 0.005891692 -0.008951373 0.004198121 -0.003770272 0.001872385 0.003274450 -0.000450946 0.011088828 -0.002813721 -0.003942283 -0.002287704 -0.002941508 -0.004773107 0.008854318 0.006214185 0.005449800 -0.001911132 0.002642578 -0.003971311 -0.009879084 -0.005799704 0.004370642 0.002102876 -0.002995928 0.001897099 -0.002072369 -0.000035007 -0.001328313 0.003788097 0.002934173 -0.005031664 -0.003021129 -0.002127524 -0.005476916 -0.001232857 -0.000763021 0.002465704 -0.003852281 -0.003809326 0.005397183 0.003178234 0.003210211 0.003425806 -0.002354360 -0.008163111 0.003711836 -0.007809633 -0.003021960 -0.002126568 0.004319889 0.004626183 0.052229520 0.012525052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.01730085278 -1306.01736071526 -0.000059862481 -1306.01724590279 0.000114812466 -1306.01735661870 -0.000110715909 -1306.01736309570 -0.000006476997 -1306.01736653170 -0.000003435995 -1306.01736667303 -0.000000141334 -1306.01736669038 -0.000000017350 -1306.01736669214 -0.000000001755 -1306.01736669232 -0.000000000188 -1306.01736669237 -0.000000000050 -1306.01736669241 -0.000000000036 -1306.01736669 12 1.300172300333e+03 -7.709985949852e+03 2.772779949036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134282. IVT= 300142 IEndB= 300142 NGot= 4160749568 MDV= 3085801447 LenX= 3085801447 LenY= 3085708590 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= 46360 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 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0.26627 0.51185 0.26726 0.51318 0.24324 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 43 44 O O O O O N N N N N 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 -0.101532 -0.277513 -0.184929 -0.232978 -0.190787 -0.141297 -0.185097 -0.070583 0.022290 0.010455 -0.417748 -0.420737 -0.423720 -0.403231 0.372907 0.473314 0.175367 -0.318118 -0.069437 -0.513012 -0.393676 -0.432788 0.391179 0.350315 -0.215239 -0.395395 -0.535623 0.231001 0.253829 0.269708 0.244758 0.226805 0.242512 0.217056 0.244106 0.265726 0.254988 0.234281 0.293413 0.219602 0.243249 0.222109 0.220886 0.243583 0.00000 4.36535986e+00 -5.25870542e-01 7.42342082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0956 -1.3366 1.8868 11.3340 -206.8048 -167.7108 -151.9042 -7.7093 -7.9161 6.3149 -31.3316 7.7625 23.5691 -7.7093 -7.9161 6.3149 814.9443 52.2053 47.0731 17.1606 95.4104 61.4792 11.8971 1.6426 27.3837 -13.3212 -19739.0866 -1338.8131 -1301.2554 -878.7459 -238.3200 -186.0413 242.6323 -374.8337 232.4743 -3781.9346 -3471.0057 -440.8403 290.1299 -117.7281 -63.2838 0 -1306.0173667 4.24E-9 1.381E-4 -23.2942477,5.7712,17.5230477,-5.7316745,-5.8854553,4.6949694 C01 [X(C17H17N5O5)] 4.3653599 -0.5258705 0.7423421 @ -0.000644239 -0.000020360 0.000011030 -0.000022998 -0.000053559 -0.000097453 -0.000287238 -0.000117030 -0.000014727 0.000011124 0.000176519 -0.000150771 0.000195759 -0.000142688 0.000237787 -0.000319000 -0.000271731 0.000084523 0.000263343 0.000038621 -0.000118925 0.000647980 -0.000327898 0.000257834 0.000450520 0.000060474 -0.000136684 -0.000117489 -0.000031013 -0.000080765 0.000015610 0.000062893 -0.000060679 0.000124377 -0.000009098 0.000087632 -0.000058424 -0.000005533 0.000021436 -0.000010275 0.000013916 0.000199372 0.000304733 0.000228920 -0.000071499 -0.000184388 -0.000017543 -0.000053724 0.000021191 0.000357593 -0.000063297 -0.000033745 0.000016597 -0.000116929 -0.000122309 -0.000020011 0.000084555 0.000075750 0.000005198 -0.000053293 -0.000056102 0.000029997 0.000128217 0.000075210 0.000039173 0.000025315 -0.000327532 0.000037566 -0.000116321 -0.000000387 0.000045255 0.000093102 0.000062229 -0.000045756 -0.000078651 0.000012910 0.000066601 0.000160232 -0.000070246 -0.000036187 -0.000114293 -0.000062783 -0.000011481 -0.000011973 0.000069126 0.000001412 0.000007590 -0.000008833 0.000022771 -0.000037319 -0.000024760 -0.000055904 -0.000084193 -0.000015979 0.000014363 -0.000010067 -0.000011731 -0.000023044 0.000015513 0.000024319 -0.000021975 -0.000014272 -0.000047784 0.000029574 -0.000039663 -0.000000243 -0.000047290 0.000039713 -0.000022775 -0.000005856 0.000040581 -0.000002527 -0.000007488 -0.000044495 0.000070291 -0.000000958 0.000006680 -0.000014803 0.000005820 0.000006860 0.000024624 -0.000021961 -0.000047121 -0.000009064 0.000019712 0.000037377 -0.000013970 0.000005759 0.000039861 0.000040528 0.000015631 0.000031906 354.2123999999998 AuxInfo=1/0/N:27,25,21,26,22,18,13,14,11,12,20,16,24,23,15,19,17,9,7,6,10,8,4,5,3,2,1/E:(7,8)(9,10)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1,25.1/rA:44OOO1O1O1NNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s1;s4s5;s6;s6;s7s11;s7s12;s6;s7;s8s15;s15;s9s17;s16;s16;s18;s10s19s22;s2s20;s21;s24s25;s2;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000043793 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2123999999998 0 1 AuxInfo=1/0/N:27,25,21,26,22,18,13,14,11,12,20,16,24,23,15,19,17,9,7,6,10,8,4,5,3,2,1/E:(7,8)(9,10)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1,25.1/rA:44OOO1O1O1NNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s1;s4s5;s6;s6;s7s11;s7s12;s6;s7;s8s15;s15;s9s17;s16;s16;s18;s10s19s22;s2s20;s21;s24s25;s2;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22500.inp" -scrdir="/scratch/" chk=000043793-Freq.chk nprocshared=8 mem=31GB #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 000043793 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000597 0.000146 0.069073 0.020032 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.095284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2331.0163093196 304 716 304 97 97 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 44 44 44 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 0 0 354.2123999999998 AuxInfo=1/0/N:27,25,21,26,22,18,13,14,11,12,20,16,24,23,15,19,17,9,7,6,10,8,4,5,3,2,1/E:(7,8)(9,10)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1,25.1/rA:44OOO1O1O1NNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s1;s4s5;s6;s6;s7s11;s7s12;s6;s7;s8s15;s15;s9s17;s16;s16;s18;s10s19s22;s2s20;s21;s24s25;s2;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.617350 0.000000 2.466808 9.382794 0.000000 5.691747 13.541392 7.198288 0.000000 4.148884 13.975569 6.212301 2.292769 0.000000 4.575262 7.492070 3.214244 6.438244 6.508960 0.000000 7.082923 4.828243 5.138657 9.131119 9.321441 2.929371 0.000000 1.592272 10.033957 1.267220 5.961258 4.963903 3.072164 5.527837 0.000000 1.400855 12.228661 3.590499 4.364354 2.752837 4.845386 7.584192 2.422759 0.000000 4.422039 13.117241 6.082714 1.300930 1.295158 5.764033 8.557691 4.825115 3.074352 0.000000 5.995852 6.532912 4.575236 7.043630 7.520292 1.485448 2.471312 4.506673 6.159266 6.602118 0.000000 4.635126 7.160004 2.830397 7.500590 7.241031 1.492471 2.478031 3.115702 5.227646 6.684826 2.513519 0.000000 6.897370 5.077072 5.026091 8.566705 8.922503 2.492775 1.469871 5.319317 7.299759 8.070915 1.538246 2.746122 0.000000 6.073537 6.155684 4.305565 8.452049 8.404756 2.495120 1.471512 4.611287 6.594493 7.763102 2.771852 1.543159 2.502460 0.000000 3.775093 8.832108 3.215760 5.095611 5.150246 1.384403 4.271666 2.542021 3.722377 4.384932 2.471878 2.535962 3.780409 3.666054 0.000000 8.384239 3.694492 6.340982 10.471077 10.695155 4.336648 1.407280 6.840282 8.942372 9.928235 3.753872 3.757083 2.513680 2.512909 5.674298 0.000000 2.334850 9.928341 2.455078 4.852829 4.281766 2.495508 5.301532 1.368495 2.352111 3.844060 3.824734 3.083436 4.958282 4.453870 1.454480 6.686889 0.000000 4.665344 9.391341 4.564868 4.172410 4.825860 2.454749 5.050383 3.731678 4.200231 3.786502 2.873192 3.784958 4.394572 4.629084 1.421891 6.401590 2.425142 0.000000 2.222850 11.316476 3.556526 3.689879 2.828626 3.829470 6.667117 2.295819 1.367398 2.532603 5.023448 4.489282 6.294242 5.777605 2.556386 8.053576 1.458230 2.847863 0.000000 9.365364 2.369760 7.218219 11.353993 11.688693 5.209894 2.459763 7.785595 9.939694 10.867882 4.373617 4.829999 2.920472 3.803128 6.563782 1.421537 7.640728 7.205159 9.025830 0.000000 8.936057 4.223808 6.982192 11.121161 11.257243 5.214630 2.467064 7.477147 9.513123 10.553384 4.844059 4.391169 3.816305 2.927049 6.472114 1.431609 7.373924 7.224832 8.689674 2.452044 0.000000 4.604594 10.800173 5.213604 2.758432 3.627356 3.752951 6.423442 4.139566 3.742381 2.467812 4.287407 4.957474 5.808427 5.874489 2.485620 7.773951 2.799532 1.414808 2.437333 8.612704 8.524462 0.000000 3.631607 11.699199 4.854865 2.363938 2.357959 4.313589 7.135533 3.631170 2.528970 1.455081 5.198226 5.267203 6.642239 6.375031 2.932203 8.517529 2.489758 2.470127 1.438619 9.444170 9.188168 1.400557 0.000000 10.677026 1.406016 8.489249 12.697009 13.046456 6.590740 3.750251 9.109824 11.286201 12.227430 5.758408 6.113844 4.329258 4.964478 7.943896 2.461023 9.005108 8.569248 10.391169 1.413501 2.821783 9.969680 10.811730 0.000000 10.295569 3.748888 8.279101 12.486590 12.658426 6.585717 3.745432 8.839398 10.906872 11.945558 6.112896 5.766255 4.963224 4.327166 7.861158 2.456434 8.773020 8.579776 10.095203 2.811195 1.406139 9.888865 10.584497 2.424569 0.000000 11.120937 2.496478 8.983818 13.243065 13.516289 7.206115 4.276745 9.602934 11.748919 12.745380 6.528418 6.532527 5.202645 5.201032 8.538364 2.869479 9.532364 9.206210 10.897179 2.466378 2.466458 10.570633 11.352938 1.416716 1.413905 0.000000 12.983632 1.464513 10.720587 14.948154 15.386534 8.904924 6.157024 11.409064 13.623851 14.531987 7.963691 8.495988 6.517117 7.409750 10.251360 4.912161 11.334482 10.810272 12.727144 3.714004 5.133874 12.215449 13.117446 2.453927 4.295858 2.884246 0.000000 6.536484 6.710719 5.355743 6.889489 7.589061 2.144923 2.731384 5.133941 6.534752 6.588094 1.110917 3.073152 2.168685 2.955418 2.845354 3.866785 4.268386 2.868883 5.306675 4.577066 4.778773 4.209835 5.263328 5.869155 6.021787 6.514826 8.084774 0.000000 6.178768 6.951310 4.914456 6.812764 7.443056 2.119716 3.421545 4.768176 6.243044 6.464666 1.105428 3.378987 2.171794 3.845243 2.693429 4.613510 4.015954 2.783103 5.079910 4.987227 5.811711 4.114416 5.113108 6.364990 7.016687 7.284315 8.401957 1.793483 0.000000 4.700281 6.981525 2.467147 8.181618 7.771698 2.145174 2.754376 3.168825 5.517796 7.298610 3.033752 1.103270 2.901347 2.180606 3.178947 3.886943 3.507903 4.503832 4.953168 4.772838 4.622212 5.662236 5.879687 6.034340 5.904483 6.540261 8.311548 3.829676 3.720713 0.000000 3.974931 8.124076 2.514054 7.177852 6.672674 2.128230 3.418430 2.636340 4.591023 6.260558 3.395121 1.101499 3.822436 2.164786 2.634518 4.606152 2.735250 3.921049 4.008467 5.787509 4.991354 4.864201 4.923010 7.007123 6.361761 7.276633 9.415808 3.790248 4.219995 1.780685 0.000000 6.748165 5.152354 4.691192 8.924215 9.118083 2.789233 2.155412 5.170853 7.292587 8.344156 2.182838 2.938175 1.112403 3.062997 4.042142 3.039492 5.029997 4.814395 6.410683 3.192660 4.382918 6.191049 6.903039 4.569626 5.449255 5.559297 6.601572 3.091561 2.480740 2.675901 4.029916 0.000000 7.906171 4.513458 6.098696 9.081579 9.660691 3.424899 2.111918 6.343854 8.222177 8.718730 2.145921 3.821564 1.105521 3.377755 4.595877 2.660641 5.877216 4.950166 7.142150 2.635161 4.010241 6.347838 7.330141 3.949635 4.958432 4.966923 5.949834 2.443623 2.474752 3.999785 4.876330 1.784992 0.000000 6.288616 6.700862 4.886852 8.049440 8.138973 2.789238 2.155099 4.939317 6.614881 7.449754 3.005608 2.187653 3.101777 1.112659 3.698251 3.040546 4.550338 4.428145 5.711856 4.383076 3.182468 5.579298 6.136807 5.459702 4.555935 5.556017 7.905778 2.784925 4.102572 3.098080 2.472576 3.887723 3.805579 0.000000 6.378834 6.217907 4.507947 9.280438 9.033827 3.427776 2.116431 4.999415 7.055630 8.508414 3.837515 2.147007 3.358596 1.106267 4.537482 2.660901 5.090988 5.608394 6.406130 3.986507 2.656906 6.789732 7.147862 4.953060 3.961739 4.967869 7.357058 4.056379 4.883409 2.453955 2.464774 3.730687 4.203300 1.787250 0.000000 5.718463 8.840667 5.358975 4.764851 5.754012 2.703077 4.801747 4.671220 5.291324 4.619944 2.520671 4.098294 4.039340 4.644819 2.177515 6.061745 3.429796 1.091154 3.937578 6.754109 6.940875 2.153734 3.432254 8.082464 8.233135 8.766752 10.243219 2.256655 2.326830 4.846619 4.443963 4.604779 4.374099 4.383702 5.709035 0.000000 9.258072 2.513580 7.105562 11.145977 11.539867 5.070645 2.740989 7.666510 9.811859 10.688061 4.106960 4.921384 2.621438 4.182178 6.393101 2.207633 7.500825 6.979018 8.878439 1.092970 3.461941 8.391942 9.262075 2.146301 3.902204 3.431854 3.975236 4.464145 4.500835 4.763637 5.968270 2.666432 2.159686 4.840711 4.533708 6.496673 0.000000 8.456799 5.316793 6.675189 10.664942 10.706924 5.046488 2.723427 7.086724 9.003007 10.063456 4.918405 4.105094 4.173563 2.605960 6.186345 2.201866 6.980896 6.964787 8.226051 3.451965 1.093517 8.177651 8.746385 3.914514 2.162515 3.445158 6.200540 4.766578 5.973818 4.494141 4.488206 4.809665 4.546973 2.622167 2.181183 6.781510 4.387160 0.000000 5.622076 11.314847 6.301766 2.371728 3.920989 4.629365 7.119963 5.230713 4.643655 2.634565 4.912383 5.894352 6.450202 6.673059 3.469071 8.418919 3.893725 2.180160 3.418236 9.201027 9.171581 1.094196 2.135083 10.529084 10.499459 11.145049 12.714283 4.670471 4.639232 6.637737 5.852887 6.907195 6.843879 6.283897 7.633803 2.475290 8.959028 8.846598 0.000000 10.831712 4.653855 8.898800 13.059321 13.174245 7.342637 4.624729 9.443335 11.445171 12.506147 6.978312 6.430369 5.929379 4.962081 8.560852 3.444509 9.402333 9.286789 10.679588 3.907242 2.161017 10.542503 11.184034 3.419102 1.096077 2.169328 4.960186 6.814363 7.933939 6.619996 6.885822 6.446516 5.975802 5.057404 4.457357 8.977703 4.998228 2.471219 11.150974 0.000000 12.177215 2.796843 10.022373 14.306904 14.592921 8.298697 5.369343 10.668529 12.822815 13.821723 7.605103 7.606081 6.271949 6.263820 9.629207 3.962096 10.618000 10.283237 11.981446 3.464174 3.450603 11.643962 12.435102 2.199012 2.179635 1.092714 2.591413 7.565969 8.339433 7.591876 8.325031 6.599244 5.979653 6.585305 5.971020 9.821633 4.337100 4.335529 12.199624 2.497176 0.000000 13.092688 2.133601 10.770093 15.431106 15.721623 9.229089 6.431062 11.545300 13.824079 14.935383 8.432133 8.653413 6.943063 7.566357 10.602033 5.138563 11.589031 11.279994 13.009569 4.078012 5.181836 12.689198 13.504848 2.774723 4.218825 2.868128 1.107419 8.613713 8.942864 8.392443 9.514390 6.953710 6.526417 8.122460 7.353820 10.797571 4.459983 6.206556 13.258297 4.753949 2.389305 0.000000 13.444496 2.133635 11.260643 15.120023 15.654510 9.249439 6.449347 11.871539 14.013817 14.763647 8.257921 8.868366 6.893873 7.661578 10.568269 5.156266 11.706833 11.041402 13.064357 4.095404 5.196628 12.425562 13.376885 2.780607 4.229732 2.871100 1.107454 8.231066 8.740985 8.810715 9.753750 7.141423 6.267072 8.013661 7.630571 10.416284 4.497124 6.211071 12.864836 4.759009 2.378031 1.808807 0.000000 13.579980 2.048190 11.301832 15.466358 15.960693 9.488247 6.874414 11.999012 14.214135 15.080896 8.479428 9.182618 7.039956 8.198452 10.816350 5.728443 11.918279 11.330593 13.306054 4.417371 6.110940 12.733787 13.668730 3.330661 5.360765 3.957151 1.099889 8.651078 8.794393 8.943408 10.151020 7.030573 6.393390 8.734424 8.213260 10.730920 4.434165 7.193293 13.203665 6.056098 3.685084 1.805050 1.804776 0.000000 C17H17N5O5 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 0 0 354.2123999999998 AuxInfo=1/0/N:27,25,21,26,22,18,13,14,11,12,20,16,24,23,15,19,17,9,7,6,10,8,4,5,3,2,1/E:(7,8)(9,10)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1,25.1/rA:44OOO1O1O1NNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3;s1;s4s5;s6;s6;s7s11;s7s12;s6;s7;s8s15;s15;s9s17;s16;s16;s18;s10s19s22;s2s20;s21;s24s25;s2;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541974 0.0633982 0.0603217 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= 19306 NPrTT= 100299 LenC2= 14674 LenP2D= 45613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.17D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1305.43372690572 -1305.38757545934 0.046151446373 -1299.21051963065 6.177055828695 -1305.23189168653 -6.021372055886 -1304.83655122882 0.395340457709 -1305.98633518152 -1.149783952697 -1305.94208317571 0.044252005810 -1305.60399953019 0.338083645520 -1305.60395735317 0.000042177016 -1304.07515373490 1.528803618274 -1303.14887851263 0.926275222268 -1305.70632804779 -2.557449535158 -1305.64699207568 0.059335972115 -1305.93727943773 -0.290287362054 -1305.99595721749 -0.058677779763 -1306.00775477437 -0.011797556879 -1306.01438575848 -0.006630984108 -1306.01659857447 -0.002212815992 -1306.01727566165 -0.000677087175 -1306.01731840343 -0.000042741784 -1306.01732801571 -0.000009612279 -1306.01732874518 -0.000000729469 -1306.01732894128 -0.000000196099 -1306.01732896074 -0.000000019459 -1306.01732896694 -0.000000006205 -1306.01732896790 -0.000000000959 -1306.01732896796 -0.000000000058 -1306.01732896804 -0.000000000079 -1306.01732896804 -0.000000000005 -1306.01732897 29 1.300172385857e+03 -7.709986306682e+03 2.772780282538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134782. IVT= 300642 IEndB= 300642 NGot= 4160749568 MDV= 3085800947 LenX= 3085800947 LenY= 3085708090 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= 46360 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088847414. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.04D+03 4.30D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 5.60D+03 2.09D+01. 132 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.92D+01 8.28D-01. 132 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.67D-02 1.47D-02. 103 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 4.63D-06 1.15D-04. 28 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 3.31D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 7.32D-14 4.05D-08. 1 vectors produced by pass 7 Test12= 2.01D-14 1.00D-09 XBig12= 3.11D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.199 -20.223 219.529 21.612 5.657 161.622 1124.207 -94.170 564.446 123.343 -9.118 321.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4279.500S 2017-05-11T18:26:18.000+02:00 -18.88831 -18.83711 -18.79621 -18.78693 -18.78421 -14.20089 -14.19998 -14.09193 -14.08381 -14.03885 -10.01897 -10.01483 -9.99936 -9.98384 -9.98068 -9.97484 -9.96982 -9.96914 -9.96695 -9.96014 -9.95796 -9.95531 -9.94934 -9.91451 -9.90475 -9.90383 -9.90379 -1.11348 -1.09442 -1.04466 -0.97129 -0.93835 -0.93447 -0.88886 -0.85825 -0.82341 -0.78741 -0.77758 -0.75232 -0.74828 -0.71213 -0.69294 -0.67491 -0.65605 -0.64553 -0.63648 -0.63277 -0.60622 -0.57968 -0.55790 -0.54748 -0.53264 -0.52018 -0.51615 -0.50111 -0.49878 -0.49122 -0.48237 -0.48084 -0.46335 -0.45987 -0.45745 -0.44695 -0.44234 -0.42951 -0.42670 -0.41885 -0.41705 -0.41430 -0.41080 -0.39893 -0.39553 -0.39019 -0.38350 -0.38119 -0.37513 -0.37235 -0.36673 -0.36467 -0.35835 -0.34218 -0.33635 -0.33490 -0.32814 -0.30670 -0.29152 -0.28953 -0.28478 -0.27105 -0.25633 -0.25377 -0.24510 -0.24295 -0.22397 -0.20989 -0.20037 -0.18023 -0.14928 -0.11760 -0.09411 -0.06128 -0.04545 -0.03929 -0.02285 0.01873 0.02882 0.03824 0.04032 0.05334 0.06201 0.07227 0.07636 0.07982 0.08088 0.08431 0.08717 0.09502 0.09866 0.10432 0.10775 0.11336 0.12063 0.12923 0.13573 0.13728 0.14027 0.14278 0.14919 0.15535 0.15704 0.16367 0.16468 0.17194 0.17820 0.18302 0.19000 0.19504 0.19809 0.20872 0.21414 0.22052 0.22337 0.22694 0.23111 0.23757 0.24505 0.25235 0.25575 0.26529 0.26636 0.27452 0.28169 0.28525 0.29669 0.29754 0.30509 0.30543 0.30903 0.31785 0.32261 0.32564 0.33229 0.33895 0.34260 0.34629 0.35326 0.35862 0.35995 0.37115 0.37276 0.37758 0.38094 0.38562 0.39056 0.39268 0.39607 0.40425 0.41073 0.41637 0.41799 0.42137 0.42717 0.43683 0.44247 0.45263 0.45467 0.46120 0.46924 0.47916 0.48984 0.49555 0.50262 0.50861 0.51765 0.52767 0.53546 0.55112 0.55431 0.57325 0.57578 0.59340 0.59680 0.60359 0.60742 0.61432 0.62064 0.63000 0.63421 0.64596 0.65033 0.66119 0.67396 0.68077 0.69943 0.71382 0.71616 0.71937 0.74279 0.75093 0.76239 0.77091 0.77978 0.78680 0.80272 0.80852 0.82861 0.84950 0.85046 0.86445 0.86921 0.87841 0.90601 0.91781 0.92645 0.93670 0.95573 0.95897 0.96614 0.97912 0.99607 0.99904 1.00432 1.02765 1.03916 1.04098 1.04719 1.05103 1.06235 1.08024 1.08371 1.08757 1.09339 1.09880 1.11670 1.12958 1.16637 1.17178 1.19010 1.20926 1.23831 1.28910 1.30241 1.30931 1.34149 1.34592 1.34935 1.37705 1.41398 1.44322 1.47489 1.54528 1.56469 1.62180 1.63972 1.72674 1.78128 1.78388 22.22102 22.27950 22.46898 22.50803 22.53551 22.54286 22.54540 22.55683 22.56891 22.58174 22.61372 22.63384 22.64091 22.65657 22.71427 22.73189 22.77628 31.35405 31.37028 31.45728 31.51113 31.54700 41.41086 41.46517 41.50444 41.55466 41.57496 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 43 44 O O O O O N N N N N 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 -0.101525 -0.277529 -0.184875 -0.232965 -0.190782 -0.141223 -0.185532 -0.070641 0.022294 0.010439 -0.417893 -0.420904 -0.423590 -0.402721 0.372866 0.473549 0.175346 -0.318034 -0.069519 -0.513220 -0.393571 -0.432793 0.391267 0.350370 -0.215303 -0.395385 -0.535651 0.231024 0.253835 0.269722 0.244769 0.226803 0.242497 0.216959 0.244005 0.265707 0.255013 0.234278 0.293427 0.219627 0.243255 0.222109 0.220901 0.243596 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 24 25 26 27 O O O O O N N N N N C C C C C C C C C C C C C C C C C -0.101525 -0.277529 -0.184875 -0.232965 -0.190782 -0.141223 -0.185532 -0.070641 0.022294 0.010439 0.066967 0.093586 0.045709 0.058243 0.372866 0.473549 0.175346 -0.052327 -0.069519 -0.258207 -0.159294 -0.139367 0.391267 0.350370 0.004324 -0.152130 0.150956 0.00000 -4.38132494e+00 -8.28224088e-01 5.23053750e-02 4.92198754e+02 -2.02228321e+01 2.19528993e+02 2.16117255e+01 5.65691135e+00 1.61621551e+02 -6.9394 -2.7549 -0.0004 0.0002 0.0005 2.9473 10.9854 26.9177 40.7904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9495 26.9127 40.7798 63.0668 72.8572 77.3408 96.5301 99.5394 104.0784 143.1777 157.0825 166.8026 192.7362 205.7766 213.5830 230.6726 251.7394 260.6993 265.6750 287.5452 295.9373 324.1047 340.8070 348.3560 369.9446 379.7876 400.6214 412.2839 449.4884 460.9530 486.2868 490.0593 506.7389 525.7766 554.7880 565.9548 579.2831 602.0236 607.0406 615.4036 650.5046 674.0082 676.5042 683.2132 683.9401 693.2531 724.6634 755.2217 758.3968 802.5647 810.8419 830.2314 839.4318 856.7569 875.3959 930.9295 947.3930 951.4599 961.0483 967.3378 972.6169 977.9868 1015.6641 1029.6338 1050.1477 1070.8548 1085.1321 1098.8976 1108.9347 1112.9074 1143.0683 1155.3988 1159.9198 1179.2374 1195.4783 1198.3255 1205.6644 1219.6991 1232.7424 1237.5250 1258.8421 1280.9711 1292.1301 1306.7036 1325.2948 1346.6288 1351.4401 1356.6751 1365.6559 1369.8182 1379.6603 1387.1208 1398.3579 1430.8059 1435.2972 1458.3209 1460.6098 1466.8367 1469.8031 1476.8239 1485.8658 1488.4914 1494.5355 1498.1381 1549.4423 1571.5271 1577.1907 1577.6259 1628.0597 2923.7225 2931.2908 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