Gaussian 09 GINC-KIMIK2019 CBGUSER 000009607 EM64L-G09RevD.01 16-Apr-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 235.1464031999999 0 1 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12446.inp" -scrdir="/scratch/" chk=000009607.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 000009607 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 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 14 14 15 15 15 17 17 17 18 18 18 14 13 16 17 16 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 18 39 40 41 42 43 1.36 1.2295 1.3671 1.4313 1.2228 1.5319 1.532 1.0976 1.0975 1.5299 1.0971 1.0969 1.5324 1.0968 1.097 1.5303 1.0966 1.0967 1.5287 1.097 1.0972 1.5268 1.0968 1.0968 1.5231 1.0958 1.0958 1.5182 1.0966 1.0965 1.5179 1.0938 1.0939 1.5089 1.0954 1.0954 1.514 1.0957 1.0957 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 11 1 1 1 12 12 35 13 13 13 16 16 37 3 3 4 3 3 3 18 18 39 17 17 17 41 41 42 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 15 15 12 35 36 35 36 36 16 37 38 37 38 38 4 15 15 18 39 40 39 40 40 41 42 43 42 43 43 115.5386 115.8444 108.4213 108.7143 108.7897 108.3604 106.3025 113.5087 108.772 108.9358 109.1484 109.5165 106.7355 113.3862 109.207 108.7145 109.3807 109.1511 106.7882 111.2219 109.3969 109.5801 109.7414 109.6292 107.1828 112.2855 109.4161 109.4748 109.6964 109.2652 106.5362 111.3088 109.6602 109.5059 109.4955 109.636 107.1411 113.8183 109.6774 109.4629 107.6315 107.7054 108.392 111.6992 110.3757 110.3009 108.9944 109.1197 106.1858 122.0509 122.4927 115.3983 108.5989 107.9669 107.8773 111.6154 111.5943 109.05 116.5594 107.3197 107.378 107.8395 107.7426 109.9189 125.6542 108.6848 125.6529 109.0074 109.4603 109.4688 109.7409 109.7424 109.4066 110.6022 110.6065 110.9582 106.8715 108.8437 108.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 10 10 10 33 33 33 34 34 34 2 2 2 11 11 11 13 13 37 37 38 38 3 3 3 39 39 39 40 40 40 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 15 18 39 40 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 15 2 15 2 15 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 3 4 3 4 3 4 41 42 43 41 42 43 41 42 43 -0.0021 179.0059 -179.9988 -59.9586 59.9541 -176.4503 -54.7383 61.2468 60.9647 -177.3233 -61.3382 -54.1996 67.5124 -176.5025 -177.6096 60.1474 -56.0171 -55.2193 -177.4623 66.3731 59.9523 -62.2907 -178.4552 179.1373 -59.4717 57.7644 57.6355 179.0264 -63.7375 -58.882 62.5089 179.745 176.2474 -61.7024 54.7042 -61.6062 60.444 176.8506 54.8995 176.9497 -66.6436 178.6245 57.3087 -59.987 57.4351 -63.8808 178.8235 -60.0312 178.653 61.3572 179.7664 59.1367 -59.6642 57.8757 -62.754 178.4451 -58.5706 -179.2003 61.9988 178.5249 57.0934 -59.9361 -60.0632 178.5053 61.4758 57.2123 -64.2191 178.7513 -0.3227 176.9687 121.4476 -61.261 -121.8732 55.4182 178.8584 -62.2324 60.0722 -58.9141 59.9952 -177.7002 56.6389 175.5482 -62.1472 -2.0669 -123.0405 118.8256 -179.345 59.6813 -58.4525 -179.9119 -0.9039 -59.2141 119.7939 59.3892 -121.6028 -59.1064 59.0965 179.9972 -178.9732 -60.7702 60.1304 60.7716 178.9745 -60.1248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 8804 LenP2D= 27506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.27D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 105 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00131 0.00176 0.00227 0.00286 0.00323 0.00345 0.00361 0.00363 0.00419 0.00491 0.00528 0.00942 0.02279 0.02788 0.03391 0.03455 0.03465 0.03484 0.03513 0.03560 0.03640 0.03727 0.04331 0.04651 0.04763 0.04792 0.04807 0.04812 0.04831 0.04854 0.04958 0.05052 0.05340 0.05450 0.05621 0.05684 0.05810 0.05922 0.06472 0.08168 0.08312 0.08367 0.08399 0.08416 0.08435 0.08462 0.09498 0.09780 0.10505 0.11828 0.12106 0.12199 0.12259 0.12263 0.12306 0.12360 0.12494 0.13115 0.13413 0.14953 0.15659 0.15869 0.16164 0.16231 0.18605 0.19657 0.20438 0.20719 0.21582 0.21800 0.21879 0.21919 0.22085 0.22359 0.22569 0.23201 0.24162 0.24830 0.25532 0.26804 0.28464 0.29122 0.29282 0.29316 0.29387 0.29576 0.29857 0.30211 0.30668 0.31250 0.31935 0.32502 0.32869 0.33724 0.33942 0.33963 0.33984 0.33989 0.34002 0.34017 0.34028 0.34040 0.34051 0.34051 0.34080 0.34114 0.34142 0.34173 0.34182 0.34217 0.34251 0.34327 0.34380 0.34434 0.34741 0.35053 0.35580 0.38935 0.45632 0.49697 0.65705 0.73091 RFO step: Lambda=-9.92178070D-09. 1 2 3 0.00313228 0.00000472 0.00000000 0.00000247 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.77628 2.37484 2.62643 2.83602 2.37178 2.92003 2.92010 2.09747 2.09742 2.91970 2.09786 2.09818 2.91875 2.09773 2.09886 2.92057 2.09706 2.09713 2.90848 2.09248 2.09198 2.92509 2.09797 2.09780 2.87548 2.09813 2.10208 2.88398 2.09186 2.09182 2.92883 2.09100 2.09117 2.88247 2.09147 2.07810 2.88044 2.08796 2.08777 2.08460 2.08491 2.08861 2.02613 1.97615 1.90840 1.90795 1.90671 1.90653 1.85413 1.97576 1.90664 1.90781 1.90785 1.90712 1.85475 1.97129 1.90688 1.90450 1.91063 1.91238 1.85450 1.97481 1.90821 1.90811 1.90706 1.90693 1.85487 1.95974 1.91687 1.92029 1.90567 1.91054 1.84731 1.96730 1.90559 1.90499 1.91330 1.91352 1.85578 1.99686 1.95161 1.92842 1.87566 1.87519 1.82656 1.95133 1.91770 1.91798 1.90321 1.90307 1.86859 2.15584 2.09314 2.03420 1.91241 1.85889 1.85870 1.95475 1.95470 1.91942 1.95381 1.89725 1.90728 1.87255 1.91598 1.91650 2.15433 1.93126 2.19759 1.86159 1.88784 1.88513 1.96932 1.96748 1.88915 1.93645 1.93769 1.91428 1.89240 1.89103 1.89076 -0.00054 -3.13689 -3.12253 -0.99960 1.04140 3.12908 -1.02385 0.99890 0.99874 3.12900 -1.13143 -1.02434 1.10592 3.12868 3.12535 0.99440 -1.02635 -1.02656 3.12568 1.10494 0.99478 -1.13617 3.12627 3.13062 -1.02282 1.00112 1.00104 3.13078 -1.12847 -1.02200 1.10774 3.13168 3.13200 -1.02728 0.99945 -1.02234 1.10156 3.12829 1.00494 3.12884 -1.12762 3.13481 1.00406 -1.01777 1.00443 -1.12632 3.13503 -1.01821 3.13423 1.11240 -3.14046 1.00532 -1.02166 1.01244 -1.12496 3.13124 -1.00237 -3.13978 1.11642 3.13524 1.01952 -1.03221 -1.02155 -3.13727 1.09418 1.00945 -1.10627 3.12518 0.08916 -3.05681 2.26734 -0.87863 -2.05866 1.07856 3.14016 -1.08422 1.08162 -1.01894 1.03987 -3.07748 1.01582 3.07463 -1.04272 -1.88871 2.32907 0.23763 1.25709 -0.80832 -2.89975 2.15245 -0.98374 -2.05071 1.09628 0.03111 -3.10509 -1.04864 1.05702 -3.13718 -3.11907 -1.01341 1.07558 1.01742 3.12309 -1.07111 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -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 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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0.00074 0.00072 0.00074 0.00069 0.00088 0.00080 0.00078 0.00078 0.00070 0.00069 0.00074 0.00066 0.00064 -0.00010 0.00002 -0.00012 -0.00010 0.00002 -0.00012 -0.00005 0.00007 -0.00008 -0.00049 -0.00032 -0.00040 -0.00037 -0.00020 -0.00028 -0.00041 -0.00024 -0.00032 0.00033 0.00000 0.00017 0.00030 -0.00002 0.00015 0.00034 0.00002 0.00019 0.00073 0.00075 0.00073 0.00061 0.00063 0.00060 0.00059 0.00061 0.00059 0.00100 0.00064 0.00115 0.00079 0.00095 0.00059 0.00034 0.00034 0.00026 0.00033 0.00033 0.00025 0.00039 0.00039 0.00032 -0.00035 -0.00018 -0.00041 -0.00001 0.00016 -0.00006 -0.00270 -0.00268 -0.00280 -0.00278 -0.00252 -0.00250 0.00047 0.00037 0.00044 0.00037 0.00028 0.00035 0.00025 0.00015 0.00022 -0.00004 -0.00009 0.00003 0.00014 0.00003 0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00004 -0.00003 0.00004 0.00006 -0.00002 0.00002 -0.00004 0.00000 0.00012 0.00000 -0.00003 0.00010 -0.00004 0.00000 0.00014 -0.00003 -0.00008 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00007 -0.00010 0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00007 -0.00013 0.00003 -0.00006 0.00006 0.00005 0.00011 -0.00012 -0.00002 0.00013 -0.00007 -0.00004 0.00005 -0.00005 0.00009 -0.00017 0.00001 0.00007 -0.00001 -0.00008 0.00016 0.00027 -0.00016 -0.00020 -0.00007 -0.00001 -0.00003 0.00006 0.00002 0.00003 0.00000 0.00005 -0.00005 0.00011 -0.00002 0.00005 -0.00009 -0.00004 0.00001 -0.00009 0.00008 -0.00006 0.00006 0.00006 -0.00006 0.00014 0.00002 -0.00016 0.00025 -0.00009 -0.00033 0.00014 -0.00004 0.00004 0.00009 0.00001 0.00006 -0.00018 -0.00003 0.00005 0.00046 0.00025 0.00367 0.00393 0.00376 -0.00055 -0.00041 -0.00037 -0.00050 -0.00036 -0.00033 -0.00050 -0.00036 -0.00032 0.00122 0.00116 0.00114 0.00119 0.00113 0.00111 0.00116 0.00110 0.00108 0.00121 0.00108 0.00107 0.00108 0.00094 0.00094 0.00105 0.00091 0.00091 0.00024 0.00039 0.00027 0.00029 0.00045 0.00032 0.00030 0.00046 0.00033 -0.00055 -0.00033 -0.00044 -0.00038 -0.00016 -0.00027 -0.00043 -0.00021 -0.00032 0.00137 0.00108 0.00128 0.00136 0.00107 0.00127 0.00137 0.00108 0.00128 0.00110 0.00107 0.00106 0.00095 0.00092 0.00091 0.00094 0.00091 0.00090 0.00085 0.00027 0.00095 0.00037 0.00077 0.00019 0.00032 0.00031 0.00022 0.00031 0.00030 0.00021 0.00038 0.00037 0.00028 -0.00094 -0.00102 -0.00097 -0.00038 -0.00046 -0.00041 -0.00169 -0.00191 -0.00160 -0.00182 -0.00160 -0.00181 0.00050 0.00033 0.00044 0.00036 0.00020 0.00031 0.00023 0.00007 0.00017 2.77624 2.37475 2.62647 2.83616 2.37180 2.92006 2.92009 2.09742 2.09744 2.91970 2.09790 2.09814 2.91879 2.09779 2.09883 2.92059 2.09702 2.09713 2.90860 2.09249 2.09195 2.92519 2.09793 2.09779 2.87562 2.09810 2.10200 2.88397 2.09186 2.09181 2.92885 2.09098 2.09115 2.88244 2.09145 2.07814 2.88041 2.08794 2.08778 2.08462 2.08494 2.08861 2.02610 1.97619 1.90839 1.90797 1.90666 1.90654 1.85413 1.97576 1.90671 1.90774 1.90792 1.90703 1.85479 1.97129 1.90689 1.90448 1.91066 1.91233 1.85452 1.97488 1.90808 1.90814 1.90700 1.90699 1.85491 1.95984 1.91675 1.92028 1.90580 1.91047 1.84727 1.96734 1.90554 1.90508 1.91313 1.91353 1.85585 1.99685 1.95154 1.92858 1.87593 1.87504 1.82636 1.95126 1.91770 1.91795 1.90327 1.90309 1.86862 2.15584 2.09319 2.03414 1.91251 1.85886 1.85874 1.95466 1.95466 1.91943 1.95372 1.89733 1.90722 1.87261 1.91604 1.91645 2.15447 1.93128 2.19742 1.86184 1.88775 1.88480 1.96946 1.96744 1.88920 1.93654 1.93770 1.91434 1.89221 1.89099 1.89081 -0.00008 -3.13664 -3.11886 -0.99567 1.04516 3.12853 -1.02426 0.99853 0.99824 3.12864 -1.13176 -1.02483 1.10557 3.12836 3.12657 0.99555 -1.02521 -1.02536 3.12681 1.10605 0.99594 -1.13507 3.12735 3.13183 -1.02174 1.00219 1.00211 3.13172 -1.12753 -1.02096 1.10865 3.13259 3.13224 -1.02689 0.99972 -1.02205 1.10201 3.12861 1.00524 3.12930 -1.12728 3.13426 1.00373 -1.01821 1.00405 -1.12648 3.13477 -1.01864 3.13401 1.11208 -3.13909 1.00640 -1.02038 1.01380 -1.12389 3.13251 -1.00100 -3.13870 1.11771 3.13634 1.02060 -1.03115 -1.02060 -3.13634 1.09509 1.01039 -1.10535 3.12609 0.09001 -3.05654 2.26828 -0.87826 -2.05789 1.07875 3.14048 -1.08391 1.08184 -1.01863 1.04016 -3.07727 1.01621 3.07500 -1.04243 -1.88965 2.32805 0.23666 1.25670 -0.80878 -2.90016 2.15076 -0.98565 -2.05231 1.09447 0.02950 -3.10690 -1.04815 1.05735 -3.13674 -3.11871 -1.01321 1.07589 1.01765 3.12315 -1.07094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.013206 0.003132 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.746039e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 5 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 14 14 15 15 15 17 17 17 18 18 18 14 13 16 17 16 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 18 39 40 41 42 43 1.4691 1.2567 1.3898 1.5008 1.2551 1.5452 1.5453 1.1099 1.1099 1.545 1.1101 1.1103 1.5445 1.1101 1.1107 1.5455 1.1097 1.1098 1.5391 1.1073 1.107 1.5479 1.1102 1.1101 1.5216 1.1103 1.1124 1.5261 1.107 1.1069 1.5499 1.1065 1.1066 1.5253 1.1068 1.0997 1.5243 1.1049 1.1048 1.1031 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 11 1 1 1 12 12 35 13 13 13 16 16 37 3 3 4 3 3 3 18 18 39 17 17 17 41 41 42 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 15 15 12 35 36 35 36 36 16 37 38 37 38 38 4 15 15 18 39 40 39 40 40 41 42 43 42 43 43 116.0888 113.2248 109.3435 109.3175 109.2463 109.2359 106.234 113.2026 109.2426 109.3094 109.3116 109.2701 106.2694 112.9463 109.2559 109.1199 109.4708 109.5715 106.2552 113.1485 109.3324 109.3269 109.2666 109.2591 106.276 112.2845 109.8284 110.0248 109.1869 109.4657 105.843 112.7178 109.182 109.148 109.6241 109.6365 106.3284 114.4115 111.8193 110.4906 107.4673 107.4407 104.6542 111.8028 109.8762 109.8921 109.0459 109.0381 107.0625 123.5206 119.9281 116.5508 109.5728 106.5064 106.4954 111.9987 111.9961 109.9746 111.9452 108.7042 109.279 107.2892 109.7777 109.8075 123.4338 110.653 125.9124 106.6615 108.165 108.01 112.8337 112.7283 108.2405 110.9502 111.0213 109.6803 108.4264 108.3478 108.3327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 10 10 10 33 33 33 34 34 34 2 2 2 11 11 11 13 13 37 37 38 38 3 3 3 39 39 39 40 40 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 15 18 39 40 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 15 2 15 2 15 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 3 4 3 4 3 4 41 42 43 41 42 43 41 42 -0.0311 -179.7308 -178.9076 -57.2726 59.668 179.2829 -58.6623 57.2329 57.2237 179.2785 -64.8263 -58.6901 63.3647 179.26 179.0691 56.9748 -58.8053 -58.8173 179.0883 63.3082 56.9965 -65.0978 179.1221 179.3715 -58.6033 57.3599 57.3553 179.3805 -64.6563 -58.5565 63.4687 179.4319 179.4504 -58.8589 57.264 -58.576 63.1148 179.2377 57.5786 179.2693 -64.6078 179.6115 57.5284 -58.3138 57.5495 -64.5336 179.6242 -58.3389 179.578 63.7357 -179.935 57.6006 -58.5368 58.0088 -64.4556 179.4069 -57.4317 -179.8961 63.9664 179.636 58.4144 -59.1414 -58.5305 -179.7521 62.6921 57.8372 -63.3844 179.0599 5.1085 -175.1421 129.9088 -50.3418 -117.9525 61.797 179.9181 -62.121 61.9725 -58.3808 59.58 -176.3264 58.2023 176.1631 -59.7433 -108.2153 133.4456 13.6153 72.0258 -46.3134 -166.1436 123.3262 -56.3643 -117.4971 62.8124 1.7822 -177.9083 -60.0828 60.5627 -179.7471 -178.7095 -58.0639 61.6263 58.2941 178.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1464031999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13090 0.86145 1.01714 0.91421 1.23416 1.29961 1.41883 0.39175 0.43988 0.49079 1.13252 0.85914 0.97995 0.85669 1.36741 1.08380 0.92853 0.42352 0.18571 0.32938 1.13232 0.85932 0.94828 0.87622 0.99714 1.19671 1.26284 0.12101 0.37585 0.46284 1.13252 0.85914 0.98027 0.84148 1.32359 1.06894 0.99613 0.42067 0.19221 0.35931 1.17426 0.81419 0.72462 0.60553 0.86452 0.88596 0.92339 0.04425 0.14413 0.20939 1.17426 0.81419 0.72475 0.60439 0.86709 0.88509 0.92175 0.04752 0.14507 0.21170 1.17426 0.81419 0.72409 0.60706 0.86697 0.88624 0.92033 0.04793 0.14338 0.19748 1.17426 0.81420 0.72567 0.60288 0.86467 0.88452 0.92523 0.04143 0.13455 0.21741 1.17424 0.81422 0.72408 0.60776 0.84962 0.89165 0.93758 0.04093 0.10827 0.23842 1.17425 0.81423 0.72399 0.60624 0.86619 0.88711 0.92462 0.05579 0.14344 0.19792 1.17422 0.81410 0.72700 0.63141 0.87551 0.90393 0.92155 0.06993 0.16328 0.23872 1.17423 0.81421 0.72763 0.59824 0.86785 0.88910 0.93463 0.04817 0.13689 0.23101 1.17462 0.81383 0.78919 0.35018 0.93296 0.87202 0.65881 0.03736 0.01043 0.16346 1.17438 0.81412 0.76143 0.55808 0.75488 0.84660 0.98664 0.04702 0.09101 0.18807 1.17413 0.81406 0.72597 0.66778 0.87560 0.92154 0.94074 0.10180 0.18027 0.21784 1.17453 0.81395 0.80146 0.21313 0.87298 0.86510 0.73908 0.05591 0.06754 0.17296 1.17432 0.81426 0.74897 0.57243 0.72360 0.91302 0.98634 0.01102 0.09093 0.19771 1.17418 0.81434 0.72675 0.67202 0.90193 0.89760 0.93798 0.16726 0.16292 0.22803 0.51885 0.28173 0.51887 0.28240 0.51929 0.28450 0.51941 0.28073 0.51951 0.28472 0.51946 0.29158 0.51880 0.27721 0.51877 0.27640 0.51608 0.25888 0.51609 0.26276 0.51886 0.27915 0.51882 0.28065 0.51348 0.25157 0.51362 0.25305 0.51675 0.26433 0.51658 0.26346 0.52320 0.29160 0.52329 0.29231 0.50661 0.23072 0.50646 0.23037 0.51776 0.25606 0.51776 0.25567 0.51274 0.25945 0.51278 0.25955 0.51178 0.27128 -2.5026 5.2345 -0.1912 5.8051 -126.2387 -119.3710 -105.0114 -5.2190 -1.4567 0.1815 -9.3650 -2.4972 11.8623 -5.2190 -1.4567 0.1815 -716.4836 -3.7399 0.0665 37.2053 142.8732 -11.1755 -8.3128 -4.2793 0.2693 1.3730 -24564.0525 -547.3752 -181.5543 740.3700 -170.0744 -17.4210 2.2604 8.0420 -0.7605 -3794.5105 -3437.2319 -105.0071 10.2286 4.1361 12.8965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1464031999999 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.850283 0.000000 15.640750 4.084880 0.000000 13.796848 4.098924 2.330053 0.000000 7.602613 5.329135 8.196797 6.599796 0.000000 6.371362 6.798488 9.382423 7.563904 1.545214 0.000000 8.934765 4.406432 6.890494 5.203563 1.545252 2.580436 0.000000 5.022701 7.864520 10.698597 8.967654 2.579929 1.545037 3.962528 0.000000 10.178311 2.875627 5.767397 4.476622 2.575733 3.959538 1.544538 5.155655 0.000000 3.832121 9.291038 11.911403 10.032520 3.962071 2.579363 5.159798 1.545499 6.501946 0.000000 11.486555 2.450867 4.512504 3.206744 3.944901 5.141156 2.560731 6.487602 1.539104 7.720516 0.000000 2.447388 10.416101 13.225816 11.424149 5.155238 3.959760 6.502680 2.575322 7.730946 1.547891 9.047739 0.000000 12.750618 1.256709 3.541907 3.090428 5.148154 6.486322 3.937736 7.727967 2.572943 9.051983 1.521640 10.303272 0.000000 1.469144 11.787291 14.424839 12.512940 6.471216 5.124913 7.705349 3.928452 9.031434 2.545551 10.266067 1.526135 11.589859 0.000000 14.092258 2.434116 2.398706 2.479458 6.521150 7.751905 5.172069 9.084118 3.985474 10.330993 2.612626 11.650660 1.549872 12.876388 0.000000 14.413467 3.420049 1.389848 1.255090 6.979193 8.107916 5.605888 9.472329 4.587118 10.646635 3.241349 11.998172 2.548676 13.167719 1.525335 0.000000 16.226392 5.359820 1.500758 2.757764 9.004138 10.090953 7.726103 11.400857 6.746222 12.540621 5.565428 13.858791 4.809331 15.001076 3.794508 2.453262 0.000000 17.597851 6.226235 2.426397 4.245185 10.326027 11.482643 9.091080 12.751947 7.999032 13.941278 6.849341 15.223375 5.884250 16.404223 4.808141 3.719236 1.524261 0.000000 7.679028 5.287880 8.573903 7.176860 1.109932 2.180782 2.179555 2.803838 2.809675 4.250751 4.235916 5.268055 5.277942 6.651837 6.719417 7.389272 9.514677 10.771119 0.000000 7.686829 5.300888 8.133074 6.633270 1.109908 2.180428 2.179403 2.814905 2.795184 4.251371 4.232099 5.277932 5.268185 6.652886 6.684008 7.013783 8.847725 10.120524 1.775567 0.000000 6.553939 7.090518 9.239055 7.274745 2.179627 1.110137 2.814159 2.180367 4.246830 2.803544 5.262795 4.248901 6.660390 5.239218 7.818880 7.969098 9.798951 11.229559 3.095654 2.530157 0.000000 6.557776 7.076440 9.618699 7.760242 2.180619 1.110306 2.804077 2.179955 4.250328 2.812381 5.255104 4.250387 6.659855 5.248406 7.838294 8.289656 10.394016 11.809182 2.541575 3.096155 1.776462 0.000000 9.063251 4.853512 6.699302 4.774475 2.179785 2.801141 1.110073 4.248811 2.181941 5.269669 2.794696 6.680284 4.221991 7.776907 5.272578 5.405740 7.347176 8.777304 3.094843 2.540933 2.577464 3.111675 0.000000 9.067276 4.818729 7.217172 5.500256 2.178462 2.813585 1.110668 4.248766 2.183686 5.282058 2.788623 6.682131 4.217840 7.789034 5.304829 5.875578 8.129478 9.509584 2.527180 3.094011 3.150499 2.579697 1.776535 0.000000 5.139025 7.842178 10.993208 9.401549 2.814333 2.180323 4.250749 1.109715 5.280151 2.179874 6.669358 2.797897 7.817787 4.217755 9.228521 9.780155 11.811788 13.119441 2.581285 3.150302 3.095870 2.531325 4.783503 4.432860 0.000000 5.143221 7.842980 10.654951 9.000051 2.804521 2.180278 4.251653 1.109751 5.267853 2.179804 6.668110 2.804029 7.808842 4.217921 9.204091 9.503202 11.285014 12.592567 3.116626 2.582639 2.539862 3.095625 4.451582 4.784423 1.775757 0.000000 10.248818 2.835899 5.667347 4.511014 2.817843 4.253833 2.184480 5.286686 1.107294 6.687918 2.171437 7.821453 2.808677 9.168087 4.242867 4.629333 6.523512 7.721394 3.152712 2.580995 4.436964 4.789556 2.537560 3.100695 5.480399 5.163632 0.000000 10.244295 2.772889 6.277207 5.282190 2.808368 4.258365 2.186803 5.278386 1.107029 6.692358 2.174841 7.814875 2.808576 9.172333 4.293096 5.178677 7.398633 8.548517 2.586599 3.111887 4.790320 4.464075 3.100780 2.552170 5.167853 5.440836 1.766610 0.000000 4.135362 9.496799 12.094508 10.175495 4.249097 2.802996 5.271941 2.179135 6.681804 1.110197 7.794301 2.186960 9.175867 2.782495 10.393654 10.781474 12.780493 14.206830 4.449276 4.784828 3.117738 2.578390 5.434804 5.158072 2.536620 3.094452 7.039543 6.826412 0.000000 4.132850 9.500998 11.793993 9.813074 4.246042 2.808591 5.278651 2.178626 6.676621 1.110107 7.799293 2.187052 9.173333 2.777171 10.378069 10.537479 12.301627 13.727601 4.781544 4.433211 2.574975 3.141858 5.152424 5.470388 3.094099 2.530538 6.799149 7.038717 1.777036 0.000000 11.625727 3.184342 4.185869 2.418214 4.271914 5.290757 2.822252 6.705193 2.207226 7.830855 1.110282 9.215194 2.135961 10.356866 2.767725 2.846518 5.002998 6.404624 4.805311 4.474408 5.176669 5.452354 2.599219 3.129608 7.057533 6.841340 2.566879 3.112731 7.936248 7.751607 0.000000 11.606892 3.124715 4.987894 3.666833 4.249633 5.280109 2.809786 6.683179 2.191993 7.820478 1.112372 9.194520 2.137144 10.346543 2.854658 3.680906 6.106267 7.386988 4.438782 4.782894 5.468946 5.157078 3.139107 2.577469 6.802329 7.036065 3.100617 2.549225 7.735466 7.948737 1.759259 0.000000 2.674785 10.410669 13.202460 11.461536 5.281851 4.258182 6.693591 2.813785 7.817145 2.187795 9.189059 1.106963 10.375126 2.158014 11.755633 12.034334 13.775899 15.102382 5.450248 5.169300 4.455017 4.793338 6.822448 7.044669 3.129266 2.586683 7.750278 7.935582 3.103405 2.545433 9.326220 9.464500 0.000000 2.673221 10.413869 13.477203 11.777833 5.290225 4.258229 6.693005 2.819742 7.827574 2.187987 9.189927 1.106946 10.383331 2.157900 11.774734 12.253685 14.210579 15.545156 5.167890 5.481143 4.791924 4.446032 7.042130 6.808350 2.586624 3.148321 7.968982 7.754408 2.540915 3.103523 9.484822 9.290242 1.780384 0.000000 2.075210 12.015364 14.396324 12.409076 6.711568 5.312492 7.855196 4.273256 9.223480 2.840238 10.395736 2.195121 11.752128 1.106508 12.984682 13.149947 14.868970 16.288417 7.061236 6.825487 5.192192 5.506560 7.769651 7.992234 4.802628 4.452124 9.309637 9.490641 3.180413 2.617303 10.368859 10.517748 2.521671 3.096387 0.000000 2.075132 12.016998 14.651613 12.705249 6.717040 5.311024 7.853133 4.276289 9.231126 2.839050 10.394942 2.195157 11.758072 1.106597 13.000698 13.352915 15.278126 16.705548 6.840685 7.067859 5.487414 5.199668 7.964988 7.779192 4.461171 4.805744 9.494574 9.335747 2.621514 3.170097 10.512599 10.356655 3.096598 2.522599 1.812588 0.000000 14.133434 3.203952 3.094137 2.806907 6.665293 7.774480 5.229035 9.173599 4.250778 10.336028 2.768121 11.710247 2.174204 12.871066 1.106756 2.134242 4.399047 5.447116 6.848055 6.998017 7.852909 7.706359 5.339898 5.132705 9.305610 9.420932 4.750253 4.531295 10.282220 10.393701 2.922406 2.568772 11.915810 11.823163 12.991412 12.903216 0.000000 14.918022 2.552928 2.402656 3.338028 7.317686 8.626829 6.056312 9.896257 4.745268 11.200862 3.521087 12.471014 2.176431 13.743029 1.099681 2.161273 3.903150 4.591858 7.407730 7.433835 8.761425 8.729903 6.249158 6.203023 9.964956 9.983411 4.921745 4.871057 11.279155 11.300932 3.810105 3.753898 12.551348 12.537573 13.893414 13.879254 1.805284 0.000000 16.342542 5.975881 2.122963 2.683027 9.229412 10.197898 7.872898 11.574386 7.053594 12.621999 5.776822 13.998384 5.229387 15.065301 4.108412 2.697646 1.104900 2.202560 9.800317 9.160912 9.838800 10.423633 7.405001 8.177494 12.036348 11.528554 6.948681 7.774651 12.798780 12.329714 5.091874 6.179651 13.972695 14.392953 14.891254 15.291535 4.463646 4.378866 0.000000 15.585671 5.294877 2.120882 2.712980 8.534014 9.596701 7.354883 10.845599 6.430837 11.975367 5.428408 13.251376 4.809263 14.391009 4.112860 2.712432 1.104803 2.201189 9.112544 8.268954 9.247158 9.998699 6.901905 7.884514 11.311439 10.646117 6.061737 7.163032 12.294272 11.690920 4.784342 6.122615 13.101013 13.647818 14.219372 14.732110 4.831722 4.359300 1.790408 0.000000 17.561562 5.918971 2.677441 4.674106 10.269841 11.513257 9.131341 12.705305 7.927429 13.965511 6.905684 15.182614 5.801585 16.423873 4.895862 4.000488 2.177767 1.103121 10.648719 9.989648 11.324728 11.901974 8.903118 9.623649 13.019521 12.484914 7.553284 8.391665 14.284041 13.803453 6.584023 7.535334 15.010872 15.460512 16.348664 16.768418 5.690386 4.529090 3.115509 2.549081 0.000000 18.239744 6.539287 2.682593 4.659749 10.858140 12.022408 9.557185 13.336185 8.444277 14.527087 7.186805 15.842029 6.158525 17.020972 4.896595 3.994183 2.178785 1.103284 11.246711 10.742849 11.815904 12.264814 9.301878 9.869074 13.657648 13.248499 8.285393 8.923495 14.724011 14.351519 6.814378 7.586073 15.780387 16.125532 16.939212 17.265336 5.386028 4.552563 2.550469 3.115340 1.789833 0.000000 18.134878 7.194182 3.399479 4.889401 11.025395 12.120155 9.812084 13.379025 8.801085 14.519893 7.688527 15.798221 6.828401 16.940227 5.798010 4.582190 2.163249 1.105246 11.541707 10.771500 11.784842 12.482462 9.403336 10.267351 13.812379 13.178268 8.468721 9.422285 14.818265 14.234979 7.139852 8.254049 15.640973 16.179391 16.760999 17.271902 6.408013 5.662206 2.553333 2.550103 1.790539 1.790500 0.000000 1.2529317 0.0645585 0.0629473 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= 202 203 204 204 205 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 9038 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -872.384796964375 -872.542627658988 -0.157830694613 -872.652999825469 -0.110372166481 -871.944188464284 0.708811361185 -872.828430073048 -0.884241608764 -872.878310951943 -0.049880878894 -872.882205692591 -0.003894740648 -872.882344203594 -0.000138511004 -872.882355838728 -0.000011635134 -872.882511786402 -0.000155947674 -872.882511854541 -0.000000068139 -872.882511929795 -0.000000075253 -872.882512014039 -0.000000084244 -872.882512022875 -0.000000008836 -872.882512023716 -0.000000000841 -872.882512023841 -0.000000000125 -872.882512023857 -0.000000000016 -872.882512024 17 8.697928747402e+02 -4.448771569700e+03 1.502264522099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84617880e-01 2.05940221e+00 -7.52195439e-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 42 43 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062443073 -0.042913396 0.004708588 0.007634792 -0.036455874 -0.000533954 0.004823706 0.023996639 0.000315588 -0.016664897 -0.034023978 0.001068150 -0.000675535 -0.004122683 -0.000342912 -0.007191020 -0.000821312 -0.001721306 0.002230162 0.001179418 0.001812725 -0.003518823 0.008015887 0.000419269 0.001893349 -0.000340002 -0.000307556 0.000481797 -0.008103536 0.000491571 0.000356325 -0.006129854 -0.001767608 -0.000544348 0.005230627 -0.000824521 0.002090952 0.016274139 0.004713550 -0.043788533 0.026439743 -0.002723220 0.001990934 0.000625518 -0.001288321 0.028542746 0.011994124 -0.003021187 -0.030427322 -0.008059898 0.001087424 0.003867729 0.008453444 -0.000026237 -0.000866155 -0.005427406 0.006306461 0.000524515 -0.006345742 -0.005622643 0.000942914 0.005815678 -0.006347290 0.000781474 0.005839936 0.006041560 0.000265205 0.005520869 -0.006864086 -0.000334365 0.007011767 0.005848107 0.000464185 -0.005311864 0.005947186 0.000203348 -0.005360991 -0.005570501 -0.001059671 -0.005023767 -0.003660750 -0.000543021 -0.004553831 0.004336330 -0.000829026 0.005646855 0.005569175 -0.000507837 0.005202071 -0.006187715 0.000048372 0.009082027 -0.005166341 -0.000435983 0.009115602 0.004125655 0.000289740 -0.003760121 -0.006122049 0.000389784 -0.002800324 0.006648714 -0.002402210 0.006724775 -0.008459424 -0.002754130 0.008102691 0.007118103 -0.001406835 0.010866281 -0.001437062 -0.000509148 0.010622267 0.001324397 0.000742289 -0.007403751 -0.003207902 0.000852170 -0.007453550 0.003155702 -0.000734009 0.002906712 0.005868033 -0.001092162 0.002984675 -0.005859443 -0.005574530 -0.003239866 0.000155739 0.062443073 0.011238134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.911511913998 -872.911616410353 -0.000104496355 -872.911819727050 -0.000203316697 -872.911815413877 0.000004313172 -872.911820177185 -0.000004763308 -872.911820306263 -0.000000129078 -872.911820330980 -0.000000024716 -872.911820332497 -0.000000001518 -872.911820332930 -0.000000000433 -872.911820332977 -0.000000000047 -872.911820333 10 8.685585750045e+02 -4.451151747070e+03 1.504216644464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -24.231168 -18.816806 -18.771708 -18.766349 -10.043239 -10.001836 -9.964832 -9.964085 -9.927913 -9.906139 -9.902077 -9.900276 -9.898806 -9.893108 -9.891661 -9.890760 -9.890467 -9.888860 -1.047670 -1.018401 -0.962398 -0.940473 -0.740223 -0.734729 -0.723924 -0.705107 -0.690573 -0.659845 -0.618137 -0.589705 -0.568257 -0.537032 -0.523426 -0.517289 -0.514829 -0.481331 -0.460956 -0.447660 -0.442959 -0.432561 -0.424473 -0.417628 -0.412796 -0.408654 -0.393424 -0.390960 -0.384581 -0.376382 -0.365651 -0.363499 -0.357917 -0.354773 -0.349528 -0.342785 -0.327432 -0.326223 -0.323818 -0.316378 -0.312323 -0.308017 -0.295958 -0.293264 -0.283299 -0.282565 -0.281341 -0.276214 -0.270734 -0.267368 -0.260041 -0.238572 -0.209558 -0.077570 -0.052179 0.036565 0.042797 0.076027 0.080684 0.081019 0.085678 0.089491 0.099179 0.103991 0.112343 0.122807 0.126596 0.131652 0.134668 0.142076 0.147086 0.149868 0.152219 0.155218 0.157684 0.160991 0.165553 0.167626 0.173888 0.178064 0.182733 0.183046 0.187989 0.189495 0.191298 0.193215 0.201704 0.204490 0.216595 0.221188 0.228886 0.232592 0.233761 0.240088 0.248268 0.252377 0.256182 0.263463 0.267300 0.271739 0.275542 0.284911 0.290740 0.294863 0.300248 0.304878 0.309956 0.318359 0.321276 0.326819 0.337793 0.352115 0.355117 0.363137 0.370155 0.375741 0.380432 0.394786 0.403874 0.414085 0.421071 0.435827 0.448514 0.454412 0.459261 0.469432 0.470042 0.477880 0.487310 0.496096 0.505890 0.511063 0.517121 0.532123 0.538964 0.551009 0.582766 0.589800 0.653199 0.687317 0.695685 0.709589 0.764614 0.787147 0.790717 0.821932 0.837185 0.844644 0.849996 0.856699 0.863516 0.887951 0.900387 0.906708 0.926897 0.935553 0.950749 0.959816 0.970012 0.971276 0.976259 0.985924 0.996282 1.004410 1.013540 1.023532 1.040185 1.043002 1.056482 1.069748 1.075224 1.090745 1.097511 1.114054 1.129678 1.136360 1.147271 1.159409 1.164494 1.170474 1.172774 1.200761 1.224229 1.250979 1.271848 1.305495 1.340440 1.366814 1.454320 1.547275 1.614501 1.679770 1.710424 1.871259 22.361736 22.462561 22.480150 22.491428 22.531371 22.566300 22.599634 22.606187 22.623183 22.631684 22.655693 22.676842 22.686517 22.689692 41.486764 41.517845 41.534666 52.965940 37.169815 29.115688 29.117153 29.116958 15.957528 15.956904 15.959781 15.960031 15.953666 15.955293 15.956537 15.958433 15.956988 15.958147 15.957940 15.958057 15.958112 15.957987 3.672692 2.486539 2.647279 2.815864 1.397413 1.482270 1.429267 1.483023 1.469936 1.501438 1.570146 1.608634 1.587750 1.467553 1.466799 1.397474 1.275103 1.670079 1.346756 1.260321 0.932880 1.070151 1.001579 1.855688 2.201669 1.082496 1.640943 1.460937 1.150863 1.603911 1.347323 1.438890 1.463583 1.341911 1.322837 1.485578 1.596763 1.575677 1.346914 1.329661 1.560078 1.965455 1.235019 1.205955 1.181312 2.161930 1.078989 1.036648 2.497035 2.242409 2.147640 2.426615 2.328592 2.119716 2.299529 2.244649 2.118514 1.337533 0.917037 1.090847 1.040647 1.111317 1.169708 1.163043 1.137526 1.263630 1.347133 1.227540 1.284406 1.409909 1.261980 1.375294 1.106257 1.135366 1.059568 0.918907 1.350529 1.209000 1.477442 1.296107 1.284451 1.260346 1.287837 1.165001 1.303678 1.122403 1.539602 1.341174 1.439924 1.470752 1.409878 1.608783 1.321386 1.616757 1.636311 1.525618 1.663839 1.344805 1.473831 1.467313 1.557146 1.029618 1.530896 1.197156 1.110688 1.076978 1.874917 1.629690 1.680366 1.761994 1.977965 1.747243 1.879300 1.857272 1.729416 1.489327 1.797439 2.170920 2.279133 2.003313 2.290076 2.054262 2.182171 2.116496 2.474753 1.652228 2.160290 2.520228 1.971498 2.753876 2.690448 2.720320 2.258244 1.652460 2.177692 1.294558 2.093370 1.958611 2.189384 2.462666 2.468265 2.598122 2.508201 2.419618 2.495264 2.966491 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13100 0.86140 1.02001 0.93176 1.19399 1.36154 1.35299 0.41797 0.48430 0.49155 1.13256 0.85913 0.98013 0.86437 1.33982 0.97143 1.05029 0.44011 0.32634 0.22732 1.13245 0.85922 0.95721 0.89076 1.06599 1.15888 1.18052 0.24280 0.36858 0.39666 1.13253 0.85916 0.97578 0.85545 1.19674 1.11140 1.06857 0.39275 0.39133 0.26609 1.17431 0.81421 0.72348 0.62050 0.86052 0.90682 0.88523 0.05595 0.19333 0.15145 1.17431 0.81421 0.72332 0.62013 0.86142 0.90537 0.88510 0.05636 0.18695 0.15446 1.17430 0.81422 0.72258 0.62314 0.86190 0.90423 0.88645 0.05522 0.17828 0.15226 1.17431 0.81422 0.72405 0.61834 0.85915 0.90927 0.88350 0.05087 0.19190 0.14681 1.17428 0.81424 0.72300 0.62053 0.84999 0.91478 0.89769 0.05409 0.19432 0.13552 1.17430 0.81425 0.72256 0.62446 0.85610 0.90795 0.88834 0.06270 0.17400 0.15774 1.17424 0.81414 0.72454 0.64481 0.86668 0.90854 0.91374 0.06964 0.20726 0.18851 1.17427 0.81424 0.72694 0.60835 0.85863 0.92298 0.89052 0.05356 0.20929 0.13998 1.17472 0.81383 0.79378 0.37607 0.91322 0.68046 0.82913 0.03412 0.13667 0.04867 1.17454 0.81410 0.75980 0.60192 0.71840 0.91636 0.88804 0.05258 0.16308 0.12708 1.17421 0.81408 0.72634 0.71494 0.90587 0.89538 0.90686 0.14746 0.16338 0.15700 1.17465 0.81398 0.80659 0.24439 0.78837 0.78464 0.85731 0.06553 0.11999 0.07056 1.17445 0.81422 0.75146 0.60370 0.88270 0.86012 0.82969 0.06945 0.13831 0.10710 1.17421 0.81437 0.72614 0.68328 0.86786 0.93021 0.92425 0.12776 0.21722 0.20517 0.51363 0.29007 0.51358 0.28876 0.51371 0.29200 0.51375 0.29339 0.51363 0.29005 0.51382 0.29851 0.51352 0.28921 0.51349 0.28891 0.51215 0.27277 0.51213 0.27175 0.51330 0.29217 0.51329 0.29190 0.50126 0.21151 0.50567 0.26637 0.51163 0.27183 0.51163 0.27182 0.51571 0.29046 0.51571 0.29073 0.50268 0.25627 0.50415 0.22031 0.51260 0.25715 0.51281 0.25454 0.50826 0.25671 0.50859 0.26059 0.50683 0.27988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246503 -0.191505 -0.253054 -0.249819 -0.385802 -0.381628 -0.372580 -0.372416 -0.378438 -0.382406 -0.512104 -0.398769 0.199322 -0.215896 -0.605517 0.273986 -0.231194 -0.670471 0.196303 0.197653 0.194294 0.192856 0.196323 0.187664 0.197264 0.197602 0.215084 0.216121 0.194531 0.194808 0.287229 0.227964 0.216549 0.216547 0.193824 0.193562 0.241045 0.275539 0.230248 0.232646 0.235026 0.230820 0.213289 0.00000 -1.56549934e+00 6.67188769e-01 -1.00446899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9791 1.6958 -2.5531 5.0227 -129.4844 -103.5050 -119.9463 11.4654 3.6132 2.3801 -11.8391 14.1402 -2.3011 11.4654 3.6132 2.3801 -767.1418 -71.4444 -50.9477 -44.4260 57.9785 -106.4927 30.0152 -35.1794 -5.9930 -5.6399 -23337.0209 -601.9156 -824.9242 1855.8375 210.5613 451.6336 -120.2449 172.4051 -125.7859 -3200.4928 -3177.4325 -226.1348 20.9553 31.9092 169.9243 0 -872.9118203 6.778E-9 7.407E-6 -8.8020996,10.5129143,-1.7108146,8.5242739,2.6862905,1.7695199 C01 [X(C14H25F1O3)] -1.5654993 0.6671888 -1.004469 @ -0.000005596 -0.000001144 -0.000002436 0.000003345 0.000020510 -0.000002775 0.000001413 0.000010223 0.000013163 -0.000001262 0.000004613 0.000002593 -0.000000458 0.000008976 0.000005215 0.000000510 0.000004511 0.000000530 0.000006578 0.000005209 -0.000000306 0.000002367 0.000004680 0.000004350 -0.000000254 -0.000001335 0.000003898 -0.000011962 0.000003110 -0.000007345 0.000000100 0.000025636 -0.000011473 0.000012966 -0.000002782 0.000008850 -0.000013042 -0.000011438 0.000005814 0.000013962 -0.000006268 0.000009376 0.000013536 0.000004806 -0.000021335 0.000007463 -0.000016021 -0.000004924 -0.000006451 -0.000016446 -0.000004874 -0.000003105 -0.000006145 -0.000000615 -0.000001161 0.000005028 -0.000007800 0.000000447 0.000001645 0.000004031 -0.000003365 -0.000008591 -0.000001578 0.000000326 -0.000007590 -0.000005416 -0.000002681 -0.000006962 -0.000005130 -0.000000278 -0.000003955 -0.000008286 -0.000000955 0.000005271 -0.000007035 -0.000000915 0.000000907 0.000005599 0.000005036 0.000006887 0.000002505 -0.000001383 0.000010338 -0.000007150 0.000003364 -0.000010953 -0.000002517 -0.000001552 -0.000010353 0.000004705 0.000006778 -0.000000359 -0.000004195 -0.000004371 -0.000009863 -0.000012187 -0.000000763 0.000000690 0.000007891 -0.000001468 0.000003281 -0.000001926 -0.000005249 -0.000009269 0.000008887 -0.000002743 -0.000008570 -0.000001743 -0.000004917 0.000004976 -0.000007574 -0.000004318 0.000012710 -0.000004721 0.000004464 -0.000004097 0.000003515 -0.000001436 -0.000000497 0.000014088 -0.000004246 0.000005473 0.000012473 0.000000838 0.000000534 0.000003260 0.000000437 -0.000007377 0.000012595 235.1464031999999 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000009607 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H25FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.1464031999999 0 1 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5011.inp" -scrdir="/scratch/" chk=000009607-Freq.chk nprocshared=12 mem=21GB #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 000009607 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000048 0.069962 0.022498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.783648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.4646853453 230 532 230 71 71 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1464031999999 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.850283 0.000000 15.640750 4.084881 0.000000 13.796849 4.098925 2.330053 0.000000 7.602613 5.329135 8.196797 6.599797 0.000000 6.371362 6.798488 9.382423 7.563904 1.545214 0.000000 8.934764 4.406432 6.890495 5.203563 1.545251 2.580436 0.000000 5.022701 7.864520 10.698597 8.967654 2.579929 1.545037 3.962527 0.000000 10.178311 2.875628 5.767397 4.476623 2.575733 3.959538 1.544538 5.155655 0.000000 3.832122 9.291037 11.911402 10.032520 3.962071 2.579362 5.159798 1.545498 6.501946 0.000000 11.486555 2.450867 4.512504 3.206745 3.944902 5.141157 2.560732 6.487602 1.539104 7.720517 0.000000 2.447389 10.416100 13.225815 11.424149 5.155237 3.959759 6.502679 2.575321 7.730946 1.547891 9.047738 0.000000 12.750618 1.256710 3.541907 3.090428 5.148154 6.486322 3.937736 7.727967 2.572943 9.051983 1.521640 10.303272 0.000000 1.469145 11.787290 14.424839 12.512940 6.471215 5.124913 7.705348 3.928452 9.031433 2.545550 10.266067 1.526135 11.589859 0.000000 14.092258 2.434117 2.398706 2.479458 6.521151 7.751906 5.172070 9.084118 3.985474 10.330993 2.612626 11.650660 1.549872 12.876389 0.000000 14.413468 3.420050 1.389848 1.255091 6.979193 8.107916 5.605889 9.472330 4.587119 10.646636 3.241350 11.998172 2.548676 13.167719 1.525334 0.000000 16.226392 5.359820 1.500758 2.757763 9.004138 10.090954 7.726103 11.400858 6.746222 12.540621 5.565428 13.858790 4.809331 15.001076 3.794508 2.453262 0.000000 17.597851 6.226235 2.426397 4.245185 10.326027 11.482644 9.091080 12.751948 7.999033 13.941278 6.849341 15.223375 5.884250 16.404223 4.808140 3.719236 1.524261 0.000000 7.679028 5.287880 8.573903 7.176861 1.109931 2.180781 2.179555 2.803838 2.809675 4.250750 4.235916 5.268055 5.277942 6.651837 6.719417 7.389272 9.514677 10.771119 0.000000 7.686829 5.300888 8.133074 6.633270 1.109908 2.180428 2.179403 2.814906 2.795184 4.251371 4.232099 5.277932 5.268185 6.652886 6.684008 7.013783 8.847725 10.120523 1.775568 0.000000 6.553939 7.090518 9.239054 7.274745 2.179627 1.110137 2.814158 2.180368 4.246829 2.803544 5.262795 4.248901 6.660390 5.239218 7.818880 7.969099 9.798951 11.229559 3.095653 2.530157 0.000000 6.557776 7.076440 9.618699 7.760243 2.180619 1.110306 2.804077 2.179954 4.250328 2.812381 5.255105 4.250386 6.659855 5.248406 7.838294 8.289657 10.394016 11.809182 2.541575 3.096155 1.776461 0.000000 9.063251 4.853512 6.699303 4.774476 2.179785 2.801141 1.110072 4.248811 2.181941 5.269668 2.794696 6.680283 4.221991 7.776907 5.272578 5.405741 7.347176 8.777305 3.094843 2.540933 2.577464 3.111674 0.000000 9.067276 4.818729 7.217171 5.500256 2.178462 2.813586 1.110668 4.248766 2.183686 5.282058 2.788623 6.682130 4.217840 7.789034 5.304829 5.875578 8.129477 9.509583 2.527180 3.094011 3.150499 2.579697 1.776534 0.000000 5.139025 7.842178 10.993209 9.401550 2.814333 2.180323 4.250749 1.109715 5.280151 2.179874 6.669359 2.797897 7.817787 4.217755 9.228521 9.780156 11.811788 13.119441 2.581285 3.150303 3.095870 2.531325 4.783503 4.432860 0.000000 5.143221 7.842980 10.654951 9.000052 2.804521 2.180278 4.251653 1.109752 5.267853 2.179803 6.668111 2.804029 7.808842 4.217921 9.204091 9.503202 11.285014 12.592567 3.116627 2.582639 2.539862 3.095625 4.451582 4.784423 1.775758 0.000000 10.248818 2.835899 5.667347 4.511015 2.817843 4.253833 2.184480 5.286686 1.107295 6.687918 2.171438 7.821453 2.808677 9.168086 4.242867 4.629334 6.523513 7.721394 3.152712 2.580995 4.436965 4.789556 2.537561 3.100696 5.480399 5.163632 0.000000 10.244295 2.772888 6.277207 5.282191 2.808369 4.258365 2.186804 5.278386 1.107029 6.692358 2.174841 7.814874 2.808576 9.172333 4.293096 5.178677 7.398633 8.548517 2.586600 3.111887 4.790320 4.464075 3.100780 2.552171 5.167853 5.440836 1.766609 0.000000 4.135363 9.496799 12.094508 10.175495 4.249096 2.802995 5.271940 2.179135 6.681803 1.110198 7.794301 2.186959 9.175867 2.782495 10.393654 10.781475 12.780493 14.206830 4.449275 4.784828 3.117738 2.578389 5.434803 5.158072 2.536620 3.094452 7.039543 6.826412 0.000000 4.132851 9.500998 11.793993 9.813074 4.246042 2.808591 5.278650 2.178626 6.676620 1.110107 7.799293 2.187052 9.173333 2.777171 10.378069 10.537480 12.301626 13.727601 4.781543 4.433211 2.574975 3.141858 5.152424 5.470388 3.094099 2.530538 6.799149 7.038718 1.777036 0.000000 11.625727 3.184342 4.185869 2.418215 4.271914 5.290757 2.822252 6.705193 2.207226 7.830854 1.110282 9.215194 2.135961 10.356866 2.767726 2.846519 5.002998 6.404624 4.805311 4.474407 5.176668 5.452354 2.599219 3.129607 7.057533 6.841340 2.566879 3.112730 7.936248 7.751607 0.000000 11.606893 3.124715 4.987894 3.666834 4.249633 5.280109 2.809787 6.683179 2.191993 7.820478 1.112372 9.194520 2.137144 10.346543 2.854658 3.680906 6.106267 7.386988 4.438782 4.782893 5.468946 5.157078 3.139107 2.577469 6.802330 7.036065 3.100618 2.549226 7.735466 7.948737 1.759259 0.000000 2.674785 10.410669 13.202460 11.461536 5.281851 4.258182 6.693591 2.813785 7.817145 2.187794 9.189059 1.106963 10.375126 2.158013 11.755634 12.034335 13.775899 15.102382 5.450248 5.169300 4.455017 4.793337 6.822447 7.044669 3.129266 2.586682 7.750277 7.935582 3.103405 2.545433 9.326220 9.464499 0.000000 2.673221 10.413869 13.477203 11.777834 5.290226 4.258229 6.693005 2.819742 7.827574 2.187987 9.189928 1.106946 10.383332 2.157900 11.774735 12.253686 14.210580 15.545156 5.167891 5.481144 4.791924 4.446032 7.042130 6.808351 2.586625 3.148321 7.968982 7.754408 2.540915 3.103523 9.484822 9.290242 1.780384 0.000000 2.075210 12.015364 14.396324 12.409077 6.711568 5.312492 7.855195 4.273256 9.223480 2.840238 10.395737 2.195121 11.752128 1.106507 12.984683 13.149948 14.868971 16.288417 7.061236 6.825488 5.192193 5.506560 7.769651 7.992234 4.802628 4.452124 9.309637 9.490642 3.180413 2.617304 10.368859 10.517748 2.521671 3.096386 0.000000 2.075132 12.016997 14.651613 12.705249 6.717040 5.311024 7.853132 4.276288 9.231125 2.839049 10.394941 2.195157 11.758071 1.106598 13.000698 13.352916 15.278126 16.705548 6.840685 7.067859 5.487414 5.199667 7.964987 7.779191 4.461171 4.805744 9.494573 9.335747 2.621514 3.170097 10.512598 10.356654 3.096597 2.522598 1.812588 0.000000 14.133434 3.203953 3.094137 2.806907 6.665293 7.774480 5.229035 9.173600 4.250778 10.336028 2.768120 11.710246 2.174204 12.871066 1.106756 2.134242 4.399046 5.447116 6.848055 6.998016 7.852908 7.706359 5.339898 5.132704 9.305611 9.420932 4.750253 4.531295 10.282219 10.393701 2.922406 2.568772 11.915810 11.823163 12.991412 12.903215 0.000000 14.918023 2.552929 2.402656 3.338029 7.317687 8.626829 6.056313 9.896257 4.745268 11.200862 3.521087 12.471014 2.176432 13.743029 1.099681 2.161273 3.903150 4.591857 7.407730 7.433835 8.761425 8.729903 6.249158 6.203023 9.964957 9.983411 4.921745 4.871057 11.279155 11.300932 3.810105 3.753898 12.551348 12.537574 13.893415 13.879254 1.805284 0.000000 16.342542 5.975880 2.122963 2.683026 9.229412 10.197898 7.872898 11.574386 7.053594 12.621999 5.776821 13.998383 5.229387 15.065300 4.108411 2.697645 1.104899 2.202560 9.800317 9.160912 9.838800 10.423633 7.405001 8.177494 12.036348 11.528554 6.948681 7.774650 12.798780 12.329713 5.091874 6.179651 13.972695 14.392953 14.891254 15.291535 4.463645 4.378866 0.000000 15.585672 5.294877 2.120881 2.712980 8.534014 9.596701 7.354883 10.845600 6.430838 11.975367 5.428408 13.251376 4.809262 14.391009 4.112860 2.712432 1.104803 2.201189 9.112544 8.268953 9.247159 9.998700 6.901906 7.884514 11.311439 10.646117 6.061737 7.163032 12.294272 11.690920 4.784343 6.122616 13.101013 13.647818 14.219372 14.732110 4.831722 4.359300 1.790408 0.000000 17.561563 5.918972 2.677441 4.674107 10.269841 11.513258 9.131342 12.705306 7.927429 13.965511 6.905685 15.182614 5.801586 16.423873 4.895862 4.000489 2.177768 1.103121 10.648719 9.989648 11.324728 11.901975 8.903119 9.623649 13.019522 12.484915 7.553285 8.391666 14.284041 13.803453 6.584024 7.535335 15.010873 15.460513 16.348665 16.768418 5.690387 4.529090 3.115509 2.549080 0.000000 18.239745 6.539288 2.682594 4.659749 10.858140 12.022408 9.557186 13.336186 8.444278 14.527087 7.186805 15.842029 6.158525 17.020972 4.896595 3.994183 2.178785 1.103284 11.246712 10.742849 11.815905 12.264815 9.301879 9.869074 13.657649 13.248499 8.285393 8.923496 14.724011 14.351519 6.814379 7.586073 15.780387 16.125532 16.939212 17.265336 5.386028 4.552563 2.550470 3.115340 1.789833 0.000000 18.134878 7.194182 3.399479 4.889400 11.025394 12.120155 9.812084 13.379025 8.801085 14.519893 7.688526 15.798220 6.828400 16.940226 5.798010 4.582189 2.163249 1.105246 11.541707 10.771499 11.784841 12.482462 9.403336 10.267351 13.812379 13.178267 8.468720 9.422285 14.818265 14.234979 7.139852 8.254049 15.640972 16.179391 16.760999 17.271901 6.408013 5.662205 2.553333 2.550102 1.790538 1.790499 0.000000 C14H25FO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1464031999999 AuxInfo=1/0/N:18,17,6,5,8,7,10,9,12,11,14,15,13,16,1,2,4,3/CRV:13.3,14.3,16.1,17.1/rA:43FO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s13;s3s4s15;s3;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2529316 0.0645585 0.0629473 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= 12561 NPrTT= 62581 LenC2= 9038 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -872.446832160939 -872.595918883587 -0.149086722648 -872.708218767336 -0.112299883749 -871.962165957484 0.746052809852 -872.851062092874 -0.888896135389 -872.907277293572 -0.056215200699 -872.911656138203 -0.004378844631 -872.911878156990 -0.000222018788 -872.911897827589 -0.000019670598 -872.911806687854 0.000091139735 -872.911806410086 0.000000277768 -872.911806832086 -0.000000422000 -872.911806855932 -0.000000023846 -872.911806867802 -0.000000011870 -872.911806869063 -0.000000001261 -872.911806869177 -0.000000000114 -872.911806869176 0.000000000001 -872.911806869 17 8.685585382705e+02 -4.451151706470e+03 1.504216675985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207839. IVT= 181864 IEndB= 181864 NGot= 2818572288 MDV= 2465527530 LenX= 2465527530 LenY= 2465474189 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038649. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.68D+02 4.34D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 6.40D+01 3.10D+00. 129 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.07D-01 3.38D-02. 128 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.14D-05 6.01D-04. 58 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.49D-09 5.83D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.83D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.89D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 578 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.109 6.188 143.276 -4.358 5.630 134.199 264.436 0.820 255.001 -8.399 25.252 242.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.100S 2017-04-16T20:38:06.000+02:00 -24.23117 -18.81680 -18.77170 -18.76634 -10.04324 -10.00183 -9.96483 -9.96408 -9.92791 -9.90614 -9.90208 -9.90028 -9.89881 -9.89311 -9.89167 -9.89076 -9.89047 -9.88886 -1.04767 -1.01840 -0.96239 -0.94047 -0.74022 -0.73473 -0.72392 -0.70511 -0.69057 -0.65984 -0.61814 -0.58970 -0.56826 -0.53703 -0.52343 -0.51729 -0.51483 -0.48133 -0.46096 -0.44766 -0.44296 -0.43256 -0.42447 -0.41763 -0.41280 -0.40866 -0.39342 -0.39096 -0.38458 -0.37638 -0.36565 -0.36350 -0.35792 -0.35477 -0.34953 -0.34278 -0.32743 -0.32622 -0.32382 -0.31638 -0.31232 -0.30802 -0.29596 -0.29326 -0.28330 -0.28257 -0.28134 -0.27622 -0.27073 -0.26737 -0.26004 -0.23857 -0.20955 -0.07757 -0.05218 0.03657 0.04280 0.07603 0.08068 0.08102 0.08568 0.08949 0.09918 0.10399 0.11234 0.12280 0.12659 0.13165 0.13467 0.14208 0.14708 0.14987 0.15223 0.15522 0.15769 0.16099 0.16556 0.16763 0.17389 0.17806 0.18273 0.18305 0.18799 0.18949 0.19130 0.19321 0.20170 0.20449 0.21659 0.22118 0.22888 0.23259 0.23376 0.24009 0.24827 0.25239 0.25618 0.26347 0.26730 0.27174 0.27554 0.28490 0.29074 0.29485 0.30024 0.30487 0.30995 0.31835 0.32127 0.32682 0.33780 0.35211 0.35511 0.36313 0.37015 0.37574 0.38042 0.39479 0.40387 0.41408 0.42108 0.43583 0.44852 0.45441 0.45927 0.46948 0.47005 0.47788 0.48731 0.49610 0.50590 0.51107 0.51713 0.53212 0.53896 0.55101 0.58276 0.58979 0.65321 0.68732 0.69569 0.70959 0.76463 0.78713 0.79072 0.82193 0.83719 0.84465 0.84999 0.85669 0.86352 0.88795 0.90039 0.90670 0.92690 0.93555 0.95074 0.95981 0.97001 0.97127 0.97625 0.98592 0.99628 1.00441 1.01354 1.02353 1.04019 1.04300 1.05649 1.06974 1.07523 1.09074 1.09751 1.11405 1.12967 1.13636 1.14727 1.15941 1.16449 1.17047 1.17277 1.20075 1.22423 1.25098 1.27185 1.30549 1.34043 1.36681 1.45431 1.54726 1.61452 1.67976 1.71044 1.87126 22.36174 22.46256 22.48015 22.49143 22.53137 22.56630 22.59963 22.60619 22.62318 22.63168 22.65569 22.67684 22.68651 22.68969 41.48677 41.51785 41.53467 52.96594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246506 -0.191541 -0.253052 -0.249824 -0.385762 -0.381658 -0.372613 -0.372397 -0.378445 -0.382406 -0.512180 -0.398794 0.199479 -0.215846 -0.605595 0.273988 -0.231189 -0.670487 0.196300 0.197635 0.194309 0.192854 0.196335 0.187661 0.197270 0.197591 0.215080 0.216136 0.194528 0.194815 0.287232 0.227968 0.216547 0.216553 0.193813 0.193546 0.241082 0.275550 0.230247 0.232646 0.235027 0.230816 0.213289 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 F O O O C C C C C C C C C C C C C C -0.246506 -0.191541 -0.253052 -0.249824 0.008173 0.005505 0.011383 0.022463 0.052770 0.006937 0.003020 0.034307 0.199479 0.171513 -0.088962 0.273988 0.231703 0.008645 0.00000 -1.58605140e+00 -5.63843400e-01 -1.03504140e+00 2.17108657e+02 6.18811620e+00 1.43275957e+02 -4.35780898e+00 5.63045282e+00 1.34199030e+02 -4.3955 -3.9098 -0.0012 -0.0009 0.0011 2.1373 11.3573 16.8035 25.8329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3152 15.8050 25.7515 31.2470 36.3401 51.8974 56.1044 66.7659 76.5954 88.8777 107.6512 113.0195 129.8372 138.2775 145.5975 155.2766 156.7765 173.1546 211.3344 252.6949 256.8367 302.7052 343.7241 360.0018 397.0831 423.5618 463.7232 475.7653 495.7372 546.9113 621.8121 694.7766 721.1513 728.2351 748.2755 777.6135 794.9741 799.3722 816.2198 834.4744 873.5751 906.1653 928.0389 933.0291 949.5282 991.4599 1000.8110 1011.8039 1020.0185 1037.5454 1051.7616 1063.8522 1079.7281 1081.6276 1083.4949 1100.0822 1108.1808 1114.9514 1132.7074 1134.6412 1147.9518 1190.8400 1205.0187 1210.4366 1229.7752 1246.6652 1249.0688 1259.1323 1272.6950 1278.2143 1283.1162 1283.4530 1286.4893 1295.6501 1296.7831 1315.4968 1343.2560 1356.0677 1357.0662 1358.6533 1364.5725 1383.8362 1401.1018 1430.2103 1438.2201 1460.6480 1461.9629 1463.0915 1464.9147 1469.3201 1471.3411 1473.2166 1476.9463 1484.5782 1485.9486 1489.7265 1617.9829 1640.0977 2950.2611 2951.3974 2952.1579 2954.5399 2959.1407 2966.2598 2985.4988 2990.7934 2991.7793 2992.2884 2996.7512 2997.5415 3000.1706 3001.7417 3012.5327 3013.1049 3020.2231 3036.7675 3047.6285 3054.4409 3072.1217 3078.0408 3094.2736 3110.1571 3122.1210 4.7650 3.7475 3.1971 2.7591 4.4706 2.6587 4.0732 2.0866 3.7152 4.2263 2.0011 2.6801 3.0836 3.2983 1.9483 2.3922 4.2734 2.3964 3.6693 1.7817 2.6225 5.9975 3.8166 3.4509 2.9383 3.3006 3.1528 3.1269 3.1981 4.3071 3.9329 2.2445 1.0868 1.1908 1.2762 1.3628 2.4282 1.1368 1.7193 2.4378 1.4747 2.1955 7.9532 3.2903 1.3441 4.6720 4.8666 1.1710 2.2762 3.7297 3.3839 2.3800 2.2809 2.1103 2.3948 1.5550 3.5812 2.2511 3.0052 1.4804 1.3136 1.6102 1.3860 1.3796 1.4092 1.3175 1.1476 1.2990 1.2461 1.2064 1.1041 1.3536 1.1332 1.1098 1.1109 1.3853 1.4601 1.4011 1.6999 1.5552 1.7449 1.3121 1.2604 1.0916 1.0962 1.0748 1.0736 1.0400 1.0723 1.0864 1.0882 1.0646 1.0959 1.0992 1.0659 1.1000 9.4778 8.4313 1.0601 1.0598 1.0606 1.0589 1.0596 1.0588 1.0966 1.0617 1.0969 1.0595 1.0941 1.0360 1.0561 1.1015 1.0584 1.0632 1.1043 1.1046 1.1052 1.1034 1.1068 1.1102 1.0985 1.1028 1.0986 0.0004 0.0006 0.0012 0.0016 0.0035 0.0042 0.0076 0.0055 0.0128 0.0197 0.0137 0.0202 0.0306 0.0372 0.0243 0.0340 0.0619 0.0423 0.0966 0.0670 0.1019 0.3238 0.2657 0.2635 0.2730 0.3489 0.3995 0.4170 0.4631 0.7591 0.8959 0.6383 0.3330 0.3721 0.4210 0.4855 0.9041 0.4280 0.6749 1.0002 0.6631 1.0622 4.0357 1.6876 0.7140 2.7058 2.8720 0.7063 1.3953 2.3656 2.2055 1.5871 1.5667 1.4546 1.6564 1.1088 2.5912 1.6487 2.2718 1.1229 1.0199 1.3453 1.1858 1.1910 1.2557 1.2065 1.0549 1.2134 1.1892 1.1614 1.0710 1.3137 1.1050 1.0977 1.1006 1.4125 1.5522 1.5180 1.8444 1.6914 1.9143 1.4804 1.4578 1.3155 1.3359 1.3511 1.3520 1.3117 1.3557 1.3819 1.3879 1.3613 1.4085 1.4273 1.3867 1.4383 14.6186 13.3624 5.4366 5.4389 5.4459 5.4463 5.4665 5.4888 5.7590 5.5956 5.7849 5.5892 5.7892 5.4845 5.6005 5.8475 5.6592 5.6871 5.9352 6.0017 6.0480 6.0650 6.1543 6.1970 6.1968 6.2849 6.3094 0.1852 0.8209 3.2085 0.1276 1.3674 0.7794 1.0744 0.8559 3.9147 3.7286 0.0253 1.5537 1.9994 0.9191 0.0278 2.4116 0.7713 3.4351 6.9289 4.8168 9.9259 1.5101 8.8377 6.7145 0.4949 1.6295 2.3974 2.3770 10.7206 7.6961 8.1101 4.3784 14.2009 0.9019 5.0412 2.3996 4.5943 5.0140 5.6827 1.3691 4.5899 18.3645 65.4039 3.2431 1.7755 0.5122 15.8970 0.3638 62.9686 9.3150 5.8704 46.5906 9.4389 1.8653 69.8094 7.9192 29.8925 3.4033 388.8953 11.8591 1.1071 11.7462 68.3213 16.4143 9.8233 11.4936 0.0631 6.3938 65.6936 70.9735 6.1524 15.1936 20.5750 0.1805 1.2207 6.6742 13.2529 2.7724 0.2334 4.6748 24.2965 16.3140 22.1117 24.0875 32.6207 0.0955 0.4441 12.2430 0.2225 0.8376 0.0076 4.7274 2.5443 4.8032 15.0292 27.4878 241.6421 69.6253 2.1157 2.8276 8.7522 7.3807 3.6867 131.1030 1.5271 32.0956 0.7111 3.2558 1.6478 20.2566 89.0877 4.9343 14.9675 4.9396 0.0927 68.8371 15.5560 101.5403 7.3823 100.3737 27.0025 41.3789 2.9624 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.17 -0.08 0.04 -0.06 0.03 -0.07 0.07 -0.05 -0.06 -0.03 0.09 0.03 -0.08 0.03 0.03 -0.09 0.04 0.02 -0.13 0.06 0.04 -0.02 0.00 0.03 -0.10 0.05 0.04 -0.02 0.01 0.02 -0.12 0.06 0.05 0.07 -0.04 0.03 -0.07 0.03 0.06 0.08 -0.03 0.03 -0.02 0.02 -0.04 0.00 0.03 -0.15 0.10 -0.06 -0.18 0.17 -0.16 0.01 -0.08 -0.01 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