Gaussian 09 GINC-KIMIK2065 CBGUSER 000253400 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 307.2552031999998 0 1 AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12461.inp" -scrdir="/scratch/" chk=000253400.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253400 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 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 17 3 4 6 5 10 8 11 7 13 9 14 8 15 26 12 16 17 18 12 27 28 19 29 21 30 20 31 22 32 23 24 33 20 34 35 22 36 37 25 38 25 39 40 1.3323 1.4001 1.444 1.4744 1.4323 1.4808 1.387 1.457 1.4216 1.4402 1.4194 1.4141 1.4128 1.4383 1.0902 1.4538 1.4137 1.4058 1.4061 1.348 1.0901 1.0898 1.3678 1.0907 1.3886 1.0881 1.3667 1.0888 1.3858 1.0892 1.3982 1.3967 1.0913 1.4305 1.0889 1.0886 1.4053 1.0889 1.088 1.3968 1.0893 1.4001 1.0891 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 8 4 4 7 6 6 12 3 3 17 4 4 12 9 9 11 5 5 19 6 6 21 7 7 20 9 9 22 1 1 10 10 10 24 13 13 20 15 15 19 14 14 22 16 16 21 17 17 25 18 18 25 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 4 6 6 5 10 10 8 11 11 7 13 13 9 14 14 8 15 15 7 26 26 12 16 16 17 18 18 12 27 27 11 28 28 19 29 29 21 30 30 20 31 31 22 32 32 10 23 23 24 33 33 20 34 34 19 35 35 22 36 36 21 37 37 25 38 38 25 39 39 24 40 40 117.549 125.422 117.0168 121.2997 123.026 115.6374 121.1661 120.2284 118.5383 119.5805 122.6388 117.7799 119.4643 123.511 116.9947 118.9867 119.8918 121.0988 120.9371 120.1491 118.9006 120.3319 120.7177 118.8766 121.5073 121.0082 117.4395 121.2014 117.277 121.4943 120.5068 117.7473 121.7141 121.1624 118.8736 119.9626 121.6989 120.5364 117.7456 120.5077 118.2809 121.2113 120.5482 119.2962 120.1532 118.9772 118.133 122.8896 120.6108 119.1791 120.2099 120.6012 120.9291 118.4693 120.0067 121.3176 118.6748 120.4529 119.9283 119.6183 119.2736 120.6998 120.019 118.2431 120.9085 120.8485 120.4823 119.7152 119.8024 120.3309 119.7093 119.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 11 11 2 2 8 8 3 3 13 13 3 3 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 12 12 3 3 18 18 3 3 17 17 4 4 27 27 5 5 29 29 6 6 30 30 7 7 31 31 9 9 32 32 1 1 10 10 10 10 33 33 13 13 34 34 14 14 36 36 17 17 38 38 18 18 39 39 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 5 10 5 10 8 11 8 11 9 14 9 14 7 13 7 13 17 18 17 18 7 26 7 26 12 27 12 27 8 15 8 15 19 29 19 29 12 16 12 16 21 30 21 30 4 26 4 26 20 31 20 31 11 28 11 28 22 32 22 32 1 23 1 23 24 33 24 33 9 28 9 28 20 34 20 34 22 36 22 36 19 35 19 35 21 37 21 37 25 38 25 38 25 39 25 39 15 35 15 35 16 37 16 37 24 40 24 40 23 40 23 40 6.126 -171.5679 -175.1916 7.1145 -7.7641 169.2106 173.4412 -9.5842 -165.688 16.3679 13.0007 -164.9434 -0.3912 179.9342 177.4643 -2.2103 74.5347 -107.9693 -103.2797 74.2164 3.5388 -177.8016 -173.4857 5.1739 0.4478 -177.6778 177.5011 -0.6245 -4.0138 177.7001 175.6765 -2.6096 -178.1794 2.2417 2.1404 -177.4384 -7.5968 175.5613 170.4795 -6.3624 -176.5561 5.0709 5.4527 -172.9203 2.4359 -176.2402 -179.2994 2.0245 1.3797 -178.7468 -176.8695 3.004 -1.8701 -179.8568 175.0294 -2.9573 2.9993 -177.5662 -173.8879 5.5467 -1.6194 178.2517 -179.2013 0.6698 -178.3122 1.8764 -0.7175 179.4711 5.5067 -176.5879 -176.4471 1.4582 -0.3834 179.8473 179.1909 -0.5784 -1.0992 179.1556 177.3174 -2.4278 0.4324 -179.9182 -179.4374 0.212 1.5573 -179.4433 -177.8724 1.127 179.6363 -0.3303 -0.2359 179.7975 0.3534 -179.7542 -179.8371 0.0552 -0.9395 179.4019 178.8354 -0.8232 -2.5214 178.4724 177.2246 -1.7817 -0.1615 179.9501 179.8051 -0.0833 0.1021 179.9902 -179.7902 0.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 84825 LenC2= 14476 LenP2D= 46710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.91D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.01018 0.01334 0.01360 0.01628 0.01647 0.01687 0.01732 0.01757 0.01797 0.01849 0.01900 0.01918 0.01943 0.01965 0.01991 0.01998 0.02023 0.02044 0.02054 0.02078 0.02081 0.02094 0.02097 0.02104 0.02124 0.02137 0.02159 0.02174 0.02190 0.02265 0.02302 0.02318 0.02469 0.02564 0.02957 0.03257 0.13416 0.14119 0.14802 0.15428 0.15817 0.15902 0.15954 0.15996 0.15998 0.15999 0.16006 0.16012 0.16024 0.16073 0.16299 0.17913 0.18674 0.20990 0.21510 0.21973 0.22079 0.22217 0.22548 0.22696 0.23002 0.23152 0.24038 0.24356 0.24599 0.24756 0.25356 0.25739 0.28413 0.32231 0.33444 0.34489 0.34691 0.34791 0.34797 0.34816 0.34856 0.34908 0.34915 0.34925 0.34933 0.34940 0.34965 0.34978 0.35045 0.35185 0.35524 0.36681 0.38077 0.38239 0.38437 0.38695 0.38999 0.39899 0.40124 0.41204 0.41666 0.42594 0.42818 0.43908 0.44010 0.44660 0.45350 0.46353 0.46565 0.46913 0.48022 0.48645 0.49021 0.49583 0.50417 0.53743 0.64750 RFO step: Lambda=-4.87801574D-09. 1 2 0.00109052 0.00000051 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66636 2.70256 2.76882 2.81053 2.72803 2.84120 2.65915 2.73886 2.74352 2.72354 2.73578 2.70280 2.67147 2.71727 2.07351 2.73623 2.69641 2.66852 2.68466 2.59401 2.07158 2.07140 2.63403 2.06630 2.65450 2.05429 2.62981 2.07211 2.64608 2.07250 2.65498 2.66899 2.06934 2.70988 2.07039 2.07002 2.68064 2.07027 2.06981 2.67072 2.06737 2.67417 2.06896 2.06920 2.04572 2.19467 2.04279 2.11520 2.15550 2.01027 2.11275 2.10791 2.06231 2.09563 2.13740 2.05010 2.08068 2.17319 2.02882 2.06584 2.09402 2.12302 2.12867 2.07362 2.08083 2.10668 2.10510 2.07088 2.14274 2.10816 2.03007 2.11789 2.05565 2.10955 2.10451 2.06603 2.11221 2.11782 2.08496 2.08041 2.13494 2.09878 2.04938 2.10838 2.06887 2.10593 2.11791 2.06562 2.09954 2.06581 2.05534 2.16196 2.12019 2.06375 2.09921 2.10742 2.09073 2.08503 2.08843 2.10399 2.09075 2.10619 2.08142 2.09556 2.07194 2.10693 2.10416 2.06583 2.08808 2.12927 2.09642 2.09044 2.09633 2.09167 2.08897 2.10254 -0.06566 3.00092 3.07922 -0.13738 0.07035 -3.04883 -3.07425 0.08977 3.02393 -0.15268 -0.11438 2.99220 0.01440 -3.13923 -3.05809 0.07146 1.84685 -1.36892 -1.36564 1.70178 -0.02238 3.13104 3.09736 -0.03241 -0.00588 3.12080 -3.12568 0.00100 0.03534 -3.13246 -3.09480 0.02058 3.13407 -0.00682 -0.01927 3.12303 0.05948 -3.11740 -3.04994 0.05635 3.13103 -0.02525 -0.04463 3.08227 -0.03121 3.09851 3.13706 -0.01641 -0.00821 3.13672 3.10629 -0.03197 0.02730 3.13751 -3.07968 0.03053 -0.02753 3.13039 3.07948 -0.04578 -0.06196 3.09401 -3.13246 0.02350 -3.09425 0.05680 -0.02224 3.12881 -0.05483 3.11898 3.10213 -0.00724 0.00531 -3.13531 -3.13699 0.00558 0.00283 3.13870 -3.12447 0.01140 -0.00630 3.14039 3.13188 -0.00460 -0.01617 -3.13884 3.10878 -0.01389 -3.13802 0.00389 -0.01072 3.13119 0.00897 -3.13555 3.14092 -0.00360 0.00792 -3.13874 -3.13465 0.00188 0.02869 -3.13179 -3.10713 0.01557 -0.00408 -3.14103 3.13719 0.00024 0.00479 -3.14148 -3.13386 0.00305 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00002 0.00012 -0.00012 0.00004 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00026 0.00053 0.00034 0.00061 -0.00034 -0.00039 -0.00041 -0.00046 0.00044 0.00070 0.00052 0.00078 0.00002 0.00011 -0.00024 -0.00015 -0.00140 -0.00147 -0.00114 -0.00122 0.00013 0.00006 0.00019 0.00012 0.00007 0.00013 0.00002 0.00008 -0.00023 -0.00008 -0.00031 -0.00016 0.00004 0.00008 0.00013 0.00017 -0.00021 0.00000 -0.00045 -0.00023 -0.00010 -0.00004 0.00015 0.00020 0.00015 0.00022 0.00000 0.00007 0.00007 0.00003 0.00023 0.00019 -0.00019 -0.00001 -0.00040 -0.00022 0.00013 -0.00001 0.00034 0.00021 -0.00006 -0.00004 0.00001 0.00003 0.00005 0.00010 -0.00002 0.00002 0.00026 0.00008 0.00020 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00009 0.00006 0.00006 -0.00003 0.00020 0.00011 -0.00008 0.00000 -0.00009 -0.00002 0.00007 0.00001 0.00003 -0.00003 -0.00008 -0.00004 -0.00008 -0.00005 -0.00014 -0.00006 -0.00013 -0.00004 0.00014 0.00001 0.00006 -0.00007 -0.00013 0.00000 -0.00008 0.00006 2.66633 2.70257 2.76886 2.81058 2.72805 2.84121 2.65915 2.73886 2.74350 2.72357 2.73579 2.70284 2.67145 2.71728 2.07350 2.73622 2.69641 2.66850 2.68464 2.59399 2.07158 2.07140 2.63403 2.06630 2.65450 2.05429 2.62980 2.07211 2.64606 2.07249 2.65498 2.66899 2.06933 2.70988 2.07039 2.07002 2.68063 2.07027 2.06981 2.67075 2.06737 2.67418 2.06897 2.06920 2.04567 2.19473 2.04278 2.11522 2.15562 2.01014 2.11279 2.10794 2.06224 2.09565 2.13738 2.05010 2.08069 2.17322 2.02879 2.06583 2.09402 2.12303 2.12868 2.07364 2.08081 2.10671 2.10511 2.07085 2.14270 2.10819 2.03007 2.11790 2.05563 2.10956 2.10451 2.06602 2.11222 2.11782 2.08495 2.08041 2.13495 2.09882 2.04932 2.10838 2.06887 2.10593 2.11792 2.06562 2.09953 2.06582 2.05534 2.16193 2.12022 2.06374 2.09919 2.10742 2.09074 2.08503 2.08843 2.10399 2.09076 2.10620 2.08143 2.09555 2.07194 2.10693 2.10416 2.06586 2.08808 2.12925 2.09640 2.09045 2.09633 2.09165 2.08900 2.10252 -0.06540 3.00145 3.07956 -0.13677 0.07001 -3.04922 -3.07465 0.08931 3.02437 -0.15198 -0.11385 2.99298 0.01442 -3.13912 -3.05832 0.07132 1.84546 -1.37039 -1.36677 1.70056 -0.02225 3.13110 3.09755 -0.03229 -0.00580 3.12094 -3.12566 0.00108 0.03512 -3.13254 -3.09511 0.02042 3.13411 -0.00673 -0.01913 3.12321 0.05927 -3.11740 -3.05039 0.05612 3.13094 -0.02529 -0.04448 3.08248 -0.03106 3.09874 3.13706 -0.01634 -0.00814 3.13675 3.10652 -0.03178 0.02710 3.13749 -3.08009 0.03030 -0.02740 3.13039 3.07982 -0.04558 -0.06202 3.09396 -3.13245 0.02353 -3.09419 0.05689 -0.02225 3.12883 -0.05457 3.11906 3.10233 -0.00723 0.00529 -3.13532 -3.13705 0.00553 0.00287 3.13873 -3.12448 0.01137 -0.00626 3.14041 3.13197 -0.00455 -0.01611 -3.13886 3.10898 -0.01378 -3.13810 0.00388 -0.01081 3.13117 0.00905 -3.13554 3.14095 -0.00363 0.00784 -3.13879 -3.13473 0.00183 0.02855 -3.13185 -3.10726 0.01553 -0.00394 -3.14103 3.13726 0.00017 0.00466 -3.14148 -3.13394 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005073 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815291e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 17 3 4 6 5 10 8 11 7 13 9 14 8 15 26 12 16 17 18 12 27 28 19 29 21 30 20 31 22 32 23 24 33 20 34 35 22 36 37 25 38 25 39 40 1.411 1.4301 1.4652 1.4873 1.4436 1.5035 1.4072 1.4493 1.4518 1.4412 1.4477 1.4303 1.4137 1.4379 1.0973 1.448 1.4269 1.4121 1.4207 1.3727 1.0962 1.0961 1.3939 1.0934 1.4047 1.0871 1.3916 1.0965 1.4002 1.0967 1.405 1.4124 1.095 1.434 1.0956 1.0954 1.4185 1.0955 1.0953 1.4133 1.094 1.4151 1.0948 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 8 4 4 7 6 6 12 3 3 17 4 4 12 9 9 11 5 5 19 6 6 21 7 7 20 9 9 22 1 1 10 10 10 24 13 13 20 15 15 19 14 14 22 16 16 21 17 17 25 18 18 25 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 4 6 6 5 10 10 8 11 11 7 13 13 9 14 14 8 15 15 7 26 26 12 16 16 17 18 18 12 27 27 11 28 28 19 29 29 21 30 30 20 31 31 22 32 32 10 23 23 24 33 33 20 34 34 19 35 35 22 36 36 21 37 37 25 38 38 25 39 39 24 40 40 117.2111 125.7454 117.0433 121.192 123.5012 115.1798 121.0519 120.7746 118.1615 120.0706 122.4638 117.4622 119.2143 124.5145 116.243 118.3638 119.9785 121.6401 121.964 118.8099 119.2227 120.7041 120.6131 118.6527 122.77 120.7885 116.3145 121.3463 117.78 120.8681 120.5797 118.3747 121.0207 121.3419 119.4591 119.1989 122.323 120.2514 117.4206 120.8013 118.5375 120.6609 121.3475 118.3513 120.2946 118.362 117.7621 123.871 121.4777 118.244 120.2761 120.7463 119.7901 119.4636 119.6583 120.5497 119.7914 120.676 119.2566 120.0666 118.7132 120.7184 120.5593 118.3633 119.6384 121.9984 120.1159 119.7731 120.1108 119.8438 119.6892 120.4664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 11 11 2 2 8 8 3 3 13 13 3 3 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 12 12 3 3 18 18 3 3 17 17 4 4 27 27 5 5 29 29 6 6 30 30 7 7 31 31 9 9 32 32 1 1 10 10 10 10 33 33 13 13 34 34 14 14 36 36 17 17 38 38 18 18 39 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 5 10 5 10 8 11 8 11 9 14 9 14 7 13 7 13 17 18 17 18 7 26 7 26 12 27 12 27 8 15 8 15 19 29 19 29 12 16 12 16 21 30 21 30 4 26 4 26 20 31 20 31 11 28 11 28 22 32 22 32 1 23 1 23 24 33 24 33 9 28 9 28 20 34 20 34 22 36 22 36 19 35 19 35 21 37 21 37 25 38 25 38 25 39 25 39 15 35 15 35 16 37 16 37 24 40 24 40 23 40 23 -3.7622 171.9402 176.4264 -7.8712 4.0306 -174.6848 -176.1413 5.1434 173.2585 -8.7477 -6.5532 171.4406 0.8251 -179.8648 -175.2155 4.0946 105.8168 -78.4334 -78.2452 97.5046 -1.2823 179.3953 177.4658 -1.8567 -0.3368 178.8089 -179.0885 0.0572 2.025 -179.4769 -177.319 1.1791 179.5689 -0.3905 -1.1039 178.9366 3.4082 -178.6141 -174.7489 3.2288 179.395 -1.4465 -2.5571 176.6013 -1.788 177.5317 179.7401 -0.9401 -0.4705 179.7206 177.9771 -1.8318 1.5639 179.7659 -176.4528 1.7492 -1.5774 179.3583 176.4412 -2.6231 -3.55 177.2735 -179.4769 1.3465 -177.2874 3.2543 -1.274 179.2678 -3.1416 178.7044 177.7389 -0.415 0.3041 -179.64 -179.7363 0.3195 0.1622 179.8345 -179.0188 0.6534 -0.3612 179.9314 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.2552031999998 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0.94896 0.76270 0.09494 0.20299 0.24751 1.17434 0.81394 0.75084 0.56344 0.92414 0.92652 0.78247 0.11279 0.17625 0.24270 1.17440 0.81374 0.77864 0.30162 0.84953 0.90297 0.78031 0.15035 -0.04322 0.05145 1.17436 0.81393 0.75198 0.53319 0.77671 0.92629 0.92409 0.23358 0.03462 0.19366 1.17437 0.81407 0.75327 0.53318 0.94628 0.92144 0.75749 0.08798 0.04029 0.24967 1.17437 0.81409 0.75345 0.53063 0.94902 0.91839 0.75708 0.13646 -0.02662 0.24190 1.17437 0.81406 0.75266 0.52689 0.92693 0.91732 0.78262 0.00764 0.15631 0.22564 1.17437 0.81409 0.75356 0.53578 0.94242 0.90860 0.77475 0.13999 0.00396 0.20693 1.17431 0.81408 0.74871 0.55460 0.79653 0.90871 0.94165 0.24897 0.08685 0.13054 1.17436 0.81413 0.75178 0.52319 0.77911 0.92386 0.92636 0.22667 0.03433 0.09551 1.17439 0.81412 0.75543 0.52325 0.76768 0.94540 0.90588 0.22508 0.13176 -0.04375 0.51905 0.22934 0.51954 0.23430 0.51890 0.24080 0.51716 0.22124 0.51896 0.21110 0.51994 0.23185 0.51981 0.23678 0.51642 0.21081 0.51933 0.24894 0.51947 0.24739 0.51953 0.24746 0.51988 0.24749 0.51224 0.23291 0.51824 0.24724 0.51774 0.24836 -0.1891 0.9248 1.0912 1.4428 -128.0586 -119.0835 -148.1601 1.0431 -2.7140 4.1936 3.7088 12.6839 -16.3927 1.0431 -2.7140 4.1936 -6.5594 9.2374 -1.8194 -0.9468 -22.4685 -5.3807 -3.6012 19.1932 -11.5783 5.4872 -4914.4348 -3503.1517 -590.2282 -0.5540 30.6025 27.9973 -18.6046 76.6204 -39.1195 -1508.3852 -1132.7775 -747.8769 24.2076 -10.4435 -12.8795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2552031999998 AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787570 0.000000 2.897317 1.430135 0.000000 4.866335 1.465197 2.471527 0.000000 3.367118 2.503557 1.443610 2.849813 0.000000 4.271309 1.487267 2.596606 2.518000 3.903792 0.000000 4.530351 2.911981 2.508400 2.466737 1.451808 4.394146 0.000000 5.143126 2.500777 2.847095 1.407161 2.460956 3.823032 1.413682 0.000000 5.613717 2.531725 3.877335 2.864101 5.029969 1.447712 5.194629 4.269885 0.000000 2.424447 2.584460 1.503500 3.884539 2.488256 3.133737 3.838914 4.342878 4.564264 0.000000 6.063469 2.533870 3.808676 1.449343 4.297157 2.886373 3.767793 2.450668 2.450134 5.105815 0.000000 6.379812 2.914409 4.337579 2.460648 5.169997 2.516566 4.923362 3.717099 1.447950 5.371073 1.372691 0.000000 3.431481 3.834037 2.528785 4.289700 1.441237 5.123677 2.472810 3.759556 6.358367 2.862032 5.735485 6.594205 0.000000 3.969844 2.582284 3.138261 3.862374 4.572889 1.430259 5.387048 5.066371 2.443904 2.980100 4.307870 3.784949 5.535972 0.000000 5.442950 4.349726 3.820650 3.785733 2.502316 5.831425 1.437919 2.489740 6.591881 4.987834 4.938649 6.194640 2.835260 6.801609 0.000000 6.469170 3.845984 5.086381 4.289898 6.343127 2.497145 6.604681 5.694569 1.426879 5.500345 3.732281 2.472627 7.609875 2.808190 8.010689 0.000000 1.410976 3.598677 2.559875 4.887609 3.284924 3.977267 4.660969 5.284629 5.415069 1.412121 6.101062 6.318848 3.290210 3.494046 5.669444 6.213860 0.000000 3.698812 3.383606 2.542728 4.647551 3.421422 3.681671 4.704941 5.162577 4.993233 1.420662 5.740746 5.873573 3.631258 3.370845 5.797290 5.771108 2.406450 0.000000 4.551613 4.975307 3.801447 5.124052 2.471814 6.358035 2.837554 4.250561 7.499427 4.255129 6.523932 7.547388 1.393868 6.881194 2.442945 8.813020 4.589620 4.941161 0.000000 5.457070 5.192838 4.320053 4.926979 2.876645 6.666192 2.460404 3.757289 7.607747 5.158389 6.192932 7.381432 2.458248 7.439128 1.391633 8.997633 5.647522 5.900933 1.434007 0.000000 5.103795 3.868458 4.539773 4.995112 5.974784 2.483407 6.740048 6.295091 2.824233 4.278930 5.128989 4.269703 6.927262 1.404701 8.165740 2.425173 4.638654 4.451036 8.280542 8.839002 0.000000 6.275345 4.379549 5.367738 5.182077 6.752596 2.893184 7.278327 6.573679 2.464849 5.401835 4.910378 3.768025 7.867347 2.453286 8.713495 1.400247 5.911880 5.560006 9.167737 9.553261 1.418533 0.000000 2.410710 4.870074 3.867669 6.220896 4.556763 5.029708 5.977938 6.651336 6.440683 2.485842 7.388418 7.484637 4.300333 4.235814 6.907325 7.043436 1.404954 2.827080 5.506093 6.718782 5.115218 6.498170 0.000000 4.195840 4.704757 3.846934 6.028187 4.650950 4.788989 6.009495 6.551168 6.080535 2.471542 7.087526 7.104683 4.562324 4.123104 7.012039 6.645626 2.784952 1.412369 5.801136 6.933249 4.934036 6.168550 2.447532 0.000000 3.699112 5.318845 4.366771 6.702154 5.117995 5.368096 6.554072 7.193882 6.727372 2.864272 7.815233 7.826613 4.848110 4.504496 7.501505 7.232991 2.420294 2.450098 6.053949 7.299660 5.245241 6.610420 1.413283 1.415111 0.000000 6.153733 3.486942 3.944039 2.161526 3.458064 4.678461 2.171873 1.097252 4.863631 5.438767 2.639233 4.010033 4.640226 6.000435 2.716841 6.253029 6.368083 6.219757 4.890764 4.102035 7.152213 7.273957 7.740308 7.616120 8.286457 0.000000 6.918777 3.508665 4.655996 2.187085 4.883158 3.982121 4.050768 2.638317 3.452782 6.038527 1.096233 2.151769 6.285205 5.402824 4.982255 4.621322 7.035495 6.680028 6.884150 6.329181 6.195600 5.881648 8.357909 8.055863 8.806158 2.350692 0.000000 7.419520 4.010124 5.432690 3.461772 6.235671 3.494897 5.890181 4.602778 2.192401 6.442563 2.153287 1.096138 7.666163 4.634394 7.091150 2.668826 7.376754 6.884404 8.579252 8.332480 4.865452 4.066595 8.511530 8.080568 8.822646 4.704114 2.500031 0.000000 3.052873 4.190219 2.766698 4.944872 2.196098 5.274193 3.468869 4.648974 6.623742 2.484515 6.380875 7.075021 1.093440 5.403444 3.928470 7.757179 2.650004 3.116919 2.150706 3.443905 6.739192 7.821547 3.410901 3.778403 3.907113 5.604093 7.049699 8.166286 0.000000 3.157104 2.835270 2.863180 4.266105 4.256956 2.189520 5.307182 5.274195 3.443342 2.250609 4.996046 4.689202 4.982324 1.087083 6.653204 3.893998 2.515899 2.712622 6.362327 7.098813 2.135739 3.418422 3.153036 3.300387 3.490691 6.297303 6.076661 5.612991 4.675396 0.000000 6.388191 4.975135 4.691037 4.118077 3.486149 6.415982 2.185507 2.714227 6.981909 5.964064 5.026392 6.365869 3.931693 7.513797 1.096514 8.407077 6.681843 6.762097 3.445414 2.166868 8.833293 9.243046 7.954548 8.022241 8.555102 2.478998 4.828172 7.148538 5.024941 7.481091 0.000000 7.495889 4.704406 6.024333 4.885999 7.203075 3.478162 7.305285 6.254342 2.173712 6.544151 4.029175 2.660060 8.523772 3.904640 8.668718 1.096717 7.289730 6.794793 9.671954 9.743698 3.426745 2.170900 8.139354 7.689197 8.316435 6.656924 4.729070 2.385008 8.741443 4.990446 8.953778 0.000000 4.582778 3.311486 2.728860 4.385656 3.529709 3.644791 4.595473 4.907931 4.774732 2.165595 5.369621 5.516136 3.923406 3.619855 5.690844 5.592427 3.399007 1.095048 5.136337 5.921532 4.652773 5.552248 3.922120 2.180233 3.443956 5.890910 6.252718 6.477280 3.639136 3.263265 6.569579 6.532560 0.000000 5.017542 5.948681 4.685139 6.194547 3.461859 7.276489 3.933131 5.346075 8.479635 4.875998 7.605270 8.598967 2.158851 7.669484 3.429746 9.757068 5.019431 5.446544 1.095602 2.191410 9.050549 10.022584 5.712027 6.090182 6.214439 5.968855 7.978979 9.642064 2.471625 7.044850 4.345592 10.650922 5.724652 0.000000 6.407975 6.264502 5.415396 5.905143 3.971926 7.743243 3.457362 4.650826 8.644940 6.219689 7.100644 8.339848 3.443411 8.532802 2.164769 10.045977 6.647324 6.922280 2.194811 1.095407 9.932207 10.633377 7.657252 7.898431 8.234410 4.812520 7.124669 9.251914 4.336846 8.185351 2.507590 10.762511 6.928288 2.517150 0.000000 5.290217 4.743305 5.191860 5.971390 6.623703 3.464251 7.531070 7.217851 3.919483 4.639368 6.199129 5.364401 7.418060 2.162774 8.932072 3.421211 4.756076 4.700136 8.798744 9.489143 1.095542 2.183950 4.935802 4.870473 4.984048 8.123260 7.272741 5.942051 7.080237 2.440778 9.668116 4.338729 5.051480 9.478334 10.580847 0.000000 7.193217 5.474748 6.443438 6.245768 7.838624 3.988428 8.372284 7.644140 3.459413 6.390065 5.873084 4.645425 8.928839 3.446042 9.806867 2.174220 6.820735 6.463527 10.242142 10.646801 2.189022 1.095295 7.275979 6.931128 7.321518 8.310494 6.790377 4.753003 8.838757 4.316812 10.324257 2.513019 6.461857 11.079795 11.727759 2.524336 0.000000 2.620171 5.701561 4.725474 7.018905 5.319927 5.824806 6.703316 7.412432 7.206141 3.460873 8.177156 8.264373 4.961769 4.965542 7.553295 7.746131 2.165858 3.920570 6.051559 7.284274 5.729899 7.125297 1.094006 3.452523 2.198364 8.482547 9.135369 9.276902 4.064801 3.891487 8.595165 8.835575 5.015529 6.150304 8.164840 5.432446 7.839431 0.000000 5.290676 5.472273 4.716335 6.738598 5.484125 5.472918 6.777105 7.277783 6.647888 3.457213 7.714748 7.668870 5.378351 4.809549 7.745962 7.111983 3.879767 2.174670 6.539626 7.653092 5.451879 6.597667 3.440666 1.094849 2.180768 8.306803 8.666074 8.588139 4.618511 4.115982 8.730654 8.105749 2.508128 6.777443 8.582816 5.333065 7.273999 4.364225 0.000000 4.581864 6.393656 5.461685 7.787951 6.179541 6.355652 7.621792 8.286494 7.674883 3.959237 8.876014 8.829346 5.806290 5.381736 8.522481 8.065260 3.415505 3.444735 6.935727 8.237088 5.943992 7.317197 2.174690 2.184675 1.094972 9.378108 9.878236 9.799771 4.805755 4.384295 9.588075 9.139180 4.352670 6.976041 9.127573 5.514122 7.922911 2.535434 2.519558 0.000000 0.2970015 0.2224685 0.1401674 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 84825 LenC2= 14413 LenP2D= 46306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1021.76926067939 -1021.87796917756 -0.108708498161 -1022.00467842119 -0.126709243633 -1021.48377228350 0.520906137690 -1022.00873825960 -0.524965976106 -1022.06941630732 -0.060678047717 -1022.06981530135 -0.000398994027 -1022.06989737256 -0.000082071211 -1022.06990225031 -0.000004877754 -1022.06999471225 -0.000092461941 -1022.07001083200 -0.000016119748 -1022.07000879982 0.000002032180 -1022.07001118888 -0.000002389059 -1022.07001121646 -0.000000027579 -1022.07001121804 -0.000000001583 -1022.07001121819 -0.000000000145 -1022.07001121823 -0.000000000040 -1022.07001121822 0.000000000011 -1022.07001122 18 1.017962978140e+03 -6.403167651769e+03 2.351216687061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. -7.43858332e-02 3.63827091e-01 4.29320278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008276883 -0.031806381 -0.048197197 0.010322222 -0.006434264 -0.000355572 -0.008426560 0.007588013 0.000658552 0.014152148 -0.011668651 -0.003196126 -0.000616883 0.012200954 0.000614982 -0.010413773 0.004508660 0.000930230 -0.007353489 -0.018342058 0.001135202 -0.012207744 -0.000214545 0.000685182 0.002601377 -0.016771001 -0.004898381 0.001345258 0.000529334 0.001737897 -0.023218020 -0.002526033 0.004100923 0.020685912 0.009684028 -0.002465542 0.018339002 0.009030307 -0.001733572 -0.007338359 0.009085352 0.003691486 0.015132683 -0.010229042 -0.001119624 0.002048847 -0.005376865 -0.001993518 -0.006754544 0.024373216 0.035911462 -0.003061992 -0.001202516 0.003813139 -0.017521349 -0.005389655 0.000483319 -0.015428072 0.010393457 0.001450522 0.005943271 0.007056169 0.003024834 0.010203122 0.004906631 -0.000904434 0.001319534 0.002234106 -0.003755406 -0.002029253 0.006854583 0.010892789 0.001647255 0.011441404 0.000290814 0.000026779 -0.004395722 -0.001036666 -0.000954120 -0.003998029 -0.000707131 0.002801294 -0.003316536 -0.000679500 -0.000092651 0.001737961 0.000394742 -0.000076002 -0.000124964 -0.000973892 -0.001225560 -0.004996134 -0.000359932 0.002449311 -0.004272065 -0.000803101 -0.000382654 -0.001864792 0.001857976 -0.002543123 0.004027172 0.000046622 -0.004228389 -0.002618807 0.000140331 0.000739560 0.004008135 0.002035841 0.005146601 0.000752643 -0.000059432 0.000806636 -0.000874271 -0.003912690 -0.000606168 0.002308093 0.003488533 0.000491009 0.003702114 -0.000233662 0.048197197 0.009419766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.08190678012 -1022.08194018417 -0.000033404046 -1022.08194002425 0.000000159923 -1022.08194029300 -0.000000268749 -1022.08194031761 -0.000000024615 -1022.08194032635 -0.000000008741 -1022.08194032669 -0.000000000335 -1022.08194032664 0.000000000049 -1022.08194032669 -0.000000000047 -1022.08194033 9 1.016793324168e+03 -6.342482279951e+03 2.321556136267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.273124 -9.992821 -9.933822 -9.928540 -9.927083 -9.925116 -9.924242 -9.922008 -9.921171 -9.920746 -9.919320 -9.918963 -9.917446 -9.916784 -9.907919 -9.907143 -9.906903 -9.906398 -9.906259 -9.906091 -9.905741 -9.904938 -9.904198 -9.904001 -9.900380 -1.101745 -0.811886 -0.794672 -0.785209 -0.755247 -0.736094 -0.715946 -0.694055 -0.689109 -0.682404 -0.675383 -0.655015 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13099 0.86130 1.02665 0.91645 1.38204 1.38459 1.14896 0.49621 0.47474 0.36315 1.17435 0.81369 0.74397 0.54439 0.90573 0.90565 0.77824 -0.09447 -0.11111 0.23025 1.17431 0.81369 0.74267 0.48215 0.91557 0.88504 0.79760 -0.03685 -0.13927 0.23286 1.17433 0.81377 0.75081 0.45463 0.93169 0.90848 0.77005 -0.09220 -0.40447 0.20824 1.17435 0.81370 0.75061 0.48724 0.91446 0.91273 0.77483 -0.07208 -0.17305 0.22471 1.17435 0.81372 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C C C C C C C C H H H H H H H H H H H H H H H -0.185067 0.109310 0.132245 0.484674 0.192496 0.175309 0.460311 -0.810977 0.419632 -0.000335 -0.502523 -0.504622 -0.335657 -0.324868 -0.458583 -0.459476 0.198328 -0.309577 -0.269213 -0.248211 -0.285032 -0.256342 -0.380040 -0.242112 -0.204146 0.246469 0.243330 0.237535 0.247258 0.249480 0.244847 0.239486 0.258141 0.226952 0.229741 0.228870 0.229940 0.257132 0.231793 0.233501 0.00000 8.45175262e-02 3.23068397e-01 7.05904240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2148 0.8212 1.7942 1.9849 -128.0589 -117.0701 -150.2267 1.2286 0.2477 1.6195 3.7264 14.7151 -18.4415 1.2286 0.2477 1.6195 3.5426 9.4011 9.6288 2.8997 -28.4088 -6.4270 3.8572 15.1121 1.5445 -4.2513 -5031.2313 -3608.6692 -567.7501 61.0391 -46.9309 70.5178 -26.0095 -81.1341 25.2034 -1552.7245 -1187.9693 -794.0094 -26.5486 -0.3960 24.5422 0 -1022.0819403 6.573E-9 4.774E-6 2.7704559,10.9403172,-13.7107731,0.9134408,0.1841268,1.2040551 C01 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AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000253400 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H15F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 307.2552031999998 0 1 AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3330.inp" -scrdir="/scratch/" chk=000253400-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 000253400 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 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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| 0.000199 0.000049 0.063289 0.019829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.091332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.0508886857 280 660 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2552031999998 AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787571 0.000000 2.897317 1.430135 0.000000 4.866335 1.465197 2.471526 0.000000 3.367118 2.503556 1.443609 2.849813 0.000000 4.271309 1.487268 2.596606 2.517999 3.903792 0.000000 4.530351 2.911981 2.508399 2.466738 1.451808 4.394146 0.000000 5.143127 2.500777 2.847094 1.407161 2.460956 3.823032 1.413682 0.000000 5.613718 2.531724 3.877334 2.864100 5.029969 1.447712 5.194628 4.269885 0.000000 2.424448 2.584460 1.503501 3.884539 2.488256 3.133738 3.838914 4.342879 4.564264 0.000000 6.063469 2.533870 3.808676 1.449342 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4.788990 6.009495 6.551169 6.080535 2.471541 7.087527 7.104684 4.562324 4.123105 7.012039 6.645627 2.784953 1.412369 5.801136 6.933249 4.934036 6.168551 2.447532 0.000000 3.699111 5.318844 4.366771 6.702154 5.117994 5.368096 6.554071 7.193882 6.727372 2.864271 7.815233 7.826613 4.848109 4.504495 7.501505 7.232990 2.420294 2.450098 6.053949 7.299660 5.245241 6.610419 1.413283 1.415111 0.000000 6.153733 3.486942 3.944038 2.161527 3.458064 4.678461 2.171873 1.097251 4.863631 5.438767 2.639233 4.010033 4.640225 6.000435 2.716841 6.253030 6.368083 6.219757 4.890764 4.102034 7.152212 7.273956 7.740307 7.616120 8.286456 0.000000 6.918777 3.508664 4.655995 2.187085 4.883158 3.982121 4.050768 2.638316 3.452781 6.038527 1.096232 2.151769 6.285204 5.402824 4.982255 4.621323 7.035494 6.680028 6.884150 6.329181 6.195599 5.881648 8.357908 8.055863 8.806158 2.350691 0.000000 7.419520 4.010124 5.432690 3.461772 6.235671 3.494897 5.890181 4.602778 2.192400 6.442562 2.153288 1.096137 7.666163 4.634394 7.091150 2.668826 7.376753 6.884403 8.579252 8.332480 4.865451 4.066595 8.511530 8.080568 8.822646 4.704114 2.500031 0.000000 3.052872 4.190219 2.766698 4.944872 2.196098 5.274193 3.468868 4.648974 6.623741 2.484515 6.380875 7.075021 1.093440 5.403444 3.928470 7.757179 2.650004 3.116919 2.150707 3.443906 6.739191 7.821547 3.410900 3.778403 3.907113 5.604092 7.049699 8.166285 0.000000 3.157104 2.835270 2.863180 4.266105 4.256955 2.189521 5.307181 5.274195 3.443342 2.250609 4.996046 4.689203 4.982324 1.087083 6.653204 3.893999 2.515898 2.712621 6.362327 7.098813 2.135739 3.418423 3.153035 3.300387 3.490690 6.297303 6.076660 5.612991 4.675395 0.000000 6.388192 4.975135 4.691036 4.118077 3.486149 6.415982 2.185507 2.714227 6.981909 5.964064 5.026392 6.365869 3.931693 7.513796 1.096514 8.407077 6.681843 6.762097 3.445414 2.166868 8.833292 9.243046 7.954547 8.022241 8.555102 2.478997 4.828171 7.148538 5.024941 7.481091 0.000000 7.495889 4.704407 6.024333 4.885999 7.203076 3.478162 7.305285 6.254342 2.173713 6.544151 4.029176 2.660061 8.523772 3.904640 8.668719 1.096717 7.289729 6.794793 9.671955 9.743699 3.426745 2.170899 8.139354 7.689197 8.316434 6.656924 4.729071 2.385008 8.741443 4.990446 8.953778 0.000000 4.582778 3.311486 2.728861 4.385656 3.529709 3.644792 4.595473 4.907931 4.774732 2.165595 5.369622 5.516137 3.923406 3.619855 5.690845 5.592428 3.399008 1.095048 5.136337 5.921532 4.652774 5.552248 3.922120 2.180233 3.443955 5.890910 6.252718 6.477281 3.639136 3.263265 6.569580 6.532560 0.000000 5.017542 5.948681 4.685139 6.194548 3.461860 7.276490 3.933131 5.346076 8.479635 4.875999 7.605271 8.598968 2.158851 7.669484 3.429746 9.757069 5.019431 5.446544 1.095602 2.191410 9.050549 10.022585 5.712027 6.090183 6.214439 5.968855 7.978979 9.642065 2.471626 7.044850 4.345593 10.650922 5.724652 0.000000 6.407975 6.264502 5.415395 5.905143 3.971926 7.743243 3.457362 4.650826 8.644939 6.219689 7.100644 8.339849 3.443411 8.532802 2.164768 10.045977 6.647323 6.922280 2.194810 1.095407 9.932206 10.633376 7.657251 7.898431 8.234410 4.812520 7.124669 9.251914 4.336846 8.185350 2.507591 10.762512 6.928288 2.517150 0.000000 5.290217 4.743305 5.191860 5.971390 6.623703 3.464252 7.531070 7.217852 3.919484 4.639368 6.199130 5.364402 7.418059 2.162774 8.932072 3.421211 4.756076 4.700136 8.798745 9.489144 1.095543 2.183951 4.935802 4.870474 4.984048 8.123260 7.272741 5.942051 7.080237 2.440779 9.668116 4.338729 5.051480 9.478335 10.580847 0.000000 7.193216 5.474748 6.443438 6.245767 7.838624 3.988428 8.372283 7.644140 3.459413 6.390064 5.873084 4.645425 8.928839 3.446041 9.806867 2.174220 6.820734 6.463526 10.242143 10.646801 2.189022 1.095295 7.275978 6.931128 7.321517 8.310494 6.790377 4.753002 8.838756 4.316812 10.324256 2.513018 6.461857 11.079795 11.727758 2.524336 0.000000 2.620170 5.701561 4.725474 7.018904 5.319926 5.824806 6.703316 7.412432 7.206141 3.460873 8.177155 8.264373 4.961768 4.965541 7.553295 7.746131 2.165858 3.920570 6.051560 7.284274 5.729898 7.125297 1.094006 3.452523 2.198363 8.482546 9.135368 9.276901 4.064801 3.891486 8.595165 8.835575 5.015529 6.150304 8.164839 5.432446 7.839430 0.000000 5.290675 5.472273 4.716335 6.738598 5.484124 5.472918 6.777105 7.277782 6.647888 3.457213 7.714747 7.668869 5.378351 4.809548 7.745962 7.111982 3.879768 2.174670 6.539627 7.653092 5.451879 6.597667 3.440666 1.094848 2.180768 8.306802 8.666073 8.588138 4.618511 4.115981 8.730654 8.105748 2.508128 6.777444 8.582816 5.333065 7.273998 4.364225 0.000000 4.581864 6.393657 5.461686 7.787951 6.179541 6.355653 7.621792 8.286495 7.674883 3.959237 8.876014 8.829347 5.806290 5.381736 8.522481 8.065261 3.415506 3.444735 6.935728 8.237088 5.943992 7.317197 2.174691 2.184675 1.094973 9.378107 9.878236 9.799771 4.805755 4.384295 9.588075 9.139180 4.352670 6.976042 9.127573 5.514122 7.922910 2.535435 2.519558 0.000000 C24H15F 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 0 307.2552031999998 AuxInfo=1/0/N:22,20,21,19,24,25,16,15,14,13,18,23,12,11,8,9,7,4,6,5,10,17,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s3;s4;s9s11;s5;s6;s7;s9;s1s10;s10;s13;s15s19;s14;s16s21;s17;s18;s23s24;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970015 0.2224685 0.1401674 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= 16290 NPrTT= 84825 LenC2= 14413 LenP2D= 46306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1021.80282509659 -1021.90288543462 -0.100060338031 -1022.01124743475 -0.108362000127 -1022.04343369371 -0.032186258959 -1022.07640374919 -0.032970055478 -1022.08142402009 -0.005020270904 -1022.08170558437 -0.000281564283 -1022.08175028072 -0.000044696346 -1022.08175891167 -0.000008630953 -1022.08189665809 -0.000137746415 -1022.08189691283 -0.000000254745 -1022.08189701856 -0.000000105730 -1022.08189718610 -0.000000167540 -1022.08189721138 -0.000000025281 -1022.08189721312 -0.000000001741 -1022.08189721323 -0.000000000100 -1022.08189721327 -0.000000000045 -1022.08189721326 0.000000000011 -1022.08189721 18 1.016793691900e+03 -6.342483030260e+03 2.321556552461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943300. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.46D+03 2.25D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.86D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.68D+00 1.14D-01. 120 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 7.52D-04 1.54D-03. 96 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.34D-07 3.77D-05. 20 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.22D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 7.61D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.837 -16.190 308.051 2.554 0.619 135.885 863.287 -44.241 658.949 17.505 9.546 265.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5364.100S 2018-02-15T06:59:13.000+01:00 -24.27311 -9.99281 -9.93381 -9.92854 -9.92708 -9.92511 -9.92423 -9.92201 -9.92116 -9.92074 -9.91931 -9.91896 -9.91744 -9.91679 -9.90791 -9.90714 -9.90690 -9.90639 -9.90626 -9.90609 -9.90574 -9.90494 -9.90420 -9.90399 -9.90038 -1.10174 -0.81188 -0.79467 -0.78521 -0.75525 -0.73609 -0.71594 -0.69405 -0.68910 -0.68240 -0.67538 -0.65502 -0.63823 -0.58937 -0.57495 -0.56453 -0.56043 -0.54673 -0.53711 -0.52709 -0.49830 -0.48372 -0.46771 -0.46229 -0.44944 -0.44009 -0.43632 -0.42661 -0.41818 -0.40647 -0.40426 -0.39826 -0.39012 -0.38739 -0.37834 -0.37380 -0.36989 -0.36199 -0.35793 -0.35034 -0.34317 -0.34020 -0.33516 -0.33125 -0.32336 -0.31274 -0.30953 -0.30246 -0.29942 -0.29203 -0.28483 -0.27300 -0.25933 -0.24558 -0.23450 -0.22673 -0.22452 -0.20137 -0.17986 -0.08920 -0.06526 -0.05586 -0.04891 -0.03542 -0.02423 -0.00321 0.01648 0.04440 0.06245 0.08234 0.09997 0.10194 0.10770 0.11239 0.11397 0.11778 0.12587 0.12697 0.12922 0.13218 0.13386 0.13676 0.14043 0.14364 0.15043 0.15914 0.17070 0.18711 0.19233 0.19518 0.20448 0.20854 0.21075 0.21992 0.22401 0.22768 0.23081 0.23480 0.24327 0.24519 0.25178 0.25441 0.25862 0.26947 0.27286 0.27762 0.28066 0.29014 0.29302 0.29750 0.30295 0.30971 0.31414 0.32353 0.33293 0.33587 0.33691 0.34288 0.34340 0.34701 0.35054 0.35343 0.36195 0.36695 0.36768 0.36819 0.37333 0.37725 0.38024 0.38336 0.38710 0.38853 0.39103 0.39339 0.39617 0.40443 0.40653 0.40942 0.41558 0.42021 0.42467 0.43275 0.43690 0.43991 0.45454 0.45778 0.47173 0.47254 0.48000 0.49024 0.49494 0.50051 0.50755 0.52478 0.52955 0.53780 0.54975 0.55338 0.55831 0.56690 0.57121 0.58253 0.59373 0.59513 0.60496 0.60991 0.61452 0.62027 0.62356 0.63418 0.63958 0.65044 0.66262 0.67398 0.68401 0.69874 0.70881 0.72743 0.73225 0.73531 0.76044 0.79273 0.79442 0.84315 0.84893 0.87974 0.88332 0.90015 0.91301 0.91470 0.92008 0.93029 0.94506 0.95196 0.96178 0.96868 0.98246 0.99511 0.99781 1.00866 1.01261 1.02912 1.03648 1.05486 1.06422 1.07772 1.09658 1.11688 1.13952 1.15840 1.16759 1.18546 1.19334 1.19833 1.22775 1.23303 1.24642 1.26159 1.28652 1.29579 1.30356 1.33369 1.34869 1.39876 1.41611 1.45908 1.46868 1.49745 1.54146 1.99025 22.24954 22.42362 22.43979 22.48552 22.52237 22.53336 22.56889 22.57437 22.58602 22.59977 22.64166 22.64623 22.64802 22.68624 22.69194 22.69776 22.71842 22.75998 22.76402 22.77052 22.78199 22.79577 22.80303 22.82877 53.01263 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 F C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.185095 0.108940 0.132354 0.484754 0.192689 0.175444 0.460346 -0.810956 0.419372 -0.000065 -0.502456 -0.504653 -0.335832 -0.324897 -0.458598 -0.459365 0.198382 -0.309642 -0.269183 -0.248218 -0.284973 -0.256332 -0.379988 -0.242169 -0.204217 0.246460 0.243330 0.237544 0.247291 0.249435 0.244841 0.239465 0.258090 0.226938 0.229741 0.228859 0.229945 0.257109 0.231798 0.233514 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 F C C C C C C C C C C C C C C C C C C C C C C C C -0.185095 0.108940 0.132354 0.484754 0.192689 0.175444 0.460346 -0.564496 0.419372 -0.000065 -0.259126 -0.267109 -0.088541 -0.075462 -0.213757 -0.219900 0.198382 -0.051553 -0.042245 -0.018478 -0.056114 -0.026387 -0.122879 -0.010372 0.029297 0.00000 -8.18474154e-02 3.26464770e-01 -7.04497803e-01 4.04837153e+02 -1.61904462e+01 3.08050755e+02 2.55441045e+00 6.19168710e-01 1.35884559e+02 -3.8506 -0.0006 -0.0004 0.0004 5.5152 6.2272 16.2841 46.3565 64.4031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0840 46.3469 64.4008 68.2047 80.5600 128.8264 161.6835 168.6940 179.0954 215.3293 226.2536 271.1362 305.5654 326.4906 345.2368 352.5061 404.4384 422.2229 449.6405 454.1495 464.0588 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