Gaussian 09 GINC-KIMIK2021 CBGUSER 000178347 EM64L-G09RevD.01 13-Sep-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 400.2761191999997 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11731.inp" -scrdir="/scratch/" chk=000178347.chk nprocshared=4 mem=7GB #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 000178347 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 32 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 15 16 16 17 17 18 19 19 20 23 23 24 24 25 25 26 26 27 28 28 28 18 28 21 21 21 22 22 22 10 16 10 13 14 17 14 15 21 13 15 22 29 30 31 19 20 18 32 20 23 24 33 25 34 26 35 27 36 27 37 38 39 40 41 1.7812 1.8153 1.3565 1.3563 1.3555 1.3565 1.3565 1.3555 1.3519 1.3506 1.4437 1.3963 1.3966 1.3855 1.3948 1.3949 1.4914 1.3949 1.395 1.4913 1.0879 1.088 1.0875 1.4469 1.3838 1.3904 1.0863 1.3905 1.395 1.3948 1.0864 1.3949 1.0875 1.3948 1.0875 1.3948 1.0861 1.395 1.0861 1.0861 1.0932 1.0934 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 10 13 8 8 9 14 14 15 13 13 15 9 9 12 9 9 11 11 11 12 8 8 19 10 10 18 1 1 17 16 16 23 16 16 18 2 2 2 3 3 4 5 5 5 6 6 7 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 1 1 39 39 40 1 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 13 14 14 9 17 17 15 21 21 15 22 22 12 29 29 11 30 30 12 31 31 19 20 20 18 32 32 17 20 20 23 24 24 18 33 33 3 4 11 4 11 11 6 7 12 7 12 12 25 34 34 26 35 35 27 36 36 27 37 37 26 38 38 39 40 41 40 41 41 101.766 116.2375 120.0801 120.1456 119.7742 114.9394 124.05 121.0105 120.0004 120.0266 119.973 119.9995 120.0202 119.9802 120.1154 119.6279 120.2566 120.1144 119.6143 120.2712 119.9961 120.0055 119.9984 114.8176 124.2796 120.9028 117.901 120.702 121.3956 120.1305 120.1312 119.7383 120.0037 120.0045 119.9918 117.7936 121.0231 121.1833 106.5222 107.0072 112.21 106.9951 112.52 111.2346 106.5183 107.0012 112.2222 106.9862 112.5177 111.242 120.0039 120.9101 119.086 120.008 120.9041 119.0879 119.9976 120.0116 119.9909 119.997 120.0118 119.9913 120.0019 120.0047 119.9934 109.0992 110.3416 110.7564 108.6525 108.4869 109.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 18 18 18 16 16 10 10 13 13 14 14 10 10 14 14 10 10 13 13 8 8 9 9 15 15 21 21 14 14 21 21 14 14 14 15 15 15 15 15 22 22 13 13 22 22 13 13 13 15 15 15 8 8 20 20 8 8 19 19 10 10 32 32 1 1 17 17 16 16 24 24 16 16 23 23 19 19 34 34 19 19 35 35 23 23 36 36 24 24 37 37 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 28 28 28 10 10 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 21 21 13 13 13 13 15 15 15 15 22 22 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 17 20 39 40 41 9 17 19 20 8 17 8 17 12 29 12 29 11 30 11 30 18 32 18 32 9 30 9 30 12 31 12 31 2 3 4 2 3 4 9 29 9 29 11 31 11 31 5 6 7 5 6 7 23 24 23 24 18 33 18 33 1 20 1 20 16 33 16 33 25 34 25 34 26 35 26 35 27 36 27 36 27 37 27 37 26 38 26 38 25 38 25 38 59.9997 -119.9967 174.8468 55.5494 -65.8073 179.9786 -0.0115 -179.9941 0.0066 -89.9975 89.993 89.8975 -90.112 179.8942 -0.0122 -0.0011 -179.9075 -179.902 0.038 -0.0067 179.9332 0.0121 179.587 -179.9775 -0.4026 0.0068 -179.9327 179.9598 0.0203 0.0009 179.9703 -179.9521 0.0174 0.0015 120.1223 -119.8396 179.9545 -59.9247 60.1133 0.0089 179.9147 -179.8849 0.0209 -0.0087 -179.9782 179.885 -0.0844 0.0056 120.1284 -119.8413 -179.8882 -59.7654 60.2649 -90.0027 89.9906 89.9966 -90.0102 -0.0026 179.9885 179.9982 -0.0106 179.9962 -0.0073 0.4245 -179.5791 179.9994 0.0082 0.0029 -179.9882 179.9958 0.0313 0.0025 -179.9619 -179.9938 -0.0361 -0.0006 179.9572 -0.0016 -179.9914 179.9635 -0.0264 -0.0022 179.9878 -179.9607 0.0293 -0.0012 -179.9936 179.9887 -0.0037 0.0031 179.9955 -179.9869 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 19701 NPrTT= 102101 LenC2= 15454 LenP2D= 47178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.18D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00204 0.00282 0.00364 0.00519 0.01107 0.01647 0.01693 0.01771 0.01949 0.01977 0.02016 0.02048 0.02094 0.02135 0.02140 0.02155 0.02156 0.02157 0.02158 0.02159 0.02165 0.02169 0.02191 0.02195 0.02200 0.02219 0.02252 0.02279 0.02318 0.02394 0.02724 0.09763 0.10487 0.10540 0.10595 0.10648 0.10777 0.13247 0.14615 0.15369 0.15799 0.15920 0.15985 0.15993 0.16003 0.16004 0.16013 0.16092 0.16143 0.16275 0.20314 0.20788 0.21943 0.21991 0.22461 0.23133 0.23442 0.23529 0.23618 0.23998 0.24202 0.24428 0.24831 0.24939 0.25002 0.25030 0.25072 0.25178 0.25407 0.25650 0.26316 0.26599 0.28467 0.31597 0.33126 0.33459 0.34125 0.34436 0.34530 0.34840 0.35026 0.35086 0.35105 0.35133 0.35264 0.35268 0.35304 0.35361 0.35882 0.37123 0.38609 0.40600 0.41307 0.42035 0.42358 0.42477 0.42955 0.44403 0.45713 0.46076 0.46354 0.46451 0.46474 0.46528 0.46735 0.46945 0.47323 0.49420 0.50194 0.52265 0.52879 0.53412 0.53782 0.54044 0.54166 0.56092 RFO step: Lambda=-1.93959440D-08. 1 2 0.00063745 0.00000055 0.00000053 0.00000007 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 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 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 3.44394 3.54845 2.67986 2.69102 2.66855 2.67060 2.67273 2.69131 2.58079 2.59418 2.82667 2.68036 2.67602 2.68131 2.66729 2.66464 2.84152 2.66241 2.66765 2.84421 2.06635 2.06609 2.06643 2.81925 2.68088 2.67049 2.06278 2.67448 2.68675 2.68613 2.06605 2.66574 2.07018 2.66372 2.06682 2.67276 2.07027 2.67371 2.07027 2.07037 2.07979 2.08038 2.08051 1.79527 2.07959 2.07920 2.13652 2.06744 2.01902 2.13864 2.12545 2.11393 2.07986 2.08867 2.11390 2.08306 2.08571 2.10347 2.05794 2.12172 2.10295 2.11015 2.07007 2.06459 2.10888 2.10959 2.03714 2.11703 2.12896 2.06914 2.10503 2.10887 2.16985 2.03834 2.07500 2.12699 2.08620 2.06998 2.08643 2.10314 2.09348 1.84316 1.86502 1.96230 1.84980 1.96478 1.96948 1.86565 1.84772 1.96721 1.84811 1.96628 1.95989 2.10582 2.10332 2.07369 2.10703 2.06424 2.11191 2.09892 2.08941 2.09482 2.09850 2.09000 2.09468 2.08608 2.09762 2.09948 1.83344 1.93336 1.93374 1.90925 1.90948 1.94134 -0.00619 3.13482 -3.13946 1.08395 -1.07924 3.13955 -0.01541 3.13895 -0.01436 0.22991 -2.89843 -2.90603 0.24882 3.13413 0.00361 -0.01289 3.13977 -3.13264 0.01371 0.01457 -3.12226 0.02834 -3.09533 -3.12742 0.03209 -0.00963 3.12732 -3.11021 0.02674 0.00257 3.12673 3.10294 -0.05608 -0.55088 1.52833 -2.66190 2.63112 -1.57286 0.52010 0.00618 3.13629 3.11305 -0.04002 -0.00086 -3.12501 -3.10768 0.05136 0.58392 2.69704 -1.50119 -2.59182 -0.47870 1.60625 -2.84268 0.29251 0.31071 -2.83729 0.03043 -3.09311 -3.12349 0.03615 3.12964 -0.01137 -0.02992 3.11226 3.12546 -0.03407 -0.01667 3.10698 -3.14088 0.02966 0.00707 -3.10558 3.13868 -0.00029 -0.00912 3.13510 0.00000 -3.13309 3.11313 -0.01996 0.00410 -3.13620 -3.14019 0.00269 -0.00515 3.14126 3.12792 -0.00887 0.00311 3.13989 -3.13978 -0.00300 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00000 0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00009 0.00010 0.00000 0.00012 -0.00012 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00008 0.00006 0.00009 0.00001 0.00005 -0.00009 -0.00006 -0.00005 -0.00001 0.00012 0.00003 0.00008 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 0.00004 0.00010 0.00019 0.00001 -0.00004 -0.00015 -0.00020 -0.00074 -0.00083 -0.00073 -0.00058 -0.00068 -0.00058 0.00001 -0.00003 -0.00004 -0.00008 0.00001 0.00007 0.00005 0.00011 -0.00182 -0.00183 -0.00189 -0.00187 -0.00187 -0.00193 -0.00015 -0.00011 -0.00021 -0.00017 -0.00005 -0.00009 0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 3.44395 3.54848 2.67988 2.69101 2.66852 2.67060 2.67275 2.69128 2.58076 2.59422 2.82669 2.68037 2.67600 2.68133 2.66730 2.66462 2.84154 2.66239 2.66769 2.84422 2.06634 2.06609 2.06643 2.81924 2.68085 2.67047 2.06278 2.67449 2.68675 2.68613 2.06605 2.66574 2.07018 2.66372 2.06682 2.67277 2.07027 2.67371 2.07027 2.07037 2.07979 2.08038 2.08050 1.79527 2.07959 2.07922 2.13650 2.06745 2.01904 2.13866 2.12541 2.11391 2.07978 2.08876 2.11390 2.08318 2.08559 2.10346 2.05796 2.12171 2.10296 2.11015 2.07006 2.06459 2.10887 2.10959 2.03716 2.11702 2.12895 2.06913 2.10503 2.10889 2.16986 2.03833 2.07499 2.12697 2.08623 2.06997 2.08644 2.10315 2.09345 1.84311 1.86501 1.96225 1.84984 1.96478 1.96955 1.86564 1.84775 1.96725 1.84806 1.96625 1.95990 2.10582 2.10332 2.07369 2.10703 2.06424 2.11191 2.09892 2.08941 2.09482 2.09851 2.09000 2.09468 2.08608 2.09762 2.09948 1.83345 1.93335 1.93372 1.90927 1.90949 1.94135 -0.00622 3.13479 -3.13947 1.08394 -1.07924 3.13953 -0.01546 3.13897 -0.01428 0.22997 -2.89834 -2.90602 0.24887 3.13404 0.00355 -0.01294 3.13976 -3.13251 0.01374 0.01465 -3.12228 0.02833 -3.09534 -3.12747 0.03205 -0.00968 3.12735 -3.11011 0.02693 0.00258 3.12668 3.10280 -0.05628 -0.55162 1.52750 -2.66264 2.63054 -1.57353 0.51952 0.00619 3.13626 3.11302 -0.04010 -0.00084 -3.12494 -3.10763 0.05146 0.58210 2.69522 -1.50308 -2.59369 -0.48057 1.60432 -2.84283 0.29240 0.31050 -2.83745 0.03039 -3.09320 -3.12348 0.03612 3.12968 -0.01132 -0.02988 3.11230 3.12545 -0.03404 -0.01669 3.10700 -3.14083 0.02968 0.00706 -3.10560 3.13864 -0.00032 -0.00911 3.13512 0.00000 -3.13311 3.11315 -0.01995 0.00410 -3.13621 -3.14020 0.00268 -0.00514 3.14124 3.12793 -0.00887 0.00311 3.13990 -3.13977 -0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.005492 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.689699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 15 16 16 17 17 18 19 19 20 23 23 24 24 25 25 26 26 27 28 28 28 18 28 21 21 21 22 22 22 10 16 10 13 14 17 14 15 21 13 15 22 29 30 31 19 20 18 32 20 23 24 33 25 34 26 35 27 36 27 37 38 39 40 41 1.8225 1.8778 1.4181 1.424 1.4121 1.4132 1.4143 1.4242 1.3657 1.3728 1.4958 1.4184 1.4161 1.4189 1.4115 1.4101 1.5037 1.4089 1.4117 1.5051 1.0935 1.0933 1.0935 1.4919 1.4187 1.4132 1.0916 1.4153 1.4218 1.4214 1.0933 1.4106 1.0955 1.4096 1.0937 1.4144 1.0955 1.4149 1.0955 1.0956 1.1006 1.1009 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 10 10 13 8 8 9 14 14 15 13 13 15 9 9 12 9 9 11 11 11 12 8 8 19 10 10 18 1 1 17 16 16 23 16 16 18 2 2 2 3 3 4 5 5 5 6 6 7 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 1 1 39 39 40 1 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 13 14 14 9 17 17 15 21 21 15 22 22 12 29 29 11 30 30 12 31 31 19 20 20 18 32 32 17 20 20 23 24 24 18 33 33 3 4 11 4 11 11 6 7 12 7 12 12 25 34 34 26 35 35 27 36 36 27 37 37 26 38 38 39 40 41 40 41 41 102.8613 119.1519 119.1296 122.4139 118.4558 115.681 122.5349 121.7794 121.1193 119.1674 119.6719 121.1177 119.3505 119.5022 120.5201 117.911 121.5657 120.4902 120.9028 118.6065 118.292 120.8297 120.8707 116.7194 121.2967 121.9803 118.5529 120.6095 120.8295 124.3232 116.7883 118.8885 121.8676 119.5304 118.6009 119.5434 120.5009 119.9476 105.6054 106.8577 112.4315 105.9858 112.5735 112.8432 106.8939 105.8665 112.7127 105.8888 112.6596 112.2936 120.6544 120.5114 118.8139 120.7241 118.2723 121.0034 120.2593 119.7146 120.0244 120.2355 119.7483 120.0162 119.5236 120.1847 120.2911 105.0486 110.7735 110.7951 109.3922 109.4053 111.2306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 18 18 18 16 16 10 10 13 13 14 14 10 10 14 14 10 10 13 13 8 8 9 9 15 15 21 21 14 14 21 21 14 14 14 15 15 15 15 15 22 22 13 13 22 22 13 13 13 15 15 15 8 8 20 20 8 8 19 19 10 10 32 32 1 1 17 17 16 16 24 24 16 16 23 23 19 19 34 34 19 19 35 35 23 23 36 36 24 24 37 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 28 28 28 10 10 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 21 21 13 13 13 13 15 15 15 15 22 22 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 17 20 39 40 41 9 17 19 20 8 17 8 17 12 29 12 29 11 30 11 30 18 32 18 32 9 30 9 30 12 31 12 31 2 3 4 2 3 4 9 29 9 29 11 31 11 31 5 6 7 5 6 7 23 24 23 24 18 33 18 33 1 20 1 20 16 33 16 33 25 34 25 34 26 35 26 35 27 36 27 36 27 37 27 37 26 38 26 38 25 38 25 -0.3548 179.6122 -179.878 62.106 -61.8357 179.8827 -0.8829 179.8484 -0.8225 13.173 -166.0677 -166.5031 14.2562 179.5726 0.2067 -0.7385 179.8956 -179.4868 0.7857 0.8351 -178.8925 1.6237 -177.3494 -179.1881 1.8389 -0.5516 179.1822 -178.2018 1.5319 0.147 179.1483 177.7856 -3.2132 -31.563 87.5669 -152.5157 150.7522 -90.118 29.7994 0.354 179.6964 178.3647 -2.2929 -0.0491 -179.0499 -178.0568 2.9424 33.4564 154.5291 -86.0116 -148.5004 -27.4276 92.0316 -162.8734 16.7594 17.8025 -162.5647 1.7437 -177.2224 -178.9629 2.0711 179.3151 -0.6513 -1.7142 178.3194 179.0759 -1.9522 -0.9552 178.0167 -179.9591 1.6996 0.4048 -177.9365 179.8329 -0.0166 -0.5223 179.6282 -0.0001 -179.5128 178.369 -1.1437 0.2351 -179.6911 -179.9195 0.1543 -0.2948 179.9807 179.2164 -0.5081 0.1782 179.9023 -179.8959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.2761191999997 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.891604 0.000000 8.720560 2.173956 0.000000 9.328459 2.180161 2.179807 0.000000 7.887096 7.143464 6.510352 6.482411 0.000000 9.340050 6.506933 5.696918 5.241328 2.174111 0.000000 8.694710 6.485784 5.247566 5.661819 2.180111 2.179886 0.000000 4.576436 5.517900 6.655837 6.218940 5.516840 6.241637 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0.90319 1.20690 1.31705 1.41362 0.35333 0.43468 0.48854 1.13097 0.86126 1.02890 0.90304 1.38466 1.22896 1.32382 0.47213 0.36983 0.43224 1.13096 0.86127 1.02813 0.90110 1.32278 1.39804 1.21993 0.43248 0.48448 0.36462 1.13097 0.86126 1.02890 0.90337 1.38238 1.17591 1.37861 0.47020 0.33590 0.46888 1.13097 0.86127 1.02865 0.90293 1.20934 1.35495 1.37370 0.35392 0.45086 0.47126 1.15978 0.83017 0.89382 0.74713 0.94766 1.07455 0.91061 -0.15530 0.26175 0.27106 1.17426 0.81369 0.75940 0.39076 0.92101 0.82333 0.89850 -0.10955 0.06480 -0.15874 1.17427 0.81372 0.76747 0.38765 0.92043 0.88919 0.81661 -0.07302 0.14956 0.21860 1.17423 0.81398 0.75635 0.36836 0.92444 0.85858 0.87379 -0.14793 0.09568 -0.02309 1.17423 0.81398 0.75650 0.36807 0.92362 0.84251 0.89035 -0.14586 0.12568 -0.05487 1.17434 0.81383 0.75231 0.60236 0.90767 0.80361 0.92169 0.14776 0.18157 0.23495 1.17434 0.81384 0.75218 0.60033 0.90892 0.81690 0.90735 0.15177 0.23535 0.18220 1.17430 0.81385 0.74994 0.59466 0.94650 0.81040 0.88488 0.21859 0.16905 0.08024 1.17431 0.81376 0.77279 0.37507 0.89984 0.90545 0.80957 -0.02275 0.11473 0.19752 1.17430 0.81388 0.75157 0.50070 0.93755 0.89581 0.82149 0.08156 0.12321 0.19320 1.17438 0.81393 0.74944 0.58947 0.94873 0.86600 0.79164 0.00400 0.03906 0.16653 1.17426 0.81375 0.75810 0.39659 0.84955 0.88045 0.91702 0.04843 -0.04050 -0.15649 1.17432 0.81388 0.75342 0.52427 0.95850 0.88905 0.80179 0.22652 0.02402 0.16689 1.17464 0.81376 0.81822 0.27229 0.76353 0.73585 0.87588 0.10573 0.08984 0.10914 1.17464 0.81376 0.81816 0.27266 0.76877 0.78910 0.81740 0.10610 0.09171 0.10655 1.17436 0.81397 0.75362 0.53202 0.84089 0.88589 0.90563 0.17239 0.21166 0.11029 1.17436 0.81396 0.75364 0.53316 0.84085 0.86544 0.92605 0.17384 0.09081 0.22774 1.17438 0.81411 0.75619 0.50693 0.83424 0.86551 0.92511 0.14225 0.04519 0.16338 1.17438 0.81411 0.75628 0.50719 0.83363 0.87900 0.91208 0.13861 0.17219 0.03932 1.17438 0.81413 0.75595 0.51974 0.84403 0.87584 0.90460 0.19647 0.13614 0.02119 1.17419 0.81437 0.72427 0.81221 0.93845 0.88598 0.91149 0.21654 0.19409 0.20453 0.51283 0.20037 0.51320 0.20206 0.51308 0.19990 0.51529 0.21105 0.51289 0.19952 0.51938 0.23677 0.51911 0.23514 0.52039 0.24484 0.52032 0.24438 0.52025 0.24346 0.50760 0.21939 0.50945 0.21650 0.51208 0.22468 -3.6940 -3.0343 -0.0842 4.7812 -170.6817 -155.1938 -174.4076 -5.8021 -6.1316 0.3516 -3.9207 11.5672 -7.6466 -5.8021 -6.1316 0.3516 7.4745 24.9543 65.3325 -22.9894 80.6903 47.9421 -20.3818 49.3572 14.0455 28.9616 -11233.3944 -3688.6715 -2998.1140 -496.6078 -262.4168 -214.4772 -150.4549 -235.4397 -243.4307 -2462.3785 -2408.9144 -1235.1735 -1.0504 -42.3683 -150.3038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.2761191999997 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.100030 0.000000 8.199899 2.263936 0.000000 8.980273 2.273032 2.264860 0.000000 9.194007 7.121332 6.889850 6.316384 0.000000 10.201363 6.322842 5.826067 4.883599 2.271402 0.000000 9.748458 6.903109 5.959355 5.875322 2.264065 2.265298 0.000000 4.650293 6.466141 6.756731 7.273849 4.920616 6.383823 5.518074 0.000000 5.414212 4.213282 4.510067 4.850587 4.230092 4.855714 4.499817 2.423455 0.000000 4.159090 5.173587 5.667476 6.194606 5.137963 6.170252 5.605445 1.365697 1.495810 0.000000 7.089162 2.428874 2.435733 2.429773 4.809055 4.203998 4.516315 4.869550 2.454763 3.841123 0.000000 7.855472 4.814296 4.508538 4.218422 2.430024 2.430203 2.433080 4.197211 2.454886 3.813530 2.422385 0.000000 6.641712 5.031392 5.007532 5.049975 2.837438 3.690011 3.241088 2.792520 1.418386 2.512933 2.808314 1.408887 0.000000 5.707034 2.819882 3.257029 3.683048 5.037232 5.046278 5.006387 3.729509 1.416089 2.552175 1.411468 2.808834 2.435407 0.000000 8.069517 3.680331 3.284823 2.826560 3.671563 2.811095 3.297156 5.077870 2.858785 4.354176 1.410065 1.411659 2.456304 2.457182 0.000000 4.099547 7.511167 7.912561 8.524546 6.100072 7.707462 6.774353 1.372782 3.699122 2.361397 6.136264 5.565498 4.159518 4.898133 6.435335 0.000000 2.867534 5.084751 5.933029 6.567082 6.470453 7.354976 6.937771 2.441863 2.546803 1.418889 4.422085 4.990428 3.807417 3.016911 5.259820 2.797577 0.000000 1.822457 6.398008 7.256371 7.970794 7.445307 8.570768 8.009201 2.830461 3.823695 2.434554 5.829159 6.227050 4.939476 4.421742 6.622075 2.448594 1.413164 0.000000 5.305296 8.871743 9.115820 9.701305 6.349988 8.225480 7.088415 2.439655 4.856319 3.703352 7.292385 6.320758 4.970490 6.162376 7.380048 1.491881 4.288500 3.831674 0.000000 2.765735 7.507054 8.151002 8.856373 7.284462 8.724552 7.934344 2.433202 4.269507 2.775124 6.564398 6.466216 5.078049 5.200461 7.124964 1.418659 2.435668 1.415276 2.545621 0.000000 7.736559 1.418120 1.424025 1.412138 6.150378 5.148401 5.668717 6.212715 3.822508 5.065943 1.503670 3.803927 4.311352 2.514359 2.519626 7.407601 5.351758 6.741025 8.644006 7.658968 0.000000 9.151377 6.159830 5.654655 5.167206 1.413219 1.414349 1.424179 5.096038 3.825951 5.026561 3.803630 1.505091 2.515750 4.313426 2.520060 6.406811 6.309964 7.448680 6.876302 7.488141 5.038666 0.000000 5.538289 10.046026 10.420382 10.996163 7.593633 9.547426 8.456270 3.737585 6.151562 4.890030 8.604050 7.688895 6.330565 7.418368 8.741998 2.546928 5.206826 4.421335 1.421766 3.017029 9.924598 8.220208 0.000000 6.559233 9.174963 9.136030 9.697762 5.644384 7.612845 6.246338 2.832573 5.000229 4.190851 7.306256 5.951232 4.745190 6.367932 7.147612 2.517268 5.113521 4.953898 1.421438 3.805752 8.728262 6.236286 2.444748 0.000000 6.905562 11.311080 11.566953 12.124951 8.150870 10.232287 9.020627 4.887163 7.293121 6.137809 9.726367 8.571064 7.280569 8.615160 9.726232 3.837972 6.575035 5.827823 2.460998 4.419593 11.096669 8.903030 1.410650 2.821673 0.000000 7.747306 10.544502 10.424112 10.960888 6.375606 8.456703 6.991962 4.235078 6.351931 5.596281 8.599377 7.054483 5.953986 7.728688 8.322645 3.817829 6.500662 6.240604 2.460637 4.990546 10.040531 7.112932 2.822467 1.409581 2.444284 0.000000 7.903028 11.542754 11.574979 12.115809 7.616902 9.746528 8.375252 5.093120 7.385514 6.439524 9.731114 8.300202 7.126692 8.757457 9.547081 4.339939 7.134801 6.614405 2.848267 5.244277 11.155490 8.418627 2.449725 2.448941 1.414365 1.414866 0.000000 1.877759 5.856583 7.213683 7.948065 9.422820 10.030508 9.850893 5.454155 5.373796 4.521332 6.434084 7.734328 6.745752 5.192575 7.620112 5.333793 3.108913 2.893235 6.720501 4.225813 6.749427 9.161284 7.183500 7.831275 8.583084 9.131052 9.469951 0.000000 6.759016 6.089397 6.066751 6.118938 2.559459 4.056783 3.326332 2.401027 2.158585 2.680079 3.901606 2.189415 1.093466 3.416961 3.453850 3.672974 4.076944 4.971056 4.212582 4.806432 5.404534 2.745825 5.561941 3.832330 6.395615 4.965951 6.152119 7.146800 0.000000 5.079948 2.478067 3.294839 3.993866 6.107781 6.105099 6.062012 4.120203 2.188832 2.798339 2.159942 3.901722 3.437316 1.093329 3.433799 5.086201 2.721935 4.076142 6.470859 5.090389 2.691215 5.406193 7.629421 6.868980 8.907752 8.265088 9.193902 4.317587 4.332197 0.000000 9.116312 4.028924 3.392214 2.518966 4.011682 2.492254 3.414645 6.142696 3.952177 5.447498 2.182764 2.184637 3.448797 3.449714 1.093505 7.506821 6.330493 7.703374 8.403677 8.217777 2.740305 2.739811 9.773091 8.089136 10.713765 9.203709 10.464986 8.573927 4.362654 4.334556 0.000000 3.053652 4.241003 5.347585 5.956358 6.884698 7.461406 7.267562 3.421849 2.782583 2.186794 4.059185 5.138644 4.166856 2.714370 5.116805 3.888315 1.091579 2.183958 5.378525 3.433965 4.733639 6.564900 6.280160 6.168041 7.656632 7.564184 8.223662 2.599841 4.668644 2.088447 6.126374 0.000000 2.864524 8.506700 9.171702 9.926031 8.230037 9.761211 8.909543 3.418931 5.361492 3.867768 7.648050 7.531805 6.134979 6.275200 8.215671 2.186861 3.429399 2.177888 2.782853 1.093304 8.713392 8.505258 2.721294 4.159681 4.057873 5.133602 5.098904 4.610648 5.790685 6.107976 9.308241 4.345464 0.000000 4.878927 10.081464 10.646219 11.220165 8.283011 10.159256 9.207547 4.106628 6.433127 5.052405 8.869716 8.199996 6.807269 7.602389 9.152189 2.784622 5.074376 4.063265 2.191591 2.721023 10.113854 8.865744 1.095491 3.445219 2.163250 3.917500 3.433333 6.623045 6.146698 7.675625 10.212076 6.090911 2.113442 0.000000 6.726644 8.440340 8.248906 8.808205 4.766607 6.638773 5.185339 2.461839 4.268741 3.729478 6.443389 4.986628 3.858641 5.621994 6.195237 2.695694 4.859887 4.997918 2.165517 4.082089 7.877555 5.242852 3.428656 1.093717 3.915260 2.184340 3.446213 7.779871 2.957122 6.227981 7.104062 5.841622 4.665175 4.341979 0.000000 7.331271 12.212436 12.553506 13.106632 9.169526 11.272016 10.103389 5.856880 8.268945 7.051949 10.716159 9.615963 8.311681 9.567175 10.757327 4.717740 7.355889 6.471128 3.450144 5.075291 12.066136 9.958382 2.173066 3.917164 1.095542 3.438768 2.179742 9.093677 7.438155 9.801815 11.754416 8.417226 4.518209 2.481764 5.010711 0.000000 8.698719 10.925837 10.625029 11.137253 6.188119 8.253636 6.659162 4.871899 6.749720 6.200162 8.839461 7.097091 6.156035 8.110733 8.408919 4.688811 7.237756 7.122546 3.449843 5.942005 10.291529 6.945563 3.917998 2.172466 3.438661 1.095538 2.180103 9.997418 5.145603 8.743993 9.204809 8.267710 6.163121 5.013016 2.516577 4.346707 0.000000 8.942697 12.591132 12.565092 13.091483 8.315989 10.480677 9.062699 6.160479 8.413166 7.514384 10.723459 9.184564 8.071619 9.793494 10.468400 5.435514 8.230022 7.697437 3.943860 6.317229 12.161478 9.180402 3.442481 3.442386 2.181504 2.183096 1.095592 10.541331 7.064615 10.259649 11.349429 9.318590 6.110429 4.334917 4.354941 2.513405 2.515517 0.000000 2.410475 6.617205 8.036988 8.786186 10.511414 11.092226 10.942981 6.501395 6.468940 5.613101 7.424284 8.813965 7.843556 6.229817 8.649583 6.274849 4.196781 3.829333 7.602657 5.065527 7.618120 10.248604 7.932816 8.774610 9.309499 10.035344 10.280357 1.100576 8.242501 5.306877 9.575937 3.689939 5.274352 7.271974 8.785731 9.729047 10.936647 11.332263 0.000000 2.490846 5.364605 6.971904 7.402254 8.958630 9.501849 9.550943 5.390461 5.065026 4.364922 6.000798 7.311021 6.394813 4.831602 7.161365 5.425932 3.031129 3.107208 6.844151 4.461122 6.313829 8.728152 7.368279 7.913853 8.774502 9.236608 9.624840 1.100890 6.840079 4.010584 8.083199 2.367285 4.972132 6.840881 7.812482 9.315484 10.079409 10.703778 1.796613 0.000000 2.491185 5.266089 6.410277 7.387549 9.242009 9.699975 9.422671 5.387926 5.053382 4.357493 5.904622 7.373049 6.464797 4.708516 7.153601 5.427172 3.031723 3.105105 6.848971 4.455974 6.118590 8.834650 7.462845 7.836157 8.854867 9.170461 9.629843 1.100957 6.963609 3.747168 8.080491 2.394341 4.954164 7.023695 7.668639 9.447886 9.967702 10.708815 1.796812 1.817106 0.000000 0.1722646 0.0969294 0.0643439 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= 294 294 294 294 294 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 19701 NPrTT= 102101 LenC2= 15316 LenP2D= 46730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.98D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 292 293 293 293 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1819.65193372100 -1819.75594403703 -0.104010316029 -1820.05342119032 -0.297477153294 -1820.05668846953 -0.003267279202 -1820.07096548676 -0.014277017230 -1820.07356062482 -0.002595138065 -1820.07364178213 -0.000081157315 -1820.07365347546 -0.000011693326 -1820.07388281585 -0.000229340386 -1820.07390053019 -0.000017714343 -1820.07389428797 0.000006242215 -1820.07390166539 -0.000007377417 -1820.07390186949 -0.000000204102 -1820.07390187099 -0.000000001498 -1820.07390187118 -0.000000000188 -1820.07390187118 0.000000000000 -1820.07390187 16 1.814827081779e+03 -9.608352763521e+03 3.312081266123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45331991e+00 -1.19379480e+00 -3.31136655e-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 41 16 9 9 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024115282 -0.005160693 -0.031358607 -0.029115904 -0.026585024 0.028162143 0.043047331 -0.026602694 -0.011072876 0.016755550 0.041197937 0.028169237 -0.027897609 0.009493180 -0.038179799 0.016438214 0.043144916 0.021436014 0.044273520 -0.023950704 -0.017810109 0.004367306 0.004053588 0.002794631 0.021613564 0.003344866 0.002075927 -0.006319260 0.004052245 0.003261326 -0.003756996 -0.001709077 -0.002909093 -0.004903626 -0.000673194 0.001846561 -0.003591550 0.002310890 -0.007721108 -0.003864560 -0.005472987 0.005557793 0.014475424 0.004385321 0.002428576 0.003979256 0.010506826 0.003462340 0.006603961 -0.008617720 -0.004156708 0.000085296 -0.010355466 -0.000195934 -0.011111187 0.005583978 0.003578087 -0.009886508 -0.010204187 -0.008509365 -0.021032313 0.009654755 -0.030444829 -0.021780999 -0.020182301 0.023303715 -0.001380255 -0.005681807 0.010488381 -0.000926445 0.006084584 -0.010753121 -0.003877701 -0.000796441 0.010179902 -0.003555913 0.008220317 -0.005859846 -0.008897820 0.008675880 0.004630238 0.012205205 -0.010347475 0.014873630 -0.001714828 0.001587201 -0.003140610 -0.001817202 -0.001785335 0.002955357 0.005488226 0.001632460 0.001026576 0.003904439 -0.002458698 -0.002090993 -0.004098060 -0.001025561 0.000329566 0.003476397 -0.004803238 0.001695656 0.003498906 -0.001147778 -0.004843891 -0.002138189 -0.000723198 0.006129869 -0.001987128 0.004866076 -0.003863688 -0.004521607 0.004358763 0.002378042 -0.002663695 -0.002995133 -0.004385465 -0.001368459 -0.000421411 0.005333702 0.006110504 -0.001453661 0.001198770 0.044273520 0.013825684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1820.12922706269 -1820.13059848313 -0.001371420443 -1820.13059920641 -0.000000723280 -1820.13060574909 -0.000006542676 -1820.13077088829 -0.000165139203 -1820.13077850066 -0.000007612367 -1820.13077233863 0.000006162029 -1820.13078125090 -0.000008912274 -1820.13078141796 -0.000000167054 -1820.13078141926 -0.000000001301 -1820.13078141934 -0.000000000085 -1820.13078141938 -0.000000000042 -1820.13078141937 0.000000000014 -1820.13078142 13 1.812508437376e+03 -9.525450238782e+03 3.272122393007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F F F F N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.221217 -0.166390 -0.158239 -0.156597 -0.157652 -0.160678 -0.159474 -0.093683 0.413741 0.016477 0.316901 0.322699 -0.480846 -0.484275 -0.482040 0.063384 -0.235644 -0.166142 0.339363 -0.294968 0.227600 0.238547 -0.368079 -0.369621 -0.245201 -0.229002 -0.234931 -0.858327 0.315911 0.254877 0.296030 0.234898 0.245200 0.222181 0.268458 0.228633 0.231478 0.232620 0.271231 0.270384 0.269958 0.00000 -1.63130048e+00 -1.37770858e+00 2.59706307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1464 -3.5018 0.6601 5.4672 -170.2683 -156.5234 -173.6730 -3.3903 0.4475 -6.1013 -3.4468 10.2981 -6.8514 -3.3903 0.4475 -6.1013 -74.8355 11.4635 7.6882 -38.3216 112.4664 19.4159 50.4355 38.6185 2.0061 4.0282 -11485.8957 -6008.7147 -470.7619 18.8557 -18.3457 -32.7342 9.3897 75.2657 162.3633 -3197.3318 -2215.6118 -1223.8983 -10.9641 64.4950 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AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178347 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H13F6NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.2761191999997 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13439.inp" -scrdir="/scratch/" chk=000178347-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 000178347 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 32 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000030 0.153613 0.026967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.412551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2620.6886897648 314 736 314 105 105 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 41 41 41 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 0 400.2761191999997 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.100030 0.000000 8.199899 2.263936 0.000000 8.980273 2.273032 2.264860 0.000000 9.194007 7.121332 6.889850 6.316384 0.000000 10.201363 6.322842 5.826067 4.883599 2.271401 0.000000 9.748458 6.903108 5.959355 5.875322 2.264065 2.265297 0.000000 4.650293 6.466141 6.756731 7.273849 4.920616 6.383823 5.518073 0.000000 5.414211 4.213282 4.510067 4.850587 4.230093 4.855714 4.499817 2.423455 0.000000 4.159089 5.173587 5.667476 6.194606 5.137963 6.170252 5.605445 1.365697 1.495810 0.000000 7.089162 2.428874 2.435733 2.429772 4.809056 4.203998 4.516315 4.869550 2.454764 3.841124 0.000000 7.855472 4.814296 4.508539 4.218422 2.430024 2.430203 2.433079 4.197211 2.454887 3.813530 2.422385 0.000000 6.641712 5.031392 5.007532 5.049975 2.837438 3.690011 3.241087 2.792520 1.418387 2.512934 2.808315 1.408887 0.000000 5.707034 2.819882 3.257028 3.683048 5.037233 5.046278 5.006387 3.729509 1.416089 2.552175 1.411469 2.808835 2.435407 0.000000 8.069516 3.680331 3.284823 2.826560 3.671563 2.811095 3.297155 5.077870 2.858785 4.354176 1.410065 1.411659 2.456303 2.457182 0.000000 4.099547 7.511168 7.912561 8.524546 6.100072 7.707461 6.774352 1.372783 3.699123 2.361397 6.136264 5.565498 4.159519 4.898133 6.435335 0.000000 2.867533 5.084751 5.933029 6.567082 6.470453 7.354976 6.937771 2.441863 2.546803 1.418889 4.422085 4.990428 3.807417 3.016911 5.259820 2.797577 0.000000 1.822456 6.398008 7.256371 7.970794 7.445308 8.570768 8.009200 2.830462 3.823695 2.434554 5.829159 6.227050 4.939477 4.421742 6.622075 2.448594 1.413164 0.000000 5.305296 8.871743 9.115820 9.701305 6.349989 8.225480 7.088415 2.439655 4.856319 3.703351 7.292385 6.320758 4.970490 6.162377 7.380049 1.491881 4.288500 3.831674 0.000000 2.765734 7.507053 8.151001 8.856373 7.284462 8.724551 7.934343 2.433202 4.269506 2.775123 6.564397 6.466215 5.078049 5.200460 7.124963 1.418659 2.435667 1.415275 2.545621 0.000000 7.736559 1.418120 1.424025 1.412137 6.150378 5.148401 5.668717 6.212715 3.822508 5.065943 1.503669 3.803927 4.311352 2.514359 2.519626 7.407601 5.351758 6.741025 8.644006 7.658967 0.000000 9.151376 6.159830 5.654655 5.167206 1.413219 1.414349 1.424178 5.096037 3.825951 5.026560 3.803630 1.505090 2.515749 4.313426 2.520059 6.406810 6.309964 7.448680 6.876302 7.488140 5.038666 0.000000 5.538289 10.046026 10.420382 10.996163 7.593634 9.547426 8.456270 3.737585 6.151562 4.890030 8.604051 7.688895 6.330566 7.418368 8.741998 2.546928 5.206825 4.421334 1.421766 3.017029 9.924598 8.220208 0.000000 6.559232 9.174962 9.136029 9.697761 5.644384 7.612844 6.246337 2.832573 5.000229 4.190850 7.306256 5.951232 4.745190 6.367931 7.147611 2.517268 5.113521 4.953898 1.421439 3.805752 8.728261 6.236286 2.444748 0.000000 6.905562 11.311080 11.566953 12.124951 8.150871 10.232287 9.020628 4.887163 7.293121 6.137808 9.726368 8.571064 7.280570 8.615160 9.726232 3.837972 6.575035 5.827823 2.460998 4.419593 11.096669 8.903031 1.410650 2.821674 0.000000 7.747305 10.544501 10.424111 10.960887 6.375605 8.456702 6.991961 4.235077 6.351930 5.596281 8.599377 7.054483 5.953986 7.728688 8.322644 3.817828 6.500661 6.240603 2.460637 4.990546 10.040531 7.112932 2.822467 1.409581 2.444284 0.000000 7.903028 11.542755 11.574979 12.115810 7.616903 9.746528 8.375252 5.093120 7.385514 6.439524 9.731114 8.300202 7.126693 8.757458 9.547081 4.339939 7.134801 6.614406 2.848268 5.244277 11.155490 8.418627 2.449725 2.448942 1.414365 1.414867 0.000000 1.877760 5.856583 7.213683 7.948065 9.422820 10.030507 9.850893 5.454155 5.373795 4.521332 6.434084 7.734328 6.745752 5.192574 7.620112 5.333793 3.108913 2.893236 6.720501 4.225813 6.749427 9.161284 7.183500 7.831275 8.583084 9.131051 9.469951 0.000000 6.759016 6.089397 6.066751 6.118938 2.559460 4.056783 3.326331 2.401027 2.158586 2.680079 3.901607 2.189415 1.093466 3.416962 3.453850 3.672973 4.076944 4.971056 4.212582 4.806431 5.404534 2.745825 5.561942 3.832329 6.395616 4.965950 6.152120 7.146799 0.000000 5.079948 2.478067 3.294839 3.993865 6.107781 6.105099 6.062012 4.120203 2.188832 2.798340 2.159942 3.901723 3.437316 1.093329 3.433800 5.086201 2.721936 4.076143 6.470859 5.090389 2.691215 5.406193 7.629421 6.868980 8.907752 8.265088 9.193903 4.317587 4.332198 0.000000 9.116312 4.028924 3.392214 2.518965 4.011682 2.492254 3.414645 6.142696 3.952177 5.447498 2.182764 2.184638 3.448797 3.449714 1.093505 7.506821 6.330494 7.703375 8.403677 8.217777 2.740305 2.739811 9.773091 8.089136 10.713766 9.203709 10.464987 8.573927 4.362654 4.334556 0.000000 3.053652 4.241003 5.347585 5.956358 6.884699 7.461406 7.267562 3.421850 2.782583 2.186795 4.059185 5.138645 4.166857 2.714371 5.116805 3.888316 1.091579 2.183958 5.378526 3.433965 4.733639 6.564900 6.280160 6.168041 7.656633 7.564183 8.223662 2.599841 4.668645 2.088448 6.126375 0.000000 2.864525 8.506700 9.171702 9.926031 8.230037 9.761211 8.909542 3.418932 5.361492 3.867768 7.648050 7.531804 6.134980 6.275200 8.215671 2.186861 3.429399 2.177888 2.782852 1.093305 8.713392 8.505258 2.721293 4.159680 4.057872 5.133601 5.098904 4.610649 5.790685 6.107976 9.308242 4.345465 0.000000 4.878927 10.081464 10.646219 11.220165 8.283011 10.159256 9.207547 4.106628 6.433127 5.052405 8.869716 8.199996 6.807270 7.602389 9.152189 2.784622 5.074376 4.063265 2.191591 2.721024 10.113854 8.865744 1.095491 3.445219 2.163249 3.917500 3.433334 6.623045 6.146698 7.675625 10.212077 6.090911 2.113442 0.000000 6.726643 8.440340 8.248906 8.808205 4.766607 6.638773 5.185339 2.461839 4.268741 3.729477 6.443390 4.986628 3.858642 5.621994 6.195237 2.695694 4.859887 4.997918 2.165517 4.082089 7.877555 5.242852 3.428657 1.093716 3.915260 2.184339 3.446213 7.779871 2.957122 6.227981 7.104063 5.841622 4.665175 4.341979 0.000000 7.331270 12.212435 12.553506 13.106632 9.169526 11.272015 10.103388 5.856880 8.268945 7.051948 10.716159 9.615963 8.311681 9.567175 10.757326 4.717740 7.355888 6.471128 3.450144 5.075291 12.066136 9.958381 2.173066 3.917164 1.095541 3.438767 2.179741 9.093677 7.438155 9.801815 11.754416 8.417226 4.518209 2.481764 5.010710 0.000000 8.698719 10.925837 10.625029 11.137253 6.188119 8.253636 6.659162 4.871899 6.749720 6.200162 8.839461 7.097090 6.156035 8.110733 8.408919 4.688811 7.237756 7.122546 3.449844 5.942005 10.291529 6.945563 3.917999 2.172466 3.438662 1.095539 2.180104 9.997418 5.145603 8.743993 9.204810 8.267711 6.163120 5.013016 2.516577 4.346706 0.000000 8.942697 12.591132 12.565091 13.091482 8.315989 10.480677 9.062699 6.160479 8.413166 7.514383 10.723459 9.184563 8.071619 9.793494 10.468400 5.435513 8.230022 7.697436 3.943859 6.317229 12.161478 9.180402 3.442481 3.442386 2.181505 2.183096 1.095592 10.541331 7.064615 10.259649 11.349429 9.318590 6.110428 4.334917 4.354940 2.513405 2.515516 0.000000 2.410476 6.617204 8.036987 8.786186 10.511415 11.092225 10.942980 6.501395 6.468939 5.613101 7.424284 8.813965 7.843556 6.229817 8.649583 6.274850 4.196781 3.829334 7.602658 5.065527 7.618120 10.248603 7.932816 8.774610 9.309499 10.035344 10.280358 1.100576 8.242501 5.306877 9.575937 3.689939 5.274353 7.271975 8.785731 9.729048 10.936648 11.332263 0.000000 2.490846 5.364605 6.971904 7.402253 8.958630 9.501848 9.550943 5.390461 5.065026 4.364922 6.000798 7.311022 6.394813 4.831602 7.161365 5.425933 3.031129 3.107209 6.844151 4.461122 6.313829 8.728152 7.368278 7.913852 8.774502 9.236608 9.624840 1.100891 6.840079 4.010584 8.083199 2.367284 4.972132 6.840881 7.812482 9.315484 10.079410 10.703778 1.796613 0.000000 2.491185 5.266090 6.410277 7.387549 9.242010 9.699975 9.422671 5.387927 5.053382 4.357493 5.904622 7.373050 6.464798 4.708517 7.153601 5.427173 3.031724 3.105105 6.848971 4.455974 6.118591 8.834651 7.462845 7.836157 8.854867 9.170461 9.629843 1.100957 6.963610 3.747168 8.080491 2.394341 4.954164 7.023695 7.668639 9.447886 9.967703 10.708815 1.796812 1.817107 0.000000 C20H13F6NS 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 0 400.2761191999997 AuxInfo=1/0/N:28,27,25,26,23,24,13,14,15,20,17,19,9,12,11,18,16,10,22,21,5,6,7,2,3,4,8,1/E:(3,4)(5,6)(7,8)(14,15)(19,20)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.2/rA:41SFFFFFFN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;;;s9s12;s9s11;s11s12;s8;s10;s1s17;s16;s16s18;s2s3s4s11;s5s6s7s12;s19;s19;s23;s24;s25s26;s1;s13;s14;s15;s17;s20;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1722647 0.0969294 0.0643439 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= 19701 NPrTT= 102101 LenC2= 15316 LenP2D= 46730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.98D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 292 293 294 294 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1819.68715737832 -1819.73698792332 -0.049830545005 -1820.09853077954 -0.361542856214 -1820.10558093627 -0.007050156738 -1820.12581604657 -0.020235110292 -1820.13035166117 -0.004535614602 -1820.13058038499 -0.000228723819 -1820.13060541497 -0.000025029980 -1820.13061347423 -0.000008059265 -1820.13076526271 -0.000151788482 -1820.13077829069 -0.000013027978 -1820.13077621990 0.000002070794 -1820.13077859962 -0.000002379718 -1820.13077865735 -0.000000057735 -1820.13077865835 -0.000000001000 -1820.13077865833 0.000000000018 -1820.13077865839 -0.000000000055 -1820.13077866 17 1.812508342719e+03 -9.525450073006e+03 3.272122261863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 939524096 MDV= 939320947 LenX= 939320947 LenY= 939221910 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.91D+02 1.38D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.01D+02 2.29D+00. 123 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 9.26D-01 1.06D-01. 123 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 7.94D-04 3.13D-03. 109 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.27D-07 3.38D-05. 26 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.74D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.98D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.393 20.851 332.117 4.368 -14.303 114.717 639.198 17.351 643.414 17.016 -32.670 192.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6040.100S 2017-09-13T23:37:37.000+02:00 -88.11899 -24.31904 -24.31884 -24.31449 -24.31337 -24.31179 -24.30729 -14.01381 -10.16808 -10.16346 -9.97628 -9.97604 -9.97215 -9.96979 -9.96962 -9.96082 -9.96064 -9.95793 -9.94937 -9.94823 -9.93971 -9.93549 -9.92890 -9.91917 -9.91745 -9.91709 -9.91481 -9.91181 -7.72009 -5.74352 -5.73804 -5.72931 -1.20159 -1.19710 -1.12812 -1.12333 -1.12021 -1.11571 -0.89230 -0.83981 -0.79046 -0.78566 -0.76535 -0.76054 -0.72222 -0.71928 -0.68461 -0.68047 -0.66613 -0.65803 -0.63164 -0.61942 -0.59501 -0.58516 -0.57105 -0.55417 -0.53771 -0.53198 -0.52978 -0.52788 -0.52336 -0.51671 -0.48868 -0.48659 -0.47850 -0.47144 -0.46524 -0.44511 -0.43964 -0.41950 -0.41337 -0.41122 -0.40471 -0.40352 -0.40135 -0.39917 -0.39797 -0.39644 -0.39428 -0.38306 -0.38135 -0.38043 -0.37877 -0.37282 -0.37122 -0.37054 -0.36570 -0.36108 -0.35709 -0.35598 -0.35205 -0.35001 -0.34331 -0.33778 -0.31723 -0.31246 -0.30931 -0.30904 -0.29351 -0.27865 -0.25355 -0.23655 -0.22819 -0.22197 -0.21789 -0.11138 -0.10431 -0.08810 -0.06007 -0.04456 -0.02492 -0.02225 0.00335 0.01259 0.01681 0.02765 0.02852 0.03736 0.05949 0.06627 0.07219 0.08145 0.08995 0.09923 0.10664 0.10859 0.11267 0.11957 0.12715 0.13239 0.13291 0.13812 0.14760 0.14932 0.15929 0.16891 0.17358 0.18545 0.19709 0.19880 0.20079 0.20614 0.21387 0.21876 0.22006 0.22615 0.22789 0.23077 0.23610 0.23919 0.24204 0.24785 0.25785 0.26311 0.26714 0.26961 0.27168 0.27606 0.28352 0.28748 0.29855 0.30616 0.30978 0.31390 0.31571 0.31873 0.32442 0.33313 0.33519 0.33925 0.34683 0.34698 0.35119 0.36268 0.36906 0.37148 0.37814 0.37935 0.38400 0.38867 0.39686 0.40078 0.40524 0.40782 0.41231 0.41426 0.42091 0.42644 0.42889 0.43681 0.44695 0.45894 0.46141 0.46390 0.47462 0.48239 0.48805 0.49539 0.52555 0.53612 0.54198 0.56333 0.56632 0.57064 0.58300 0.58726 0.59476 0.59984 0.60942 0.62078 0.63138 0.63860 0.65120 0.66158 0.66541 0.68058 0.69740 0.70360 0.71907 0.74447 0.74728 0.75382 0.76175 0.76749 0.77426 0.78047 0.79809 0.82130 0.82999 0.84633 0.86517 0.88107 0.88622 0.90071 0.91619 0.93119 0.93649 0.93816 0.94593 0.95335 0.95992 0.97447 0.98537 1.00168 1.00516 1.01487 1.01927 1.03383 1.04294 1.04458 1.04935 1.05835 1.07082 1.07242 1.09336 1.09584 1.10331 1.11171 1.11194 1.12642 1.13994 1.16227 1.18395 1.19128 1.19613 1.21235 1.24284 1.25201 1.26978 1.30439 1.32524 1.35804 1.40866 1.44649 1.47343 1.48784 1.77866 1.81766 1.83465 1.84601 2.16069 2.17952 5.09796 5.11704 5.20909 7.44603 22.19821 22.34930 22.36180 22.41257 22.44536 22.50865 22.51401 22.53114 22.53650 22.54869 22.60429 22.63678 22.66733 22.67231 22.68536 22.69800 22.71392 22.74432 22.77257 22.77567 31.55061 52.89299 52.90932 52.91758 52.92338 53.04612 53.05350 191.70491 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 S F F F F F F N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.221113 -0.166392 -0.158244 -0.156597 -0.157659 -0.160676 -0.159485 -0.093556 0.413650 0.016212 0.317171 0.322618 -0.480947 -0.484303 -0.481922 0.063347 -0.235536 -0.166019 0.339301 -0.294983 0.227539 0.238635 -0.368031 -0.369609 -0.245189 -0.228992 -0.234944 -0.858288 0.315911 0.254865 0.296011 0.234870 0.245212 0.222187 0.268461 0.228625 0.231469 0.232621 0.271232 0.270376 0.269946 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 28 S F F F F F F N C C C C C C C C C C C C C C C C C C C C 0.221113 -0.166392 -0.158244 -0.156597 -0.157659 -0.160676 -0.159485 -0.093556 0.413650 0.016212 0.317171 0.322618 -0.165037 -0.229438 -0.185911 0.063347 -0.000667 -0.166019 0.339301 -0.049771 0.227539 0.238635 -0.145843 -0.101149 -0.016564 0.002477 -0.002323 -0.046734 0.00000 -1.57579240e+00 1.45292957e+00 -1.79697726e-01 3.55392613e+02 2.08508665e+01 3.32116595e+02 4.36786832e+00 -1.43032438e+01 1.14716858e+02 -3.1253 -0.0010 0.0007 0.0011 2.0418 2.7396 7.7441 9.5131 14.0485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3554 9.4685 14.0152 33.3009 42.1199 44.3735 53.0270 82.2255 87.9362 105.2818 115.1230 129.5265 140.7107 172.1150 201.0742 214.3578 226.1587 233.6623 239.3422 252.7026 267.4191 280.9114 292.3983 320.1848 347.6388 370.2733 387.8954 402.5809 410.8786 429.9715 440.6658 457.5257 465.5168 507.1449 526.5666 534.0749 581.1248 595.3235 607.7804 615.6539 619.7135 634.3961 635.2725 666.5443 671.8589 691.4491 697.7967 704.7076 739.5448 783.2980 790.0561 793.4536 852.1885 853.4767 868.7987 883.0171 919.0848 926.2715 935.2752 954.9464 968.5249 969.6811 983.6234 986.9717 990.1930 990.9222 991.4381 996.4090 1004.3164 1016.7163 1021.0466 1031.5816 1039.7820 1081.8244 1090.6877 1097.6253 1117.8623 1132.8252 1173.5730 1192.1935 1224.7078 1236.3363 1289.5726 1294.2452 1307.2514 1317.3074 1346.4924 1351.3466 1365.7112 1386.6975 1402.3287 1404.3413 1440.8653 1451.4865 1455.7761 1459.5978 1463.7797 1489.2515 1536.0908 1561.5441 1588.5557 1612.9059 1614.6606 1616.9944 3010.6783 3127.2845 3130.1728 3135.7822 3138.4866 3148.0942 3160.9372 3162.9922 3168.2079 3173.5951 3174.2824 3176.6826 3180.5780 13.9886 11.6801 18.0247 3.7817 6.4427 4.5245 6.5718 7.0052 7.0437 9.4696 5.7728 5.5636 7.3849 3.0582 3.8493 4.0218 2.5602 2.8565 3.5749 7.1174 11.5493 7.5969 5.5763 10.3410 7.4177 9.6038 8.5940 2.9306 7.1311 6.2478 11.2427 8.8530 4.5293 13.7673 6.5311 6.7436 5.5445 4.7317 13.4545 6.6726 11.2900 7.7856 7.5503 6.9899 4.6393 10.3661 1.6806 2.0639 2.8350 1.9539 11.2777 7.4549 1.2839 1.7491 8.5119 1.5371 1.7895 1.4426 1.4547 6.3294 1.1825 1.7233 1.4727 5.8056 4.9497 6.0773 1.3919 5.7151 1.3417 7.8634 3.5325 8.7476 3.3850 1.7036 2.5337 2.3863 2.1559 1.8119 1.0576 1.1343 2.2694 1.8142 1.2354 2.9452 2.0698 3.0491 1.9568 1.4041 5.0409 7.2294 6.5896 4.1112 2.5118 3.6700 1.0521 1.3691 2.1708 2.5751 8.3675 4.8246 6.2193 6.0804 6.7504 6.0247 1.0292 1.0849 1.1065 1.0883 1.1021 1.0936 1.0948 1.0934 1.0919 1.0985 1.0920 1.0936 1.0901 0.0003 0.0006 0.0021 0.0025 0.0067 0.0052 0.0109 0.0279 0.0321 0.0618 0.0451 0.0550 0.0861 0.0534 0.0917 0.1089 0.0772 0.0919 0.1207 0.2678 0.4866 0.3532 0.2809 0.6246 0.5282 0.7758 0.7619 0.2798 0.7093 0.6805 1.2863 1.0919 0.5783 2.0862 1.0670 1.1333 1.1032 0.9880 2.9283 1.4901 2.5546 1.8461 1.7953 1.8297 1.2338 2.9200 0.4821 0.6039 0.9135 0.7063 4.1475 2.7652 0.5493 0.7507 3.7854 0.7061 0.8906 0.7292 0.7497 3.4007 0.6535 0.9547 0.8395 3.3320 2.8594 3.5159 0.8061 3.3431 0.7973 4.7892 2.1698 5.4846 2.1562 1.1747 1.7759 1.6939 1.5873 1.3700 0.8582 0.9499 2.0055 1.6338 1.2105 2.9067 2.0840 3.1174 2.0903 1.5107 5.5395 8.1906 7.6350 4.7771 3.0724 4.5556 1.3137 1.7185 2.7404 3.3650 11.6327 6.9314 9.2469 9.3196 10.3691 9.2812 5.4963 6.2515 6.3879 6.3048 6.3958 6.3858 6.4451 6.4448 6.4572 6.5188 6.4829 6.5021 6.4971 0.0590 0.0565 0.0783 0.0473 0.5864 1.0480 1.7307 2.1572 1.0015 0.4725 0.3453 0.3364 0.0534 2.3951 0.2507 1.0664 1.0279 0.3406 0.6846 1.0361 2.2365 0.2923 0.4403 0.6462 1.1776 10.2419 9.1048 0.0217 0.4803 1.4931 0.2460 0.1743 1.3258 0.8576 4.4829 3.5567 4.1080 10.3948 25.9223 3.7675 29.2981 17.5715 0.7826 3.1083 3.7308 33.4945 57.1590 11.5419 1.8076 63.2516 65.3200 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