Gaussian 09 GINC-KIMIK2073 CBGUSER 000188382 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23328.inp" -scrdir="/scratch/" chk=000188382.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 000188382 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 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 13 3 41 13 40 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 15 16 35 17 36 18 37 18 38 39 1.2137 1.4105 1.0202 1.4369 1.0206 1.5346 1.5347 1.1074 1.1072 1.5347 1.1073 1.1076 1.5337 1.1073 1.1072 1.5339 1.1078 1.1071 1.537 1.1077 1.1077 1.5345 1.1082 1.1096 1.5048 1.1088 1.1089 1.5105 1.1142 1.1075 1.4036 1.4036 1.3973 1.0878 1.3972 1.0878 1.3985 1.0887 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 2 2 13 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 14 1 1 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 41 13 40 40 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 3 11 11 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 105.0725 113.3265 104.0638 120.0038 111.3792 109.9145 109.9486 109.8264 109.8483 105.7718 111.35 109.858 109.8311 109.9854 109.9061 105.7593 111.3012 109.8746 109.9009 109.9202 109.9278 105.7687 111.1679 109.7755 109.8437 109.9889 110.1216 105.8046 111.4663 110.1718 110.1618 109.6041 109.5974 105.6753 111.1334 110.0666 109.9717 110.2402 109.5752 105.7126 110.6876 109.9993 109.9918 110.4557 110.4365 105.1337 111.6149 109.783 110.7242 108.0261 111.024 105.4437 120.2597 120.25 119.489 118.977 125.3371 115.2724 120.1386 119.9915 119.8699 120.1393 119.9876 119.8731 120.2456 119.8304 119.9239 120.2452 119.8302 119.9246 119.7419 120.1307 120.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 41 41 2 2 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 15 15 10 10 14 14 12 12 35 35 12 12 36 36 14 14 37 37 15 15 38 38 2 2 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 40 1 11 1 11 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 15 14 15 14 15 1 3 1 3 1 3 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -55.3919 172.5856 23.4164 -163.5681 147.0986 -39.8859 179.9065 -57.9975 57.9292 57.9533 -179.9506 -64.0239 -58.0893 64.0068 179.9335 179.9259 -58.0821 57.906 -58.07 63.9221 179.9101 57.8636 179.8556 -64.1563 179.9103 -58.1673 57.7738 57.888 179.8104 -64.2485 -58.1559 63.7664 179.7076 179.916 -58.1766 58.0241 57.9503 179.8577 -63.9415 -58.0797 63.8277 -179.9716 179.9679 -57.6156 58.4571 58.1697 -179.4138 -63.341 -58.057 64.3595 -179.5678 179.9307 57.588 -57.7559 57.6956 -64.6471 -179.991 -57.8515 179.8058 64.4619 -177.9175 -58.1651 57.8533 59.7664 179.5188 -64.4628 -56.1753 63.577 179.5954 -90.0695 89.5173 32.0062 -148.407 147.8773 -32.5359 106.9691 -65.538 -13.8143 173.6786 -128.9702 58.5227 179.7998 -0.1403 0.2099 -179.7302 -179.798 0.1375 -0.208 179.7275 -0.075 179.9119 179.8651 -0.148 0.0713 -179.9167 -179.8643 0.1477 -0.0631 179.9308 179.95 -0.056 0.065 -179.929 -179.947 0.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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= 11935 NPrTT= 59787 LenC2= 8921 LenP2D= 28118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.06D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00212 0.00278 0.00305 0.00308 0.00310 0.00314 0.00320 0.00332 0.00731 0.01353 0.01503 0.02046 0.02079 0.02085 0.02104 0.02108 0.02113 0.02117 0.02119 0.02531 0.03420 0.03426 0.03434 0.03453 0.03469 0.03513 0.04059 0.04083 0.04756 0.04773 0.04775 0.04782 0.04794 0.04829 0.04994 0.05421 0.05441 0.08017 0.08335 0.08353 0.08407 0.08415 0.08422 0.08725 0.09341 0.12172 0.12218 0.12219 0.12264 0.12270 0.12275 0.12841 0.12952 0.14159 0.15996 0.16000 0.16000 0.16000 0.16004 0.19309 0.20437 0.21827 0.21902 0.21907 0.21927 0.21949 0.21998 0.22000 0.22213 0.23022 0.23485 0.23999 0.24447 0.24994 0.26452 0.28325 0.28852 0.28995 0.29016 0.29059 0.29104 0.29526 0.31581 0.32133 0.32580 0.32655 0.32719 0.32731 0.32822 0.32837 0.32844 0.32853 0.32865 0.32879 0.32888 0.32890 0.32897 0.32902 0.32903 0.34074 0.34966 0.34989 0.35069 0.35070 0.35133 0.40226 0.41620 0.41634 0.42990 0.44291 0.45233 0.45849 0.45910 0.46852 0.51961 0.91968 RFO step: Lambda=-4.08096226D-08. 1 2 0.00029691 0.00000011 0.00000088 0.00000087 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 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.42421 2.72044 1.91766 2.59353 1.92317 2.92020 2.92016 2.09763 2.09805 2.92009 2.09779 2.09715 2.91847 2.09815 2.09859 2.91768 2.09816 2.09865 2.93765 2.09561 2.09534 2.92694 2.09460 2.09038 2.87532 2.09441 2.09369 2.87087 2.09430 2.09450 2.68255 2.68166 2.67021 2.07424 2.67140 2.07400 2.67311 2.07154 2.67238 2.07154 2.07092 1.74666 2.05530 1.96123 2.26652 1.97534 1.90854 1.90769 1.90752 1.90661 1.85423 1.97692 1.90671 1.90834 1.90737 1.90632 1.85415 1.97575 1.90830 1.90683 1.90896 1.90659 1.85340 1.96878 1.90665 1.90618 1.90790 1.91515 1.85574 1.96916 1.91392 1.91693 1.90248 1.90315 1.85462 1.96247 1.91464 1.92359 1.90950 1.89035 1.86033 1.96613 1.89245 1.89608 1.92017 1.92199 1.86388 1.95433 1.90167 1.92804 1.87756 1.93189 1.86731 2.10599 2.11259 2.06408 2.05749 2.18355 2.04213 2.11234 2.08130 2.08952 2.11152 2.08204 2.08962 2.09628 2.09306 2.09383 2.09693 2.09253 2.09371 2.08523 2.09907 2.09888 0.00175 3.12783 0.00027 -3.13567 -3.12264 0.02461 -3.13757 -1.00708 1.01528 1.01469 -3.13801 -1.11564 -1.00843 1.12206 -3.13876 3.12732 -1.02297 0.99854 -1.02436 1.10853 3.13004 0.99758 3.13047 -1.13120 -3.13970 -1.01409 1.00894 1.01336 3.13898 -1.12118 -1.00825 1.11737 3.14040 -3.13355 -1.00942 1.02249 1.01711 3.14124 -1.11003 -1.00463 1.11949 -3.13178 -3.13800 -1.00892 1.03425 1.02028 -3.13384 -1.09067 -1.00850 1.12057 -3.11944 3.12039 0.99097 -1.02850 0.98982 -1.13961 3.12412 -1.02790 3.12586 1.10640 -3.02356 -0.94878 1.09774 1.12764 -3.08076 -1.03424 -0.89365 1.18113 -3.05554 -1.49495 1.61124 0.61875 -2.55825 2.66861 -0.50839 0.86169 -2.28602 -1.22729 1.90819 3.02142 -0.12629 3.10552 -0.04327 -0.00164 3.13276 -3.10510 0.04219 0.00192 -3.13397 -0.00010 3.13609 -3.13447 0.00172 -0.00047 -3.13698 3.13541 -0.00111 0.00159 3.13800 -3.13460 0.00181 -0.00131 -3.13772 3.13520 -0.00120 0.00008 -0.00006 -0.00003 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00015 -0.00011 -0.00014 -0.00015 -0.00010 -0.00013 -0.00014 -0.00010 0.00037 0.00035 0.00040 0.00039 0.00037 0.00041 0.00041 0.00039 0.00044 -0.00024 -0.00025 -0.00025 -0.00026 -0.00024 -0.00025 -0.00050 -0.00075 -0.00047 -0.00071 -0.00055 -0.00080 -0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00010 -0.00022 -0.00009 0.00012 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00017 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00021 -0.00037 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00006 0.00007 -0.00013 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00014 -0.00008 -0.00009 0.00013 0.00011 0.00009 0.00002 -0.00002 0.00000 0.00004 -0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00020 0.00100 0.00040 0.00044 -0.00105 -0.00101 0.00015 0.00014 0.00013 0.00012 0.00012 0.00011 0.00015 0.00014 0.00013 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00007 -0.00005 -0.00006 0.00005 0.00008 0.00006 0.00004 0.00007 0.00005 0.00007 0.00010 0.00007 0.00006 0.00006 0.00001 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00001 -0.00013 -0.00025 -0.00010 -0.00014 -0.00027 -0.00012 -0.00013 -0.00025 -0.00011 -0.00017 -0.00016 -0.00014 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00012 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00004 -0.00002 -0.00001 -0.00046 -0.00045 -0.00045 -0.00043 -0.00049 -0.00048 0.00029 0.00024 0.00039 0.00035 0.00015 0.00011 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 2.42430 2.72022 1.91757 2.59365 1.92321 2.92021 2.92019 2.09763 2.09803 2.92017 2.09778 2.09715 2.91852 2.09814 2.09858 2.91764 2.09815 2.09863 2.93761 2.09560 2.09534 2.92711 2.09459 2.09037 2.87534 2.09441 2.09369 2.87085 2.09428 2.09448 2.68254 2.68166 2.67021 2.07423 2.67139 2.07399 2.67310 2.07153 2.67238 2.07154 2.07091 1.74666 2.05548 1.96145 2.26615 1.97539 1.90854 1.90768 1.90751 1.90659 1.85421 1.97697 1.90671 1.90834 1.90735 1.90631 1.85414 1.97578 1.90831 1.90683 1.90896 1.90658 1.85339 1.96881 1.90664 1.90617 1.90792 1.91513 1.85572 1.96919 1.91390 1.91691 1.90247 1.90318 1.85460 1.96248 1.91470 1.92366 1.90937 1.89029 1.86039 1.96615 1.89247 1.89609 1.92014 1.92200 1.86386 1.95419 1.90159 1.92795 1.87769 1.93200 1.86739 2.10601 2.11257 2.06408 2.05752 2.18345 2.04220 2.11233 2.08131 2.08952 2.11152 2.08204 2.08962 2.09628 2.09306 2.09383 2.09694 2.09254 2.09370 2.08522 2.09907 2.09888 0.00155 3.12883 0.00067 -3.13522 -3.12369 0.02360 -3.13743 -1.00694 1.01542 1.01481 -3.13789 -1.11553 -1.00829 1.12220 -3.13863 3.12727 -1.02301 0.99849 -1.02440 1.10851 3.13001 0.99751 3.13042 -1.13126 -3.13966 -1.01400 1.00900 1.01340 3.13905 -1.12113 -1.00818 1.11747 3.14047 -3.13349 -1.00936 1.02250 1.01715 3.14128 -1.11004 -1.00458 1.11955 -3.13177 -3.13812 -1.00917 1.03415 1.02013 -3.13410 -1.09079 -1.00863 1.12032 -3.11955 3.12023 0.99080 -1.02864 0.98966 -1.13976 3.12398 -1.02804 3.12572 1.10627 -3.02365 -0.94885 1.09767 1.12756 -3.08082 -1.03430 -0.89369 1.18111 -3.05555 -1.49541 1.61079 0.61830 -2.55868 2.66812 -0.50886 0.86198 -2.28577 -1.22690 1.90854 3.02157 -0.12618 3.10551 -0.04325 -0.00166 3.13276 -3.10509 0.04220 0.00194 -3.13396 -0.00010 3.13610 -3.13449 0.00171 -0.00046 -3.13699 3.13541 -0.00111 0.00161 3.13800 -3.13459 0.00179 -0.00134 -3.13772 3.13519 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.001162 0.000297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.182452e-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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 13 3 41 13 40 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 15 16 35 17 36 18 37 18 38 39 1.2828 1.4396 1.0148 1.3724 1.0177 1.5453 1.5453 1.11 1.1102 1.5452 1.1101 1.1098 1.5444 1.1103 1.1105 1.544 1.1103 1.1106 1.5545 1.1089 1.1088 1.5489 1.1084 1.1062 1.5216 1.1083 1.1079 1.5192 1.1083 1.1084 1.4195 1.4191 1.413 1.0976 1.4136 1.0975 1.4146 1.0962 1.4142 1.0962 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 2 2 13 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 14 1 1 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 41 13 40 40 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 3 11 11 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.0761 117.7602 112.3705 129.862 113.1788 109.3514 109.3025 109.2926 109.2406 106.2394 113.2693 109.2466 109.34 109.2844 109.2242 106.2347 113.2023 109.3377 109.2535 109.3755 109.2396 106.1919 112.8027 109.2432 109.2162 109.3148 109.7298 106.3258 112.8243 109.6593 109.8318 109.0042 109.0425 106.262 112.4412 109.7006 110.2136 109.4063 108.3093 106.5892 112.6511 108.4297 108.6374 110.0174 110.1221 106.7925 111.9748 108.9579 110.4687 107.5763 110.6891 106.9887 120.6644 121.0426 118.263 117.8854 125.1084 117.0053 121.0279 119.25 119.7209 120.981 119.2921 119.7261 120.1078 119.9237 119.9678 120.1455 119.8933 119.9606 119.4747 120.2677 120.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 41 41 2 2 40 40 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 15 15 10 10 14 14 12 12 35 35 12 12 36 36 14 14 37 37 15 15 38 2 2 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 40 1 11 1 11 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 15 14 15 14 15 1 3 1 3 1 3 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 0.1004 179.2116 0.0154 -179.6605 -178.9139 1.4102 -179.7697 -57.7015 58.1715 58.1372 -179.7945 -63.9215 -57.779 64.2892 -179.8378 179.1825 -58.6118 57.2124 -58.6917 63.514 179.3382 57.1571 179.3628 -64.813 -179.8918 -58.1029 57.8082 58.0611 179.85 -64.2389 -57.7684 64.0205 179.9316 -179.5391 -57.8357 58.5846 58.2763 179.9797 -63.6 -57.5612 64.1422 -179.4375 -179.7939 -57.8071 59.2579 58.4576 -179.5556 -62.4906 -57.7828 64.204 -178.731 178.7854 56.7782 -58.9286 56.7126 -65.2946 178.9987 -58.8943 179.0985 63.3918 -173.2372 -54.3609 62.8958 64.6092 -176.5146 -59.2578 -51.2026 67.6736 -175.0697 -85.6541 92.3175 35.4516 -146.5768 152.9 -29.1284 49.3711 -130.9791 -70.3184 109.3314 173.1145 -7.2357 177.933 -2.4793 -0.0939 179.4939 -177.9089 2.4174 0.1101 -179.5635 -0.0058 179.6846 -179.5917 0.0988 -0.0267 -179.736 179.6455 -0.0637 0.0912 179.794 -179.5991 0.1037 -0.0751 -179.778 179.6339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637232 0.000000 2.286376 1.410507 0.000000 7.180128 8.246481 6.847337 0.000000 5.863174 6.832950 5.454882 1.534559 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AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646652 0.000000 2.275112 1.439594 0.000000 6.881522 8.756032 7.487980 0.000000 5.461207 7.375144 6.182204 1.545302 0.000000 7.983446 9.943139 8.748061 1.545282 2.579852 0.000000 4.482724 6.230738 4.938913 2.581166 1.545246 3.963047 0.000000 9.378279 11.303074 10.049569 2.579439 3.961556 1.544389 5.160539 0.000000 3.040972 4.824751 3.642937 3.958177 2.573112 5.152950 1.543969 6.499755 0.000000 10.537047 12.515336 11.320003 3.966966 5.161263 2.581529 6.509969 1.554535 7.734282 0.000000 2.489040 3.790985 2.466784 5.151888 3.953775 6.497260 2.570723 7.731231 1.548872 9.064176 0.000000 11.890956 13.838134 12.594963 5.139213 6.481768 3.937015 7.720072 2.559990 9.040746 1.521553 10.290620 0.000000 1.282834 2.407594 1.372436 6.459538 5.113726 7.692792 3.916713 9.022530 2.543221 10.274229 1.519197 11.571772 0.000000 12.650322 14.418612 13.141791 5.828894 7.189611 4.741426 8.357584 3.372414 9.700751 2.556047 10.900202 1.419544 12.219225 0.000000 12.554792 14.633008 13.394471 5.920779 7.282916 4.805378 8.467380 3.436783 9.808458 2.560426 11.019910 1.419074 12.303366 2.436520 0.000000 13.928143 15.680764 14.374967 7.060015 8.480558 6.063668 9.574195 4.615135 10.967210 3.859483 12.105934 2.465674 13.465855 1.413012 2.820120 0.000000 13.841518 15.878975 14.607236 7.136445 8.560275 6.114166 9.670663 4.662594 11.063128 3.862537 12.214361 2.465242 13.542745 2.819196 1.413644 2.443229 0.000000 14.488902 16.376459 15.070959 7.642262 9.100397 6.655701 10.178880 5.151958 11.599632 4.375380 12.722970 2.854312 14.090004 2.450071 2.450745 1.414551 1.414163 0.000000 7.002320 8.991717 7.711278 1.110018 2.181025 2.180246 2.812610 2.814212 4.249753 4.263221 5.273554 5.273987 6.620202 6.081254 5.815830 7.200771 6.977552 7.601190 0.000000 7.266600 8.875300 7.540224 1.110238 2.180555 2.179735 2.809124 2.801456 4.248289 4.249734 5.268960 5.246532 6.661467 5.682084 6.145321 6.853598 7.243437 7.559362 1.775963 0.000000 5.637372 7.339105 6.202683 2.179730 1.110101 2.805886 2.180171 4.243207 2.801272 5.269256 4.242156 6.645975 5.261730 7.228097 7.604290 8.571362 8.892058 9.326982 3.095897 2.536499 0.000000 5.287280 7.474101 6.403796 2.180690 1.109765 2.810907 2.179141 4.255569 2.797887 5.285330 4.241646 6.672326 5.203660 7.550120 7.345163 8.855340 8.681072 9.364898 2.535840 3.096202 1.775597 0.000000 7.873806 10.025752 8.914524 2.181034 2.814538 1.110292 4.256230 2.180741 5.276535 2.810831 6.683536 4.232639 7.761022 5.263133 4.887048 6.568216 6.270343 7.002242 2.532418 3.096045 3.137400 2.589014 0.000000 8.095083 9.907282 8.754199 2.180119 2.802335 1.110528 4.245240 2.179156 5.262456 2.803129 6.669209 4.214150 7.783171 4.813184 5.290263 6.203316 6.581653 6.974634 3.095765 2.539455 2.570021 3.125802 1.775861 0.000000 4.660673 6.552837 5.266097 2.810736 2.179784 4.252921 1.110300 5.284355 2.179591 6.697407 2.800046 7.813517 4.170679 8.538654 8.397463 9.681739 9.557276 10.151426 2.585287 3.133583 3.095464 2.533258 4.448228 4.782205 0.000000 5.056558 6.399942 5.020629 2.808104 2.179625 4.248649 1.110556 5.272760 2.185146 6.683620 2.801303 7.789483 4.244369 8.253279 8.623640 9.420479 9.747637 10.114396 3.134634 2.578420 2.535547 3.094599 4.788183 4.438141 1.777448 0.000000 9.663421 11.394239 10.087598 2.812598 4.250750 2.183406 5.279557 1.108949 6.680183 2.183823 7.809929 2.777256 9.167522 3.119007 3.818571 4.299716 4.832614 5.035680 3.143372 2.577406 4.436324 4.790211 3.098425 2.539445 5.465513 5.155727 0.000000 9.487253 11.505999 10.235921 2.821089 4.265933 2.185522 5.297356 1.108806 6.699606 2.184216 7.831469 2.794826 9.157592 3.767462 3.227134 4.802593 4.390336 5.065173 2.600718 3.134838 4.792724 4.464932 2.540196 3.098801 5.185914 5.468963 1.774225 0.000000 3.342301 4.767674 3.677329 4.249554 2.804805 5.272117 2.183173 6.678133 1.108417 7.809098 2.183679 9.161997 2.827202 9.733091 10.051574 11.041555 11.324367 11.781637 4.786706 4.446694 2.575326 3.121728 5.456247 5.145287 3.097459 2.547158 6.804008 7.049318 0.000000 2.701746 4.959577 3.992061 4.263822 2.823268 5.293338 2.188084 6.701580 1.106181 7.838344 2.167744 9.197461 2.703543 9.989602 9.872683 11.277141 11.173726 11.825145 4.455402 4.797545 3.148817 2.592976 5.181978 5.464511 2.535829 3.104041 7.052796 6.844150 1.775486 0.000000 10.590184 12.455307 11.293695 4.229096 5.246880 2.785996 6.656490 2.175846 7.777096 1.108315 9.157851 2.167484 10.310795 2.719180 3.406960 4.106660 4.592570 4.876333 4.773068 4.422096 5.118351 5.429918 3.110091 2.548433 7.017363 6.778168 2.533436 3.089648 7.693559 7.923983 0.000000 10.451749 12.579306 11.446499 4.248594 5.279124 2.806124 6.687418 2.178284 7.814106 1.107931 9.194244 2.168530 10.322350 3.425533 2.700232 4.607805 4.096163 4.879711 4.443456 4.778428 5.452987 5.167861 2.578926 3.128979 6.815540 7.033689 3.091005 2.523816 7.933781 7.760827 1.779155 0.000000 2.861362 4.341749 3.098798 5.231285 4.215060 6.645374 2.762879 7.774606 2.177741 9.164760 1.108257 10.320896 2.133786 10.993584 10.928859 12.142297 12.083764 12.654525 5.116602 5.398096 4.752435 4.423608 6.785449 6.991626 2.531745 3.070494 7.888961 7.716873 3.092685 2.540983 9.389045 9.260560 0.000000 3.369268 3.981522 2.544745 5.327392 4.283360 6.724908 2.853829 7.865744 2.197296 9.242495 1.108359 10.402068 2.173981 10.878115 11.205506 12.046763 12.344204 12.738859 5.522371 5.210483 4.457460 4.812216 7.080525 6.830943 3.197444 2.632583 7.787336 8.016502 2.524523 3.093622 9.290537 9.499962 1.781712 0.000000 12.337353 13.969937 12.702460 5.635412 6.904998 4.586532 8.065435 3.418010 9.355241 2.754774 10.556639 2.177751 11.853301 1.097638 3.432030 2.176990 3.916811 3.442489 6.067683 5.367680 6.795992 7.365448 5.247264 4.434882 8.376192 7.878013 2.961387 4.070725 9.279370 9.719281 2.524242 3.753644 10.748405 10.465846 0.000000 12.162674 14.361865 13.164457 5.803793 7.077444 4.704162 8.267128 3.530730 9.553529 2.762887 10.775938 2.177686 12.007625 3.432279 1.097514 3.917614 2.177511 3.442865 5.585048 6.210693 7.492185 6.987088 4.554242 5.316178 8.118038 8.555635 4.173204 3.136716 9.866070 9.504524 3.726151 2.486390 10.630262 11.064136 4.340211 0.000000 14.572856 16.200644 14.881718 7.737058 9.138525 6.807582 10.182951 5.409434 11.570952 4.732921 12.671887 3.455175 14.043493 2.177996 3.916307 1.096210 3.438088 2.179855 7.946340 7.404422 9.153536 9.600860 7.408205 6.841292 10.346137 9.929983 4.927994 5.680907 11.587339 11.956797 4.811993 5.559622 12.751255 12.529654 2.504037 5.013794 0.000000 14.425049 16.540259 15.278481 7.860566 9.269589 6.887311 10.343569 5.481181 11.732016 4.737328 12.855358 3.454618 14.174144 3.915388 2.178239 3.438105 1.096213 2.179430 7.583534 8.037237 9.682281 9.313260 6.933763 7.443547 10.137884 10.476347 5.739320 5.052568 12.062895 11.782600 5.538515 4.794558 12.651636 13.034183 5.012996 2.504190 4.346226 0.000000 15.511505 17.378449 16.056453 8.662389 10.140680 7.726238 11.174376 6.209391 12.617048 5.471236 13.701677 3.950190 15.090049 3.444340 3.444885 2.182802 2.182335 1.095882 8.581102 8.536328 10.381741 10.422398 8.081697 8.052331 11.114881 11.074577 6.039520 6.070434 12.815156 12.860777 5.952322 5.955982 13.605008 13.689930 4.348546 4.348700 2.514494 2.513809 0.000000 3.249030 2.055075 1.017697 7.633071 6.431274 8.941648 5.128102 10.170549 4.017578 11.481250 2.774350 12.700167 2.170190 13.148792 13.547143 14.346481 14.713680 15.092450 7.887002 7.536191 6.408813 6.812019 9.227568 8.918126 5.493990 4.985610 10.097233 10.380545 3.983314 4.587867 11.432646 11.702426 3.411738 2.417569 12.664721 13.391894 14.789711 15.417808 16.052698 0.000000 1.993125 1.014782 1.900891 8.597553 7.166034 9.720958 6.116185 11.122617 4.642611 12.286981 3.780476 13.645545 2.266631 14.312152 14.387834 15.596017 15.666020 16.239081 8.798832 8.843003 7.176133 7.116556 9.693528 9.718579 6.391018 6.459265 11.311884 11.298774 4.654767 4.551250 12.253217 12.263696 4.265070 4.239593 13.911176 14.049931 16.172271 16.291943 17.257966 2.789664 0.000000 2.1314514 0.0660392 0.0655225 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= 208 208 208 208 209 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 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= 11935 NPrTT= 59787 LenC2= 8772 LenP2D= 27693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 207 207 207 208 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.071991114161 -789.094348117825 -0.022357003664 -789.350512519634 -0.256164401809 -788.542365626033 0.808146893602 -789.417578356687 -0.875212730655 -789.493701449524 -0.076123092837 -789.495263265150 -0.001561815626 -789.495398240706 -0.000134975556 -789.495410168882 -0.000011928176 -789.495451364353 -0.000041195471 -789.495450809244 0.000000555110 -789.495451595671 -0.000000786428 -789.495451601422 -0.000000005751 -789.495451628080 -0.000000026658 -789.495451629855 -0.000000001775 -789.495451629887 -0.000000000031 -789.495451629897 -0.000000000010 -789.495451630 17 7.861342192289e+02 -4.141096050929e+03 1.414248568875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.07290895e-01 -6.07793892e-01 1.37074562e-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 7 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 1 1 1 1 1 0.043708910 0.059260926 -0.009644898 0.039435423 0.010711646 -0.026067575 -0.021964175 0.008956385 0.018099015 0.000671452 -0.000632695 -0.005568028 -0.000671631 0.001028961 0.005259642 -0.000929436 0.000849608 0.005436636 0.001352739 0.000265694 -0.004869364 0.002583924 -0.000362325 -0.003128261 -0.002425958 -0.001379912 -0.001526277 -0.001264847 -0.000707098 -0.005611874 0.000934124 0.004423332 0.009704852 0.005967684 -0.001357489 -0.010545164 -0.036653439 -0.057931974 0.003359940 0.001107828 -0.002936972 0.000663550 0.000935162 0.003161795 -0.000123797 -0.004356776 -0.009271346 0.004464556 -0.004658475 0.009913191 0.001992588 -0.008825574 0.000464557 0.004469620 0.000032152 0.001752740 -0.000436365 0.000042962 -0.001936581 0.000186406 0.000072419 -0.001909935 0.000429300 0.000034670 0.001695102 0.000115297 -0.000075056 0.001943964 -0.000273312 -0.000021797 -0.002062711 0.000224323 0.000163195 0.001544055 -0.000567495 0.000096942 -0.002168120 0.000401885 -0.000032721 -0.001235032 -0.000363658 -0.000075151 0.001034708 -0.000739335 -0.000521271 -0.000061859 0.001041012 -0.000154398 0.000155062 0.001622197 0.001138558 -0.000915380 0.002467905 0.001161286 0.001542559 0.002175623 0.002439708 -0.003753643 -0.004860271 -0.000779191 -0.003209847 -0.001513188 0.003152406 -0.005183446 -0.001711924 0.002972382 0.004645239 -0.002980970 -0.002589202 -0.004260706 0.001751610 -0.002701955 0.004483797 0.000609873 -0.005277444 0.000253392 0.002464652 -0.010230010 -0.002807965 0.001342456 -0.003795420 -0.014001677 0.012248815 0.059260926 0.011053922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.514841779250 -789.514886925647 -0.000045146396 -789.514885264424 0.000001661222 -789.514887307760 -0.000002043336 -789.514887318041 -0.000000010281 -789.514887330670 -0.000000012629 -789.514887330859 -0.000000000189 -789.514887330873 -0.000000000013 -789.514887331 8 7.854140757765e+02 -4.107642075566e+03 1.397948633701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.810282 -18.745584 -14.083238 -10.011514 -9.921376 -9.910230 -9.902795 -9.902691 -9.901424 -9.900789 -9.899917 -9.899885 -9.896131 -9.895806 -9.891638 -9.891569 -9.890506 -9.890221 -1.015030 -0.934351 -0.797764 -0.773344 -0.738390 -0.723284 -0.700145 -0.671318 -0.669071 -0.636884 -0.600756 -0.579175 -0.547418 -0.541177 -0.523212 -0.516590 -0.512068 -0.487571 -0.453880 -0.452787 -0.435692 -0.423744 -0.408859 -0.404084 -0.396457 -0.383300 -0.375184 -0.372852 -0.368412 -0.363727 -0.353012 -0.350703 -0.344821 -0.334206 -0.324747 -0.319194 -0.310182 -0.302604 -0.299096 -0.294079 -0.290809 -0.285653 -0.283736 -0.280806 -0.276697 -0.267610 -0.224164 -0.221461 -0.212288 -0.198728 -0.033862 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22.78137 31.40596 41.44475 41.54423 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 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 -18.81028 -18.74558 -14.08324 -10.01151 -9.92138 -9.91023 -9.90280 -9.90269 -9.90142 -9.90079 -9.89992 -9.89989 -9.89613 -9.89581 -9.89164 -9.89157 -9.89051 -9.89022 -1.01503 -0.93435 -0.79776 -0.77334 -0.73839 -0.72328 -0.70014 -0.67132 -0.66907 -0.63688 -0.60076 -0.57918 -0.54742 -0.54118 -0.52321 -0.51659 -0.51207 -0.48757 -0.45388 -0.45279 -0.43569 -0.42374 -0.40886 -0.40408 -0.39646 -0.38330 -0.37518 -0.37285 -0.36841 -0.36373 -0.35301 -0.35070 -0.34482 -0.33421 -0.32475 -0.31919 -0.31018 -0.30260 -0.29910 -0.29408 -0.29081 -0.28565 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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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 1.13253 0.85921 0.97012 0.87069 1.24860 1.08147 1.04346 0.46230 0.35039 0.30801 1.13255 0.85919 0.96803 0.92788 0.96249 1.23786 1.16806 0.32757 0.42183 0.37463 1.15928 0.83105 0.84332 0.70330 0.87656 1.09641 1.06980 0.12797 0.30409 0.31597 1.17431 0.81421 0.72338 0.62054 0.85803 0.91549 0.87807 0.05045 0.21167 0.14112 1.17431 0.81422 0.72349 0.62079 0.85781 0.91688 0.87773 0.04920 0.21171 0.13859 1.17431 0.81422 0.72351 0.61983 0.85910 0.91482 0.87863 0.04354 0.19838 0.13815 1.17430 0.81422 0.72350 0.62030 0.85833 0.91510 0.87953 0.04617 0.19525 0.14276 1.17433 0.81419 0.72574 0.61875 0.84897 0.92079 0.87629 0.04659 0.23058 0.13427 1.17430 0.81424 0.72443 0.62220 0.84340 0.93419 0.87848 0.03819 0.22431 0.11832 1.17427 0.81416 0.72084 0.69420 0.85993 0.93026 0.88304 0.07177 0.26443 0.15302 1.17426 0.81418 0.72523 0.65314 0.85518 0.93152 0.89325 0.07806 0.22503 0.15418 1.17443 0.81395 0.75747 0.39841 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31 32 33 34 35 36 37 38 39 40 41 O O N 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 H H H H H -0.326772 -0.380087 -0.327740 -0.387267 -0.384734 -0.364487 -0.369476 -0.390494 -0.372065 -0.565919 -0.504035 0.504716 0.287784 -0.411132 -0.420044 -0.230933 -0.228354 -0.244716 0.197410 0.193920 0.195029 0.200102 0.195520 0.191806 0.194068 0.190945 0.209870 0.211323 0.204049 0.240538 0.204582 0.206538 0.235635 0.203558 0.230090 0.231016 0.221980 0.222277 0.226228 0.330836 0.378430 0.00000 -6.41466188e-01 -6.95804339e-01 8.93563093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6304 -1.7686 2.2712 3.3083 -139.8432 -104.7046 -110.8609 -11.2897 11.7710 -1.6625 -21.3736 13.7650 7.6086 -11.2897 11.7710 -1.6625 -304.8653 -5.1568 10.2228 -31.1362 -49.7012 134.9549 23.6026 -5.1894 11.1524 -2.9346 -21754.7252 -458.7635 -439.9828 -127.4777 94.0036 73.1381 21.3263 106.5540 26.3692 -3150.8371 -3244.8605 -144.8644 -102.5262 70.9708 10.4686 0 -789.5148873 9.433E-9 2.053E-5 -15.8907772,10.2339453,5.656832,-8.3936099,8.7514446,-1.2360599 C01 [X(C15H23N1O2)] -0.6414662 -0.6958043 0.8935631 @ 0.000002612 0.000061077 -0.000055871 -0.000040600 0.000008840 0.000009603 0.000143994 -0.000009430 -0.000056387 0.000004934 -0.000002370 -0.000003140 -0.000017299 -0.000002008 -0.000004164 0.000003084 -0.000006518 -0.000003114 0.000031455 0.000002372 0.000003862 -0.000018518 0.000001239 -0.000001652 -0.000043597 0.000003160 -0.000032539 0.000001112 -0.000004619 0.000006374 0.000032861 0.000018919 0.000048045 -0.000004952 -0.000012048 0.000006566 -0.000064280 -0.000046576 0.000030429 0.000001562 -0.000002039 0.000000862 0.000000412 0.000000147 0.000001499 -0.000001965 0.000004210 0.000006451 0.000000756 -0.000003614 -0.000000246 0.000000387 -0.000003171 0.000005750 0.000000015 0.000000260 -0.000002801 0.000000404 0.000007274 -0.000000652 0.000000159 0.000001407 0.000003467 0.000000062 -0.000003062 -0.000001475 -0.000001703 -0.000005334 -0.000001134 -0.000001011 0.000000706 0.000005002 -0.000000936 -0.000000249 -0.000004822 0.000001193 0.000007482 -0.000003608 0.000000482 0.000003725 0.000001853 0.000002038 -0.000002094 -0.000002090 0.000008897 0.000000931 0.000009098 0.000004663 -0.000002499 -0.000000408 0.000000928 -0.000003104 0.000005358 0.000000070 -0.000007338 -0.000003220 -0.000008872 0.000004637 -0.000010694 -0.000005781 0.000006695 -0.000009673 -0.000000849 0.000000919 0.000008428 -0.000002499 -0.000006044 -0.000002210 0.000002144 0.000001510 0.000008210 -0.000000598 -0.000003236 -0.000001700 0.000002724 0.000000395 0.000003350 -0.000029548 0.000005254 0.000019161 -0.000003942 -0.000015809 0.000018233 226.16599999999988 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000188382 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24296.inp" -scrdir="/scratch/" chk=000188382-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 000188382 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 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000042 0.080553 0.026913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.7644787559 226 524 226 68 68 IExCor= 1009 DFT=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 0 226.16599999999988 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646651 0.000000 2.275111 1.439594 0.000000 6.881522 8.756033 7.487981 0.000000 5.461206 7.375144 6.182204 1.545302 0.000000 7.983446 9.943139 8.748061 1.545281 2.579852 0.000000 4.482724 6.230739 4.938913 2.581166 1.545246 3.963046 0.000000 9.378278 11.303074 10.049569 2.579439 3.961557 1.544389 5.160539 0.000000 3.040972 4.824751 3.642938 3.958178 2.573112 5.152950 1.543968 6.499755 0.000000 10.537046 12.515336 11.320003 3.966965 5.161263 2.581529 6.509968 1.554535 7.734282 0.000000 2.489040 3.790985 2.466785 5.151888 3.953775 6.497260 2.570723 7.731230 1.548871 9.064175 0.000000 11.890956 13.838134 12.594964 5.139214 6.481769 3.937015 7.720072 2.559991 9.040746 1.521554 10.290620 0.000000 1.282833 2.407594 1.372437 6.459538 5.113725 7.692791 3.916713 9.022530 2.543221 10.274228 1.519197 11.571772 0.000000 12.650322 14.418612 13.141792 5.828895 7.189612 4.741427 8.357585 3.372415 9.700752 2.556047 10.900202 1.419545 12.219225 0.000000 12.554792 14.633009 13.394471 5.920779 7.282916 4.805378 8.467380 3.436783 9.808458 2.560427 11.019910 1.419074 12.303366 2.436521 0.000000 13.928142 15.680764 14.374967 7.060015 8.480558 6.063668 9.574195 4.615135 10.967210 3.859484 12.105934 2.465674 13.465855 1.413012 2.820120 0.000000 13.841518 15.878976 14.607236 7.136445 8.560275 6.114166 9.670662 4.662594 11.063128 3.862537 12.214361 2.465241 13.542745 2.819196 1.413643 2.443229 0.000000 14.488902 16.376459 15.070959 7.642262 9.100397 6.655701 10.178879 5.151958 11.599632 4.375381 12.722970 2.854312 14.090003 2.450071 2.450745 1.414551 1.414162 0.000000 7.002321 8.991718 7.711279 1.110017 2.181025 2.180246 2.812610 2.814211 4.249753 4.263220 5.273554 5.273987 6.620202 6.081254 5.815830 7.200771 6.977552 7.601190 0.000000 7.266599 8.875300 7.540224 1.110238 2.180555 2.179735 2.809123 2.801456 4.248289 4.249734 5.268960 5.246533 6.661466 5.682084 6.145321 6.853598 7.243437 7.559362 1.775962 0.000000 5.637371 7.339104 6.202682 2.179730 1.110102 2.805887 2.180170 4.243208 2.801272 5.269256 4.242155 6.645976 5.261730 7.228098 7.604291 8.571362 8.892058 9.326982 3.095897 2.536498 0.000000 5.287280 7.474102 6.403797 2.180690 1.109765 2.810906 2.179141 4.255569 2.797888 5.285330 4.241647 6.672326 5.203660 7.550120 7.345162 8.855340 8.681071 9.364897 2.535839 3.096202 1.775597 0.000000 7.873805 10.025752 8.914524 2.181034 2.814538 1.110292 4.256230 2.180741 5.276535 2.810831 6.683535 4.232639 7.761022 5.263134 4.887048 6.568216 6.270343 7.002242 2.532417 3.096045 3.137400 2.589013 0.000000 8.095083 9.907282 8.754200 2.180119 2.802336 1.110528 4.245240 2.179156 5.262457 2.803129 6.669209 4.214151 7.783171 4.813184 5.290263 6.203316 6.581653 6.974634 3.095764 2.539455 2.570021 3.125802 1.775860 0.000000 4.660672 6.552837 5.266097 2.810736 2.179783 4.252921 1.110300 5.284355 2.179591 6.697406 2.800045 7.813517 4.170678 8.538654 8.397463 9.681739 9.557276 10.151426 2.585287 3.133583 3.095464 2.533258 4.448227 4.782205 0.000000 5.056558 6.399942 5.020629 2.808105 2.179625 4.248650 1.110557 5.272760 2.185146 6.683620 2.801303 7.789484 4.244369 8.253280 8.623641 9.420479 9.747638 10.114396 3.134635 2.578421 2.535547 3.094600 4.788183 4.438142 1.777448 0.000000 9.663421 11.394239 10.087598 2.812598 4.250750 2.183406 5.279557 1.108949 6.680183 2.183823 7.809929 2.777256 9.167522 3.119008 3.818571 4.299716 4.832614 5.035680 3.143372 2.577406 4.436324 4.790210 3.098425 2.539446 5.465513 5.155727 0.000000 9.487252 11.505999 10.235921 2.821089 4.265932 2.185521 5.297356 1.108806 6.699605 2.184216 7.831468 2.794827 9.157592 3.767462 3.227134 4.802593 4.390337 5.065173 2.600717 3.134838 4.792724 4.464931 2.540196 3.098801 5.185914 5.468963 1.774225 0.000000 3.342301 4.767674 3.677329 4.249554 2.804805 5.272117 2.183173 6.678133 1.108417 7.809098 2.183679 9.161997 2.827201 9.733091 10.051574 11.041556 11.324366 11.781637 4.786706 4.446694 2.575325 3.121729 5.456247 5.145287 3.097459 2.547158 6.804008 7.049318 0.000000 2.701745 4.959577 3.992062 4.263822 2.823268 5.293338 2.188084 6.701580 1.106181 7.838344 2.167744 9.197461 2.703542 9.989602 9.872684 11.277141 11.173726 11.825145 4.455402 4.797545 3.148816 2.592976 5.181978 5.464511 2.535829 3.104041 7.052796 6.844150 1.775486 0.000000 10.590183 12.455307 11.293695 4.229096 5.246880 2.785995 6.656490 2.175846 7.777095 1.108315 9.157850 2.167485 10.310795 2.719181 3.406961 4.106660 4.592570 4.876334 4.773068 4.422095 5.118351 5.429917 3.110091 2.548432 7.017363 6.778169 2.533437 3.089648 7.693559 7.923983 0.000000 10.451749 12.579307 11.446499 4.248595 5.279125 2.806124 6.687418 2.178284 7.814107 1.107931 9.194244 2.168530 10.322350 3.425533 2.700233 4.607805 4.096163 4.879711 4.443456 4.778429 5.452988 5.167861 2.578927 3.128979 6.815541 7.033690 3.091006 2.523817 7.933782 7.760828 1.779155 0.000000 2.861361 4.341749 3.098798 5.231286 4.215059 6.645374 2.762879 7.774606 2.177740 9.164759 1.108256 10.320896 2.133785 10.993585 10.928859 12.142297 12.083764 12.654525 5.116602 5.398096 4.752434 4.423608 6.785448 6.991626 2.531745 3.070494 7.888961 7.716873 3.092684 2.540983 9.389045 9.260560 0.000000 3.369268 3.981523 2.544745 5.327392 4.283360 6.724908 2.853829 7.865744 2.197296 9.242495 1.108360 10.402069 2.173981 10.878115 11.205506 12.046763 12.344205 12.738859 5.522371 5.210483 4.457459 4.812216 7.080525 6.830943 3.197445 2.632582 7.787336 8.016502 2.524523 3.093623 9.290537 9.499963 1.781713 0.000000 12.337353 13.969937 12.702460 5.635412 6.904999 4.586532 8.065435 3.418010 9.355241 2.754774 10.556640 2.177751 11.853301 1.097638 3.432030 2.176990 3.916810 3.442488 6.067683 5.367680 6.795993 7.365447 5.247264 4.434882 8.376192 7.878014 2.961388 4.070725 9.279371 9.719281 2.524242 3.753643 10.748406 10.465847 0.000000 12.162674 14.361865 13.164457 5.803793 7.077444 4.704162 8.267127 3.530730 9.553529 2.762887 10.775938 2.177685 12.007624 3.432280 1.097514 3.917613 2.177511 3.442864 5.585047 6.210693 7.492185 6.987088 4.554243 5.316178 8.118038 8.555635 4.173204 3.136716 9.866070 9.504524 3.726151 2.486391 10.630261 11.064136 4.340211 0.000000 14.572855 16.200644 14.881718 7.737058 9.138525 6.807582 10.182950 5.409434 11.570952 4.732922 12.671887 3.455175 14.043493 2.177995 3.916306 1.096210 3.438087 2.179855 7.946339 7.404422 9.153536 9.600859 7.408205 6.841292 10.346137 9.929983 4.927994 5.680907 11.587339 11.956796 4.811994 5.559622 12.751255 12.529653 2.504037 5.013793 0.000000 14.425049 16.540260 15.278481 7.860566 9.269589 6.887311 10.343569 5.481182 11.732016 4.737329 12.855358 3.454618 14.174144 3.915389 2.178239 3.438105 1.096213 2.179430 7.583534 8.037237 9.682281 9.313259 6.933764 7.443548 10.137884 10.476347 5.739321 5.052568 12.062895 11.782600 5.538515 4.794558 12.651636 13.034183 5.012995 2.504191 4.346226 0.000000 15.511505 17.378450 16.056454 8.662389 10.140680 7.726239 11.174376 6.209392 12.617048 5.471237 13.701677 3.950190 15.090049 3.444340 3.444885 2.182802 2.182335 1.095882 8.581102 8.536329 10.381742 10.422398 8.081697 8.052331 11.114882 11.074577 6.039520 6.070434 12.815156 12.860777 5.952323 5.955982 13.605008 13.689931 4.348546 4.348699 2.514495 2.513808 0.000000 3.249030 2.055076 1.017697 7.633072 6.431274 8.941648 5.128102 10.170549 4.017577 11.481249 2.774350 12.700168 2.170191 13.148792 13.547143 14.346481 14.713680 15.092450 7.887002 7.536190 6.408813 6.812020 9.227568 8.918126 5.493990 4.985610 10.097233 10.380545 3.983314 4.587867 11.432646 11.702426 3.411738 2.417569 12.664721 13.391894 14.789710 15.417808 16.052698 0.000000 1.993125 1.014782 1.900891 8.597553 7.166034 9.720958 6.116185 11.122617 4.642611 12.286981 3.780477 13.645545 2.266631 14.312152 14.387834 15.596017 15.666020 16.239080 8.798832 8.843003 7.176132 7.116556 9.693527 9.718579 6.391018 6.459264 11.311884 11.298774 4.654767 4.551250 12.253217 12.263696 4.265070 4.239593 13.911176 14.049931 16.172271 16.291944 17.257967 2.789664 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:4,5,6,7,18,8,16,17,9,10,14,15,11,12,13,3,1,2/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:41O1ONCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s10;s1s3s11;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1314514 0.0660392 0.0655225 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= 11935 NPrTT= 59787 LenC2= 8772 LenP2D= 27693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 208 208 208 208 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.096417912768 -789.002885253981 0.093532658788 -789.341817481830 -0.338932227849 -789.270383283007 0.071434198823 -789.462246957233 -0.191863674226 -789.513853453436 -0.051606496202 -789.514587338512 -0.000733885077 -789.514858770065 -0.000271431552 -789.514864389686 -0.000005619621 -789.514800703570 0.000063686115 -789.514800282915 0.000000420655 -789.514800960368 -0.000000677453 -789.514800965455 -0.000000005087 -789.514801007163 -0.000000041708 -789.514801009025 -0.000000001862 -789.514801009118 -0.000000000093 -789.514801009161 -0.000000000042 -789.514801009 17 7.854145095272e+02 -4.107642819595e+03 1.397949030303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860224. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.72D+02 8.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.95D+01 2.24D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.54D-01 6.91D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.34D-05 1.14D-03. 58 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.12D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.67D-13 7.43D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.57D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.23D-15 Solved reduced A of dimension 556 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.468 -4.397 159.047 23.879 5.715 126.036 330.859 -5.096 329.103 55.163 20.665 220.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.900S 2017-10-25T18:32:53.000+02:00 -18.81028 -18.74558 -14.08324 -10.01152 -9.92137 -9.91022 -9.90278 -9.90268 -9.90141 -9.90079 -9.89990 -9.89987 -9.89613 -9.89580 -9.89163 -9.89157 -9.89050 -9.89022 -1.01503 -0.93435 -0.79776 -0.77333 -0.73839 -0.72328 -0.70014 -0.67132 -0.66907 -0.63688 -0.60075 -0.57917 -0.54742 -0.54117 -0.52321 -0.51659 -0.51206 -0.48757 -0.45387 -0.45278 -0.43569 -0.42374 -0.40886 -0.40408 -0.39646 -0.38330 -0.37518 -0.37285 -0.36841 -0.36373 -0.35301 -0.35070 -0.34482 -0.33420 -0.32474 -0.31919 -0.31017 -0.30260 -0.29909 -0.29408 -0.29081 -0.28565 -0.28374 -0.28081 -0.27670 -0.26761 -0.22416 -0.22145 -0.21229 -0.19873 -0.03386 -0.03186 -0.02981 0.00386 0.05140 0.07902 0.08079 0.08721 0.09307 0.09560 0.10021 0.10460 0.11547 0.12212 0.13119 0.13145 0.13832 0.13960 0.14267 0.14628 0.15225 0.15828 0.16475 0.16625 0.16988 0.17563 0.17959 0.18401 0.18939 0.19106 0.19695 0.20749 0.21318 0.21813 0.22280 0.22840 0.23967 0.24020 0.24236 0.26256 0.26730 0.26891 0.27748 0.28554 0.29933 0.30129 0.30277 0.30479 0.30630 0.31165 0.32899 0.33547 0.34047 0.34503 0.35328 0.36024 0.36375 0.37184 0.37601 0.37882 0.38100 0.39126 0.40184 0.40758 0.41088 0.41550 0.42689 0.43452 0.43765 0.44033 0.44830 0.46176 0.46886 0.48368 0.48591 0.49768 0.50851 0.51125 0.51284 0.51788 0.53478 0.54820 0.56543 0.57049 0.57911 0.61558 0.62191 0.63177 0.64409 0.65498 0.66438 0.67109 0.68450 0.74212 0.75239 0.76588 0.76916 0.80644 0.82964 0.84397 0.85653 0.87026 0.90589 0.91722 0.92067 0.92163 0.93955 0.95509 0.96275 0.96763 0.97536 0.99409 1.00224 1.00694 1.02278 1.03374 1.04880 1.05449 1.07240 1.11002 1.11437 1.13037 1.14419 1.15628 1.16099 1.16882 1.18044 1.19528 1.20901 1.22687 1.25772 1.30920 1.31163 1.34036 1.37092 1.43361 1.49084 1.54432 1.60742 1.67085 22.33519 22.42499 22.51126 22.54185 22.55736 22.56824 22.60214 22.63099 22.64986 22.66620 22.67855 22.68193 22.68440 22.69088 22.78138 31.40595 41.44475 41.54424 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 N 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 H H H H H -0.326746 -0.380081 -0.327677 -0.387220 -0.384709 -0.364470 -0.369439 -0.390495 -0.372107 -0.565886 -0.503934 0.504797 0.287650 -0.411145 -0.420005 -0.230993 -0.228339 -0.244753 0.197387 0.193903 0.195013 0.200090 0.195511 0.191790 0.194057 0.190934 0.209858 0.211304 0.204054 0.240544 0.204569 0.206517 0.235622 0.203533 0.230065 0.231037 0.222011 0.222257 0.226236 0.330829 0.378432 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 O O N C C C C C C C C C C C C C C C -0.326746 -0.001649 0.003153 0.004069 0.010393 0.022832 0.015552 0.030667 0.072491 -0.154801 -0.064779 0.504797 0.287650 -0.181080 -0.188968 -0.008982 -0.006082 -0.018517 0.00000 -6.39163388e-01 1.05771419e+00 -4.08419693e-01 2.44467850e+02 -4.39730133e+00 1.59046588e+02 2.38793404e+01 5.71466977e+00 1.26035766e+02 -16.1166 -4.4332 -0.0005 0.0006 0.0010 2.6575 8.5176 15.3947 23.1180 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 2.4398 15.0407 23.0619 25.9401 47.4383 50.7560 60.1840 97.3660 100.7636 116.7920 139.3224 143.6340 147.8539 179.9422 222.8121 258.3189 292.8288 310.4825 332.8777 373.4123 394.4390 402.8638 437.1769 460.8819 507.5116 517.3526 584.1831 617.5061 622.5205 705.1482 721.9721 722.8250 730.8494 748.4145 759.2114 785.5239 809.2307 841.7408 853.3369 911.3268 914.5627 934.6427 972.6301 974.6070 989.1054 989.7708 992.6058 999.0732 1010.2383 1025.2151 1031.4530 1054.1213 1057.8362 1076.7294 1080.5996 1085.3328 1099.4051 1108.8659 1170.9004 1185.5123 1192.1424 1202.2656 1214.9604 1216.3510 1240.3507 1246.1775 1269.4709 1277.7443 1278.1174 1285.0105 1291.8238 1295.2834 1308.8443 1326.0704 1330.4345 1344.3723 1352.6919 1354.5556 1368.0653 1381.9673 1439.6917 1446.2824 1460.6177 1461.0200 1465.1739 1468.7500 1476.8165 1482.6302 1484.6740 1488.6423 1490.3207 1573.6881 1592.3434 1614.0106 2948.8050 2950.7474 2952.7838 2961.6748 2967.6110 2975.6100 2977.4305 2983.5929 2985.8679 2992.4438 3005.0968 3017.7164 3027.8002 3034.2710 3047.7225 3061.4584 3111.5380 3113.5419 3129.5760 3141.2077 3160.3598 3221.8454 3621.1531 4.6631 3.7386 4.9733 5.1457 2.3901 3.0846 4.1627 2.4038 2.1018 4.0264 2.0081 2.9006 3.3375 5.7644 3.9943 4.5941 4.1874 3.1014 2.3258 1.4890 3.3374 2.8140 3.5373 2.6765 1.2839 2.5306 4.3094 6.3542 2.7893 1.7302 1.1265 3.1255 1.1438 1.1572 1.9584 1.2392 3.8408 1.3201 1.2504 1.5059 1.4730 3.6490 4.4035 1.4079 2.0898 3.7714 1.3287 2.9666 3.9782 2.3662 3.4917 1.4904 2.6223 2.3596 2.1011 4.9966 1.4232 1.2757 1.0524 1.1142 1.5933 1.2758 1.4244 2.3931 1.3509 1.3381 1.2410 1.2194 1.1064 1.1275 1.1139 1.1250 1.3663 1.2561 1.4080 1.4944 1.6330 1.6402 2.1503 7.8627 2.1763 1.1193 1.0768 1.0728 1.0700 1.0983 1.1079 2.2658 1.1023 1.1050 1.9724 3.5853 6.0426 6.1930 1.0587 1.0588 1.0592 1.0592 1.0588 1.0596 1.0592 1.0820 1.0808 1.0942 1.1006 1.1023 1.0998 1.1047 1.1048 1.1036 1.0871 1.0867 1.0907 1.0958 1.1015 1.0631 1.0830 0.0000 0.0005 0.0016 0.0020 0.0032 0.0047 0.0089 0.0134 0.0126 0.0324 0.0230 0.0353 0.0430 0.1100 0.1168 0.1806 0.2116 0.1761 0.1518 0.1223 0.3059 0.2691 0.3983 0.3350 0.1948 0.3991 0.8665 1.4276 0.6369 0.5069 0.3460 0.9621 0.3599 0.3819 0.6651 0.4505 1.4819 0.5511 0.5365 0.7369 0.7259 1.8781 2.4544 0.7879 1.2046 2.1768 0.7713 1.7446 2.3921 1.4653 2.1887 0.9758 1.7289 1.6118 1.4456 3.4678 1.0135 0.9242 0.8501 0.9226 1.3342 1.0865 1.2388 2.0861 1.2245 1.2243 1.1783 1.1730 1.0649 1.0969 1.0952 1.1120 1.3790 1.3014 1.4684 1.5913 1.7605 1.7732 2.3712 8.8474 2.6577 1.3794 1.3535 1.3492 1.3533 1.3959 1.4237 2.9345 1.4316 1.4428 2.5811 5.2314 9.0270 9.5053 5.4238 5.4317 5.4410 5.4740 5.4941 5.5277 5.5326 5.6747 5.6775 5.7730 5.8558 5.9146 5.9403 5.9926 6.0460 6.0941 6.2012 6.2066 6.2939 6.3704 6.4818 6.5019 8.3670 1.2744 1.8238 0.2148 1.3692 0.8437 0.0542 2.2090 0.3109 0.1921 0.3413 0.0016 0.0862 0.2294 5.3139 25.2349 20.1829 1.0232 24.0491 1.0331 61.5902 9.6018 0.0156 0.6706 29.0793 124.3370 53.7559 5.8414 0.0727 6.5335 52.7981 13.1875 3.5680 0.6316 3.4875 44.7538 0.4973 3.0557 0.9488 0.0445 7.9311 1.5867 19.1527 30.3343 0.6976 4.7910 0.6306 0.4066 23.4012 8.4396 1.5736 26.5339 3.0833 5.3811 1.5906 0.0635 0.2735 12.8659 6.0246 0.0811 0.2084 7.9499 32.6888 1.0069 0.2755 1.5523 0.6553 5.9479 2.2139 0.4330 9.0214 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