Gaussian 09 GINC-KIMIK2063 CBGUSER 000271990 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10516.inp" -scrdir="/scratch/" chk=000271990.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 000271990 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 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 9 29 12 14 12 5 6 9 17 7 18 19 8 20 21 10 22 23 10 24 25 11 12 26 27 13 28 15 30 16 31 32 33 34 35 36 37 38 1.4308 0.9888 1.3679 1.4658 1.2083 1.5399 1.5408 1.5537 1.1188 1.5336 1.1096 1.1056 1.5336 1.1059 1.1099 1.5349 1.106 1.1067 1.5349 1.1068 1.106 1.508 1.5516 1.1052 1.1073 1.3359 1.091 1.4886 1.0964 1.5137 1.1045 1.1049 1.0986 1.1001 1.1002 1.0964 1.0978 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 6 6 6 10 10 24 1 1 1 4 4 11 7 7 7 8 8 26 9 9 13 2 2 3 11 11 15 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 14 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 4 11 12 11 12 12 8 26 27 26 27 27 13 28 28 3 9 9 15 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.0134 118.0912 110.5964 110.099 109.4146 110.5003 109.0253 107.1282 111.0965 109.048 110.2446 110.1983 110.0157 106.1129 111.0815 110.2543 109.0945 109.8038 110.1894 106.303 111.2806 109.6833 109.9097 109.9229 109.8062 106.106 111.3359 109.8626 109.6744 109.7874 109.9084 106.1383 105.9353 109.5715 106.272 113.6997 112.199 108.8491 111.0166 110.0918 109.6573 110.081 109.6586 106.2201 123.8334 113.2642 122.8826 123.1713 111.0599 125.7441 123.6828 121.2982 115.0184 109.6448 108.4883 100.7615 112.7254 113.3813 111.0811 113.2357 110.9989 111.0077 107.0849 107.0711 107.1396 111.5041 111.6305 111.1622 107.784 107.3775 107.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 14 14 12 12 12 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 4 4 12 12 1 1 4 4 11 11 9 9 28 28 11 11 11 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 11 12 3 9 16 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 11 12 1 11 12 1 11 12 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 28 13 28 13 28 2 3 2 3 2 3 15 30 15 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -164.2371 72.7282 -44.7215 -2.9436 178.7737 -77.9547 45.5408 162.2591 56.0862 -65.5628 178.3156 178.4915 56.8424 -59.2792 -64.0256 174.3254 58.2038 -56.0093 -177.9665 65.6498 -178.1796 59.8631 -56.5205 64.3355 -57.6218 -174.0054 -63.6536 56.7302 -179.1997 58.8083 179.1921 -56.7378 177.4547 -62.1615 61.9086 -56.0716 -177.9228 65.7867 64.9032 -56.948 -173.2385 -178.4337 59.7151 -56.5754 55.9432 -65.8961 177.8067 178.1624 56.3231 -59.9741 -65.0742 173.0866 56.7894 55.5398 177.693 -65.7878 177.2518 -60.5951 55.9241 -66.3785 55.7746 172.2938 -55.5028 -177.6623 65.824 66.38 -55.7795 -172.2931 -177.2306 60.6099 -55.9037 -169.8184 11.7586 71.8687 -106.5542 -53.995 127.5821 -161.0394 20.7316 -45.6976 136.0734 81.0312 -97.1977 -178.7641 1.5169 -0.4894 179.7916 0.4892 120.9709 -119.9811 -179.7757 -59.2941 59.754 -172.0468 -51.424 68.1682 66.9853 -172.3918 -52.7997 -60.3106 60.3122 179.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9208 LenP2D= 29952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00204 0.00465 0.00492 0.00542 0.00584 0.00684 0.00736 0.00916 0.01280 0.01686 0.01765 0.01823 0.01865 0.02105 0.02930 0.03562 0.03664 0.03887 0.04162 0.04494 0.04718 0.04749 0.04821 0.04899 0.05063 0.05462 0.05500 0.05601 0.05657 0.05799 0.05939 0.06012 0.06427 0.07168 0.07205 0.07346 0.07995 0.08072 0.08105 0.08132 0.08150 0.08322 0.08610 0.08994 0.11691 0.12023 0.12089 0.13750 0.14304 0.14964 0.15512 0.15834 0.15950 0.16001 0.16005 0.16027 0.16065 0.16102 0.16248 0.16626 0.17792 0.18667 0.20875 0.21753 0.22281 0.22949 0.23951 0.26082 0.27260 0.27428 0.27581 0.27831 0.27859 0.28911 0.28941 0.29342 0.30087 0.30881 0.31795 0.32586 0.32704 0.32714 0.32899 0.32943 0.32994 0.33028 0.33040 0.33090 0.33130 0.33155 0.33177 0.33257 0.33602 0.33671 0.33719 0.33871 0.33955 0.34066 0.34485 0.34875 0.36778 0.38106 0.41444 0.49372 0.51630 0.59396 0.89781 RFO step: Lambda=-7.07457042D-08. 1 2 3 0.00147090 0.00000209 0.00000000 0.00000160 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78078 1.88565 2.60795 2.83926 2.37823 2.92860 2.92769 2.96162 2.09740 2.92322 2.09250 2.09147 2.92439 2.09528 2.09254 2.92249 2.09306 2.09862 2.92258 2.09839 2.09307 2.90347 2.92118 2.09312 2.09675 2.56414 2.07610 2.85717 2.07805 2.89139 2.08583 2.08161 2.08652 2.09335 2.09320 2.08971 2.08549 2.08375 1.87064 2.03810 1.92821 1.93188 1.89625 1.95017 1.90104 1.85385 1.94383 1.89389 1.91780 1.91838 1.91844 1.86987 1.94870 1.92568 1.89120 1.90970 1.91672 1.87011 1.94674 1.91516 1.90969 1.92399 1.90372 1.86255 1.94382 1.90811 1.91680 1.90379 1.92575 1.86371 1.88881 1.88108 1.86452 1.96649 1.94323 1.91559 1.93382 1.92619 1.90489 1.92519 1.90495 1.86739 2.21934 1.95718 2.10649 2.16199 1.97998 2.14112 2.16682 2.08060 2.03576 1.92981 1.89025 1.80311 1.94785 1.95959 1.92696 1.94731 1.93869 1.93951 1.88689 1.88713 1.86104 1.91107 1.93707 1.93487 1.88807 1.88767 1.90382 -2.31988 1.83190 -0.22571 0.00283 -3.12441 -1.50013 0.63914 2.68305 0.96690 -1.14699 3.09696 3.13643 1.02255 -1.01669 -1.11755 3.05175 1.01251 -0.96672 -3.09444 1.14638 -3.12573 1.02974 -1.01264 1.11483 -1.01289 -3.05526 -1.06467 1.01349 -3.10878 1.09227 -3.11275 -0.95184 -3.12000 -1.04183 1.11908 -0.97627 -3.11350 1.13165 1.12325 -1.01398 -3.05202 -3.10596 1.04000 -0.99804 0.97171 -1.13337 3.11035 3.10861 1.00353 -1.03594 -1.12648 3.05163 1.01216 0.96689 3.10450 -1.13122 3.09904 -1.04653 1.00093 -1.14451 0.99310 3.04056 -0.96228 -3.10047 1.13580 1.14533 -0.99286 -3.03977 -3.09576 1.04923 -0.99768 -2.94766 0.21475 1.25287 -1.86791 -0.92326 2.23914 -2.98000 0.17575 -0.92119 2.23456 1.26834 -1.85909 -3.11394 0.03042 0.00523 -3.13359 -0.00450 2.10222 -2.11209 3.13439 -1.04208 1.02680 -3.05629 -0.97309 1.14556 1.12163 -3.07836 -0.95971 -1.05262 1.03058 -3.13396 0.00002 -0.00002 -0.00008 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00008 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00015 0.00000 -0.00023 0.00009 0.00001 0.00004 0.00009 -0.00037 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00039 0.00012 0.00003 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00003 0.00004 0.00004 0.00004 0.00000 0.00003 0.00008 -0.00012 0.00006 -0.00002 0.00007 -0.00006 0.00004 -0.00015 0.00010 0.00000 0.00001 -0.00004 0.00001 0.00006 -0.00004 0.00001 -0.00011 0.00000 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0.00002 -0.00006 0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00007 -0.00006 0.00000 0.00007 0.00004 0.00004 0.00001 -0.00005 -0.00010 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00007 -0.00001 -0.00004 0.00005 -0.00005 -0.00002 0.00066 0.00059 0.00050 -0.00005 -0.00009 -0.00050 -0.00043 -0.00050 -0.00002 -0.00001 0.00002 -0.00005 -0.00004 -0.00001 -0.00011 -0.00010 -0.00007 0.00004 0.00004 0.00005 0.00006 0.00007 0.00008 0.00013 0.00014 0.00014 0.00014 0.00021 0.00019 0.00008 0.00016 0.00014 0.00010 0.00017 0.00016 -0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00006 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00091 -0.00098 -0.00094 -0.00100 -0.00082 -0.00088 -0.00034 -0.00037 -0.00042 -0.00046 -0.00044 -0.00047 -0.00005 0.00007 0.00002 0.00014 0.00002 0.00001 0.00000 -0.00009 -0.00010 -0.00012 -0.00021 -0.00012 -0.00017 -0.00032 -0.00022 -0.00028 -0.00015 -0.00006 -0.00011 0.00003 -0.00003 -0.00027 0.00014 0.00002 0.00006 0.00010 -0.00033 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 0.00002 0.00033 0.00035 0.00003 0.00003 0.00001 0.00003 0.00005 0.00004 -0.00004 0.00001 -0.00003 0.00005 0.00005 0.00005 0.00002 0.00003 0.00009 -0.00029 0.00010 -0.00006 0.00007 0.00001 0.00005 -0.00009 0.00002 0.00004 -0.00004 -0.00003 0.00000 0.00007 -0.00005 0.00003 -0.00008 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00005 0.00013 -0.00002 0.00023 0.00027 -0.00057 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00023 0.00001 0.00022 0.00025 -0.00017 -0.00008 0.00015 -0.00003 -0.00011 -0.00028 0.00002 0.00015 0.00005 0.00011 -0.00004 0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00025 0.00004 -0.00008 0.00009 -0.00016 -0.00015 -0.00130 -0.00163 -0.00102 0.00007 0.00054 -0.00195 -0.00206 -0.00203 0.00001 0.00000 0.00010 0.00008 0.00008 0.00018 0.00015 0.00015 0.00025 0.00002 0.00001 0.00007 -0.00007 -0.00008 -0.00002 -0.00007 -0.00007 -0.00001 0.00019 0.00046 0.00009 0.00020 0.00047 0.00010 0.00013 0.00039 0.00003 0.00000 0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00008 -0.00006 -0.00010 -0.00014 -0.00012 -0.00006 -0.00010 -0.00008 -0.00007 -0.00005 -0.00010 -0.00008 -0.00005 -0.00010 -0.00013 -0.00010 -0.00015 0.00008 0.00005 0.00010 0.00015 0.00012 0.00016 0.00008 0.00005 0.00010 -0.00302 -0.00309 -0.00318 -0.00325 -0.00327 -0.00334 0.00036 0.00082 0.00044 0.00089 0.00051 0.00097 -0.00006 0.00006 0.00002 0.00014 -0.00005 -0.00009 -0.00008 -0.00017 -0.00021 -0.00020 -0.00101 -0.00071 -0.00092 -0.00087 -0.00057 -0.00078 -0.00094 -0.00063 -0.00085 2.78081 1.88563 2.60768 2.83940 2.37825 2.92866 2.92779 2.96129 2.09735 2.92319 2.09251 2.09149 2.92436 2.09530 2.09254 2.92249 2.09308 2.09865 2.92259 2.09842 2.09309 2.90380 2.92153 2.09315 2.09678 2.56415 2.07612 2.85721 2.07808 2.89135 2.08584 2.08158 2.08658 2.09339 2.09325 2.08973 2.08553 2.08384 1.87035 2.03820 1.92815 1.93195 1.89626 1.95022 1.90095 1.85387 1.94387 1.89386 1.91777 1.91839 1.91851 1.86982 1.94873 1.92560 1.89118 1.90973 1.91677 1.87011 1.94674 1.91517 1.90972 1.92396 1.90374 1.86252 1.94384 1.90815 1.91681 1.90379 1.92573 1.86367 1.88875 1.88121 1.86450 1.96673 1.94350 1.91502 1.93386 1.92619 1.90488 1.92519 1.90495 1.86735 2.21911 1.95719 2.10671 2.16223 1.97981 2.14104 2.16697 2.08057 2.03564 1.92954 1.89026 1.80326 1.94790 1.95971 1.92691 1.94735 1.93869 1.93954 1.88684 1.88711 1.86104 1.91132 1.93712 1.93478 1.88817 1.88751 1.90368 -2.32118 1.83027 -0.22673 0.00291 -3.12387 -1.50208 0.63708 2.68101 0.96690 -1.14699 3.09706 3.13652 1.02262 -1.01651 -1.11739 3.05190 1.01276 -0.96670 -3.09443 1.14645 -3.12580 1.02966 -1.01265 1.11476 -1.01296 -3.05527 -1.06448 1.01395 -3.10869 1.09247 -3.11228 -0.95174 -3.11987 -1.04144 1.11911 -0.97627 -3.11346 1.13170 1.12323 -1.01396 -3.05198 -3.10599 1.04000 -0.99802 0.97167 -1.13345 3.11029 3.10851 1.00339 -1.03605 -1.12653 3.05153 1.01208 0.96682 3.10446 -1.13131 3.09896 -1.04658 1.00083 -1.14464 0.99300 3.04041 -0.96220 -3.10043 1.13589 1.14548 -0.99274 -3.03961 -3.09568 1.04928 -0.99759 -2.95068 0.21166 1.24969 -1.87116 -0.92654 2.23580 -2.97964 0.17657 -0.92075 2.23546 1.26886 -1.85812 -3.11400 0.03048 0.00525 -3.13346 -0.00455 2.10213 -2.11217 3.13422 -1.04228 1.02660 -3.05730 -0.97379 1.14464 1.12076 -3.07892 -0.96048 -1.05356 1.02995 -3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.008533 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226821e-07 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 9 29 12 14 12 5 6 9 17 7 18 19 8 20 21 10 22 23 10 24 25 11 12 26 27 13 28 15 30 16 31 32 33 34 35 36 37 38 1.4715 0.9978 1.3801 1.5025 1.2585 1.5498 1.5493 1.5672 1.1099 1.5469 1.1073 1.1068 1.5475 1.1088 1.1073 1.5465 1.1076 1.1105 1.5466 1.1104 1.1076 1.5365 1.5458 1.1076 1.1096 1.3569 1.0986 1.5119 1.0997 1.5301 1.1038 1.1015 1.1041 1.1078 1.1077 1.1058 1.1036 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 6 6 6 10 10 24 1 1 1 4 4 11 7 7 7 8 8 26 9 9 13 2 2 3 11 11 15 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 14 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 4 11 12 11 12 12 8 26 27 26 27 27 13 28 28 3 9 9 15 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.1798 116.7744 110.4784 110.6884 108.6474 111.7367 108.9218 106.2179 111.3731 108.5122 109.8819 109.9152 109.9187 107.1359 111.6523 110.3334 108.358 109.4177 109.8201 107.1493 111.5398 109.7304 109.4173 110.2365 109.0751 106.7164 111.3724 109.3266 109.8248 109.0791 110.3376 106.7829 108.2206 107.7781 106.8291 112.6718 111.339 109.7551 110.7996 110.3625 109.1423 110.3055 109.1454 106.9935 127.1587 112.1379 120.6927 123.8728 113.4446 122.6773 124.1499 119.2096 116.6403 110.5702 108.3032 103.3106 111.6036 112.2765 110.4064 111.5727 111.079 111.1259 108.1107 108.1244 106.6295 109.4961 110.9861 110.8597 108.1786 108.1556 109.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 14 14 12 12 12 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 4 4 12 12 1 1 4 4 11 11 9 9 28 28 11 11 11 30 30 30 2 2 2 31 31 31 32 32 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 11 12 3 9 16 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 11 12 1 11 12 1 11 12 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 28 13 28 13 28 2 3 2 3 2 3 15 30 15 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -132.9193 104.9604 -12.9323 0.1623 -179.0153 -85.9511 36.6202 153.7272 55.3991 -65.7177 177.4425 179.7045 58.5878 -58.252 -64.0308 174.8525 58.0127 -55.389 -177.2981 65.6825 -179.0913 58.9996 -58.0198 63.8748 -58.0343 -175.0537 -61.0013 58.0686 -178.12 62.5825 -178.3476 -54.5362 -178.7626 -59.6926 64.1187 -55.9361 -178.3902 64.8388 64.3572 -58.0969 -174.8679 -177.9583 59.5876 -57.1834 55.6751 -64.9371 178.2099 178.1104 57.4983 -59.3548 -64.5423 174.8455 57.9925 55.399 177.875 -64.814 177.5621 -59.9619 57.3491 -65.5758 56.9002 174.2112 -55.1349 -177.6441 65.0763 65.6226 -56.8866 -174.1663 -177.3741 60.1167 -57.163 -168.8886 12.304 71.7843 -107.0232 -52.8992 128.2934 -170.7416 10.0697 -52.7802 128.0311 72.6706 -106.5182 -178.4159 1.7429 0.2995 -179.5418 -0.2578 120.4485 -121.0139 179.5871 -59.7065 58.8311 -175.1124 -55.7538 65.6359 64.2646 -176.3768 -54.9871 -60.3108 59.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578448 0.000000 2.719445 2.267051 0.000000 2.383654 2.837542 3.626884 0.000000 2.889166 4.300272 4.899989 1.539883 0.000000 2.846062 3.274393 3.781934 1.540832 2.532736 0.000000 4.270988 5.227863 6.122856 2.534409 1.533604 2.960112 0.000000 4.241430 4.424133 5.271863 2.534941 2.959372 1.533575 2.530140 0.000000 1.430754 2.409130 2.461236 1.553734 2.535687 2.542655 3.904504 3.908970 0.000000 4.550710 5.476153 6.218192 2.968417 2.533073 2.533892 1.534887 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6.899057 7.062100 7.923828 4.642943 8.203219 3.266244 4.883695 2.172588 5.516218 1.107673 6.979093 5.136485 6.413330 5.140303 6.966019 7.374951 7.564972 6.836310 7.758413 8.904824 9.049291 8.666284 3.558377 5.864056 2.600543 5.493697 5.270507 1.790806 1.776615 0.000000 6.442802 3.446429 4.155956 5.853655 7.399822 5.471612 8.015224 6.282598 5.613981 7.743751 6.471449 4.202593 6.433544 2.166403 7.702547 1.105828 5.542335 7.865923 7.860630 4.403470 6.019721 9.111079 7.861564 6.001402 6.371722 8.402495 8.215985 7.429997 6.075236 5.635853 2.554637 2.537745 8.481177 8.200675 7.642856 0.000000 5.686837 2.725313 4.019079 4.532699 6.026843 4.079578 6.434676 4.665472 4.713839 6.128455 5.684266 3.620872 5.690833 2.183688 7.062820 1.103596 4.119346 6.604386 6.558120 3.063356 4.826018 7.541399 6.214795 4.263879 4.822442 6.713728 6.712575 6.694859 5.576324 4.857881 3.108423 2.551350 7.852620 7.412085 7.233324 1.789483 0.000000 4.968431 2.801791 2.877139 4.623528 6.143777 4.029405 6.827506 5.013818 4.380199 6.444531 5.523126 3.053109 5.839442 2.181398 7.257648 1.102675 4.608736 6.443301 6.743697 2.954299 4.392901 7.896277 6.886319 5.006495 5.057450 7.202178 6.754932 6.379642 4.577461 5.249876 2.515179 3.110978 7.874626 7.840191 7.399487 1.788478 1.797064 0.000000 0.5552908 0.4035946 0.2957749 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= 199 199 200 200 200 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9178 LenP2D= 29749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.59D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.843924754299 -732.879489964019 -0.035565209720 -733.172317538596 -0.292827574578 -733.153980851635 0.018336686961 -733.267451684900 -0.113470833264 -733.275457856046 -0.008006171147 -733.275838627099 -0.000380771053 -733.275934433539 -0.000095806440 -733.275940460214 -0.000006026674 -733.275988965729 -0.000048505515 -733.275989254602 -0.000000288873 -733.275989245647 0.000000008955 -733.275989313082 -0.000000067434 -733.275989321216 -0.000000008134 -733.275989321799 -0.000000000583 -733.275989321879 -0.000000000080 -733.275989321900 -0.000000000021 -733.275989322 17 7.302774808638e+02 -4.141827287990e+03 1.462857060580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23075264e-01 2.46881798e-01 -8.61645793e-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 8 8 8 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 0.014602645 -0.003126330 0.023497549 0.010011426 0.010083084 -0.012645298 -0.031220757 -0.029577025 0.054205253 -0.004808279 0.000632313 -0.003295766 0.000529276 0.004654312 0.003661812 -0.001112071 -0.003325986 0.002836816 0.005337737 0.004365646 0.000327352 0.001631322 -0.007419980 -0.001319438 -0.006510704 -0.010499057 -0.005562218 0.005735135 -0.001588840 -0.003073492 0.005231030 -0.007726769 0.003917882 0.032805923 0.030336148 -0.040265549 -0.009597027 0.010861952 -0.010341789 -0.006811992 0.005061471 -0.006884339 -0.002954630 0.011050494 0.000317673 0.001575752 -0.010280656 0.003354547 0.002313589 -0.000661432 0.006072634 -0.000256920 -0.001388438 -0.001758891 -0.000884585 0.000978070 -0.000953997 -0.001071075 -0.000601019 -0.000888146 0.000054166 0.001904321 -0.002140816 0.001165880 0.000953324 0.000258798 -0.001444506 -0.000602534 -0.002143482 -0.000569578 0.001636009 -0.001930758 0.000405099 -0.001524614 -0.000039012 0.001424972 -0.000403184 -0.001505302 -0.000810983 0.000102862 0.001841728 0.000567976 0.004926300 0.002587814 -0.003593253 -0.001621190 -0.000883406 0.001482070 -0.003999345 0.000265518 -0.001835880 -0.001916260 -0.001265534 -0.005449241 -0.005106353 0.001042101 0.002357971 -0.000023868 0.003967404 0.000272743 0.002712726 -0.004759805 -0.005109015 0.001108380 -0.001715325 -0.005130579 -0.002011425 -0.002649886 0.002586264 0.001454673 -0.004296474 -0.000919899 0.000582218 0.002163842 0.054205253 0.009880407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.287104000619 -733.287156088425 -0.000052087806 -733.287156168786 -0.000000080361 -733.287214648071 -0.000058479285 -733.287214192527 0.000000455544 -733.287214935303 -0.000000742776 -733.287214992600 -0.000000057297 -733.287215017172 -0.000000024572 -733.287215017458 -0.000000000286 -733.287215017622 -0.000000000164 -733.287215017621 0.000000000001 -733.287215018 11 7.295555277990e+02 -4.106476462454e+03 1.445562513401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -18.818036 -18.773247 -18.747922 -10.035588 -9.970792 -9.966876 -9.901994 -9.901952 -9.897551 -9.897235 -9.891177 -9.882294 -9.880010 -9.879701 -9.879233 -9.874728 -1.020962 -0.946864 -0.917032 -0.750318 -0.725497 -0.709058 -0.681030 -0.656263 -0.639381 -0.609550 -0.577445 -0.539415 -0.529019 -0.514280 -0.492063 -0.481359 -0.468022 -0.437980 -0.427664 -0.424899 -0.404097 -0.400188 -0.386084 -0.375880 -0.373452 -0.366335 -0.363739 -0.361618 -0.353376 -0.341031 -0.337130 -0.323944 -0.319147 -0.316514 -0.312636 -0.299193 -0.288061 -0.285566 -0.279202 -0.267141 -0.261909 -0.256850 -0.251062 -0.241637 -0.213391 -0.211918 -0.055901 -0.018720 0.038181 0.060001 0.085025 0.089840 0.099543 0.103848 0.110720 0.113127 0.119453 0.125583 0.128858 0.139225 0.143723 0.145762 0.151015 0.154859 0.158360 0.162826 0.166269 0.172732 0.178339 0.185754 0.188677 0.194742 0.197599 0.202418 0.205614 0.208711 0.216193 0.219742 0.223756 0.230336 0.235462 0.245280 0.251464 0.257246 0.263976 0.268292 0.274979 0.286163 0.290416 0.295115 0.303541 0.313934 0.320664 0.322406 0.326860 0.333507 0.339648 0.348064 0.363398 0.364942 0.382353 0.393454 0.397076 0.411281 0.421135 0.435167 0.441025 0.448518 0.457440 0.472544 0.481681 0.496371 0.505829 0.512753 0.518154 0.528043 0.544719 0.552762 0.576493 0.581520 0.610942 0.625697 0.655615 0.689333 0.721623 0.763225 0.765738 0.789137 0.800616 0.809370 0.832015 0.848249 0.870177 0.875680 0.897024 0.898176 0.908404 0.934539 0.950300 0.963847 0.970675 0.978712 0.991430 1.010205 1.022528 1.058967 1.066954 1.071186 1.079587 1.090487 1.097550 1.107542 1.118212 1.123136 1.139392 1.146035 1.179447 1.187201 1.211955 1.227113 1.253530 1.277165 1.293257 1.334985 1.341394 1.377286 1.411220 1.493125 1.507669 1.697808 1.759578 1.819026 22.386635 22.480736 22.496812 22.525391 22.602024 22.608656 22.624303 22.625417 22.671071 22.683648 22.702842 22.717846 22.729618 41.509301 41.550586 41.591319 29.115389 29.117003 29.117409 15.955170 15.958672 15.959577 15.956744 15.956389 15.954586 15.957877 15.956882 15.958364 15.958464 15.958336 15.957024 15.957101 2.473710 2.692717 2.625805 1.429209 1.465825 1.537699 1.505278 1.394292 1.502577 1.592598 1.601643 1.368407 1.473851 1.494522 1.494013 1.207288 1.498183 1.470631 1.419864 1.212973 1.651572 1.357144 1.204196 1.034765 1.028086 1.305837 1.085223 1.264608 1.284607 1.377273 1.337586 1.360600 1.217837 1.303508 1.433270 1.515963 1.387276 1.301287 1.877510 2.191569 1.339256 1.614436 1.626019 1.788216 2.127275 1.506773 2.263464 1.514345 2.236247 1.603248 1.053962 1.437268 1.178426 1.091702 0.969138 1.097377 1.219113 1.142851 1.276694 1.286479 1.224107 1.357711 1.151279 1.174643 1.140514 1.072350 1.104305 1.274331 1.495054 1.382318 1.332945 1.552064 1.280397 1.423449 1.533251 1.496622 1.312934 1.492784 1.356631 1.417961 1.500241 1.365284 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PT4255.600S 2018-03-15T05:21:47.000+01:00 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 O O O 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 -0.476643 -0.264516 -0.205154 -0.060103 -0.446248 -0.459188 -0.416412 -0.418222 0.172308 -0.390653 -0.334424 0.131803 -0.126122 -0.256953 -0.767093 -0.684466 0.235209 0.230238 0.210709 0.202470 0.241275 0.196036 0.190773 0.190735 0.196554 0.195836 0.195860 0.275270 0.356049 0.249988 0.229454 0.217210 0.228857 0.224357 0.223905 0.223735 0.229259 0.258309 0.00000 -9.96688 -9.90199 -9.90195 -9.89755 -9.89723 -9.89118 -9.88229 -9.88001 -9.87970 -9.87923 -9.87473 -1.02096 -0.94686 -0.91703 -0.75032 -0.72550 -0.70906 -0.68103 -0.65626 -0.63938 -0.60955 -0.57744 -0.53942 -0.52902 -0.51428 -0.49206 -0.48136 -0.46802 -0.43798 -0.42766 -0.42490 -0.40410 -0.40019 -0.38608 -0.37588 -0.37345 -0.36633 -0.36374 -0.36162 -0.35338 -0.34103 -0.33713 -0.32394 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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 H 1S 2S 18 H 1S 2S 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 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 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 C 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 H 1S|2S|18 H 1S|2S|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 1.13233 0.85943 0.94011 0.93437 1.17800 1.26860 0.99536 0.42984 0.46962 0.27901 1.13239 0.85927 0.94881 0.90521 1.11663 1.20031 1.10172 0.31691 0.41689 0.26858 1.13252 0.85916 0.97232 0.86778 1.15762 1.07899 1.14152 0.38292 0.34612 0.32288 1.17436 0.81405 0.72531 0.58560 0.85319 0.87376 0.88013 0.02880 0.01799 0.09774 1.17427 0.81418 0.71975 0.64997 0.85816 0.90112 0.90608 0.07859 0.18153 0.15694 1.17427 0.81416 0.71960 0.65516 0.88985 0.86520 0.90878 0.13379 0.11880 0.17783 1.17430 0.81423 0.72186 0.63304 0.88827 0.87196 0.89152 0.13931 0.10399 0.16994 1.17431 0.81424 0.72217 0.63259 0.86195 0.90064 0.88869 0.08209 0.16223 0.17044 1.17446 0.81373 0.73766 0.60485 0.86481 0.88833 0.76196 0.05292 -0.01389 -0.02337 1.17431 0.81428 0.72369 0.62210 0.88044 0.85693 0.91426 0.13771 0.06807 0.19349 1.17446 0.81393 0.75366 0.50874 0.82077 0.85891 0.90330 0.20337 0.09775 0.13827 1.17465 0.81374 0.80152 0.30966 0.84482 0.79556 0.78843 0.12471 0.12117 0.07423 1.17445 0.81413 0.75462 0.49630 0.79779 0.89012 0.89160 0.18782 0.00685 0.13485 1.17446 0.81417 0.75194 0.61107 0.76158 0.83704 0.97098 0.10366 0.06903 0.16439 1.17422 0.81435 0.72540 0.72064 0.91867 0.87452 0.92791 0.21724 0.14423 0.23085 1.17422 0.81440 0.72770 0.67676 0.92326 0.86066 0.93624 0.20861 0.11602 0.22572 0.51447 0.25280 0.51076 0.26039 0.51555 0.27218 0.51764 0.28230 0.51049 0.25810 0.51505 0.28864 0.51366 0.29921 0.51367 0.29890 0.51513 0.28860 0.51550 0.28926 0.51313 0.29391 0.50974 0.22324 0.47191 0.16335 0.51333 0.24583 0.51023 0.25038 0.51591 0.26070 0.51026 0.26262 0.50697 0.27041 0.50699 0.27079 0.50657 0.27273 0.50826 0.26312 0.50805 0.24047 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 O O O 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 -0.486664 -0.266719 -0.261828 -0.050929 -0.440590 -0.457447 -0.408419 -0.409346 0.138542 -0.385275 -0.273146 0.151498 -0.148525 -0.258332 -0.748036 -0.663599 0.232734 0.228850 0.212271 0.200059 0.231411 0.196312 0.187127 0.187430 0.196277 0.195242 0.192951 0.267018 0.364737 0.240848 0.239390 0.223383 0.227121 0.222627 0.222221 0.220700 0.228621 0.251483 0.00000 -7.20713981e-01 -6.24874293e-02 -1.15470270e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8319 -0.1588 -2.9350 3.4634 -92.3023 -92.4517 -100.8073 0.6590 5.1060 2.4543 2.8848 2.7354 -5.6202 0.6590 5.1060 2.4543 -21.1958 -11.1214 23.5717 -12.3162 -16.5201 -11.5977 -1.9287 -7.7727 3.6424 -10.1439 -2780.4344 -1929.3035 -717.7594 53.2016 158.9160 2.8633 -110.9305 89.9008 -132.9321 -777.9370 -609.0409 -450.5129 -14.8272 58.8907 -2.5221 0 -733.287215 6.285E-9 2.734E-5 2.1447682,2.0337288,-4.1784971,0.4899272,3.7961991,1.8247415 C01 [X(C13H22O3)] -0.720714 -0.0624874 -1.1547027 @ 0.000020848 -0.000007360 0.000034960 0.000090400 0.000029980 0.000086250 -0.000004755 0.000010983 0.000044672 -0.000048201 0.000024008 0.000012786 0.000024262 -0.000011058 -0.000019233 0.000031368 -0.000019246 0.000002179 -0.000004272 -0.000008411 0.000016358 -0.000010121 -0.000001413 0.000023098 0.000084298 0.000009363 -0.000018069 -0.000007899 -0.000001011 -0.000001920 -0.000024753 0.000041646 -0.000020682 -0.000110017 -0.000076846 -0.000121434 0.000010843 0.000002455 -0.000003265 -0.000026901 -0.000004708 -0.000023779 -0.000004299 -0.000003360 -0.000029761 -0.000028571 0.000044599 -0.000018791 0.000001019 -0.000010924 0.000021868 -0.000001025 0.000003290 0.000002550 -0.000002432 0.000007178 -0.000004762 -0.000012763 -0.000003378 0.000006544 -0.000006413 0.000004760 0.000006483 0.000008253 -0.000001460 -0.000002060 0.000001832 -0.000004764 -0.000011905 -0.000000002 -0.000011463 -0.000004243 -0.000000326 -0.000014157 0.000011451 0.000008482 -0.000012367 0.000001196 0.000004238 -0.000004818 0.000013995 0.000006089 0.000004020 0.000009894 -0.000003914 0.000029760 -0.000024273 -0.000002653 -0.000006293 -0.000017442 -0.000013611 0.000004494 0.000003119 -0.000007869 -0.000005012 0.000018264 0.000009480 0.000019039 -0.000001427 0.000012669 0.000008878 -0.000031344 -0.000014686 0.000007179 -0.000017731 -0.000004930 -0.000022861 0.000024457 0.000014187 -0.000006959 0.000002501 0.000012144 -0.000013763 0.000029496 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271990 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10253.inp" -scrdir="/scratch/" chk=000271990-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 000271990 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 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000393 0.000080 0.098978 0.028072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.0712237237 204 472 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669106 0.000000 2.682810 2.329045 0.000000 2.462472 2.932803 3.601918 0.000000 2.953069 4.396736 4.887057 1.549750 0.000000 2.989637 3.390565 3.711938 1.549270 2.545966 0.000000 4.369131 5.344980 6.108269 2.557730 1.546902 2.976387 0.000000 4.395705 4.557764 5.218586 2.562088 2.982111 1.547519 2.546020 0.000000 1.471526 2.447795 2.464569 1.567222 2.563989 2.579697 3.944943 3.958406 0.000000 4.693282 5.613539 6.178164 3.001018 2.557592 2.555596 1.546516 1.546562 4.451789 0.000000 2.430378 3.072057 3.408389 2.583248 3.043888 3.953511 4.480627 5.145167 1.536452 5.392735 0.000000 2.423244 1.380066 1.258504 2.570776 3.938968 3.008092 5.128026 4.456538 1.545823 5.365589 2.521074 0.000000 3.738538 3.090729 4.102034 3.323455 3.848371 4.740507 5.066284 5.776806 2.592362 6.093809 1.356882 3.110287 0.000000 4.873994 1.502473 2.774216 4.355863 5.861625 4.505506 6.725909 5.587869 3.841091 6.827006 4.429293 2.455636 4.300688 0.000000 4.935797 4.501616 5.421735 4.698222 4.910646 6.179222 6.060968 7.130985 3.993508 7.271649 2.535824 4.549515 1.511946 5.551865 0.000000 5.430964 2.492779 3.343402 4.751872 6.298056 4.391720 6.934009 5.267207 4.569084 6.696225 5.505993 3.225811 5.563210 1.530059 6.914494 0.000000 3.395742 2.612840 3.993593 1.109896 2.175673 2.178833 2.819083 2.827095 2.158630 3.394348 2.778291 2.796693 3.041343 4.005754 4.392078 4.479646 0.000000 2.562310 4.942787 4.916206 2.171995 1.107305 2.815228 2.187683 3.390593 2.770281 2.840148 3.358514 4.195008 4.423142 6.371901 5.442225 6.764150 3.081957 0.000000 3.316406 4.616320 5.250200 2.189350 1.106759 3.507080 2.187318 3.985180 2.788634 3.514641 2.659012 4.236158 3.279952 6.117382 4.089609 6.781843 2.496521 1.781350 0.000000 3.379100 2.822578 3.215934 2.196228 3.512606 1.108774 3.981452 2.182904 2.822439 3.511021 4.245582 2.634649 4.893004 3.666019 6.393804 3.344420 2.508393 3.828411 4.356646 0.000000 2.603357 4.040936 3.704361 2.169573 2.812525 1.107327 3.384770 2.187019 2.783135 2.837735 4.223406 3.302798 5.240285 5.106139 6.642747 4.970231 3.082827 2.628376 3.820712 1.783145 0.000000 4.987852 6.351349 7.000856 3.515111 2.185525 3.981806 1.107599 3.509563 4.744372 2.191682 5.094208 6.054680 5.697702 7.767657 6.505009 8.025302 3.825085 2.510856 2.520240 5.030304 4.211607 0.000000 5.004475 5.247110 6.416562 2.837116 2.183673 3.390177 1.110542 2.825215 4.272933 2.178894 4.648567 5.313562 4.939330 6.578056 5.870645 6.820347 2.645179 3.100332 2.501401 4.215425 4.068209 1.779798 0.000000 5.029196 4.407062 5.539554 2.841931 3.397029 2.182951 2.825633 1.110422 4.286578 2.178898 5.317634 4.641064 5.694519 5.356055 7.012293 5.034663 2.654922 4.074541 4.220930 2.495781 3.098999 3.836149 2.651139 0.000000 5.024764 5.194091 5.633213 3.518871 3.986381 2.187287 3.510312 1.107605 4.761079 2.193020 6.072163 5.061524 6.754537 6.027607 8.151296 5.439206 3.834190 4.215926 5.033050 2.514089 2.510756 4.356951 3.837119 1.780474 0.000000 5.800570 6.483420 7.201120 4.005434 3.519123 3.517368 2.193318 2.192629 5.506892 1.107631 6.389494 6.366165 6.985137 7.632053 8.107816 7.399861 4.219102 3.851858 4.356674 4.351841 3.850070 2.537187 2.501180 2.500263 2.538895 0.000000 4.525010 6.101941 6.259287 3.410361 2.833259 2.832860 2.179034 2.179116 4.639817 1.109554 5.653790 5.615030 6.547516 7.315723 7.721043 7.163482 4.075372 2.665941 3.839456 3.837470 2.664891 2.502660 3.091480 3.091446 2.503118 1.782225 0.000000 2.443665 4.097217 3.980517 3.242557 3.282946 4.562812 4.784613 5.741167 2.199964 5.766043 1.098623 3.332039 2.137734 5.410499 2.783337 6.468434 3.651362 3.305908 2.776236 4.995387 4.613196 5.200025 5.114243 6.053666 6.651280 6.781241 5.861793 0.000000 0.997846 3.663481 2.062417 3.185678 3.904339 3.456930 5.274504 4.954048 2.007113 5.448328 2.960832 2.291175 4.173773 4.625830 5.370886 5.146211 4.031306 3.522861 4.281103 3.570424 2.999464 5.941239 5.879876 5.582663 5.445609 6.549396 5.246800 3.015066 0.000000 4.200823 2.450725 4.038379 3.315859 4.136890 4.581716 5.163947 5.530916 2.834155 6.058281 2.122895 2.947916 1.099656 3.552619 2.232985 4.809878 2.733256 4.867279 3.741253 4.550191 5.261241 5.933561 4.869420 5.273159 6.473292 6.882430 6.645654 3.106575 4.560540 0.000000 4.890236 2.125410 2.458746 4.913383 6.376458 5.107586 7.406041 6.350006 4.069701 7.539011 4.557526 2.578468 4.509355 1.103776 5.657601 2.191576 4.731756 6.751544 6.584916 4.302599 5.524815 8.407005 7.362462 6.252117 6.766578 8.418339 7.912670 5.414390 4.454188 3.944070 0.000000 5.665287 2.057402 3.762233 4.879045 6.315623 5.200474 7.098106 6.131424 4.472194 7.325365 4.787518 3.269495 4.339656 1.101542 5.420399 2.198245 4.303337 6.958813 6.442191 4.427955 5.928971 8.127438 6.787140 5.723442 6.644514 8.057977 7.933141 5.818840 5.518004 3.424617 1.810966 0.000000 4.863105 5.201779 5.733482 5.022569 4.994882 6.518545 6.231048 7.510699 4.217457 7.491651 2.681345 4.978832 2.175482 6.317989 1.104140 7.655447 4.931849 5.337689 4.101680 6.850161 6.825352 6.533219 6.196083 7.530697 8.528985 8.363574 7.809229 2.466749 5.324501 3.138752 6.323738 6.315823 0.000000 5.664986 5.039067 6.262503 5.010795 5.064938 6.519736 5.990164 7.265406 4.627094 7.301512 3.262757 5.267430 2.172059 6.109033 1.107752 7.410013 4.542395 5.734657 4.154817 6.795468 7.090205 6.362314 5.637811 7.028210 8.329826 8.025408 7.855800 3.555357 6.208621 2.604996 6.368655 5.848068 1.790715 0.000000 5.590876 4.722822 5.625403 5.495656 5.893795 6.899058 7.062100 7.923828 4.642944 8.203219 3.266244 4.883696 2.172588 5.516218 1.107674 6.979093 5.136486 6.413330 5.140303 6.966019 7.374951 7.564973 6.836310 7.758413 8.904824 9.049291 8.666284 3.558377 5.864056 2.600543 5.493697 5.270507 1.790806 1.776616 0.000000 6.442802 3.446429 4.155955 5.853655 7.399822 5.471612 8.015224 6.282597 5.613980 7.743751 6.471449 4.202592 6.433544 2.166403 7.702546 1.105827 5.542334 7.865923 7.860630 4.403470 6.019721 9.111078 7.861564 6.001402 6.371722 8.402495 8.215985 7.429997 6.075235 5.635853 2.554636 2.537744 8.481176 8.200674 7.642856 0.000000 5.686837 2.725313 4.019079 4.532700 6.026843 4.079579 6.434676 4.665473 4.713839 6.128455 5.684267 3.620872 5.690834 2.183688 7.062820 1.103595 4.119346 6.604387 6.558120 3.063356 4.826018 7.541400 6.214796 4.263880 4.822442 6.713728 6.712576 6.694860 5.576324 4.857881 3.108423 2.551350 7.852620 7.412085 7.233324 1.789483 0.000000 4.968431 2.801791 2.877138 4.623528 6.143776 4.029406 6.827506 5.013817 4.380198 6.444530 5.523126 3.053109 5.839442 2.181399 7.257647 1.102675 4.608735 6.443301 6.743697 2.954299 4.392900 7.896276 6.886319 5.006494 5.057449 7.202178 6.754932 6.379642 4.577461 5.249877 2.515180 3.110978 7.874626 7.840190 7.399487 1.788478 1.797063 0.000000 C13H22O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,10,7,8,5,6,11,4,12,9,3,1,2/E:(6,7)(8,9)/CRV:3.3,10.3,12.3,14.1/rA:38OOO1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7s8;s9;s2s3s9;s11;s2;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s1;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5552908 0.4035946 0.2957750 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= 9870 NPrTT= 49230 LenC2= 9178 LenP2D= 29749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.59D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.867183508179 -732.861982095920 0.005201412260 -733.145528666475 -0.283546570555 -733.092840100250 0.052688566225 -733.267241403054 -0.174401302805 -733.286165830762 -0.018924427707 -733.286770682460 -0.000604851698 -733.286888966958 -0.000118284498 -733.286897775679 -0.000008808721 -733.287138366448 -0.000240590769 -733.287138083218 0.000000283230 -733.287138827602 -0.000000744384 -733.287138880480 -0.000000052878 -733.287138928085 -0.000000047605 -733.287138932266 -0.000000004180 -733.287138932672 -0.000000000406 -733.287138932695 -0.000000000023 -733.287138932708 -0.000000000014 -733.287138933 18 7.295559002774e+02 -4.106476812463e+03 1.445562549529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942992. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.75D+02 5.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 4.86D+01 1.51D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.00D-01 2.41D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 2.64D-05 2.94D-04. 55 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.80D-09 4.98D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 1.51D-13 4.47D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.95D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.785 -0.674 155.697 6.933 -5.282 134.072 223.234 4.602 225.955 18.399 -18.064 270.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.400S 2018-03-15T05:32:48.000+01:00 -18.81804 -18.77325 -18.74791 -10.03559 -9.97079 -9.96688 -9.90200 -9.90195 -9.89755 -9.89723 -9.89117 -9.88228 -9.88000 -9.87970 -9.87922 -9.87472 -1.02096 -0.94686 -0.91703 -0.75032 -0.72550 -0.70906 -0.68103 -0.65626 -0.63938 -0.60955 -0.57745 -0.53942 -0.52902 -0.51428 -0.49206 -0.48135 -0.46802 -0.43798 -0.42766 -0.42490 -0.40410 -0.40019 -0.38608 -0.37588 -0.37345 -0.36633 -0.36374 -0.36162 -0.35338 -0.34103 -0.33713 -0.32395 -0.31915 -0.31651 -0.31264 -0.29919 -0.28806 -0.28557 -0.27920 -0.26714 -0.26191 -0.25685 -0.25106 -0.24164 -0.21339 -0.21192 -0.05590 -0.01872 0.03817 0.06001 0.08502 0.08984 0.09955 0.10385 0.11073 0.11313 0.11945 0.12559 0.12886 0.13923 0.14372 0.14577 0.15103 0.15486 0.15837 0.16284 0.16627 0.17274 0.17834 0.18575 0.18868 0.19474 0.19760 0.20242 0.20561 0.20872 0.21619 0.21974 0.22376 0.23033 0.23546 0.24528 0.25148 0.25725 0.26398 0.26830 0.27500 0.28616 0.29043 0.29512 0.30354 0.31393 0.32069 0.32242 0.32686 0.33350 0.33964 0.34809 0.36341 0.36494 0.38235 0.39345 0.39708 0.41131 0.42114 0.43517 0.44104 0.44853 0.45746 0.47255 0.48169 0.49640 0.50587 0.51277 0.51818 0.52804 0.54472 0.55276 0.57650 0.58153 0.61096 0.62570 0.65566 0.68937 0.72162 0.76325 0.76575 0.78916 0.80063 0.80937 0.83198 0.84824 0.87020 0.87569 0.89702 0.89818 0.90841 0.93454 0.95031 0.96384 0.97068 0.97870 0.99143 1.01021 1.02252 1.05896 1.06697 1.07118 1.07959 1.09048 1.09754 1.10754 1.11823 1.12315 1.13939 1.14603 1.17946 1.18720 1.21196 1.22711 1.25354 1.27717 1.29326 1.33499 1.34139 1.37728 1.41121 1.49312 1.50767 1.69784 1.75956 1.81904 22.38664 22.48073 22.49682 22.52539 22.60202 22.60866 22.62431 22.62542 22.67108 22.68365 22.70284 22.71785 22.72962 41.50930 41.55058 41.59133 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 O O O 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 -0.486737 -0.266733 -0.261864 -0.050784 -0.440389 -0.457382 -0.408565 -0.409111 0.138696 -0.385268 -0.273239 0.151504 -0.148446 -0.258338 -0.748009 -0.663666 0.232623 0.228763 0.212240 0.200004 0.231325 0.196317 0.187110 0.187339 0.196242 0.195248 0.192933 0.267084 0.364729 0.240776 0.239386 0.223406 0.227120 0.222614 0.222217 0.220715 0.228634 0.251504 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 O O O C C C C C C C C C C C C C -0.122007 -0.266733 -0.261864 0.181839 0.000615 -0.026053 -0.025138 -0.025529 0.138696 0.002913 -0.006155 0.151504 0.092330 0.204454 -0.076059 0.037187 0.00000 -6.28037273e-01 -2.94354544e-01 -1.17288023e+00 1.54784577e+02 -6.73708606e-01 1.55696797e+02 6.93294726e+00 -5.28190686e+00 1.34071884e+02 -17.9160 -9.6843 0.0008 0.0009 0.0011 7.3513 30.7497 43.2034 49.2115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3072 43.0537 49.1635 60.8501 70.6313 93.9029 98.3047 139.7599 156.2798 186.4068 200.5797 217.6750 233.7672 252.0355 271.1224 291.8688 314.3933 327.2134 355.5131 362.6758 394.7423 426.4297 430.1177 434.5139 484.6451 528.0176 568.4544 675.3649 728.7614 754.6647 773.5501 785.1223 814.1989 816.4519 826.0734 851.5599 886.4830 892.3089 913.0235 935.5637 965.5496 969.7188 986.8561 1011.2705 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2.5122 3.0014 2.5990 1.6857 3.0217 1.6607 1.3505 1.2978 1.2597 1.3653 1.1297 1.2641 1.2386 1.2421 1.4470 1.3715 1.5075 1.4854 1.4370 1.3691 1.4656 1.2310 1.2304 1.0996 1.0887 1.0477 1.0878 1.0680 1.0678 1.0613 1.0836 1.0936 1.0522 8.6580 6.1840 1.0624 1.0619 1.0366 1.0629 1.0621 1.0813 1.0619 1.0361 1.0977 1.0940 1.1024 1.0595 1.0969 1.1022 1.1022 1.0974 1.0973 1.1034 1.0959 1.0871 1.1069 1.0649 0.0013 0.0032 0.0049 0.0068 0.0136 0.0163 0.0110 0.0453 0.0435 0.0255 0.0527 0.0488 0.0541 0.1342 0.1466 0.1317 0.1706 0.1204 0.3480 0.1512 0.2031 0.3638 0.3306 0.2710 0.2428 0.4779 0.9507 0.9285 1.3227 0.8828 0.6700 0.5313 0.8646 0.7621 1.0983 0.7152 1.0181 0.7338 0.8766 0.9288 1.2863 1.2582 0.7072 1.7310 1.0012 1.5412 0.7735 1.2403 1.1715 1.8880 1.5614 1.8343 2.2546 2.0139 1.3302 2.4155 1.3957 1.2073 1.2035 1.1818 1.3027 1.0858 1.2323 1.2345 1.2411 1.5004 1.4383 1.5905 1.5714 1.5238 1.4825 1.6010 1.4053 1.4072 1.3767 1.3664 1.3174 1.3697 1.3491 1.3506 1.3497 1.3798 1.4083 1.3675 13.0586 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