Gaussian 09 GINC-KIMIK2076 CBGUSER 000186443 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.1669999999998 0 1 AuxInfo=1/0/N:12,9,22,21,20,19,10,14,11,8,13,18,16,17,23,15,2,4,5,6,7,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OO1O1OO1OO1CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s2s10;s13;s1s3;s15;s4s5s14;s16;s16;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s19;s20;s21;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17003.inp" -scrdir="/scratch/" chk=000186443.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 16 18 18 19 19 20 20 21 21 22 11 15 13 15 17 40 17 23 41 23 9 10 11 24 12 25 26 13 27 28 29 30 31 32 33 14 17 34 35 16 18 19 20 23 21 36 22 37 22 38 39 1.4648 1.3624 1.2081 1.2142 1.3764 0.9959 1.2096 1.3766 1.0001 1.2056 1.5401 1.5375 1.5352 1.1247 1.5252 1.1086 1.1113 1.5054 1.1163 1.1119 1.108 1.1049 1.0964 1.0956 1.1004 1.5242 1.4858 1.1173 1.127 1.4913 1.4037 1.4046 1.4006 1.4947 1.397 1.095 1.3988 1.0919 1.3979 1.0909 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 23 9 9 9 10 10 11 8 8 8 12 12 25 8 8 8 13 13 27 1 1 1 8 8 29 9 9 9 31 31 32 2 2 10 13 13 13 17 17 34 1 1 3 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 6 6 7 1 4 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 40 41 10 11 24 11 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 10 14 14 17 34 35 34 35 35 3 16 16 18 19 19 5 14 14 20 23 23 21 36 36 22 37 37 22 38 38 21 39 39 7 18 18 119.9213 112.5934 112.2444 109.5543 112.5438 108.9312 111.484 108.0275 106.1213 113.0848 109.0505 109.1025 109.5869 109.7973 105.9681 112.7218 110.8828 110.2277 108.1973 110.599 103.8339 112.3328 99.9958 108.8756 112.0938 112.5732 110.2602 111.9726 111.3673 111.7163 106.7698 107.3148 107.4215 124.3197 119.8825 115.7684 114.6736 110.0038 107.384 110.5877 110.0651 103.4903 122.8624 110.5565 126.5504 124.0787 116.4442 119.475 119.6349 109.6402 130.7249 120.2079 122.5048 117.2868 120.2408 119.3414 120.4175 119.8965 120.1206 119.9828 120.0319 119.8456 120.1224 120.1461 119.7521 120.1017 120.361 109.482 130.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 40 40 41 41 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 2 2 2 10 10 10 13 13 34 34 35 35 1 1 3 3 15 15 19 19 15 15 18 18 16 16 23 23 16 16 20 20 16 16 36 36 18 18 37 37 19 19 38 38 1 1 1 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 15 15 17 17 23 23 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 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 8 29 30 3 16 5 14 7 18 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 2 14 17 34 35 17 34 35 4 5 4 5 4 5 18 19 18 19 20 23 20 23 21 36 21 36 22 37 22 37 6 7 6 7 22 38 22 38 21 39 21 39 20 39 20 39 -88.534 152.4342 36.8483 2.313 -175.7923 0.1176 -179.8694 -5.1375 178.6575 177.8494 55.6606 -59.6544 -57.522 -179.7108 64.9741 59.8788 -62.31 -177.6251 -175.2006 -53.7252 60.6883 59.5575 -178.9672 -64.5536 -56.6679 64.8074 179.221 -46.8171 64.854 -170.1525 76.7445 -171.5844 -46.5909 -165.8712 -54.2001 70.7934 -48.9087 -168.3771 71.4986 72.9796 -46.4888 -166.6131 -171.0168 69.5148 -50.6095 25.6899 -152.3305 -97.2973 84.6823 149.5962 -28.4242 132.2325 6.8484 -105.1211 -49.6531 -175.0372 72.9933 -168.152 11.863 -43.0738 136.9412 70.6608 -109.3242 -20.9672 158.5119 161.0139 -19.507 179.0421 -0.6831 -0.4221 179.8527 -179.109 1.1036 0.3954 -179.392 0.1051 -179.8437 179.8443 -0.1045 -83.4167 100.8603 96.8505 -78.8725 -0.0511 179.9784 179.7341 -0.2365 0.2428 -179.8744 -179.8083 0.0745 -0.2699 179.8476 179.7005 -0.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13242 LenP2D= 41700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 84 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00131 0.00276 0.00290 0.00329 0.00410 0.00491 0.00796 0.00965 0.01420 0.01813 0.01896 0.01995 0.02000 0.02051 0.02090 0.02099 0.02114 0.02161 0.02319 0.02769 0.03248 0.03357 0.03529 0.03882 0.04216 0.04488 0.04611 0.04804 0.04974 0.05149 0.05175 0.05361 0.05511 0.05609 0.05801 0.06527 0.06797 0.07627 0.08492 0.09552 0.10335 0.11587 0.11832 0.13224 0.13454 0.14536 0.14954 0.15389 0.15758 0.15957 0.15972 0.16001 0.16018 0.16121 0.16196 0.16951 0.20196 0.21099 0.21589 0.21964 0.22477 0.22725 0.23574 0.24068 0.24297 0.24590 0.24849 0.25126 0.25419 0.25769 0.25929 0.26563 0.27094 0.28560 0.29548 0.29787 0.30564 0.30665 0.30991 0.31193 0.31819 0.32054 0.32126 0.32275 0.32475 0.32683 0.32781 0.32939 0.33199 0.33875 0.33954 0.34047 0.34213 0.34250 0.34607 0.34665 0.34724 0.35121 0.36135 0.39563 0.41637 0.43469 0.45141 0.45680 0.46515 0.47423 0.48303 0.48377 0.49451 0.50453 0.53166 0.54602 0.82186 0.94545 0.98570 1.00788 RFO step: Lambda=-1.14742280D-08. 1 2 0.00062613 0.00000026 0.00000020 0.00000003 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 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 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 2.84573 2.62225 2.38065 2.37591 2.64883 1.88280 2.36481 2.65104 1.88120 2.36594 2.93163 2.92420 2.90993 2.09926 2.91864 2.09478 2.09277 2.88487 2.09686 2.08783 2.08056 2.08433 2.09089 2.08804 2.08800 2.89483 2.86522 2.08494 2.09837 2.83698 2.69053 2.67697 2.67859 2.82166 2.66669 2.06827 2.66467 2.06849 2.67120 2.06915 2.06885 2.05198 1.90430 1.90588 1.94637 1.97638 1.89242 1.94210 1.87409 1.82489 1.99388 1.88535 1.90793 1.90243 1.90506 1.86482 1.98092 1.92177 1.94589 1.85510 1.91813 1.83415 1.95914 1.79976 1.89304 1.94763 1.93564 1.92375 1.93951 1.93272 1.95284 1.88110 1.88501 1.86955 2.13109 2.08693 2.06464 2.02249 1.91150 1.86180 1.90673 1.89110 1.86334 2.16585 1.94786 2.16463 2.17522 2.02397 2.08197 2.12370 1.92010 2.23938 2.08704 2.16740 2.02651 2.10664 2.07087 2.10553 2.10593 2.06608 2.11103 2.09322 2.09078 2.09912 2.08988 2.09314 2.10004 2.12787 1.95799 2.19391 -1.74943 2.43522 0.39541 0.05888 -2.98060 0.00844 -3.13678 -0.06373 -3.12133 2.97710 0.85711 -1.16592 -1.09957 3.06362 1.04059 0.91728 -1.20272 3.05744 -2.90641 -0.82937 1.19935 1.15162 -3.05453 -1.02580 -0.83561 1.24143 -3.01303 -1.05255 0.95792 3.11001 1.15622 -3.11650 -0.96441 -3.10917 -1.09870 1.05339 -0.96417 -3.05430 1.14451 1.14638 -0.94375 -3.02812 -3.10589 1.08716 -0.99721 0.40196 -2.70491 -1.71292 1.46340 2.59425 -0.51261 2.28469 0.11862 -1.89179 -0.89072 -3.05680 1.21597 -2.93962 0.19804 -0.77107 2.36659 1.25272 -1.89280 -0.78900 2.28361 2.45462 -0.75596 3.00840 -0.20789 -0.06208 3.00482 -3.03396 0.08957 0.04256 -3.11710 0.03476 -3.12486 -3.03803 0.08554 -0.58029 2.64910 2.48897 -0.56483 0.00513 3.13457 -3.11804 0.01140 0.01307 3.13820 -3.11003 0.01510 -0.03311 3.12501 3.12070 -0.00437 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00009 0.00003 0.00007 0.00009 0.00000 -0.00001 -0.00039 -0.00036 -0.00039 -0.00043 -0.00040 -0.00044 -0.00040 -0.00037 -0.00040 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00009 -0.00008 -0.00003 -0.00004 -0.00004 -0.00020 -0.00017 -0.00023 -0.00024 -0.00020 -0.00027 -0.00020 -0.00016 -0.00023 -0.00009 0.00001 -0.00007 0.00003 -0.00007 0.00004 0.00023 0.00013 0.00013 0.00013 0.00002 0.00003 0.00083 0.00085 0.00092 0.00094 0.00093 0.00095 -0.00002 -0.00006 0.00009 0.00006 -0.00018 -0.00011 -0.00014 -0.00007 0.00010 0.00006 0.00007 0.00002 0.00014 0.00004 0.00008 -0.00002 -0.00014 -0.00015 -0.00008 -0.00009 0.00001 -0.00003 0.00005 0.00001 -0.00006 -0.00008 0.00004 0.00002 -0.00002 0.00001 0.00003 0.00005 0.00000 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00006 -0.00008 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00009 0.00000 -0.00007 0.00006 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00008 0.00000 -0.00007 -0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00017 0.00024 0.00020 -0.00003 0.00007 -0.00001 -0.00006 -0.00009 -0.00002 -0.00064 -0.00061 -0.00064 -0.00064 -0.00060 -0.00064 -0.00069 -0.00065 -0.00069 -0.00008 -0.00005 -0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00022 -0.00026 -0.00024 -0.00023 -0.00028 -0.00026 -0.00023 -0.00028 -0.00026 -0.00084 -0.00085 -0.00087 -0.00083 -0.00083 -0.00085 -0.00081 -0.00081 -0.00083 -0.00042 -0.00037 -0.00047 -0.00042 -0.00039 -0.00034 0.00068 0.00064 0.00072 0.00064 0.00059 0.00067 -0.00041 -0.00046 -0.00036 -0.00041 -0.00039 -0.00044 0.00050 0.00044 0.00060 0.00054 -0.00023 -0.00019 -0.00017 -0.00013 0.00013 0.00006 0.00007 0.00000 0.00016 0.00008 0.00012 0.00004 -0.00060 -0.00052 -0.00055 -0.00047 0.00004 0.00001 0.00011 0.00008 -0.00005 -0.00007 0.00003 0.00001 -0.00006 -0.00003 -0.00003 0.00000 2.84573 2.62230 2.38067 2.37591 2.64881 1.88281 2.36483 2.65101 1.88122 2.36593 2.93169 2.92412 2.90994 2.09926 2.91864 2.09478 2.09278 2.88485 2.09687 2.08784 2.08056 2.08432 2.09086 2.08805 2.08801 2.89481 2.86520 2.08495 2.09839 2.83693 2.69054 2.67695 2.67858 2.82172 2.66669 2.06827 2.66468 2.06848 2.67120 2.06915 2.06885 2.05203 1.90427 1.90598 1.94637 1.97631 1.89248 1.94214 1.87410 1.82484 1.99389 1.88539 1.90788 1.90238 1.90509 1.86485 1.98095 1.92180 1.94592 1.85509 1.91810 1.83409 1.95910 1.79977 1.89306 1.94759 1.93568 1.92377 1.93949 1.93272 1.95289 1.88111 1.88497 1.86955 2.13112 2.08689 2.06466 2.02257 1.91150 1.86172 1.90672 1.89113 1.86331 2.16588 1.94781 2.16464 2.17517 2.02401 2.08198 2.12370 1.92010 2.23938 2.08703 2.16736 2.02656 2.10663 2.07087 2.10554 2.10592 2.06609 2.11103 2.09322 2.09077 2.09913 2.08989 2.09314 2.10004 2.12788 1.95799 2.19390 -1.74926 2.43546 0.39561 0.05885 -2.98053 0.00842 -3.13684 -0.06382 -3.12135 2.97646 0.85650 -1.16656 -1.10021 3.06301 1.03995 0.91659 -1.20337 3.05675 -2.90649 -0.82942 1.19927 1.15160 -3.05452 -1.02583 -0.83560 1.24146 -3.01303 -1.05277 0.95765 3.10977 1.15599 -3.11678 -0.96466 -3.10940 -1.09898 1.05313 -0.96501 -3.05515 1.14365 1.14555 -0.94458 -3.02897 -3.10670 1.08635 -0.99804 0.40154 -2.70528 -1.71339 1.46297 2.59386 -0.51295 2.28538 0.11925 -1.89108 -0.89009 -3.05621 1.21665 -2.94003 0.19758 -0.77144 2.36618 1.25233 -1.89324 -0.78850 2.28405 2.45523 -0.75541 3.00816 -0.20807 -0.06225 3.00470 -3.03382 0.08964 0.04263 -3.11709 0.03492 -3.12477 -3.03791 0.08558 -0.58088 2.64858 2.48842 -0.56530 0.00518 3.13458 -3.11792 0.01148 0.01302 3.13813 -3.11000 0.01511 -0.03317 3.12498 3.12067 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003427 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.994869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 16 18 18 19 19 20 20 21 21 22 11 15 13 15 17 40 17 23 41 23 9 10 11 24 12 25 26 13 27 28 29 30 31 32 33 14 17 34 35 16 18 19 20 23 21 36 22 37 22 38 39 1.5059 1.3876 1.2598 1.2573 1.4017 0.9963 1.2514 1.4029 0.9955 1.252 1.5514 1.5474 1.5399 1.1109 1.5445 1.1085 1.1074 1.5266 1.1096 1.1048 1.101 1.103 1.1065 1.1049 1.1049 1.5319 1.5162 1.1033 1.1104 1.5013 1.4238 1.4166 1.4174 1.4932 1.4112 1.0945 1.4101 1.0946 1.4135 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 23 9 9 9 10 10 11 8 8 8 12 12 25 8 8 8 13 13 27 1 1 1 8 8 29 9 9 9 31 31 32 2 2 10 13 13 13 17 17 34 1 1 3 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 6 6 7 1 4 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 40 41 10 11 24 11 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 10 14 14 17 34 35 34 35 35 3 16 16 18 19 19 5 14 14 20 23 23 21 36 36 22 37 37 22 38 38 21 39 39 7 18 18 117.5696 109.1082 109.1991 111.5187 113.2381 108.4275 111.274 107.3777 104.5583 114.2412 108.0227 109.3164 109.0013 109.1522 106.8461 113.4983 110.1095 111.4914 106.2893 109.9009 105.0889 112.2503 103.1186 108.4631 111.591 110.9043 110.2229 111.1255 110.737 111.8897 107.7789 108.003 107.1174 122.1027 119.5723 118.2954 115.8804 109.5209 106.673 109.2475 108.3521 106.7617 124.0942 111.6041 124.0239 124.6312 115.9648 119.2883 121.679 110.0137 128.3069 119.5784 124.1828 116.1107 120.7015 118.6523 120.6381 120.6609 118.3778 120.953 119.9325 119.793 120.2708 119.7415 119.9281 120.3236 121.918 112.1846 125.7017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 40 40 41 41 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 27 27 28 28 2 2 2 10 10 10 13 13 34 34 35 35 1 1 3 3 15 15 19 19 15 15 18 18 16 16 23 23 16 16 20 20 16 16 36 36 18 18 37 37 19 19 38 1 1 1 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 15 15 17 17 23 23 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 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 8 29 30 3 16 5 14 7 18 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 2 14 17 34 35 17 34 35 4 5 4 5 4 5 18 19 18 19 20 23 20 23 21 36 21 36 22 37 22 37 6 7 6 7 22 38 22 38 21 39 21 39 20 39 20 -100.2347 139.528 22.6554 3.3734 -170.776 0.4834 -179.724 -3.6512 -178.8392 170.5754 49.1088 -66.8023 -63.001 175.5324 59.6212 52.5561 -68.9106 175.1783 -166.5251 -47.5196 68.7179 65.9829 -175.0115 -58.7741 -47.8768 71.1288 -172.6338 -60.3066 54.8846 178.1904 66.2466 -178.5622 -55.2564 -178.1423 -62.9511 60.3547 -55.2428 -174.9986 65.5758 65.6827 -54.0731 -173.4987 -177.9544 62.2898 -57.1358 23.0304 -154.9798 -98.1433 83.8465 148.6397 -29.3704 130.9033 6.7962 -108.3918 -51.0347 -175.1418 69.6701 -168.428 11.3471 -44.1792 135.5959 71.7757 -108.4492 -45.2063 130.841 140.6395 -43.3132 172.3685 -11.9111 -3.5567 172.1637 -173.8328 5.1323 2.4384 -178.5965 1.9917 -179.0412 -174.0662 4.9009 -33.248 151.7822 142.6074 -32.3624 0.2941 179.5974 -178.6504 0.6529 0.7486 179.8056 -178.1917 0.8653 -1.897 179.0498 178.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 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2.390261 5.916871 2.438606 6.748498 6.358615 2.912687 3.697847 4.705183 5.157511 4.670064 3.790007 5.985064 5.192837 5.334700 1.501263 0.000000 5.535893 3.597973 4.336524 1.401701 1.251404 4.991728 7.305491 4.667818 5.591532 3.142036 5.339426 7.054539 2.583253 1.516209 5.051575 6.037432 0.000000 2.977726 6.826018 3.664619 7.384660 6.708532 2.404049 2.445180 5.140582 5.175253 5.152562 4.472393 5.959439 5.987129 6.180366 2.590423 1.423767 6.624999 0.000000 3.516410 6.658135 2.959233 7.323479 7.325999 4.259584 4.883250 5.861528 6.467290 5.798404 4.765796 7.215970 6.047921 6.005155 2.474413 1.416591 6.816015 2.450958 0.000000 4.293048 8.203188 4.862357 8.494352 7.953036 3.597174 2.928560 6.533656 6.478704 6.563826 5.798897 7.142614 7.368968 7.463052 3.863187 2.455325 7.856324 1.417450 2.817487 0.000000 4.688206 8.061087 4.355233 8.425808 8.466394 5.022850 5.140950 7.114429 7.550405 7.076545 6.032735 8.223858 7.412688 7.309166 3.789315 2.457506 8.004695 2.834213 1.411150 2.442134 0.000000 4.998528 8.747867 5.144258 8.971758 8.754725 4.761166 4.332256 7.400716 7.552755 7.406942 6.466630 8.185594 7.993430 7.961427 4.333238 2.839753 8.478868 2.456829 2.445419 1.410080 1.413537 0.000000 3.060208 6.694124 4.200816 7.224405 6.124033 1.402870 1.252001 4.628398 4.300895 4.634534 4.382243 5.164225 5.765762 6.100801 3.126357 2.577878 6.315890 1.493158 3.848636 2.470149 4.319913 3.782688 0.000000 3.435561 2.538762 4.316526 6.356104 4.921688 4.967717 6.364691 1.110878 2.174920 2.157634 2.113105 2.779170 2.698624 4.217876 4.297402 5.670973 5.022785 6.200443 6.732680 7.586143 8.027405 8.398221 5.730531 0.000000 4.036614 4.542726 5.423586 6.802423 4.760504 4.099225 5.138916 2.167860 1.108509 2.694034 3.513773 2.174643 4.062565 5.257003 4.999728 5.978728 5.413662 5.926717 7.319120 7.225728 8.402308 8.360809 4.897076 2.542551 0.000000 2.721025 4.955607 4.519442 6.981914 5.215341 2.772651 3.516504 2.183975 1.107449 2.855864 2.824089 2.175814 4.319270 5.356250 3.760302 4.475676 5.672602 4.267772 5.851137 5.520569 6.817925 6.676227 3.260452 3.089613 1.779541 0.000000 4.050996 2.980262 4.302927 4.473154 2.549708 3.919476 5.839959 2.192358 2.716116 1.109611 3.508848 4.140791 2.124154 3.036405 4.404202 5.580764 3.074209 5.887446 6.767128 7.273334 7.994395 8.217906 5.147024 2.570188 2.376761 3.092813 0.000000 2.766522 3.275292 2.808989 4.299434 2.943453 2.537502 4.672993 2.206322 2.901604 1.104832 2.809091 4.371323 2.167818 2.714227 2.796207 3.874919 3.049987 4.257316 5.053180 5.643308 6.258269 6.510679 3.743921 3.091776 3.129956 2.757595 1.757883 0.000000 2.057302 4.039532 3.708900 7.622705 6.513298 4.681916 5.462125 2.197971 2.817789 3.515834 1.100984 2.809977 4.109434 5.365561 3.227996 4.340793 6.412139 4.922682 5.239671 6.140852 6.406257 6.788869 4.849400 2.479968 3.843224 3.137523 4.362985 3.832341 0.000000 2.129865 2.670440 2.390004 6.169185 5.474174 4.595631 6.012489 2.190843 3.536877 2.769807 1.102981 4.146849 2.759075 3.834178 2.543538 3.980325 5.089336 4.943366 4.708248 6.243029 6.063245 6.719624 5.085560 2.453085 4.342823 3.838623 3.812815 3.100199 1.807838 0.000000 4.443825 5.085677 6.208394 8.657686 6.891125 5.806426 6.338439 2.838844 2.200330 4.222607 3.490586 1.106450 5.189626 6.663350 5.726725 6.773205 7.271259 6.899510 7.941167 8.122341 9.027770 9.102033 6.177203 2.562570 2.565554 3.104521 4.341553 4.869790 3.069323 4.298708 0.000000 4.577300 6.261675 6.637529 9.124059 7.189233 5.228422 5.233827 3.549624 2.194273 4.742726 4.179117 1.104945 6.038968 7.357256 5.885482 6.612656 7.742598 6.365121 7.893202 7.447452 8.792337 8.588833 5.396635 3.777531 2.483930 2.538209 4.759742 5.059425 3.835192 5.205518 1.786545 0.000000 3.367763 5.558891 5.520226 8.849080 7.240549 4.949602 5.061214 2.928882 2.208785 4.382724 2.910628 1.104923 5.473322 6.813967 4.752363 5.535964 7.513808 5.548786 6.668603 6.649535 7.616172 7.599564 4.960488 3.201191 3.107264 2.522449 4.803380 4.678674 2.266772 3.912069 1.789073 1.777764 0.000000 5.466495 2.526069 3.849748 2.533730 3.250097 5.992102 8.235193 4.714069 6.058236 3.544036 4.978342 7.298607 2.166436 1.103302 4.915255 6.118415 2.149202 7.087679 6.617805 8.337968 7.933584 8.715833 7.123268 4.793245 6.138421 6.334004 3.926053 3.773847 5.973896 4.314544 7.329489 8.198166 7.577663 0.000000 4.186037 3.029729 2.404223 2.734741 3.115740 4.453242 6.673715 4.119919 5.335207 2.927606 4.148745 6.658688 2.134418 1.110409 3.400822 4.448961 2.142916 5.380524 4.999571 6.593612 6.277416 6.984453 5.506837 4.595864 5.589152 5.325157 3.577188 2.659123 5.224371 3.651165 6.945993 7.510157 6.808024 1.776770 0.000000 3.766164 6.287173 2.681256 7.116155 7.355313 4.936093 5.829485 5.935543 6.772129 5.837493 4.755047 7.519656 5.816375 5.710274 2.629639 2.165979 6.685926 3.436219 1.094482 3.911893 2.182524 3.441721 4.734014 6.683169 7.627109 6.309962 6.866160 5.219399 5.252853 4.448136 8.122280 8.307351 6.975096 6.162330 4.692431 0.000000 4.995332 8.956115 5.794309 9.124611 8.418180 3.875414 2.611211 7.069250 6.787795 7.125023 6.480242 7.394741 8.073613 8.204169 4.745407 3.437656 8.460299 2.163825 3.911851 1.094595 3.441299 2.184991 2.623988 8.143921 7.461215 5.752050 7.721060 6.191065 6.771338 7.045077 8.435249 7.541381 6.946230 9.137193 7.395192 5.006188 0.000000 5.598587 8.734414 5.034762 9.024992 9.280422 6.083244 6.217184 8.014442 8.542908 7.962033 6.857036 9.185714 8.156352 7.966644 4.646039 3.446076 8.718186 3.929082 2.173869 3.436657 1.094946 2.181145 5.413750 8.874146 9.411688 7.855315 8.911935 7.177800 7.201189 6.767521 9.946392 9.791374 8.536971 8.484863 6.900582 2.512995 4.351984 0.000000 6.056780 9.841182 6.221009 9.919830 9.746392 5.696274 4.999935 8.462754 8.545461 8.480302 7.527348 9.122851 9.081028 9.012431 5.426866 3.934476 9.484312 3.446491 3.439579 2.174229 2.181579 1.094789 4.642364 9.464714 9.344759 7.634381 9.266998 7.567307 7.798871 7.792912 10.064431 9.462308 8.508436 9.757483 8.020933 4.350941 2.519334 2.518229 0.000000 7.282124 5.449122 5.882533 0.996336 2.388251 6.256075 8.517946 6.596240 7.394631 5.053383 7.249725 8.897148 4.528910 3.262868 6.620837 7.356689 1.967686 7.846478 7.988653 8.910472 9.018778 9.454727 7.563935 6.970426 7.114702 7.367767 4.846114 4.805204 8.335703 6.982506 9.150863 9.500090 9.386417 3.478858 3.620029 7.871966 9.450911 9.646552 10.365359 0.000000 3.542816 5.958551 4.492884 6.161778 4.625087 0.995489 2.396163 3.929348 3.443864 3.585375 4.357922 4.665686 4.900769 5.259085 3.757309 3.883079 5.129445 3.264542 5.245697 4.350105 5.973547 5.605992 1.969150 4.986476 3.624373 2.499420 3.719858 2.739538 5.017402 5.092031 5.584192 4.830771 4.897477 6.356969 4.972341 5.918974 4.432663 7.043699 6.483368 6.352522 0.000000 0.3198981 0.1703474 0.1444707 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= 256 256 257 258 258 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13213 LenP2D= 41321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.12185008119 -1145.29008415764 -0.168234076451 -1145.43927391312 -0.149189755472 -1144.44478039064 0.994493522481 -1145.57466706842 -1.129886677786 -1145.64570166079 -0.071034592370 -1145.66443403299 -0.018732372202 -1145.66529835460 -0.000864321602 -1145.66540661673 -0.000108262134 -1145.66541502081 -0.000008404080 -1145.66560613771 -0.000191116896 -1145.66560954958 -0.000003411873 -1145.66560717853 0.000002371046 -1145.66561038941 -0.000003210882 -1145.66561049409 -0.000000104678 -1145.66561049639 -0.000000002296 -1145.66561049656 -0.000000000175 -1145.66561049656 0.000000000003 -1145.66561049659 -0.000000000032 -1145.66561050 19 1.141673328642e+03 -6.704196262180e+03 2.405408500814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11098101e+00 6.79216335e-01 7.01272353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014310904 -0.010081026 0.004577711 -0.036075596 -0.037351624 -0.058460817 -0.042115448 0.047432426 -0.007455977 -0.006581724 0.029850949 -0.007808010 0.002907623 -0.044494046 0.052575122 -0.009503016 0.004392630 0.028516190 0.017836139 -0.049579374 -0.044688436 -0.010306686 -0.004894751 0.000669760 -0.000740997 0.002182626 0.005459571 0.007003912 -0.005006037 0.011715660 -0.002945865 -0.012698489 -0.010606760 0.006236569 -0.003665091 -0.003092389 0.029926335 0.040926373 0.051933327 0.004025657 0.008037614 -0.024251016 0.042002798 -0.028504526 0.004501315 -0.009819677 0.006588389 -0.002450595 -0.002204602 0.032882900 -0.029811180 0.001766313 -0.010984138 -0.002250577 -0.004947814 0.008955918 -0.001993254 0.006110196 -0.004204421 0.001484109 0.000644302 0.011630072 -0.002977698 0.011812934 0.001964386 0.002086676 -0.008756512 0.033919353 0.026658905 0.007165643 0.005104157 0.001355051 -0.001789185 0.000781818 -0.001526120 -0.005471196 -0.000705204 -0.001100507 0.001057494 -0.000183056 -0.005036364 -0.005781540 -0.001720983 -0.001823599 -0.008218947 0.001668110 0.000632403 -0.000951710 -0.002301368 0.000757056 -0.005480401 -0.003119953 -0.002180076 0.003038262 -0.004429002 0.005478376 0.002148613 -0.000321077 -0.001669958 0.002151697 -0.004087578 0.007459555 -0.006813763 -0.006184271 0.007451048 -0.000841527 -0.001368314 0.000148824 0.000645440 -0.001655401 0.000654638 0.000870798 0.002464347 -0.000732387 0.002404035 0.000753115 0.000444164 0.001302528 -0.004776201 -0.000414965 0.003978015 0.002780751 -0.004228778 0.058460817 0.017235852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.69232831743 -1145.69235050880 -0.000022191376 -1145.69235043419 0.000000074613 -1145.69235060313 -0.000000168937 -1145.69235065281 -0.000000049682 -1145.69235066475 -0.000000011938 -1145.69235066502 -0.000000000266 -1145.69235066506 -0.000000000044 -1145.69235066508 -0.000000000021 -1145.69235067 9 1.140391957510e+03 -6.634194608059e+03 2.371242661938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823015 -18.819543 -18.815996 -18.778472 -18.778369 -18.773990 -18.762090 -10.052746 -10.052688 -10.046225 -9.998893 -9.955755 -9.954208 -9.953919 -9.936966 -9.936653 -9.936263 -9.935787 -9.923817 -9.915091 -9.903560 -9.899096 -9.886377 -1.029005 -1.027316 -1.017890 -0.958723 -0.948392 -0.946836 -0.941460 -0.813685 -0.752534 -0.726950 -0.721140 -0.717094 -0.674322 -0.661151 -0.626653 -0.604501 -0.585403 -0.568349 -0.555994 -0.541870 -0.514363 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85926 0.94966 0.90687 1.13376 1.05097 1.22848 0.33904 0.20528 0.45006 1.13255 0.85914 0.97670 0.87127 1.04224 1.29873 1.02447 0.32135 0.42430 0.26815 1.13250 0.85917 0.96986 0.87521 1.15165 1.19686 1.03391 0.29735 0.36361 0.37891 1.13238 0.85935 0.95584 0.89146 1.25188 1.08683 1.10206 0.49918 0.31826 0.30991 1.13254 0.85917 0.97664 0.85472 1.03213 1.18579 1.15899 0.37876 0.35993 0.30088 1.13236 0.85937 0.95121 0.90287 1.08812 1.21221 1.14510 0.31394 0.44810 0.38130 1.13255 0.85914 0.97680 0.86264 1.19063 1.04190 1.13918 0.38482 0.28810 0.35785 1.17432 0.81409 0.72467 0.56418 0.89439 0.86812 0.85837 0.07712 0.03133 -0.00499 1.17429 0.81420 0.72168 0.64190 0.91555 0.85831 0.88114 0.15844 0.06159 0.15124 1.17423 0.81406 0.72148 0.69158 0.90532 0.88482 0.90455 0.19364 0.12783 0.15494 1.17444 0.81405 0.74643 0.66620 0.73023 0.93171 0.91347 0.09111 0.18331 0.13772 1.17424 0.81435 0.72367 0.69305 0.91931 0.87758 0.90837 0.22911 0.16141 0.21670 1.17471 0.81385 0.79613 0.35869 0.74686 0.89765 0.77767 0.09397 0.01863 0.07138 1.17418 0.81408 0.72598 0.70529 0.96284 0.89923 0.85977 0.24694 0.13110 0.09943 1.17460 0.81376 0.80308 0.28285 0.91017 0.80199 0.73651 0.07962 0.05240 0.16943 1.17433 0.81379 0.75411 0.47695 0.87754 0.85184 0.87653 -0.08015 0.05528 -0.02676 1.17471 0.81399 0.81117 0.23825 0.70982 0.78357 0.91943 0.17671 0.05420 0.11122 1.17432 0.81384 0.75394 0.46563 0.92104 0.82796 0.86366 -0.10832 0.09941 -0.00526 1.17440 0.81399 0.75558 0.56015 0.92518 0.81761 0.86514 0.09890 0.15309 0.20129 1.17440 0.81399 0.75633 0.56086 0.90690 0.82599 0.87205 0.09082 0.16198 0.19423 1.17443 0.81413 0.75906 0.52606 0.90924 0.83576 0.85466 0.00278 0.19474 0.14601 1.17442 0.81414 0.75829 0.52634 0.93797 0.82347 0.84142 0.14810 0.12548 0.06676 1.17463 0.81379 0.80515 0.26834 0.78151 0.81958 0.83822 0.09911 0.14309 0.15849 0.50839 0.26786 0.51381 0.28632 0.51466 0.27798 0.50115 0.22594 0.50949 0.21638 0.51598 0.25335 0.50915 0.22362 0.51046 0.27669 0.51043 0.26662 0.51264 0.26259 0.50081 0.21191 0.49160 0.19313 0.51160 0.21940 0.51067 0.21710 0.51427 0.24342 0.51420 0.24326 0.47228 0.14951 0.47082 0.14146 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255775 -0.218900 -0.259039 -0.407152 -0.239536 -0.434583 -0.233595 -0.001588 -0.378346 -0.572463 -0.388658 -0.717795 0.250468 -0.618840 0.175597 0.226529 0.206939 0.193782 -0.365328 -0.357563 -0.216867 -0.216403 0.098102 0.223752 0.199871 0.207358 0.272901 0.274129 0.230670 0.267230 0.212842 0.222943 0.224766 0.287273 0.315267 0.268998 0.272234 0.242311 0.242542 0.378209 0.387719 0.00000 9.81332451e-01 5.92091585e-01 1.46538767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4943 1.5049 0.3725 2.9369 -134.2952 -127.3306 -130.9094 9.8169 -13.4479 3.7959 -3.4501 3.5145 -0.0643 9.8169 -13.4479 3.7959 161.8388 11.2195 -92.3746 -8.1431 83.8085 -22.7557 14.1021 33.9808 -25.9438 -25.7586 -5871.0862 -2891.3505 -1451.3287 22.9492 139.8228 -72.1288 55.6043 292.7652 76.3295 -1404.9790 -1303.8223 -596.0334 73.1317 -51.1915 -84.2902 0 -1145.6923507 5.587E-9 9.04E-6 -2.5650774,2.6129134,-0.047836,7.2986374,-9.9981875,2.8221591 C01 [X(C16H18O7)] 0.9813325 0.5920916 0.1465388 @ -0.000005628 -0.000036085 -0.000004687 -0.000005640 -0.000002551 -0.000018498 0.000001281 0.000003854 -0.000005746 -0.000001298 -0.000002026 -0.000005999 -0.000002147 -0.000011079 0.000011045 0.000012066 -0.000000175 0.000007471 -0.000005067 0.000003585 0.000002124 -0.000012063 0.000032643 -0.000001344 0.000007500 -0.000018041 0.000009165 0.000007698 -0.000010414 -0.000014969 0.000007612 0.000001249 -0.000004434 -0.000005300 0.000007193 0.000005285 0.000012776 0.000007904 0.000022574 -0.000011663 -0.000008560 0.000008451 0.000008749 0.000035065 0.000012544 -0.000008453 -0.000006448 -0.000011362 0.000005174 0.000017800 -0.000025415 0.000019414 0.000011824 0.000006853 -0.000007506 -0.000000024 0.000009406 -0.000003009 -0.000009371 -0.000004910 0.000008146 -0.000001368 0.000006695 -0.000000084 0.000002888 -0.000001632 -0.000011623 -0.000006137 0.000000624 0.000002205 0.000003464 -0.000003678 -0.000005029 -0.000002365 -0.000000898 0.000001047 0.000001548 -0.000002498 -0.000006341 -0.000002782 0.000000496 -0.000001678 0.000000817 -0.000000419 -0.000000942 -0.000004527 0.000000933 0.000002473 -0.000002832 -0.000002927 0.000006711 0.000001704 0.000001776 0.000000593 -0.000001399 0.000003396 -0.000003064 -0.000002863 -0.000006622 -0.000001305 0.000001119 -0.000003646 0.000006439 0.000001200 -0.000005132 0.000002463 0.000000179 0.000000152 -0.000002409 -0.000000263 0.000003542 0.000000799 -0.000001428 0.000000297 -0.000000194 0.000000378 0.000004885 -0.000001411 -0.000001733 -0.000001058 -0.000011292 -0.000001944 0.000008161 304.1669999999998 AuxInfo=1/0/N:12,9,22,21,20,19,10,14,11,8,13,18,16,17,23,15,2,4,5,6,7,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OO1O1OO1OO1CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s2s10;s13;s1s3;s15;s4s5s14;s16;s16;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s19;s20;s21;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000186443 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:12,9,22,21,20,19,10,14,11,8,13,18,16,17,23,15,2,4,5,6,7,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OO1O1OO1OO1CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s2s10;s13;s1s3;s15;s4s5s14;s16;s16;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s19;s20;s21;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20461.inp" -scrdir="/scratch/" chk=000186443-Freq.chk nprocshared=4 mem=3GB #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 000186443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000066 0.091209 0.026934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.418340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.8676644664 266 624 266 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 AuxInfo=1/0/N:12,9,22,21,20,19,10,14,11,8,13,18,16,17,23,15,2,4,5,6,7,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OO1O1OO1OO1CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s2s10;s13;s1s3;s15;s4s5s14;s16;s16;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s19;s20;s21;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342528 0.000000 2.337136 3.732484 0.000000 6.622019 4.651943 5.076594 0.000000 5.679857 4.063927 4.958694 2.318002 0.000000 2.929362 5.708042 3.686525 5.950446 4.730331 0.000000 3.952310 7.646115 5.398598 8.258005 6.957000 2.322237 0.000000 2.528836 2.877288 3.614564 6.008917 4.532091 3.865985 5.298512 0.000000 3.068628 4.346230 4.728470 6.964849 5.146969 3.697215 4.617570 1.551354 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3.664619 7.384660 6.708532 2.404049 2.445180 5.140582 5.175253 5.152562 4.472394 5.959439 5.987129 6.180366 2.590423 1.423767 6.624999 0.000000 3.516409 6.658134 2.959232 7.323479 7.325998 4.259583 4.883250 5.861528 6.467290 5.798404 4.765796 7.215970 6.047920 6.005155 2.474412 1.416591 6.816015 2.450959 0.000000 4.293048 8.203187 4.862356 8.494352 7.953036 3.597174 2.928560 6.533655 6.478704 6.563825 5.798897 7.142614 7.368967 7.463051 3.863186 2.455324 7.856324 1.417449 2.817487 0.000000 4.688206 8.061087 4.355233 8.425808 8.466394 5.022850 5.140949 7.114429 7.550405 7.076545 6.032735 8.223858 7.412688 7.309166 3.789315 2.457506 8.004695 2.834213 1.411151 2.442133 0.000000 4.998528 8.747867 5.144258 8.971758 8.754725 4.761167 4.332256 7.400716 7.552755 7.406941 6.466630 8.185595 7.993430 7.961427 4.333238 2.839754 8.478869 2.456829 2.445419 1.410081 1.413536 0.000000 3.060209 6.694124 4.200815 7.224404 6.124032 1.402869 1.252002 4.628397 4.300895 4.634533 4.382243 5.164225 5.765762 6.100800 3.126356 2.577878 6.315889 1.493158 3.848636 2.470149 4.319912 3.782688 0.000000 3.435561 2.538762 4.316526 6.356104 4.921689 4.967716 6.364690 1.110878 2.174920 2.157633 2.113103 2.779170 2.698623 4.217876 4.297402 5.670973 5.022784 6.200442 6.732679 7.586143 8.027404 8.398221 5.730531 0.000000 4.036614 4.542726 5.423587 6.802423 4.760505 4.099225 5.138916 2.167860 1.108509 2.694034 3.513773 2.174643 4.062565 5.257003 4.999728 5.978728 5.413662 5.926717 7.319120 7.225728 8.402308 8.360810 4.897076 2.542551 0.000000 2.721026 4.955607 4.519443 6.981915 5.215342 2.772650 3.516504 2.183975 1.107449 2.855864 2.824090 2.175814 4.319270 5.356251 3.760302 4.475676 5.672602 4.267772 5.851137 5.520569 6.817925 6.676227 3.260452 3.089614 1.779541 0.000000 4.050996 2.980262 4.302927 4.473153 2.549708 3.919475 5.839959 2.192358 2.716116 1.109611 3.508847 4.140791 2.124154 3.036405 4.404201 5.580764 3.074208 5.887446 6.767127 7.273333 7.994394 8.217906 5.147023 2.570188 2.376762 3.092813 0.000000 2.766522 3.275291 2.808990 4.299434 2.943453 2.537502 4.672993 2.206321 2.901604 1.104831 2.809091 4.371323 2.167818 2.714227 2.796207 3.874920 3.049987 4.257316 5.053180 5.643308 6.258270 6.510680 3.743921 3.091775 3.129956 2.757595 1.757882 0.000000 2.057302 4.039532 3.708900 7.622705 6.513298 4.681916 5.462125 2.197971 2.817789 3.515834 1.100984 2.809978 4.109433 5.365561 3.227996 4.340793 6.412139 4.922683 5.239671 6.140852 6.406258 6.788870 4.849400 2.479967 3.843225 3.137524 4.362985 3.832341 0.000000 2.129865 2.670439 2.390004 6.169185 5.474174 4.595630 6.012489 2.190843 3.536877 2.769806 1.102981 4.146849 2.759074 3.834178 2.543538 3.980325 5.089336 4.943366 4.708248 6.243029 6.063245 6.719625 5.085560 2.453084 4.342823 3.838624 3.812815 3.100198 1.807838 0.000000 4.443825 5.085678 6.208394 8.657686 6.891126 5.806425 6.338438 2.838844 2.200330 4.222607 3.490586 1.106450 5.189625 6.663350 5.726726 6.773204 7.271258 6.899510 7.941167 8.122341 9.027770 9.102033 6.177203 2.562570 2.565554 3.104521 4.341553 4.869789 3.069323 4.298708 0.000000 4.577301 6.261676 6.637530 9.124059 7.189234 5.228422 5.233827 3.549624 2.194273 4.742727 4.179118 1.104945 6.038968 7.357257 5.885483 6.612656 7.742597 6.365122 7.893202 7.447452 8.792338 8.588834 5.396635 3.777532 2.483930 2.538209 4.759743 5.059425 3.835192 5.205519 1.786545 0.000000 3.367762 5.558891 5.520226 8.849080 7.240548 4.949601 5.061213 2.928882 2.208784 4.382723 2.910627 1.104923 5.473321 6.813966 4.752363 5.535964 7.513807 5.548786 6.668602 6.649535 7.616172 7.599564 4.960488 3.201191 3.107264 2.522449 4.803380 4.678673 2.266772 3.912069 1.789073 1.777765 0.000000 5.466495 2.526069 3.849748 2.533730 3.250097 5.992101 8.235193 4.714070 6.058237 3.544036 4.978342 7.298608 2.166437 1.103303 4.915254 6.118415 2.149202 7.087679 6.617804 8.337967 7.933584 8.715833 7.123267 4.793245 6.138422 6.334005 3.926053 3.773847 5.973896 4.314543 7.329489 8.198167 7.577662 0.000000 4.186037 3.029729 2.404223 2.734742 3.115740 4.453241 6.673714 4.119919 5.335207 2.927606 4.148745 6.658688 2.134418 1.110409 3.400822 4.448961 2.142916 5.380524 4.999570 6.593612 6.277417 6.984453 5.506837 4.595864 5.589152 5.325157 3.577188 2.659124 5.224371 3.651164 6.945993 7.510157 6.808024 1.776770 0.000000 3.766164 6.287173 2.681255 7.116156 7.355313 4.936093 5.829484 5.935542 6.772129 5.837493 4.755047 7.519656 5.816375 5.710274 2.629639 2.165979 6.685927 3.436219 1.094482 3.911892 2.182524 3.441721 4.734014 6.683169 7.627110 6.309962 6.866160 5.219400 5.252853 4.448137 8.122279 8.307352 6.975095 6.162329 4.692431 0.000000 4.995333 8.956115 5.794309 9.124611 8.418180 3.875415 2.611211 7.069250 6.787796 7.125023 6.480242 7.394741 8.073613 8.204169 4.745407 3.437655 8.460299 2.163825 3.911852 1.094596 3.441298 2.184991 2.623989 8.143920 7.461215 5.752050 7.721060 6.191065 6.771339 7.045077 8.435249 7.541381 6.946230 9.137193 7.395192 5.006187 0.000000 5.598587 8.734413 5.034761 9.024992 9.280421 6.083243 6.217184 8.014442 8.542908 7.962033 6.857036 9.185714 8.156351 7.966644 4.646039 3.446075 8.718186 3.929082 2.173869 3.436657 1.094946 2.181145 5.413749 8.874145 9.411688 7.855315 8.911934 7.177800 7.201189 6.767521 9.946391 9.791374 8.536970 8.484862 6.900581 2.512994 4.351984 0.000000 6.056780 9.841182 6.221008 9.919830 9.746391 5.696274 4.999935 8.462753 8.545462 8.480302 7.527348 9.122851 9.081028 9.012431 5.426866 3.934476 9.484312 3.446491 3.439580 2.174229 2.181579 1.094788 4.642364 9.464713 9.344759 7.634381 9.266998 7.567308 7.798872 7.792912 10.064431 9.462308 8.508435 9.757483 8.020933 4.350941 2.519334 2.518230 0.000000 7.282125 5.449122 5.882534 0.996336 2.388251 6.256075 8.517946 6.596240 7.394632 5.053383 7.249726 8.897148 4.528911 3.262868 6.620837 7.356690 1.967687 7.846479 7.988653 8.910472 9.018779 9.454728 7.563934 6.970426 7.114703 7.367768 4.846114 4.805205 8.335703 6.982506 9.150863 9.500091 9.386417 3.478859 3.620030 7.871966 9.450912 9.646552 10.365359 0.000000 3.542816 5.958552 4.492885 6.161778 4.625087 0.995490 2.396163 3.929347 3.443864 3.585374 4.357922 4.665686 4.900769 5.259085 3.757310 3.883080 5.129445 3.264542 5.245698 4.350106 5.973547 5.605993 1.969150 4.986476 3.624373 2.499419 3.719857 2.739539 5.017403 5.092031 5.584192 4.830770 4.897476 6.356969 4.972341 5.918974 4.432663 7.043699 6.483369 6.352523 0.000000 C16H18O7 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 0 304.1669999999998 AuxInfo=1/0/N:12,9,22,21,20,19,10,14,11,8,13,18,16,17,23,15,2,4,5,6,7,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,21.1,22.1/rA:41OO1O1OO1OO1CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s8;s9;s2s10;s13;s1s3;s15;s4s5s14;s16;s16;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s19;s20;s21;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3198981 0.1703474 0.1444707 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= 15225 NPrTT= 78352 LenC2= 13213 LenP2D= 41321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.13796659025 -1145.28817045509 -0.150203864837 -1145.38866084211 -0.100490387025 -1144.51817714537 0.870483696739 -1145.63040599413 -1.112228848758 -1145.68207273136 -0.051666737224 -1145.69104905089 -0.008976319534 -1145.69204880784 -0.000999756948 -1145.69210985872 -0.000061050887 -1145.69211986001 -0.000010001282 -1145.69228093278 -0.000161072771 -1145.69228332701 -0.000002394236 -1145.69228191662 0.000001410391 -1145.69228362130 -0.000001704683 -1145.69228369368 -0.000000072377 -1145.69228369504 -0.000000001355 -1145.69228369521 -0.000000000176 -1145.69228369521 -0.000000000001 -1145.69228369524 -0.000000000026 -1145.69228370 19 1.140392450378e+03 -6.634195571971e+03 2.371243173431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.30D+02 5.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.72D+02 2.64D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 5.78D-01 8.44D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.61D-04 9.93D-04. 91 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.49D-08 1.94D-05. 11 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.51D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.90D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.377 17.530 191.065 -6.417 23.491 170.446 366.997 18.205 343.307 -38.007 83.115 339.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6652.100S Mon Oct 9 15:40:52 2017 -18.82298 -18.81954 -18.81599 -18.77846 -18.77836 -18.77398 -18.76210 -10.05274 -10.05267 -10.04622 -9.99890 -9.95575 -9.95421 -9.95392 -9.93696 -9.93665 -9.93626 -9.93578 -9.92382 -9.91509 -9.90357 -9.89909 -9.88638 -1.02899 -1.02731 -1.01788 -0.95872 -0.94838 -0.94683 -0.94145 -0.81368 -0.75253 -0.72695 -0.72114 -0.71709 -0.67433 -0.66115 -0.62665 -0.60450 -0.58540 -0.56835 -0.55599 -0.54187 -0.51436 -0.48851 -0.47183 -0.46605 -0.46127 -0.45259 -0.44318 -0.43974 -0.43526 -0.42413 -0.42204 -0.41634 -0.41183 -0.40792 -0.40081 -0.39333 -0.38911 -0.38030 -0.36746 -0.36391 -0.35906 -0.35761 -0.34897 -0.34601 -0.34118 -0.33602 -0.33158 -0.33027 -0.31458 -0.30628 -0.29858 -0.29562 -0.28819 -0.28566 -0.28448 -0.26408 -0.26159 -0.25945 -0.24424 -0.24312 -0.23867 -0.20746 -0.10759 -0.07992 -0.07055 -0.06113 -0.04179 -0.02359 0.01848 0.03160 0.04311 0.07590 0.08301 0.08834 0.09157 0.10501 0.10984 0.11719 0.11927 0.12481 0.12686 0.13147 0.13581 0.14385 0.14531 0.14956 0.15394 0.15906 0.16149 0.17303 0.17588 0.17988 0.18265 0.18970 0.19425 0.19928 0.20026 0.20848 0.21380 0.22355 0.23223 0.23386 0.24544 0.24878 0.25377 0.25925 0.27214 0.27399 0.27724 0.28065 0.29181 0.29593 0.30538 0.31168 0.32215 0.32297 0.32910 0.33378 0.33768 0.34217 0.35065 0.35583 0.35915 0.36607 0.37070 0.37249 0.38258 0.38504 0.39273 0.39720 0.40399 0.40713 0.41987 0.42754 0.43117 0.43597 0.43658 0.45180 0.47052 0.47321 0.47796 0.48080 0.48973 0.49560 0.50539 0.50902 0.52448 0.53361 0.53799 0.54417 0.56613 0.57743 0.59631 0.60201 0.60971 0.61364 0.63399 0.64116 0.64992 0.66265 0.66905 0.67566 0.67904 0.70304 0.72845 0.73442 0.74797 0.75858 0.77163 0.79037 0.80244 0.81718 0.82963 0.83995 0.84929 0.85725 0.88016 0.89285 0.89849 0.91086 0.91580 0.92154 0.93552 0.93982 0.95106 0.96683 0.99115 1.00073 1.01220 1.02999 1.03676 1.04540 1.05543 1.06428 1.08152 1.10426 1.11926 1.12899 1.13399 1.16067 1.16728 1.18319 1.20186 1.21543 1.25063 1.26598 1.29308 1.31182 1.33183 1.34626 1.37464 1.44603 1.48699 1.56583 1.57857 1.67538 1.67793 1.68372 1.74577 1.82131 22.24787 22.34851 22.45889 22.46441 22.51234 22.52093 22.55064 22.57017 22.58964 22.63619 22.64075 22.65202 22.66786 22.67791 22.69398 22.75672 41.44164 41.44473 41.51027 41.51644 41.53188 41.54682 41.56431 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255773 -0.218859 -0.259088 -0.407158 -0.239541 -0.434638 -0.233672 -0.001346 -0.378359 -0.572453 -0.388836 -0.717916 0.250373 -0.618886 0.175667 0.226524 0.206975 0.193955 -0.365414 -0.357687 -0.216847 -0.216409 0.098307 0.223735 0.199868 0.207296 0.272926 0.274111 0.230728 0.267264 0.212851 0.222962 0.224770 0.287275 0.315278 0.269029 0.272264 0.242299 0.242539 0.378208 0.387678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C C C C C C C C C C C -0.255773 -0.218859 -0.259088 -0.028950 -0.239541 -0.046959 -0.233672 0.222389 0.028805 -0.025415 0.109156 -0.057333 0.250373 -0.016333 0.175667 0.226524 0.206975 0.193955 -0.096385 -0.085423 0.025451 0.026130 0.098307 0.00000 -9.60591813e-01 -5.86540511e-01 2.61413858e-01 2.17377257e+02 1.75300317e+01 1.91065361e+02 -6.41735465e+00 2.34906108e+01 1.70445603e+02 -8.4565 -5.1263 -0.0008 -0.0005 -0.0004 5.4470 15.0204 19.7162 22.9046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9701 19.7058 22.8613 34.6204 41.8946 53.1138 65.0732 78.9337 81.8066 108.2096 120.8640 123.5524 138.3403 145.6778 174.0337 195.7842 231.9752 238.9734 258.3057 275.3439 304.1327 314.0405 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