Gaussian 09 GINC-KIMIK2032 CBGUSER 000264903 EM64L-G09RevD.01 5-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 248.19139999999987 0 1 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23799.inp" -scrdir="/scratch/" chk=000264903.chk nprocshared=4 mem=7GB #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 000264903 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 5 34 18 20 4 5 6 12 7 11 10 21 8 22 23 9 13 9 24 25 14 11 26 27 28 29 30 31 15 32 33 15 16 17 19 35 18 36 19 37 38 39 40 1.4378 0.9744 1.3776 1.4475 1.5381 1.5735 1.5418 1.5326 1.4427 1.3427 1.5487 1.1063 1.5433 1.1118 1.1033 1.3666 1.5141 1.4899 1.1094 1.1108 1.4678 1.5048 1.1019 1.1109 1.0753 1.0936 1.0982 1.096 1.5116 1.1054 1.106 1.4285 1.393 1.387 1.3958 1.0885 1.407 1.0821 1.4099 1.087 1.0979 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 18 4 4 4 5 5 6 3 3 7 1 1 1 3 3 10 3 3 3 8 8 22 4 4 9 6 6 6 9 9 24 7 7 8 5 5 5 11 11 26 4 4 10 3 3 3 29 29 30 7 7 7 15 15 32 9 9 15 13 13 14 14 14 19 15 15 18 2 2 17 16 16 18 2 2 2 38 38 39 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 20 5 6 12 6 12 12 7 11 11 3 10 21 10 21 21 8 22 23 22 23 23 9 13 13 9 24 25 24 25 25 8 14 14 11 26 27 26 27 27 10 28 28 29 30 31 30 31 31 15 32 33 32 33 33 15 16 16 14 17 17 19 35 35 18 36 36 17 19 19 18 37 37 38 39 40 39 40 40 110.7703 118.0518 102.8207 109.0273 110.2886 113.912 109.0063 111.4446 115.7465 112.6613 131.2959 112.8677 104.4921 107.7696 106.3212 112.3653 112.8304 112.7222 108.17 110.4435 109.1692 109.5025 106.6335 121.5581 127.134 111.2828 112.2798 109.3117 110.0107 110.1197 109.0726 105.8445 124.4712 109.2646 126.2623 105.4333 111.7976 109.5174 112.3414 110.9162 106.8724 111.9384 127.6025 120.4119 111.9124 110.8036 111.581 107.4655 108.2264 106.6114 102.2494 111.8222 111.7177 112.2143 112.0433 106.8941 107.7619 131.7875 120.4506 109.4391 129.0411 121.5198 119.052 120.7001 120.2479 116.672 121.1549 122.1731 124.8961 112.2572 122.8466 119.4588 121.3499 119.1912 101.7701 110.3347 110.3372 110.9979 110.9849 111.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 34 34 34 20 20 18 18 18 5 5 6 6 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 6 6 6 3 3 11 11 3 3 7 7 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 4 9 9 9 6 6 24 24 25 25 7 7 8 8 5 5 26 26 27 27 7 7 32 32 33 33 9 9 16 16 9 9 15 15 13 13 14 14 14 14 35 35 15 15 36 36 2 2 17 17 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 3 10 21 17 19 38 39 40 7 11 7 11 7 11 1 10 21 1 10 21 1 10 21 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 9 13 9 13 10 28 10 28 11 26 27 11 26 27 11 26 27 9 24 25 9 24 25 9 24 25 8 14 8 14 15 32 33 15 32 33 7 14 7 14 7 14 15 16 15 16 4 28 4 28 4 28 14 17 14 17 14 17 13 17 13 17 19 35 19 35 18 36 18 36 18 37 18 37 2 19 2 19 16 37 16 37 69.3784 -175.5326 -55.2896 -0.3366 179.7046 -179.8466 62.2762 -61.9833 -166.7839 7.6794 -45.572 128.8913 77.0981 -108.4387 105.0411 -8.9438 -132.8385 -12.7761 -126.761 109.3444 -137.9257 108.0894 -15.8053 55.9981 -64.8063 178.843 170.1824 49.3779 -66.9727 -65.9754 173.2201 56.8695 -179.8435 -59.9166 58.7135 67.974 -172.0991 -53.469 -58.6021 61.3248 179.9549 19.3564 -162.6293 -153.8377 24.1766 -3.1325 179.3851 170.2252 -7.2572 -112.0564 125.5916 7.3362 7.5418 -114.8101 126.9344 131.1468 8.7949 -109.4606 -39.7374 -162.2493 81.9329 80.4943 -42.0176 -157.8354 -163.1068 74.3814 -41.4365 -1.7065 178.7582 179.9923 0.457 -178.6615 61.0949 -58.6701 -0.4773 -120.7209 119.5141 12.1477 -168.3964 134.2012 -46.3429 -110.0568 69.3992 -0.2362 179.7969 -179.7611 0.2721 -2.9773 174.71 119.0241 -63.2886 -121.4378 56.2495 0.3191 -179.675 120.2893 -59.7048 -119.4447 60.5612 -0.0754 179.9193 179.8959 -0.1094 -179.9338 0.0662 0.1029 -179.8972 -179.9422 -0.0126 0.0643 179.9939 -0.0569 -179.9951 179.9432 0.005 -179.9728 -0.0181 0.0984 -179.9469 179.9746 -0.0859 0.0147 179.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11304 LenP2D= 36671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.42D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00337 0.00507 0.00870 0.00915 0.01045 0.01072 0.01155 0.01241 0.01383 0.01437 0.01632 0.01675 0.01830 0.01982 0.01988 0.02028 0.02058 0.02136 0.02162 0.02163 0.03009 0.03446 0.03676 0.04212 0.04663 0.04674 0.05066 0.05182 0.05479 0.05525 0.05620 0.05893 0.06029 0.06516 0.07102 0.07812 0.08020 0.08062 0.08467 0.08500 0.08685 0.09182 0.09337 0.09936 0.10590 0.11163 0.11997 0.14513 0.15249 0.15891 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16026 0.16058 0.16182 0.17022 0.19826 0.21356 0.22426 0.23302 0.23851 0.24304 0.24671 0.24903 0.24980 0.25545 0.26488 0.27168 0.27553 0.27741 0.28754 0.29077 0.29995 0.30440 0.30679 0.32295 0.32416 0.32541 0.32558 0.32667 0.32985 0.33049 0.33107 0.33248 0.33381 0.33894 0.33937 0.34122 0.34299 0.34393 0.34407 0.34975 0.35050 0.35154 0.35804 0.36513 0.37328 0.38041 0.39050 0.40445 0.41918 0.43067 0.45113 0.45651 0.46654 0.47989 0.50922 0.52187 0.53026 RFO step: Lambda=-5.76635095D-08. 1 2 0.00065144 0.00000030 0.00000290 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.78823 1.87225 2.65951 2.76470 2.90996 2.97423 2.93368 2.93970 2.73427 2.58575 2.93914 2.09882 2.94080 2.09153 2.09675 2.62471 2.88178 2.85650 2.09442 2.09823 2.77380 2.87045 2.09676 2.08995 2.06973 2.09242 2.08603 2.08904 2.88014 2.09396 2.09474 2.70085 2.67683 2.65338 2.66252 2.07068 2.68853 2.06841 2.68341 2.06786 2.07880 2.09358 2.09354 1.90061 2.05270 1.78833 1.91698 1.91762 2.00961 1.89065 1.93459 2.05191 1.93769 2.29345 1.98949 1.84517 1.90399 1.83433 1.92716 1.96268 1.94876 1.89438 1.93440 1.89079 1.90764 1.88627 2.12257 2.23623 1.92430 1.94511 1.90891 1.92466 1.92091 1.91803 1.84358 2.15644 1.90837 2.21801 1.81521 1.94737 1.90412 1.96151 1.96895 1.86747 1.94921 2.19077 2.14271 1.93360 1.94322 1.93467 1.88889 1.88868 1.87255 1.79568 1.95322 1.95018 1.95659 1.95127 1.85934 1.89556 2.29664 2.09098 1.90072 2.26313 2.11933 2.08128 2.11208 2.08982 2.06163 2.10449 2.11706 2.16823 2.00364 2.11131 2.10182 2.12094 2.06042 1.83586 1.94458 1.94478 1.91332 1.91316 1.91074 1.11958 3.12543 -1.04330 0.00088 -3.14072 3.13989 1.06809 -1.07159 -2.81882 0.30700 -0.67486 2.45096 1.45759 -1.69978 1.60302 -0.40921 -2.52984 -0.47713 -2.48936 1.67320 -2.65385 1.61711 -0.50352 0.98729 -1.09575 3.11854 2.99456 0.91152 -1.15737 -1.13504 3.06511 0.99621 -3.11376 -1.01075 1.07237 1.22879 -2.95139 -0.86827 -0.99180 1.11121 -3.08886 0.17247 -2.98442 -2.94950 0.17680 -0.07394 3.10077 3.04901 -0.05946 -1.73527 2.42943 0.36980 0.37469 -1.74380 2.47976 2.47195 0.35346 -1.70617 -0.79820 -2.92613 1.33695 1.28696 -0.84098 -2.86107 -2.94477 1.21048 -0.80961 0.03066 -3.13850 -3.09811 0.01592 3.13902 1.03527 -1.04826 -0.01646 -2.12021 2.07945 0.29235 -2.81664 2.41333 -0.69566 -1.84662 1.32757 -0.00856 3.13595 3.10424 -0.03444 -0.19655 2.91298 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-0.00086 -0.00088 -0.00104 -0.00112 -0.00113 -0.00007 -0.00004 -0.00012 0.00005 0.00007 0.00000 0.00004 0.00007 -0.00001 0.00008 -0.00010 -0.00028 -0.00047 -0.00001 -0.00015 -0.00012 0.00039 0.00024 0.00027 -0.00016 0.00005 -0.00027 -0.00005 -0.00021 0.00000 0.00036 0.00027 0.00016 0.00008 0.00056 0.00035 0.00054 0.00034 0.00042 0.00021 -0.00016 -0.00009 -0.00001 0.00006 0.00006 0.00012 -0.00010 -0.00016 -0.00003 -0.00009 0.00019 0.00007 0.00010 -0.00002 -0.00003 -0.00001 0.00005 0.00006 -0.00008 -0.00006 0.00005 0.00006 0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 2.78816 1.87230 2.65939 2.76472 2.90997 2.97444 2.93377 2.93957 2.73436 2.58570 2.93909 2.09887 2.94082 2.09149 2.09682 2.62466 2.88182 2.85648 2.09442 2.09821 2.77383 2.87054 2.09676 2.08995 2.06976 2.09244 2.08602 2.08907 2.88014 2.09396 2.09474 2.70085 2.67683 2.65334 2.66249 2.07069 2.68856 2.06846 2.68340 2.06788 2.07879 2.09360 2.09356 1.90045 2.05253 1.78843 1.91683 1.91767 2.00965 1.89076 1.93447 2.05182 1.93774 2.29349 1.98975 1.84521 1.90396 1.83438 1.92698 1.96256 1.94871 1.89445 1.93438 1.89088 1.90756 1.88625 2.12260 2.23616 1.92434 1.94508 1.90882 1.92475 1.92095 1.91796 1.84364 2.15643 1.90834 2.21804 1.81536 1.94727 1.90425 1.96154 1.96875 1.86746 1.94924 2.19087 2.14258 1.93353 1.94322 1.93469 1.88891 1.88865 1.87261 1.79565 1.95333 1.95001 1.95668 1.95126 1.85934 1.89558 2.29660 2.09100 1.90072 2.26317 2.11929 2.08128 2.11212 2.08978 2.06170 2.10450 2.11699 2.16819 2.00374 2.11125 2.10185 2.12091 2.06042 1.83580 1.94456 1.94476 1.91338 1.91322 1.91074 1.11924 3.12530 -1.04357 0.00068 -3.14086 3.14004 1.06822 -1.07142 -2.81927 0.30661 -0.67528 2.45060 1.45695 -1.70035 1.60393 -0.40850 -2.52891 -0.47612 -2.48854 1.67423 -2.65279 1.61797 -0.50244 0.98764 -1.09553 3.11875 2.99495 0.91178 -1.15713 -1.13458 3.06544 0.99653 -3.11405 -1.01105 1.07214 1.22830 -2.95188 -0.86869 -0.99233 1.11067 -3.08932 0.17272 -2.98373 -2.94932 0.17741 -0.07407 3.10087 3.04896 -0.05930 -1.73639 2.42824 0.36860 0.37390 -1.74466 2.47888 2.47091 0.35235 -1.70730 -0.79827 -2.92618 1.33684 1.28701 -0.84090 -2.86107 -2.94473 1.21055 -0.80962 0.03074 -3.13860 -3.09839 0.01546 3.13901 1.03512 -1.04838 -0.01608 -2.11997 2.07973 0.29219 -2.81659 2.41306 -0.69571 -1.84683 1.32758 -0.00820 3.13622 3.10441 -0.03436 -0.19599 2.91333 1.91302 -1.26084 -2.25704 0.85229 0.01078 -3.13422 2.11238 -1.03263 -2.08416 1.05402 -0.00235 -3.14087 3.13680 -0.00172 -3.14139 -0.00244 0.00329 -3.14094 -3.13893 0.00173 -0.00112 3.13954 -0.00206 3.13950 -3.14105 0.00051 -3.13915 0.00238 0.00337 -3.13827 3.14073 -0.00083 -0.00081 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.003427 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002314e-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 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 5 34 18 20 4 5 6 12 7 11 10 21 8 22 23 9 13 9 24 25 14 11 26 27 28 29 30 31 15 32 33 15 16 17 19 35 18 36 19 37 38 39 40 1.4755 0.9908 1.4074 1.463 1.5399 1.5739 1.5524 1.5556 1.4469 1.3683 1.5553 1.1107 1.5562 1.1068 1.1096 1.3889 1.525 1.5116 1.1083 1.1103 1.4678 1.519 1.1096 1.106 1.0953 1.1073 1.1039 1.1055 1.5241 1.1081 1.1085 1.4292 1.4165 1.4041 1.4089 1.0958 1.4227 1.0946 1.42 1.0943 1.1001 1.1079 1.1079 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 18 4 4 4 5 5 6 3 3 7 1 1 1 3 3 10 3 3 3 8 8 22 4 4 9 6 6 6 9 9 24 7 7 8 5 5 5 11 11 26 4 4 10 3 3 3 29 29 30 7 7 7 15 15 32 9 9 15 13 13 14 14 14 19 15 15 18 2 2 17 16 16 18 2 2 2 38 38 39 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 20 5 6 12 6 12 12 7 11 11 3 10 21 10 21 21 8 22 23 22 23 23 9 13 13 9 24 25 24 25 25 8 14 14 11 26 27 26 27 27 10 28 28 29 30 31 30 31 31 15 32 33 32 33 33 15 16 16 14 17 17 19 35 35 18 36 36 17 19 19 18 37 37 38 39 40 39 40 40 108.8967 117.6113 102.464 109.835 109.8716 115.1423 108.3263 110.8439 117.566 111.0213 131.4048 113.9894 105.7206 109.0904 105.0991 110.418 112.4532 111.6558 108.5398 110.8329 108.3342 109.2998 108.0752 121.6144 128.1266 110.2542 111.4465 109.3724 110.2748 110.0598 109.8948 105.6293 123.5547 109.3414 127.0824 104.0041 111.5763 109.0979 112.386 112.8123 106.998 111.6814 125.5221 122.7681 110.7871 111.3383 110.8486 108.2253 108.2132 107.2892 102.8847 111.9115 111.737 112.1042 111.7994 106.5321 108.6078 131.5877 119.8043 108.9031 129.668 121.4287 119.2487 121.0131 119.7381 118.123 120.5782 121.2988 124.2303 114.8003 120.9694 120.4257 121.5207 118.0536 105.1872 111.4164 111.4274 109.6252 109.6162 109.4774 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 34 34 34 20 20 18 18 18 5 5 6 6 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 6 6 6 3 3 11 11 3 3 7 7 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 4 9 9 9 6 6 24 24 25 25 7 7 8 8 5 5 26 26 27 27 7 7 32 32 33 33 9 9 16 16 9 9 15 15 13 13 14 14 14 14 35 35 15 15 36 36 2 2 17 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 3 10 21 17 19 38 39 40 7 11 7 11 7 11 1 10 21 1 10 21 1 10 21 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 9 13 9 13 10 28 10 28 11 26 27 11 26 27 11 26 27 9 24 25 9 24 25 9 24 25 8 14 8 14 15 32 33 15 32 33 7 14 7 14 7 14 15 16 15 16 4 28 4 28 4 28 14 17 14 17 14 17 13 17 13 17 19 35 19 35 18 36 18 36 18 37 18 37 2 19 2 19 16 37 16 64.1472 179.0738 -59.7764 0.0503 -179.9499 179.9022 61.1969 -61.3975 -161.5067 17.5897 -38.6667 140.4297 83.5137 -97.3899 91.846 -23.4461 -144.9489 -27.3377 -142.6298 95.8673 -152.0545 92.6534 -28.8495 56.5676 -62.7817 178.6794 171.5756 52.2263 -66.3126 -65.033 175.6177 57.0788 -178.4053 -57.9115 61.442 70.4043 -169.1019 -49.7485 -56.8262 63.6676 -176.9789 9.8818 -170.9947 -168.9937 10.1298 -4.2366 177.6611 174.6954 -3.4068 -99.4235 139.1964 21.1882 21.4679 -99.9122 142.0797 141.6321 20.252 -97.7562 -45.7336 -167.6552 76.6018 73.7373 -48.1843 -163.9273 -168.7228 69.3555 -46.3874 1.7567 -179.8226 -177.5084 0.9124 179.8524 59.3165 -60.0606 -0.9432 -121.4791 119.1437 16.7504 -161.3817 138.2735 -39.8586 -105.8036 76.0644 -0.4904 179.6766 177.8599 -1.9731 -11.2618 166.9014 109.5768 -72.26 -129.343 48.8202 0.6271 -179.5722 121.0306 -59.1687 -119.4168 60.3839 -0.129 -179.9492 179.7271 -0.0931 -179.9996 -0.1436 0.1828 -179.9612 -179.8461 0.1001 -0.067 179.8791 -0.1135 179.8837 -179.9713 0.0259 -179.8623 0.138 0.192 -179.8077 179.9515 -0.0458 -0.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.309924 0.000000 2.510325 8.349948 0.000000 3.339813 7.442952 1.538122 0.000000 1.437838 9.748788 1.573515 2.432260 0.000000 2.775223 8.055370 1.541815 2.507851 2.611490 0.000000 4.525955 6.009495 2.524922 1.442740 3.774253 2.876966 0.000000 4.282464 6.706575 2.568512 2.965153 3.979420 1.543317 2.528276 0.000000 4.861231 5.585376 2.866707 2.452084 4.323540 2.518980 1.366564 1.489925 0.000000 2.362274 9.707986 2.498813 2.361588 1.548699 3.693165 3.777326 4.833407 4.725105 0.000000 3.300003 8.298360 2.400000 1.342685 2.429686 3.531474 2.537938 4.237142 3.707898 1.504833 0.000000 3.691720 8.566174 1.532554 2.519779 2.528910 2.540410 3.192271 3.112608 3.416654 3.454758 3.379341 0.000000 5.869014 5.068858 3.964688 2.647919 5.080131 4.376550 1.514111 3.818325 2.379517 4.739969 3.281649 4.454412 0.000000 6.289401 4.135640 4.312064 3.691658 5.762911 3.926096 2.312064 2.638468 1.467833 6.021339 4.828348 4.695551 2.400585 0.000000 6.791405 3.681486 4.807253 3.771382 6.127472 4.805340 2.355548 3.783942 2.339765 6.034381 4.642456 5.192286 1.511586 1.428513 0.000000 7.319258 3.613391 5.423059 5.006566 6.908178 4.763693 3.678038 3.281392 2.611517 7.311081 6.182420 5.706352 3.722091 1.392999 2.449094 0.000000 8.155515 2.468866 6.188907 5.111970 7.496674 6.160158 3.723273 5.043376 3.664000 7.318399 5.877076 6.499431 2.617219 2.456847 1.387002 2.859656 0.000000 8.945800 1.377649 6.977436 6.102472 8.382603 6.687553 4.662645 5.363029 4.209083 8.391229 7.012098 7.232645 3.838776 2.765669 2.378095 2.423163 1.406979 0.000000 8.601844 2.314507 6.677288 6.081272 8.150097 6.120631 4.668562 4.662644 3.828019 8.408532 7.161276 6.915396 4.287534 2.403590 2.794813 1.395842 2.473681 1.409854 0.000000 10.995320 1.447457 9.047089 7.964328 10.360492 8.944525 6.588378 7.707813 6.437309 10.118535 8.645412 9.268926 5.392418 5.071356 4.248215 4.839432 2.865931 2.422512 3.658975 0.000000 2.064546 10.541291 2.241604 3.292227 1.106350 3.293973 4.607490 4.647784 5.107996 2.225330 3.278306 2.551769 5.898618 6.547470 6.941073 7.653714 8.305273 9.176642 8.913055 11.161537 0.000000 2.432267 8.278478 2.163896 2.763067 2.754764 1.111818 3.184671 2.178260 2.939809 3.624043 3.519659 3.484270 4.590939 4.256259 5.057264 5.089782 6.381630 6.929516 6.401369 9.135558 3.627661 0.000000 2.901825 8.878592 2.186937 3.476650 2.924646 1.103272 3.920260 2.176217 3.443739 4.286184 4.415065 2.771116 5.421391 4.777975 5.775212 5.437576 7.106779 7.527716 6.827517 9.844267 3.304112 1.776399 0.000000 4.756762 6.673812 3.497697 3.847048 4.747352 2.178343 3.314675 1.109443 2.141948 5.605950 5.034780 4.171399 4.449513 2.879225 4.164268 3.147736 5.290798 5.394086 4.513548 7.780747 5.464945 2.396302 2.604463 0.000000 4.918071 6.864991 3.006762 3.616153 4.467143 2.188390 3.174981 1.110825 2.129656 5.459613 4.931628 2.996494 4.369095 3.005489 4.206762 3.410641 5.377867 5.568616 4.763160 7.926840 4.917981 3.075686 2.407407 1.771371 0.000000 3.164540 10.372605 3.222452 3.115123 2.209093 4.581990 4.508875 5.696003 5.540239 1.101925 2.177021 3.779944 5.330535 6.798920 6.704641 8.117204 7.943723 9.080294 9.175650 10.699040 2.392279 4.647207 5.078860 6.550342 6.197189 0.000000 2.310784 10.228711 3.294860 3.122617 2.186792 4.189163 4.439374 5.398455 5.335975 1.110872 2.166136 4.440853 5.342542 6.601415 6.611344 7.861493 7.864287 8.929046 8.947845 10.622174 2.892353 3.827176 4.756449 6.012768 6.149633 1.777313 0.000000 4.207876 8.198927 3.445909 2.172811 3.450178 4.489795 2.962564 5.027377 4.254660 2.249252 1.075324 4.343456 3.211736 5.142633 4.668706 6.520245 5.749193 6.993859 7.339831 8.375828 4.259328 4.381416 5.430446 5.763794 5.761942 2.672141 2.617107 0.000000 3.800123 9.357203 2.189864 3.486946 2.851019 2.800624 4.164762 3.501023 4.164757 4.074176 4.288500 1.093568 5.486853 5.445623 6.110263 6.302200 7.411137 8.029233 7.567565 10.148007 2.554523 3.778706 2.580246 4.443966 3.191127 4.350556 4.976272 5.302322 0.000000 4.582177 7.706416 2.179490 2.771647 3.496013 2.807318 2.919186 2.787004 2.918578 4.283159 3.861094 1.098165 4.037197 3.991266 4.535896 4.909590 5.769330 6.405469 6.062477 8.450398 3.641321 3.835694 3.131880 3.871585 2.435811 4.650898 5.268963 4.710659 1.767124 0.000000 4.095315 8.995884 2.187581 2.772895 2.727681 3.502866 3.600523 4.099548 4.138418 3.288672 3.283800 1.095984 4.639404 5.331706 5.576114 6.438312 6.827358 7.696816 7.549785 9.557053 2.549701 4.326912 3.786633 5.181388 4.014588 3.298778 4.371089 4.136846 1.773925 1.759346 0.000000 6.342336 5.398040 4.298589 3.008741 5.351411 4.988614 2.181481 4.509658 3.141846 4.912195 3.483858 4.483184 1.105429 3.168006 2.184112 4.421409 2.992197 4.278057 4.870932 5.548103 6.028915 5.345573 5.972221 5.279700 4.876846 5.288597 5.640801 3.328996 5.551264 4.030554 4.434523 0.000000 5.979593 5.399256 4.457335 2.992967 5.327318 4.877755 2.180599 4.502102 3.133633 4.727045 3.237173 5.187058 1.105976 3.161204 2.182415 4.414040 2.994591 4.277416 4.866404 5.550775 6.235291 4.856823 5.969898 5.012432 5.215610 5.340208 5.136793 2.865938 6.227628 4.936304 5.314650 1.776437 0.000000 0.974400 10.591797 2.781546 3.910811 2.002624 2.680628 4.967760 4.209155 5.063310 3.242710 4.111702 3.768316 6.402116 6.497923 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2.657389 4.757004 4.186514 4.927012 3.293152 3.998066 3.944968 6.127005 6.312145 6.928125 7.260577 8.290307 9.019554 8.567837 11.120197 2.377726 2.284231 2.594797 4.554987 4.803936 4.099195 3.366776 4.950596 3.907548 4.795024 4.466768 6.726895 6.211077 0.000000 7.350503 4.553654 5.565196 5.431226 7.042513 4.640083 4.256781 3.124560 2.959648 7.721534 6.740929 5.853986 4.595224 2.192411 3.463148 1.095758 3.961336 3.445569 2.171965 5.864689 7.671062 4.918688 5.141641 2.690332 3.192719 8.395297 8.455261 7.211198 6.258042 5.116661 6.750226 5.318892 5.301182 7.147661 0.000000 8.504290 2.792349 6.867662 5.607746 8.019428 6.954691 4.319340 5.992777 4.526557 7.679008 6.174181 7.317666 2.942889 3.463693 2.175601 3.960168 1.094557 2.200030 3.470470 2.585303 8.932720 6.996512 7.977164 6.280137 6.414783 8.211819 8.234689 5.813812 8.292784 6.683251 7.588756 3.061704 3.071325 8.894356 5.055890 0.000000 9.459499 2.544139 7.667913 7.154863 9.135084 6.948466 5.761472 5.465005 4.798990 9.536568 8.314034 7.946435 5.414826 3.442249 3.908855 2.189659 3.447929 2.162256 1.094262 4.004626 9.864443 7.114723 7.583436 5.116585 5.565590 10.188769 10.230666 8.502978 8.505694 7.107621 8.687809 5.982620 5.972064 9.386929 2.524635 4.353324 0.000000 11.903242 2.047871 10.217386 9.121884 11.496891 10.009746 7.731478 8.763420 7.514196 11.304679 9.816843 10.558102 6.530114 6.112698 5.356248 5.725757 3.961726 3.332682 4.429362 1.100051 12.380685 10.047646 10.918176 8.736784 9.029323 11.850292 11.865465 9.489843 11.420467 9.758430 10.941052 6.659660 6.667766 12.158139 6.601287 3.678949 4.466677 0.000000 10.796262 2.133420 8.983828 7.821063 10.238854 8.997537 6.492938 7.831987 6.473517 9.934658 8.438174 9.217826 5.204604 5.192678 4.216956 5.143525 2.872854 2.780111 4.097141 1.107872 11.087289 9.135072 9.942652 8.018257 8.052928 10.380069 10.549287 8.072619 10.139042 8.422761 9.483049 5.127156 5.441575 11.132141 6.140771 2.378799 4.506920 1.804479 0.000000 10.509929 2.133543 9.037902 7.829604 10.192210 8.902530 6.500407 7.826095 6.477899 9.903431 8.406486 9.563480 5.207388 5.196695 4.220736 5.145954 2.875090 2.781691 4.098722 1.107855 11.143681 8.821368 9.889000 7.853676 8.268157 10.506812 10.367943 8.006158 10.485980 8.894567 9.914448 5.430982 5.137276 10.835459 6.143199 2.378444 4.507668 1.804365 1.809203 0.000000 0.9658679 0.1595759 0.1458715 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= 232 232 232 233 233 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 11271 LenP2D= 36479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.51D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.848321796055 -846.955920547875 -0.107598751820 -847.175907332437 -0.219986784563 -847.187529290295 -0.011621957857 -847.202108760867 -0.014579470573 -847.203761941258 -0.001653180390 -847.203835340183 -0.000073398925 -847.203851508362 -0.000016168180 -847.203853328316 -0.000001819953 -847.203967265962 -0.000113937646 -847.203967387113 -0.000000121151 -847.203967582024 -0.000000194911 -847.203967859143 -0.000000277118 -847.203967880346 -0.000000021203 -847.203967881563 -0.000000001217 -847.203967881648 -0.000000000085 -847.203967881670 -0.000000000022 -847.203967881643 0.000000000027 -847.203967882 18 8.437975118040e+02 -5.003633686795e+03 1.797447156759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.73808670e-02 -2.97134503e-01 -5.43605754e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009078605 -0.003164944 0.023448757 0.014043810 0.002362206 0.000494905 -0.004200484 -0.007818072 -0.000931458 0.010187441 0.021025708 -0.002187145 0.003389067 -0.004718089 0.000372476 -0.003352994 0.000162699 0.010243723 -0.006907661 -0.015661421 -0.001173240 -0.002043801 0.009511184 -0.001235558 0.012852351 0.007913676 -0.001188647 -0.004794261 -0.006092059 -0.002542401 -0.015814711 -0.007749524 -0.001414166 0.007912760 -0.000082594 -0.004641452 -0.000626078 -0.000470850 0.001622830 -0.013640559 -0.014375376 -0.002172532 -0.007031445 0.001920491 0.000283590 0.001271944 0.012191029 0.001720535 0.001730219 0.000553432 0.000080202 0.004097014 0.009742186 0.001197991 -0.004441531 0.002230809 0.000249029 0.009439243 0.010172106 0.001360425 0.002520601 -0.000795108 -0.006213140 0.000997635 0.000358065 -0.003763888 -0.001611670 0.004045600 -0.001177308 -0.000329988 0.000515200 -0.001012211 0.000637712 0.000955661 0.000271381 -0.002789010 -0.002985150 -0.002514390 -0.001234859 0.002312464 -0.002626427 0.008374164 -0.011157895 0.003338151 -0.006073837 0.006642123 -0.000741574 0.004111122 0.001233978 -0.002260657 -0.002912641 -0.005139513 -0.002659665 -0.000244320 -0.001093637 -0.001046487 0.000298100 -0.001607928 0.000728645 -0.002138741 0.013654610 -0.000931404 -0.000868082 0.004993715 0.000580334 0.002899293 -0.007615827 -0.000882990 0.004491483 0.001318086 0.000203084 0.002960720 -0.007771405 -0.000923554 -0.000982479 -0.007125404 -0.006339118 -0.001096923 -0.008390231 0.004383354 0.023448757 0.006251710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.215449437447 -847.215460346251 -0.000010908805 -847.215459923446 0.000000422805 -847.215460504262 -0.000000580816 -847.215460507890 -0.000000003628 -847.215460515731 -0.000000007841 -847.215460515911 -0.000000000179 -847.215460515944 -0.000000000034 -847.215460515952 -0.000000000008 -847.215460516 9 8.429147910436e+02 -4.975128717907e+03 1.783651764063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788261 -18.752482 -9.958974 -9.948827 -9.944274 -9.909298 -9.909212 -9.903159 -9.902579 -9.901764 -9.901266 -9.900922 -9.899084 -9.898440 -9.897023 -9.895325 -9.894788 -9.891075 -9.888501 -9.882746 -0.962989 -0.919936 -0.801026 -0.772900 -0.738382 -0.712493 -0.681935 -0.672373 -0.655879 -0.642752 -0.619003 -0.604682 -0.589687 -0.554154 -0.538725 -0.521155 -0.501342 -0.489835 -0.466200 -0.455434 -0.444487 -0.434961 -0.418913 -0.410020 -0.405796 -0.397336 -0.391824 -0.387280 -0.379909 -0.365001 -0.359600 -0.356426 -0.351100 -0.343678 -0.340511 -0.335505 -0.326912 -0.323424 -0.317648 -0.303781 -0.301695 -0.295389 -0.286771 -0.276566 -0.273923 -0.266247 -0.261455 -0.242720 -0.218532 -0.211530 -0.205587 -0.158703 -0.060036 -0.032767 0.005155 0.038978 0.046408 0.049589 0.080121 0.088657 0.095199 0.100441 0.104259 0.111764 0.114661 0.120190 0.125564 0.130485 0.131408 0.138342 0.141755 0.148913 0.153369 0.157625 0.160652 0.167049 0.168435 0.175538 0.179844 0.183193 0.188192 0.194867 0.198750 0.205939 0.211327 0.216179 0.222217 0.225124 0.230881 0.232978 0.236170 0.245402 0.258031 0.269739 0.277929 0.285035 0.289988 0.294480 0.295623 0.300194 0.308390 0.310684 0.316834 0.322902 0.323987 0.334588 0.339904 0.346835 0.362481 0.363183 0.366863 0.377720 0.380987 0.389467 0.391443 0.399012 0.403989 0.408954 0.415194 0.419748 0.425965 0.432037 0.438627 0.444066 0.448346 0.457603 0.465258 0.473068 0.484210 0.486704 0.494421 0.507292 0.512326 0.530533 0.542631 0.554853 0.561834 0.579347 0.597752 0.604355 0.608679 0.620056 0.625309 0.633626 0.639009 0.667405 0.680537 0.687610 0.712289 0.727497 0.742249 0.758302 0.767514 0.792433 0.797625 0.819129 0.831632 0.856843 0.880198 0.891945 0.901450 0.929247 0.937829 0.950231 0.954983 0.970486 0.995132 1.001761 1.008079 1.011816 1.027509 1.042116 1.049034 1.055569 1.081227 1.086826 1.102064 1.113895 1.123967 1.133036 1.148253 1.151684 1.158474 1.186831 1.191311 1.206424 1.232599 1.241478 1.249778 1.270895 1.300715 1.328120 1.349113 1.385841 1.425285 1.448896 1.476096 1.522321 1.759766 1.794062 22.317819 22.477738 22.514437 22.544303 22.571821 22.587542 22.605235 22.627854 22.643516 22.664887 22.681531 22.693495 22.715958 22.732537 22.747704 22.784859 22.815691 22.850574 41.535212 41.563791 29.116527 29.118070 15.957099 15.958346 15.960190 15.957764 15.953061 15.955482 15.953210 15.952872 15.954517 15.956876 15.952043 15.952575 15.954720 15.957361 15.952207 15.956559 15.955103 15.956038 2.538492 2.511409 1.451508 1.469787 1.538631 1.402888 1.578291 1.632867 1.494784 1.582189 1.526026 1.688779 1.460867 1.451217 1.490657 1.552563 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2.248941 2.145909 2.245999 1.759699 2.283048 1.687876 2.113557 1.744429 1.967942 2.220843 2.095112 2.307155 2.109206 2.065768 2.687478 2.549630 2.148028 2.815401 2.169373 2.175736 2.252922 2.358408 2.743806 2.553077 2.568442 2.270304 2.405075 2.695124 2.450596 2.659539 2.627487 2.740226 2.562844 2.820775 2.960199 2.888698 3.011347 2.922275 2.884434 2.884004 2.967210 3.036520 3.029844 2.871627 2.705503 2.502864 2.750873 2.679228 2.747023 2.736295 2.814799 2.807543 2.672502 2.715651 2.715411 2.742749 2.867225 2.755355 2.733924 2.724195 2.986584 2.884905 2.802515 3.120716 2.982328 3.112245 3.061528 2.904161 2.936841 2.935744 3.134003 4.847078 5.378073 57.410933 57.411835 57.390736 57.411011 57.408517 57.411012 57.407178 57.401934 57.405746 57.408404 57.391452 57.393095 57.390816 57.391551 57.397256 57.401101 57.391907 57.391937 105.847488 105.841471 8.429147910436D+02 PT2720.700S Mon Mar 5 20:18:01 2018 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 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-0.23826 0.08651 -0.10184 -0.02199 -0.21535 0.40043 -1.81248 -0.42479 0.21907 0.87985 -0.26512 0.11852 0.26958 0.11934 -0.10583 -0.19748 0.04014 0.17274 0.14230 -0.00248 0.18653 -0.17771 0.20804 0.01837 -0.09884 0.11755 -0.26660 -0.30216 0.04257 0.05518 0.02845 -0.03213 0.01705 0.43765 0.00388 0.01895 -0.17980 -0.00430 -0.00592 -0.00389 0.01356 0.00003 0.00229 0.00808 -0.01613 -0.00563 0.01081 0.00694 0.02017 0.02739 0.00160 -0.00714 0.00115 0.05032 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13237 0.85942 0.94774 0.91666 1.33727 1.05680 1.03838 0.52621 0.28628 0.33374 1.13233 0.85936 0.94525 0.90192 1.04167 1.07396 1.31268 0.26281 0.25517 0.48173 1.17437 0.81384 0.72129 0.56112 0.85171 0.87058 0.85572 -0.03866 -0.00135 -0.04177 1.17438 0.81370 0.75285 0.41150 0.90866 0.90966 0.77797 -0.12593 -0.17896 0.17980 1.17452 0.81399 0.73867 0.62806 0.90773 0.89211 0.71716 0.17076 0.15167 0.03004 1.17429 0.81416 0.71899 0.67165 0.85960 0.88493 0.91170 0.14651 0.16450 0.21587 1.17433 0.81369 0.74499 0.47088 0.90599 0.90273 0.79085 -0.05882 -0.01788 0.22786 1.17424 0.81416 0.71932 0.66059 0.86507 0.89436 0.92093 0.10927 0.17182 0.20265 1.17438 0.81370 0.74975 0.43290 0.90006 0.91551 0.76811 -0.07010 -0.04126 0.23038 1.17428 0.81417 0.72748 0.64072 0.88577 0.85677 0.93133 0.12366 0.08895 0.23209 1.17440 0.81402 0.74405 0.59524 0.88291 0.93636 0.77101 0.11554 0.16577 0.26671 1.17425 0.81423 0.72238 0.72578 0.92537 0.91582 0.86397 0.26693 0.23953 0.14760 1.17421 0.81411 0.71972 0.69209 0.85962 0.91323 0.92672 0.17591 0.16929 0.24373 1.17432 0.81372 0.74864 0.48877 0.91343 0.91422 0.79256 -0.05230 -0.18476 0.22271 1.17439 0.81371 0.75189 0.43977 0.91494 0.90523 0.75945 -0.10442 -0.18809 0.20027 1.17436 0.81402 0.74810 0.55435 0.91416 0.93889 0.76609 0.06948 0.17650 0.25612 1.17426 0.81397 0.73804 0.58834 0.91393 0.92564 0.81364 0.10808 0.22308 0.29000 1.17447 0.81399 0.77522 0.31724 0.75889 0.95212 0.81247 -0.01094 -0.12301 0.20496 1.17434 0.81410 0.74803 0.54878 0.93218 0.90593 0.78829 0.09594 0.10685 0.25285 1.17435 0.81432 0.74814 0.68563 0.94021 0.73217 0.96295 0.21326 0.07711 0.18783 0.51928 0.26720 0.51139 0.24796 0.51444 0.27787 0.51135 0.26534 0.51079 0.25895 0.50986 0.27504 0.50669 0.24765 0.51500 0.25291 0.51155 0.27606 0.51206 0.24696 0.51136 0.25875 0.50505 0.25293 0.50446 0.25412 0.49095 0.16914 0.51649 0.24178 0.51577 0.22875 0.51186 0.24060 0.51312 0.24249 0.51198 0.26842 0.51196 0.26813 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.434875 -0.266881 0.233171 0.376361 -0.224720 -0.562189 0.045378 -0.532403 0.126579 -0.475236 -0.466005 -0.795867 -0.688626 0.168676 0.332858 -0.412053 -0.588995 0.324578 -0.367284 -0.535975 0.213511 0.240648 0.207686 0.223319 0.230257 0.215094 0.245660 0.232098 0.212394 0.240980 0.229893 0.242018 0.241422 0.339902 0.241723 0.255477 0.247534 0.244381 0.219603 0.219908 0.00000 7.33042562e-02 -2.02257815e-01 -4.94394560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1863 -0.5141 -1.2566 1.3704 -113.8102 -103.8964 -124.0732 -17.0590 5.7668 2.8050 0.1164 10.0302 -10.1466 -17.0590 5.7668 2.8050 68.3962 2.5332 5.3473 18.7542 -34.2387 -27.4152 9.0497 4.3697 8.7528 -11.8465 -7683.3684 -1232.3507 -457.2048 -451.2874 118.9104 54.3177 0.7412 -9.2658 13.9507 -1331.6414 -1486.1745 -287.0480 62.9750 -22.8977 -17.6218 0 -847.2154605 4.894E-9 2.059E-5 0.0865376,7.457209,-7.5437466,-12.6829646,4.2874797,2.0854173 C01 [X(C18H20O2)] 0.0733043 -0.2022578 -0.4943946 @ -0.000027519 -0.000049193 -0.000016161 -0.000028997 0.000019588 -0.000004716 0.000000987 -0.000000127 -0.000083190 -0.000024361 -0.000025023 0.000019414 -0.000011873 -0.000009645 0.000059656 0.000027044 -0.000016600 0.000038043 0.000021610 0.000044081 0.000049797 0.000000434 0.000013703 -0.000022643 -0.000007245 0.000001860 -0.000033636 -0.000031933 0.000038243 -0.000002471 0.000038795 0.000015943 -0.000008516 0.000034860 0.000012535 0.000019567 0.000010666 -0.000016324 -0.000048837 0.000012049 -0.000019788 0.000015475 0.000009387 -0.000014451 0.000008278 0.000004985 -0.000000352 0.000012911 -0.000037738 0.000028768 -0.000003710 0.000076249 -0.000012079 0.000012628 -0.000030235 -0.000019080 -0.000001273 -0.000008064 -0.000016827 0.000006236 -0.000002866 0.000004123 -0.000021083 -0.000000319 0.000002382 -0.000002982 -0.000007211 0.000015814 -0.000005550 -0.000006339 -0.000005302 0.000006921 0.000010367 -0.000005369 0.000000306 -0.000008151 0.000012580 -0.000000765 0.000011909 -0.000013531 0.000000379 -0.000009805 -0.000010123 -0.000000111 -0.000006046 0.000006152 0.000002467 -0.000000406 0.000006827 0.000004795 -0.000004320 0.000002004 -0.000005645 0.000000958 -0.000008775 0.000001333 -0.000012853 0.000008265 0.000000822 0.000005972 0.000029668 -0.000008710 0.000008214 0.000001752 0.000003582 0.000010648 -0.000018561 -0.000000777 0.000006747 0.000004952 0.000004740 -0.000007714 0.000006964 0.000003831 -0.000007852 -0.000006903 -0.000004632 -0.000010038 -0.000008154 0.000004228 248.19139999999987 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264903 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26358.inp" -scrdir="/scratch/" chk=000264903-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264903 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000031 0.012049 0.003484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.036451e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.3466985548 240 560 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.239020 0.000000 2.557818 8.487290 0.000000 3.238696 7.546282 1.539884 0.000000 1.475468 9.844124 1.573893 2.427868 0.000000 2.907632 8.140787 1.552437 2.530535 2.638828 0.000000 4.401665 6.108254 2.554797 1.446915 3.774120 2.887862 0.000000 4.393100 6.822521 2.571949 2.983285 4.001667 1.556206 2.556360 0.000000 4.847660 5.673603 2.901622 2.475811 4.349577 2.535128 1.388935 1.511592 0.000000 2.416526 9.845642 2.484248 2.390679 1.555326 3.813986 3.814761 4.924154 4.808844 0.000000 3.204633 8.420235 2.399002 1.368320 2.422758 3.630464 2.566066 4.323478 3.784412 1.518980 0.000000 3.821775 8.829105 1.555622 2.533715 2.537080 2.559031 3.295394 3.100669 3.494924 3.276092 3.286861 0.000000 5.670654 5.140039 4.019176 2.672772 5.089012 4.384267 1.524974 3.848406 2.391901 4.777340 3.303778 4.627897 0.000000 6.227429 4.223392 4.353883 3.712838 5.782745 3.934331 2.331116 2.667414 1.467830 6.096351 4.893493 4.816585 2.403538 0.000000 6.647957 3.747242 4.869618 3.806905 6.151205 4.817629 2.384325 3.820010 2.352878 6.101727 4.698253 5.369516 1.524106 1.429230 0.000000 7.317463 3.692117 5.482269 5.050172 6.952534 4.789100 3.720594 3.322958 2.630831 7.418011 6.278695 5.832595 3.746460 1.416520 2.462066 0.000000 8.003025 2.501471 6.271614 5.167093 7.536914 6.183297 3.769824 5.091424 3.690477 7.401927 5.948264 6.711347 2.650759 2.471247 1.404110 2.865620 0.000000 8.865303 1.407351 7.086306 6.184982 8.454965 6.741508 4.740193 5.442019 4.266506 8.513665 7.121804 7.458166 3.896515 2.820198 2.424636 2.455180 1.422710 0.000000 8.566130 2.381922 6.754105 6.137123 8.202588 6.153916 4.721868 4.717291 3.859706 8.520033 7.260801 7.082580 4.320828 2.437612 2.815339 1.408944 2.473795 1.419999 0.000000 10.840927 1.463018 9.156886 8.034603 10.417709 9.001621 6.654642 7.801805 6.501194 10.206225 8.717177 9.521618 5.432320 5.136224 4.290332 4.908184 2.888220 2.455528 3.724581 0.000000 2.117185 10.692186 2.220439 3.341814 1.110650 3.197941 4.658627 4.570516 5.118031 2.229817 3.332698 2.564452 6.008549 6.573842 7.028703 7.676288 8.422382 9.295227 8.968747 11.307197 0.000000 2.539357 8.222523 2.174327 2.774626 2.814266 1.106788 3.113900 2.174935 2.879652 3.879826 3.688259 3.506859 4.482637 4.157994 4.942979 5.014811 6.266704 6.848610 6.317185 9.043150 3.562585 0.000000 3.145823 8.995659 2.205984 3.503678 2.959779 1.109552 3.952217 2.189580 3.477713 4.379472 4.496482 2.793396 5.456993 4.811775 5.816187 5.484600 7.159435 7.609560 6.885726 9.936444 3.163622 1.793911 0.000000 4.908181 6.744076 3.515144 3.910359 4.797191 2.189610 3.360809 1.108321 2.159297 5.795693 5.211865 4.145968 4.479684 2.879936 4.178154 3.136737 5.304802 5.425887 4.514924 7.839530 5.372287 2.427786 2.581558 0.000000 5.058077 7.068772 2.964740 3.567265 4.445226 2.202756 3.185668 1.110333 2.158711 5.415706 4.899586 2.911857 4.412510 3.093567 4.289677 3.537652 5.487607 5.727343 4.908601 8.102643 4.797297 3.087320 2.449925 1.767568 0.000000 3.299204 10.439895 3.089691 3.087333 2.217969 4.560506 4.477388 5.608010 5.492948 1.109556 2.195940 3.380543 5.359501 6.758853 6.715344 8.084366 7.985647 9.125583 9.167916 10.752710 2.414817 4.807443 5.013592 6.563406 5.925415 0.000000 2.389499 10.466270 3.364884 3.212194 2.183520 4.480709 4.560130 5.684793 5.569633 1.105953 2.198428 4.320636 5.409223 6.817300 6.760867 8.138294 8.018205 9.159320 9.210919 10.770240 2.813776 4.300759 5.015921 6.445444 6.291427 1.780930 0.000000 4.100726 8.279819 3.458296 2.193938 3.467531 4.602930 2.968545 5.124310 4.323100 2.303859 1.095252 4.257519 3.184115 5.191199 4.689819 6.605104 5.780811 7.070876 7.419845 8.395136 4.354690 4.567720 5.530984 5.969733 5.731443 2.783492 2.665629 0.000000 4.009390 9.620746 2.206487 3.503833 2.870002 2.790664 4.256792 3.461737 4.227026 3.919024 4.222071 1.107259 5.651940 5.554524 6.278517 6.414449 7.617630 8.248947 7.725170 10.407272 2.521527 3.783430 2.566158 4.366790 3.100604 3.968013 4.874020 5.245034 0.000000 4.710398 8.017476 2.210930 2.779643 3.509928 2.852583 3.045908 2.793606 3.023771 4.113422 3.759235 1.103880 4.243706 4.155719 4.757987 5.076756 6.027236 6.678216 6.274951 8.752096 3.657693 3.867833 3.188468 3.857881 2.359472 4.235241 5.179642 4.597512 1.791402 0.000000 4.149774 9.332194 2.205927 2.801305 2.697717 3.524626 3.741832 4.110805 4.250575 2.979282 3.128004 1.105475 4.880419 5.500860 5.819574 6.613031 7.117094 7.994055 7.776478 9.889553 2.598155 4.352249 3.801754 5.184264 3.946883 2.738685 4.061276 3.987874 1.792556 1.779315 0.000000 6.192260 5.459006 4.397242 3.029404 5.403594 5.042241 2.194208 4.558661 3.163363 4.886652 3.416303 4.720456 1.108076 3.176968 2.195842 4.450380 3.022484 4.331248 4.905142 5.572568 6.230799 5.284315 6.067782 5.319374 4.934730 5.256682 5.587223 3.136446 5.799110 4.287789 4.750728 0.000000 5.668436 5.459788 4.482295 3.031200 5.297196 4.847752 2.192345 4.522195 3.147005 4.811422 3.327270 5.332688 1.108490 3.163668 2.192359 4.435456 3.024650 4.328514 4.895173 5.580532 6.309704 4.706461 5.954887 5.045950 5.247326 5.488126 5.232989 2.961736 6.354334 5.118466 5.531864 1.776404 0.000000 0.990755 10.401530 2.775976 3.751150 2.026195 2.657389 4.757005 4.186515 4.927012 3.293152 3.998067 3.944968 6.127005 6.312145 6.928125 7.260577 8.290308 9.019554 8.567838 11.120197 2.377726 2.284232 2.594798 4.554987 4.803936 4.099196 3.366776 4.950596 3.907548 4.795025 4.466769 6.726895 6.211077 0.000000 7.350503 4.553655 5.565196 5.431226 7.042513 4.640083 4.256782 3.124560 2.959648 7.721534 6.740930 5.853986 4.595224 2.192411 3.463148 1.095758 3.961337 3.445569 2.171965 5.864688 7.671062 4.918688 5.141642 2.690332 3.192719 8.395297 8.455261 7.211198 6.258042 5.116661 6.750226 5.318892 5.301182 7.147662 0.000000 8.504290 2.792349 6.867661 5.607746 8.019429 6.954690 4.319340 5.992776 4.526557 7.679008 6.174181 7.317665 2.942889 3.463694 2.175601 3.960168 1.094557 2.200030 3.470471 2.585303 8.932720 6.996511 7.977165 6.280137 6.414783 8.211819 8.234689 5.813812 8.292783 6.683251 7.588756 3.061704 3.071325 8.894356 5.055890 0.000000 9.459499 2.544139 7.667913 7.154863 9.135084 6.948466 5.761472 5.465005 4.798990 9.536568 8.314034 7.946435 5.414826 3.442249 3.908854 2.189660 3.447929 2.162256 1.094261 4.004626 9.864443 7.114723 7.583436 5.116585 5.565590 10.188770 10.230666 8.502978 8.505694 7.107621 8.687808 5.982620 5.972064 9.386930 2.524635 4.353324 0.000000 11.903242 2.047871 10.217385 9.121884 11.496892 10.009745 7.731478 8.763420 7.514196 11.304679 9.816843 10.558102 6.530114 6.112698 5.356248 5.725757 3.961725 3.332683 4.429362 1.100051 12.380685 10.047646 10.918176 8.736784 9.029323 11.850292 11.865464 9.489842 11.420467 9.758430 10.941052 6.659661 6.667766 12.158140 6.601287 3.678948 4.466677 0.000000 10.796262 2.133420 8.983828 7.821063 10.238855 8.997536 6.492938 7.831987 6.473517 9.934659 8.438174 9.217826 5.204605 5.192679 4.216956 5.143525 2.872854 2.780111 4.097141 1.107872 11.087289 9.135071 9.942652 8.018257 8.052928 10.380070 10.549287 8.072619 10.139042 8.422761 9.483049 5.127157 5.441575 11.132142 6.140771 2.378799 4.506920 1.804478 0.000000 10.509929 2.133543 9.037902 7.829604 10.192211 8.902529 6.500407 7.826095 6.477899 9.903431 8.406486 9.563480 5.207388 5.196696 4.220736 5.145954 2.875089 2.781691 4.098722 1.107855 11.143680 8.821368 9.889000 7.853676 8.268157 10.506813 10.367943 8.006158 10.485980 8.894567 9.914447 5.430983 5.137276 10.835459 6.143199 2.378444 4.507668 1.804365 1.809202 0.000000 C18H20O2 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 0 248.19139999999987 AuxInfo=1/0/N:12,20,19,16,11,10,8,6,17,13,15,18,14,9,7,4,5,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCC3CCC3CC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s4s10;s3;s7;s9;s13s14;s14;s15;s2s17;s16s18;s2;s5;s6;s6;s8;s8;s10;s10;s11;s12;s12;s12;s13;s13;s1;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9658680 0.1595759 0.1458715 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= 12880 NPrTT= 65460 LenC2= 11271 LenP2D= 36479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.51D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.882137985936 -846.977883577038 -0.095745591102 -847.184840289507 -0.206956712469 -847.195878653957 -0.011038364450 -847.213543191032 -0.017664537074 -847.215382560615 -0.001839369584 -847.215460379329 -0.000077818713 -847.215485096970 -0.000024717641 -847.215490322412 -0.000005225442 -847.215445127855 0.000045194557 -847.215445147684 -0.000000019830 -847.215445429834 -0.000000282150 -847.215445619147 -0.000000189313 -847.215445658205 -0.000000039058 -847.215445660392 -0.000000002187 -847.215445660386 0.000000000006 -847.215445660411 -0.000000000025 -847.215445660419 -0.000000000009 -847.215445660 18 8.429148999596e+02 -4.975128975046e+03 1.783651930871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208093. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.60D+02 2.68D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.31D+02 3.66D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.47D-01 8.30D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.45D-04 2.34D-03. 72 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.12D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.62D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.43D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.980 -26.430 205.255 3.860 -1.861 119.562 599.143 -128.264 466.062 5.648 -3.723 200.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627.100S Mon Mar 5 20:33:18 2018 -18.78826 -18.75248 -9.95897 -9.94883 -9.94428 -9.90930 -9.90921 -9.90316 -9.90258 -9.90176 -9.90126 -9.90092 -9.89908 -9.89844 -9.89702 -9.89532 -9.89479 -9.89108 -9.88850 -9.88275 -0.96299 -0.91993 -0.80102 -0.77290 -0.73838 -0.71249 -0.68193 -0.67237 -0.65588 -0.64275 -0.61900 -0.60468 -0.58969 -0.55415 -0.53873 -0.52115 -0.50134 -0.48983 -0.46620 -0.45543 -0.44449 -0.43496 -0.41891 -0.41002 -0.40580 -0.39733 -0.39182 -0.38728 -0.37991 -0.36500 -0.35960 -0.35643 -0.35110 -0.34368 -0.34051 -0.33550 -0.32691 -0.32342 -0.31765 -0.30378 -0.30169 -0.29539 -0.28677 -0.27657 -0.27392 -0.26625 -0.26145 -0.24272 -0.21853 -0.21153 -0.20559 -0.15870 -0.06004 -0.03277 0.00516 0.03898 0.04641 0.04959 0.08013 0.08866 0.09520 0.10044 0.10426 0.11177 0.11466 0.12019 0.12557 0.13049 0.13141 0.13835 0.14176 0.14891 0.15337 0.15763 0.16065 0.16705 0.16844 0.17554 0.17985 0.18319 0.18819 0.19487 0.19875 0.20594 0.21133 0.21618 0.22222 0.22512 0.23089 0.23298 0.23617 0.24540 0.25804 0.26974 0.27794 0.28505 0.28999 0.29448 0.29563 0.30020 0.30840 0.31069 0.31685 0.32291 0.32399 0.33459 0.33990 0.34684 0.36248 0.36318 0.36686 0.37773 0.38101 0.38947 0.39145 0.39902 0.40399 0.40896 0.41520 0.41976 0.42597 0.43205 0.43863 0.44407 0.44835 0.45761 0.46526 0.47307 0.48422 0.48671 0.49443 0.50730 0.51233 0.53054 0.54263 0.55486 0.56183 0.57935 0.59776 0.60436 0.60868 0.62005 0.62531 0.63363 0.63901 0.66740 0.68054 0.68761 0.71229 0.72749 0.74225 0.75830 0.76752 0.79243 0.79762 0.81912 0.83163 0.85684 0.88020 0.89194 0.90145 0.92925 0.93783 0.95023 0.95499 0.97049 0.99513 1.00176 1.00808 1.01182 1.02751 1.04212 1.04903 1.05557 1.08122 1.08683 1.10207 1.11390 1.12397 1.13303 1.14825 1.15169 1.15847 1.18682 1.19132 1.20642 1.23260 1.24148 1.24978 1.27089 1.30071 1.32812 1.34911 1.38584 1.42528 1.44890 1.47610 1.52232 1.75976 1.79406 22.31782 22.47774 22.51443 22.54430 22.57182 22.58754 22.60524 22.62786 22.64352 22.66489 22.68153 22.69350 22.71596 22.73254 22.74771 22.78486 22.81569 22.85058 41.53521 41.56379 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.434861 -0.266872 0.233128 0.376463 -0.224773 -0.562127 0.045264 -0.532463 0.126705 -0.475211 -0.466039 -0.795845 -0.688613 0.168669 0.332931 -0.412091 -0.588979 0.324508 -0.367267 -0.536002 0.213523 0.240630 0.207676 0.223319 0.230260 0.215090 0.245661 0.232095 0.212392 0.240972 0.229892 0.242016 0.241416 0.339899 0.241716 0.255481 0.247524 0.244385 0.219613 0.219918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.094963 -0.266872 0.233128 0.376463 -0.011250 -0.113822 0.045264 -0.078885 0.126705 -0.014461 -0.233944 -0.112589 -0.205181 0.168669 0.332931 -0.170375 -0.333499 0.324508 -0.119744 0.147915 0.00000 -7.87599778e-02 -2.01722188e-01 4.93824032e-01 3.35979937e+02 -2.64299781e+01 2.05254918e+02 3.85988142e+00 -1.86134002e+00 1.19562005e+02 -9.8076 -8.7044 -0.0008 -0.0007 -0.0006 5.3469 35.7112 68.2113 78.3187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6493 68.2018 78.3179 109.6757 123.2018 148.0446 186.6278 200.5790 214.4807 227.8152 241.9243 250.9817 258.7200 269.9878 287.2990 318.9871 341.8668 351.0234 387.9034 414.6300 429.9125 449.1624 454.8485 472.7390 506.0550 506.7995 555.9351 593.5398 600.4251 624.5991 658.4712 696.0385 736.1607 741.9730 751.9982 774.3789 795.2993 825.7313 845.5889 852.0736 874.1817 901.1346 906.8570 918.0749 936.0255 939.0371 951.7653 956.5662 978.3100 993.3407 1001.2611 1015.9810 1030.5593 1078.1442 1097.6580 1111.1738 1112.8921 1118.7864 1142.0954 1150.1859 1153.7051 1156.3905 1173.4751 1197.3315 1199.7684 1203.0583 1223.1630 1229.7938 1253.6499 1281.1658 1286.9878 1292.9624 1314.8500 1323.7615 1348.6813 1366.4854 1384.5634 1391.2570 1406.3113 1421.1644 1426.7270 1448.1606 1451.4934 1456.1389 1463.2714 1465.4030 1471.0458 1472.5908 1479.3502 1488.9104 1566.6570 1591.3835 1617.1540 1649.1892 2955.4114 2955.6396 2957.1376 2968.3892 2971.2052 2977.7342 2980.2183 3005.5247 3024.3115 3037.8859 3039.4526 3041.6902 3062.6750 3079.0383 3121.6969 3132.0302 3147.9378 3148.7647 3166.8179 3560.6495 4.5820 3.5044 3.9307 4.2296 4.0437 3.2249 3.7222 2.3616 1.5239 3.1988 1.3140 2.5246 1.8649 2.6571 2.1639 2.7897 1.3601 2.4836 2.6166 3.4844 2.7774 3.9365 4.2120 3.3961 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