Gaussian 09 GINC-KIMIK2027 CBGUSER 000226759 EM64L-G09RevD.01 8-Jan-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 344.23239999999976 0 1 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32059.inp" -scrdir="/scratch/" chk=000226759.chk nprocshared=4 mem=7500MB #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 000226759 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 16 16 16 16 16 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 11 20 12 21 10 11 12 7 8 11 12 8 9 28 10 29 13 14 15 16 30 17 31 18 19 22 32 22 33 23 34 24 35 25 36 37 26 38 39 40 27 41 27 42 43 44 45 46 47 48 49 1.3611 1.4312 1.3609 1.4312 1.2405 1.2228 1.2227 1.5005 1.5007 1.485 1.4851 1.5006 1.4856 1.0886 1.5071 1.0857 1.3949 1.395 1.4541 1.3949 1.0859 1.3948 1.087 1.395 1.3949 1.3948 1.086 1.3947 1.0861 1.3948 1.0847 1.395 1.0868 1.5139 1.0957 1.0957 1.5139 1.0957 1.0957 1.0861 1.3946 1.0862 1.395 1.0861 1.095 1.0951 1.0935 1.0949 1.095 1.0935 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 11 12 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 7 7 13 3 3 8 1 1 4 2 2 5 9 9 16 9 9 17 10 10 18 13 13 22 14 14 22 15 15 23 15 15 24 1 1 1 25 25 36 2 2 2 26 26 38 16 16 17 18 18 27 19 19 27 20 20 20 43 43 44 21 21 21 46 46 47 23 23 24 1 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 20 21 11 12 11 12 12 9 28 9 28 28 10 29 10 29 29 13 14 14 8 15 15 4 6 6 5 6 6 16 30 30 17 31 31 18 19 19 22 32 32 22 33 33 23 34 34 24 35 35 25 36 37 36 37 37 26 38 39 38 39 39 17 40 40 27 41 41 27 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 115.3977 115.4056 118.5821 116.2711 116.2074 118.1615 116.0393 121.2395 116.676 119.1616 116.305 113.4493 120.6723 117.2281 118.8134 118.5258 112.3809 120.0014 120.0062 119.9924 117.2413 122.1245 120.6256 126.9524 111.4615 121.5861 126.9583 111.47 121.5718 119.9974 121.8895 118.0936 120.0024 120.6028 119.3947 119.9972 120.0093 119.9935 120.0023 120.0221 119.9746 120.0022 119.992 120.0059 120.0049 122.4835 117.5116 119.9996 121.3189 118.6815 109.0026 109.4189 109.4566 109.7544 109.7822 109.4114 109.0133 109.4263 109.4434 109.7472 109.7719 109.4239 120.0033 119.9983 119.9984 120.0021 120.019 119.9789 119.9936 120.0212 119.9851 110.5986 110.5638 110.9612 106.8712 108.8715 108.8616 110.6066 110.5852 110.9561 106.8804 108.8868 108.8125 120.0062 120.0009 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 21 21 12 12 12 11 11 12 12 11 11 12 12 7 7 8 8 12 12 7 7 8 8 11 11 9 9 28 28 6 6 8 8 28 28 6 6 7 7 29 29 7 7 14 14 7 7 13 13 3 3 8 8 9 9 30 30 9 9 31 31 10 10 19 19 10 10 18 18 13 13 32 32 14 14 33 33 15 15 34 34 15 15 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 18 18 41 41 19 19 42 42 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 11 11 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 4 6 25 36 37 5 6 26 38 39 9 28 9 28 10 29 10 29 1 4 1 4 1 4 2 5 2 5 2 5 10 29 10 29 13 14 13 14 13 14 3 15 3 15 3 15 16 30 16 30 17 31 17 31 18 19 18 19 22 32 22 32 22 33 22 33 23 34 23 34 24 35 24 35 17 40 17 40 16 40 16 40 27 41 27 41 27 42 27 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 23 49 23 49 0.0127 179.9818 179.9957 -59.9755 59.9104 -0.0074 179.9787 -179.9956 -59.9647 59.9331 2.4961 148.1468 -143.2361 2.4147 -142.9053 0.5166 2.028 145.4499 -85.7773 94.1938 -154.2826 25.6884 60.0323 -119.9966 -153.3794 26.6076 -84.9826 95.0044 60.0085 -120.0046 137.904 -4.618 -3.7408 -146.2628 -100.667 79.237 -30.0035 149.9006 112.6702 -67.4258 -92.9184 86.0387 -22.6352 156.3219 122.0448 -58.9981 179.8872 -1.7482 -0.0169 178.3477 -179.879 0.1816 0.025 -179.9144 178.9131 -1.1225 0.008 179.9724 0.0026 179.6381 -178.4234 1.2121 -0.0188 179.993 179.9213 -0.0669 179.9897 0.0694 0.0253 -179.895 -179.9813 0.035 -0.017 179.9994 0.0036 179.9148 -179.6321 0.2791 0.0045 -179.9067 179.9927 0.0815 -0.0247 179.9653 179.8995 -0.1104 0.008 -179.9762 179.992 0.0078 -59.0997 59.0738 179.9692 -178.9211 -60.7475 60.1478 60.7845 178.958 -60.1466 -58.7472 59.4561 -179.6996 -178.5798 -60.3765 60.4678 61.1212 179.3245 -59.8312 0.0157 179.9855 -179.9743 -0.0045 -0.0074 -179.9772 179.9769 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18362 LenP2D= 56474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.97D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00577 0.00582 0.00598 0.00799 0.00844 0.00961 0.01237 0.01274 0.01290 0.01364 0.01674 0.01901 0.02090 0.02124 0.02147 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02163 0.02205 0.02215 0.02350 0.02454 0.02940 0.03475 0.04133 0.04677 0.04711 0.05436 0.05511 0.05536 0.05543 0.05667 0.05686 0.05819 0.05821 0.09531 0.10748 0.11079 0.11352 0.11583 0.13549 0.13565 0.15344 0.15904 0.15932 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16035 0.16189 0.18364 0.20452 0.21815 0.21926 0.21999 0.22000 0.22002 0.22067 0.23438 0.23482 0.23661 0.24635 0.24985 0.24991 0.24996 0.24998 0.25008 0.25013 0.25415 0.25567 0.26234 0.27393 0.30430 0.30928 0.30966 0.31587 0.33707 0.33989 0.34091 0.34158 0.34161 0.34164 0.34236 0.34244 0.34251 0.34325 0.34396 0.34410 0.34713 0.35046 0.35171 0.35191 0.35259 0.35262 0.35263 0.35265 0.35272 0.35283 0.35302 0.35409 0.35623 0.37602 0.37959 0.40816 0.42194 0.42252 0.42407 0.42497 0.46278 0.46464 0.46472 0.46480 0.46491 0.46494 0.46502 0.49269 0.51909 0.52718 0.86946 0.92784 0.94145 RFO step: Lambda=-5.62627953D-07. 1 2 3 0.00204903 0.00000363 0.00000000 0.00000096 0.00000050 0.00000050 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 R44 R45 R46 R47 R48 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 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 2.61941 2.83174 2.63136 2.83023 2.39399 2.36994 2.36268 2.93984 2.95711 2.84948 2.85244 2.85900 2.84012 2.07841 2.85714 2.07311 2.67583 2.68207 2.83326 2.67071 2.07113 2.66692 2.07208 2.68757 2.68631 2.67097 2.07062 2.67427 2.07100 2.66701 2.07003 2.66061 2.06972 2.88027 2.08721 2.08801 2.88074 2.08751 2.08820 2.07077 2.67323 2.06993 2.67767 2.07005 2.08497 2.08488 2.08858 2.08518 2.08507 2.08868 2.07102 2.02558 2.02447 2.07132 2.03924 1.99901 2.08215 2.03609 2.12060 1.93040 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-0.00031 -0.00016 0.00005 -0.00010 0.00012 -0.00003 2.61948 2.83113 2.63133 2.82961 2.39417 2.37017 2.36296 2.94050 2.95803 2.84933 2.85228 2.85913 2.84026 2.07838 2.85724 2.07323 2.67588 2.68218 2.83343 2.67071 2.07117 2.66695 2.07213 2.68770 2.68645 2.67103 2.07066 2.67433 2.07104 2.66694 2.07005 2.66065 2.06976 2.88045 2.08738 2.08813 2.88087 2.08767 2.08834 2.07078 2.67333 2.06997 2.67771 2.07008 2.08495 2.08488 2.08862 2.08518 2.08508 2.08873 2.07105 2.02593 2.02488 2.07093 2.03967 1.99873 2.08239 2.03616 2.12032 1.93050 2.14390 1.98592 2.01740 2.09970 1.92849 2.11190 2.04206 2.01825 2.12118 2.08367 2.07768 2.10906 2.12252 2.05159 2.16091 1.92998 2.19159 2.16129 1.91967 2.20160 2.10341 2.08600 2.09376 2.10327 2.08272 2.09719 2.13160 2.06723 2.08420 2.09713 2.09154 2.09451 2.09679 2.09208 2.09432 2.09485 2.10404 2.08421 2.10182 2.06151 2.11985 1.86209 1.88441 1.88483 1.96901 1.96837 1.89151 1.86189 1.88649 1.88551 1.96760 1.96893 1.89003 2.08809 2.09743 2.09766 2.09797 2.09120 2.09401 2.09303 2.09539 2.09476 1.93707 1.93561 1.91480 1.89217 1.89192 1.89108 1.93700 1.93412 1.91537 1.89304 1.89167 1.89148 2.09448 2.09401 2.09470 0.03328 3.13658 -3.14053 -1.01957 1.02223 0.03425 3.13997 -3.12562 -1.00532 1.03620 0.18252 2.63438 -2.40441 0.04746 -2.43432 -0.01020 0.10094 2.52505 -1.81805 1.28443 -2.96122 0.14126 0.76997 -2.41074 -2.90231 0.20239 -1.73986 1.36484 0.78280 -2.39569 2.43361 -0.19800 -0.14596 -2.77757 -1.89549 1.28540 -0.60295 2.57794 1.96742 -1.13488 -1.45138 1.68822 -0.19590 2.94370 2.44225 -0.70134 -3.10479 0.02923 -0.00236 3.13166 3.10600 -0.03384 0.00271 -3.13713 2.99475 -0.12815 -0.14483 3.01546 0.00065 3.13971 -3.13334 0.00572 -0.00135 -3.14010 3.13847 -0.00028 -3.12576 0.00156 -0.00304 3.12428 3.12933 -0.00984 0.00591 -3.13326 0.00075 3.14024 -3.13831 0.00119 -0.00039 -3.13989 3.13835 -0.00114 -0.00211 3.13879 -3.12960 0.01130 -0.00360 3.13674 3.13549 -0.00736 -1.05275 1.05166 3.14006 -3.11912 -1.01472 1.07369 1.01377 3.11818 -1.07661 -1.05860 1.04585 3.13419 -3.12658 -1.02214 1.06620 1.00895 3.11340 -1.08145 0.00446 -3.13743 -3.13644 0.00485 -0.00160 3.14029 3.14125 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000032 0.008516 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007474e-06 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 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 11 20 12 21 10 11 12 7 8 11 12 8 9 28 10 29 13 14 15 16 30 17 31 18 19 22 32 22 33 23 34 24 35 25 36 37 26 38 39 40 27 41 27 42 43 44 45 46 47 48 49 1.3861 1.4985 1.3925 1.4977 1.2668 1.2541 1.2503 1.5557 1.5648 1.5079 1.5094 1.5129 1.5029 1.0998 1.5119 1.097 1.416 1.4193 1.4993 1.4133 1.096 1.4113 1.0965 1.4222 1.4215 1.4134 1.0957 1.4152 1.0959 1.4113 1.0954 1.4079 1.0952 1.5242 1.1045 1.1049 1.5244 1.1047 1.105 1.0958 1.4146 1.0954 1.417 1.0954 1.1033 1.1033 1.1052 1.1034 1.1034 1.1053 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 11 12 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 7 7 13 3 3 8 1 1 4 2 2 5 9 9 16 9 9 17 10 10 18 13 13 22 14 14 22 15 15 23 15 15 24 1 1 1 25 25 36 2 2 2 26 26 38 16 16 17 18 18 27 19 19 27 20 20 20 43 43 44 21 21 21 46 46 47 23 23 24 1 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 20 21 11 12 11 12 12 9 28 9 28 28 10 29 10 29 29 13 14 14 8 15 15 4 6 6 5 6 6 16 30 30 17 31 31 18 19 19 22 32 32 22 33 33 23 34 34 24 35 35 25 36 37 36 37 37 26 38 39 38 39 39 17 40 40 27 41 41 27 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 116.057 115.9936 118.6779 116.8399 114.535 119.2986 116.6591 121.5012 110.6035 122.8099 113.7821 115.6071 120.3291 110.495 121.0275 116.9759 115.6251 121.5232 119.3981 119.0421 120.8314 121.6089 117.5596 123.821 110.5868 125.5484 123.846 110.0009 126.1209 120.5166 119.5343 119.9476 120.5092 119.3363 120.1544 122.136 118.4381 119.4166 120.155 119.8392 120.0056 120.1368 119.8731 119.9899 120.0267 120.5801 119.388 120.4253 118.1312 121.4433 106.6891 107.9582 107.9882 112.8128 112.7714 108.4018 106.6736 108.0862 108.0177 112.7318 112.8044 108.3203 119.6401 120.1764 120.1835 120.2033 119.819 119.9776 119.9233 120.0588 120.0179 110.9804 110.9102 109.7268 108.3962 108.3976 108.3502 110.986 110.8146 109.7596 108.4451 108.386 108.3722 120.0035 119.9791 120.0174 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 11 21 21 12 12 12 11 11 12 12 11 11 12 12 7 7 8 8 12 12 7 7 8 8 11 11 9 9 28 28 6 6 8 8 28 28 6 6 7 7 29 29 7 7 14 14 7 7 13 13 3 3 8 8 9 9 30 30 9 9 31 31 10 10 19 19 10 10 18 18 13 13 32 32 14 14 33 33 15 15 34 34 15 15 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 18 18 41 41 19 19 42 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 11 11 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 4 6 25 36 37 5 6 26 38 39 9 28 9 28 10 29 10 29 1 4 1 4 1 4 2 5 2 5 2 5 10 29 10 29 13 14 13 14 13 14 3 15 3 15 3 15 16 30 16 30 17 31 17 31 18 19 18 19 22 32 22 32 22 33 22 33 23 34 23 34 24 35 24 35 17 40 17 40 16 40 16 40 27 41 27 41 27 42 27 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 23 49 23 1.9838 179.6937 -180.0661 -58.5545 58.4549 1.9102 179.956 -178.9736 -57.4963 59.5007 10.3998 150.9272 -137.8056 2.7217 -139.4346 -0.5321 5.8208 144.7234 -103.9738 73.6878 -169.501 8.1606 44.2881 -138.0503 -166.4907 11.5 -99.8842 78.1065 44.6559 -137.3534 139.3921 -11.3556 -8.3931 -159.1408 -108.5699 73.6506 -34.5315 147.6889 112.7193 -65.0602 -83.1777 96.7135 -11.2257 168.6655 139.8932 -40.2157 -177.922 1.6367 -0.1348 179.4239 177.9889 -1.9068 0.1539 -179.7418 171.5342 -7.3474 -8.356 172.7624 0.0391 179.8947 -179.5179 0.3377 -0.0771 -179.9197 179.8178 -0.0249 -179.0597 0.1126 -0.1887 178.9836 179.2724 -0.5932 0.3596 -179.506 0.0396 179.9251 -179.8157 0.0697 -0.0207 -179.9061 179.8218 -0.0636 -0.1216 179.8304 -179.3038 0.6482 -0.2187 179.7136 179.6424 -0.4253 -60.3391 60.2138 179.8857 -178.7181 -58.1652 61.5067 58.0531 178.606 -61.7221 -60.6502 59.9042 179.5643 -179.1301 -58.5757 61.0844 57.787 178.3414 -61.9985 0.2648 -179.7612 -179.6871 0.2869 -0.0945 179.9315 179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.474420 0.000000 5.657205 4.143006 0.000000 2.312718 3.548059 5.160051 0.000000 3.547991 2.312563 3.690753 4.531903 0.000000 2.353083 2.353075 3.330987 2.366993 2.366800 0.000000 3.223310 3.670078 2.845711 3.332635 2.858273 1.500487 0.000000 3.672948 3.210147 2.349826 2.853817 3.332351 1.500665 1.500632 0.000000 3.401752 4.936355 4.042339 3.572937 4.105997 2.602020 1.485582 2.575155 0.000000 4.948426 3.375175 1.240471 4.119009 3.563817 2.613596 2.589076 1.507116 3.831027 0.000000 1.361095 2.939149 4.714185 1.222751 3.459503 1.485040 2.566886 2.534894 2.982122 3.842947 0.000000 2.939289 1.360916 3.501231 3.459635 1.222692 1.485063 2.535638 2.561445 3.830334 2.970760 2.519330 0.000000 4.387762 5.846642 4.411242 3.908357 5.324500 3.528150 2.495000 2.987939 1.394900 4.154856 3.737576 4.898262 0.000000 3.309816 5.544587 5.189635 4.214990 4.414961 3.361014 2.495182 3.796037 1.395042 5.054058 3.454659 4.364621 2.416068 0.000000 5.648915 3.414326 2.360400 4.476614 4.350254 3.476932 3.890426 2.572660 5.112698 1.454091 4.457156 3.583583 5.333921 6.334409 0.000000 5.129622 7.097176 5.759212 4.773008 6.517043 4.759076 3.776379 4.359000 2.416030 5.542014 4.699428 6.139235 1.394927 2.789670 6.689109 0.000000 4.244394 6.850371 6.375009 5.027010 5.797684 4.636428 3.776448 4.947907 2.416108 6.244445 4.477580 5.722436 2.789785 1.394805 7.511054 2.415879 0.000000 5.355678 3.272404 3.606042 3.822645 4.825908 3.568818 4.357144 2.920623 5.439231 2.467486 4.105126 3.799974 5.599887 6.612344 1.394951 6.875068 7.721927 0.000000 6.941218 4.334185 2.815831 5.859634 5.143510 4.733634 5.029512 3.846708 6.293669 2.467549 5.804451 4.584876 6.495599 7.512323 1.394851 7.848406 8.708452 2.415960 0.000000 1.431232 4.569478 6.986497 2.728340 4.922568 3.673867 4.514409 4.856056 4.404771 6.189089 2.360515 4.281520 5.169304 4.136710 6.764582 5.634558 4.705126 6.252293 8.093257 0.000000 4.569565 1.431171 4.926333 4.922586 2.728375 3.673849 4.854063 4.501525 6.176500 4.369543 4.281411 2.360415 7.170173 6.673979 4.231551 8.429837 8.011941 4.201093 4.790595 5.589448 0.000000 5.068887 7.532650 6.615022 5.270548 6.715825 5.212711 4.275372 5.174666 2.789791 6.448111 5.012340 6.485819 2.416035 2.415839 7.663262 1.394837 1.394734 7.835815 8.855409 5.427333 8.800599 0.000000 6.459359 4.109015 4.774106 4.845579 5.931322 4.868258 5.743927 4.315015 6.819085 3.746528 5.259403 4.920686 6.928848 7.976786 2.416082 8.163499 9.069696 1.394832 2.789757 7.222246 4.736223 9.152399 0.000000 7.824464 4.996187 4.209334 6.572892 6.192667 5.776858 6.269406 4.988718 7.518406 3.746665 6.670986 5.549425 7.670981 8.737450 2.416073 8.998589 9.923226 2.789678 1.394995 8.864087 5.266317 10.039232 2.415911 0.000000 2.398179 5.463882 8.008232 4.217031 5.437045 4.739654 5.443220 6.051164 5.256103 7.344613 3.656539 5.085518 6.166452 4.614759 8.006296 6.487644 5.035902 7.591665 9.286301 1.513877 6.243851 5.979685 8.561303 10.094559 0.000000 5.464080 2.398310 5.931353 5.437154 4.217105 4.739773 6.047306 5.426917 7.332726 5.215697 5.085506 3.656525 8.194932 7.904686 4.673192 9.447469 9.196710 4.304254 5.092118 6.243909 1.513904 9.897685 4.393350 5.167766 6.969266 0.000000 7.615164 4.900026 5.014896 6.145924 6.535308 5.832357 6.568985 5.176539 7.743917 4.243849 6.440832 5.691285 7.858038 8.940728 2.789758 9.137463 10.083518 2.415750 2.416094 8.479304 5.241624 10.171323 1.394607 1.394959 9.768654 4.836489 0.000000 3.942474 3.929703 2.528446 4.348365 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7.229193 5.632255 9.260840 0.000000 7.901075 5.760059 4.255145 6.752102 6.468561 5.980324 6.398145 5.028463 7.616211 3.811423 6.779275 5.972092 7.751121 8.875163 2.455635 9.086631 10.061668 2.833177 1.407932 8.946488 6.227190 10.159961 2.452258 0.000000 2.424950 4.858990 8.115342 4.246806 5.640326 4.788736 5.738052 6.205907 5.711138 7.413457 3.714245 4.967267 6.690678 5.151666 8.015819 7.128398 5.706615 7.547164 9.329702 1.524172 5.580934 6.689302 8.505418 10.118866 0.000000 4.865409 2.424272 6.209207 5.638217 4.249748 4.785250 6.211074 5.693673 7.423697 5.645570 4.962691 3.719243 8.445237 7.816712 5.440797 9.654824 9.107980 5.133776 6.068469 5.595388 1.524423 9.955549 5.510160 6.392468 5.921686 0.000000 7.671596 5.704059 5.091143 6.339654 6.877804 6.055861 6.703574 5.233751 7.835067 4.333317 6.554003 6.156496 7.931275 9.069373 2.834662 9.216178 10.211169 2.449835 2.445487 8.525204 6.249216 10.280853 1.414612 1.416961 9.749813 6.134917 0.000000 4.111844 3.986358 2.599052 4.339674 2.527595 2.198652 1.099847 2.200140 2.212982 2.756076 3.507137 2.643953 3.279671 2.938351 4.217533 4.502736 4.259057 4.969828 5.180819 5.526475 5.000195 4.900106 6.359262 6.524088 6.303718 6.323987 7.028447 0.000000 3.954253 4.031342 3.279383 2.427353 4.373715 2.203255 2.235662 1.097041 2.847811 2.219033 2.598002 3.495794 2.937777 4.120323 2.814233 4.232658 5.123950 2.789745 4.164278 4.944018 5.451939 5.173754 4.118260 5.147425 6.288226 6.179963 5.129732 3.135331 0.000000 5.253484 6.109382 4.284710 3.982051 5.709739 3.820203 2.761726 2.854456 2.176292 3.820903 4.165406 5.190151 1.095994 3.436961 4.777027 2.178314 3.919217 5.066667 5.858357 6.110880 7.502032 3.442063 6.310143 6.958545 7.339872 8.436195 7.154702 3.489233 2.471776 0.000000 3.292441 5.033801 5.458432 4.348650 3.956440 3.279184 2.717599 4.120292 2.177525 5.305084 3.495480 3.905756 3.435559 1.096498 6.600100 3.919223 2.179146 6.898054 7.790717 4.251245 6.068221 3.443869 8.274414 9.029707 4.629794 7.273623 9.244606 2.895652 4.570887 4.340571 0.000000 6.490051 8.139398 6.688001 5.402544 7.661446 5.786377 4.722009 5.207479 3.446627 6.307367 5.722750 7.194593 2.176925 3.918451 7.257464 1.095726 3.439423 7.397987 8.343585 6.957638 9.556805 2.178840 8.570952 9.395274 8.034614 10.485708 9.498341 5.390749 4.748887 2.505611 5.014935 0.000000 5.037720 7.368469 7.496345 5.682276 6.461489 5.446584 4.697823 5.998609 3.448522 7.305502 5.258190 6.332130 3.919167 2.175653 8.571857 3.439228 1.095928 8.759016 9.801123 5.400063 8.479369 2.180410 10.109778 11.021676 5.667501 9.577454 11.162292 5.027234 6.114241 5.015132 2.507942 4.346581 0.000000 4.467896 3.548914 4.049794 2.904856 4.884202 3.137455 4.005075 2.603999 4.910596 2.796140 3.239328 3.802383 5.128776 6.017651 2.192655 6.355726 7.091480 1.095415 3.453663 5.260835 4.769629 7.241624 2.170037 3.928476 6.606951 4.991608 3.437675 4.711483 2.218823 4.619502 6.234203 6.803427 7.992808 0.000000 7.472396 5.423683 2.494441 6.649978 5.305318 5.222477 5.225812 4.170747 6.494107 2.675267 6.397935 5.151673 6.729551 7.717298 2.165294 8.092777 8.930074 3.436795 1.095248 8.749808 5.920658 9.099305 3.921599 2.188758 9.823842 6.589048 3.448406 5.054515 4.643372 6.016448 7.841527 8.486798 9.868060 4.345547 0.000000 2.118021 5.004965 7.387300 2.687637 5.816031 4.085361 4.806799 5.128689 4.466113 6.530351 2.698475 4.912144 5.089722 4.175063 7.112863 5.418393 4.568619 6.550191 8.519605 1.104506 6.182937 5.183185 7.556111 9.312731 2.201921 6.585572 8.887809 5.663383 4.887166 5.676805 4.137645 6.189090 4.818862 5.501893 9.077848 0.000000 2.118722 4.152549 7.350968 2.710683 5.609820 4.088933 5.281356 5.221220 5.423867 6.388807 2.698406 4.561288 6.138883 5.399906 6.666223 6.754273 6.088813 5.906987 8.005507 1.104927 5.167562 6.734247 6.705023 8.609556 2.201736 5.222134 8.034974 6.082568 5.029165 6.504376 5.204124 7.504661 6.413524 4.896246 8.682729 1.792011 0.000000 4.999405 2.119107 4.614838 5.818069 2.678543 4.084371 5.148449 4.808324 6.539688 4.447163 4.906865 2.695115 7.631385 7.002969 4.589964 8.927182 8.394160 4.885449 5.051432 6.182460 1.104663 9.267553 5.573397 5.722152 6.568850 2.201269 5.961237 4.919599 5.610662 7.603903 6.434300 9.790264 8.913682 4.966786 5.239914 7.046820 6.140581 0.000000 4.141774 2.118487 5.678601 5.600497 2.727692 4.092214 5.273456 5.292384 6.428140 5.417552 4.548261 2.708701 7.671550 6.548473 5.793051 8.815337 7.855081 5.880598 6.532054 5.156690 1.105027 8.899925 6.680989 7.262404 5.196399 2.202442 7.331511 5.138523 6.035348 7.879333 5.799480 9.772452 8.188985 5.637354 6.774185 6.128517 5.232739 1.791300 0.000000 6.410425 8.652645 7.985380 6.122365 7.961888 6.412007 5.440324 6.413356 3.938122 7.699691 6.163180 7.645779 3.443430 3.442801 8.839377 2.180735 2.182385 8.966055 10.031960 6.662629 9.964805 1.095802 10.237652 11.179050 7.331431 10.972711 11.273586 5.974446 6.186846 4.347740 4.349958 2.512193 2.513899 8.226821 10.137555 5.818727 7.471171 10.335900 9.906426 0.000000 6.596250 5.228459 5.834138 5.037735 6.908124 5.545042 6.462079 5.006995 7.381693 4.728441 5.530202 5.889636 7.458586 8.503023 3.446181 8.619029 9.536338 2.174645 3.922031 7.131509 6.016040 9.592106 1.095359 3.444700 8.423149 5.667432 2.179311 7.072838 4.597193 6.803820 8.706428 8.906033 10.437244 2.493573 5.016929 7.444054 6.469150 6.122100 7.047530 10.525816 0.000000 8.932371 6.665377 4.912116 7.839907 7.238511 6.965822 7.309419 5.998378 8.544914 4.683169 7.833769 6.863429 8.663669 9.808115 3.448101 9.994804 11.000750 3.928599 2.174224 10.007495 6.982215 11.088791 3.444668 1.095424 11.148120 7.127046 2.181913 7.334850 6.167750 7.844084 9.949657 10.273781 11.963022 5.023886 2.528005 10.391557 9.674948 6.364280 8.006079 12.104912 4.349450 0.000000 2.679258 4.428463 8.082239 4.674768 5.334169 4.880117 5.990298 6.377611 6.215167 7.423680 3.992692 4.728884 7.302006 5.736250 7.953947 7.887846 6.463340 7.510169 9.189683 2.178219 4.890201 7.515822 8.404266 9.932632 1.103320 5.142893 9.579469 6.437679 6.582490 7.885137 5.083110 8.826670 6.447969 6.655324 9.674449 3.115360 2.548799 5.919259 4.416013 8.228006 8.340870 10.923386 0.000000 2.677139 5.233653 8.113530 4.660465 5.548467 4.875456 5.575254 6.300624 5.399259 7.544073 3.991354 5.065945 6.444952 4.601962 8.329906 6.779661 5.057952 8.024012 9.638780 2.177300 5.950350 6.165647 9.095781 10.545827 1.103273 6.520168 10.303168 6.041881 6.473441 7.217282 3.984262 7.739770 4.866013 7.110995 10.028532 2.548787 3.114698 6.852130 5.445068 6.764458 9.115903 11.560677 1.789644 0.000000 3.398056 5.824076 9.133351 4.891887 6.736629 5.777944 6.715557 7.130251 6.573206 8.372807 4.577326 6.025331 7.435949 5.979039 8.900404 7.740882 6.352485 8.317308 10.231217 2.163752 6.512986 7.244255 9.192505 10.952696 1.105226 6.683079 10.482718 7.339997 7.100875 8.092009 5.540201 8.580939 6.233207 7.333785 10.780958 2.552664 2.553658 7.539404 6.145241 7.770631 8.999445 11.996555 1.791245 1.790672 0.000000 4.441843 2.681451 6.833749 5.332284 4.686599 4.881600 6.390065 5.943334 7.445556 6.150840 4.727380 4.005519 8.461049 7.726258 5.991326 9.577207 8.932524 5.493110 6.783230 4.911020 2.178595 9.792757 5.882744 7.104085 5.150398 1.103431 6.690891 6.638604 6.306462 8.531274 7.179391 10.413167 9.340071 5.146494 7.380587 5.942519 4.446374 3.115198 2.548099 10.762093 5.869644 7.914175 4.342406 5.862472 5.806446 0.000000 5.240050 2.672615 5.971233 5.546893 4.652557 4.863809 6.276697 5.505045 7.530839 5.306102 5.060942 3.987801 8.412570 8.104615 4.827855 9.668008 9.399296 4.399618 5.364981 5.968555 2.176392 10.116332 4.576010 5.513601 6.524346 1.103373 5.145562 6.461688 5.888524 8.265260 7.692000 10.417264 9.971392 4.388464 5.997298 6.874329 5.475024 2.549000 3.114439 11.146901 4.708006 6.243853 5.858019 7.180421 7.257901 1.790367 0.000000 5.830158 3.397627 6.949836 6.734468 4.895411 5.775457 7.143671 6.678493 8.388457 6.512141 6.020525 4.582051 9.454736 8.728326 6.282996 10.671810 10.031659 6.062217 6.742709 6.527079 2.164434 10.936081 6.329011 6.986593 6.682378 1.105284 6.790871 7.147850 7.223207 9.454771 8.112561 11.523350 10.452110 6.018931 7.187124 7.555123 6.171737 2.549629 2.556712 11.954169 6.497153 7.602714 5.799416 7.251362 7.409018 1.791251 1.791049 0.000000 8.570705 6.579847 6.163786 7.203744 7.879739 7.081103 7.780255 6.302627 8.889411 5.429199 7.486507 7.147027 8.948647 10.118783 3.930595 10.203464 11.242888 3.441730 3.438197 9.332925 7.017418 11.285146 2.179804 2.182330 10.549149 6.713934 1.095936 8.119778 6.142032 8.151508 10.294205 10.440948 12.192540 4.339533 4.357519 9.709604 8.754992 6.742649 8.117409 12.259879 2.509547 2.513224 10.349262 11.166296 11.227607 7.247732 5.659647 7.281683 0.000000 0.2397925 0.1414261 0.1104862 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18204 LenP2D= 55389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.82D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 299 299 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1225.50962281819 -1225.67175443979 -0.162131621597 -1225.79476589590 -0.123011456112 -1225.06315206362 0.731613832281 -1225.99188304063 -0.928730977009 -1226.04321479293 -0.051331752301 -1226.04697271196 -0.003757919028 -1226.04732602017 -0.000353308206 -1226.04736036327 -0.000034343102 -1226.04736813985 -0.000007776581 -1226.04723636241 0.000131777434 -1226.04724604554 -0.000009683130 -1226.04724306664 0.000002978905 -1226.04724641119 -0.000003344553 -1226.04724652211 -0.000000110921 -1226.04724652309 -0.000000000974 -1226.04724652324 -0.000000000158 -1226.04724652327 -0.000000000022 -1226.04724652333 -0.000000000063 -1226.04724652 19 1.222034048043e+03 -7.899608821906e+03 2.932582239557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 983040000 MDV= 982837347 LenX= 982837347 LenY= 982738310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02831643e-01 -1.33523902e+00 1.16396719e+00 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 8 8 8 8 8 6 6 6 6 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 1 1 -0.003735349 0.001429850 -0.020167755 0.002772072 0.004849085 0.020429878 -0.004521884 0.022524717 -0.037970800 0.001840152 0.001478931 0.049246269 -0.003872333 -0.011577893 -0.045012961 -0.000678532 -0.017036534 0.002669076 0.011315051 0.020045343 -0.007976999 -0.017196951 0.019093744 0.006177488 -0.013413794 -0.003911580 -0.000401930 0.019127582 -0.009601569 0.005894656 -0.012460659 0.006866139 -0.028169427 0.017005510 0.011190449 0.020007783 0.000624159 0.010089317 0.005678192 0.006143615 -0.008081807 -0.006758906 0.005730346 -0.000589581 0.004746191 0.002214981 0.008343949 0.006015402 0.007805798 -0.006040277 -0.004465140 0.000757642 -0.008483129 0.016185574 -0.014279906 0.007773633 -0.009672899 0.018504731 -0.019529402 0.019139591 -0.022362369 -0.020415094 -0.013484052 0.012369256 0.004213697 0.005047204 0.001063338 -0.005387231 0.009026350 -0.006608126 0.004815066 -0.007455286 -0.000669757 0.000450615 -0.009474307 0.000462327 0.002997122 0.008982279 -0.011378625 -0.003092709 0.007151639 -0.004842739 -0.003371940 -0.005347759 0.003302181 -0.003891056 0.008602128 -0.007109611 0.000771556 0.000277478 -0.003118887 -0.004612224 -0.003355053 0.000771544 0.005241676 0.004054916 0.005463610 -0.003214312 -0.002318195 0.008225628 -0.001487992 -0.000936454 0.005621749 0.002210701 -0.004799329 0.000120426 0.005049215 0.005855803 -0.004925225 0.000208751 0.006470589 0.000739512 0.003018925 -0.007136632 0.004738699 -0.002264916 -0.006270610 0.006267337 0.001889981 0.002130568 0.000089729 -0.003072576 0.005424847 -0.005264057 0.002391610 -0.002695520 -0.003054977 -0.005351077 -0.002415871 0.005411719 0.002572881 -0.002331885 0.002739760 -0.002896319 0.005066588 0.002213644 -0.005173826 0.003819013 -0.004684644 0.004280878 0.001553288 -0.003282907 -0.003713633 -0.004279470 -0.005980761 -0.001001155 0.003244450 0.049246269 0.010737435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.07791115376 -1226.07799303260 -0.000081878841 -1226.07799480969 -0.000001777091 -1226.07799246244 0.000002347253 -1226.07825409388 -0.000261631435 -1226.07825953673 -0.000005442852 -1226.07825765607 0.000001880660 -1226.07826034905 -0.000002692983 -1226.07826047344 -0.000000124386 -1226.07826047667 -0.000000003235 -1226.07826047678 -0.000000000109 -1226.07826047693 -0.000000000151 -1226.07826047697 -0.000000000035 -1226.07826048 13 1.220104467242e+03 -7.768494700695e+03 2.868358097928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 983040000 MDV= 982837347 LenX= 982837347 LenY= 982738310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813498 -18.809133 -18.769245 -18.765232 -18.757108 -10.040375 -10.036324 -9.994233 -9.962305 -9.958882 -9.958524 -9.933838 -9.932242 -9.924762 -9.922434 -9.919811 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0.123834 0.131660 0.132345 0.137969 0.142381 0.145423 0.150958 0.153882 0.157458 0.158930 0.160045 0.161856 0.168370 0.173877 0.181357 0.181925 0.185783 0.189504 0.190223 0.199957 0.202782 0.206345 0.211943 0.214578 0.218890 0.226537 0.228278 0.232296 0.240250 0.241310 0.243878 0.257384 0.263061 0.264189 0.267502 0.268945 0.273609 0.275812 0.276214 0.283229 0.287724 0.294723 0.298402 0.305884 0.312978 0.319242 0.324369 0.329017 0.335324 0.343015 0.345338 0.349745 0.353687 0.356404 0.360175 0.363345 0.368951 0.372200 0.374755 0.378381 0.382563 0.387612 0.391996 0.393962 0.396768 0.399749 0.408919 0.414777 0.418777 0.422007 0.423733 0.427759 0.433930 0.436978 0.443841 0.449667 0.458089 0.466198 0.468316 0.480582 0.481780 0.497235 0.500690 0.504677 0.514418 0.524135 0.527585 0.544604 0.554003 0.555799 0.565995 0.583583 0.593468 0.602980 0.612107 0.617098 0.621885 0.624619 0.630921 0.654030 0.659022 0.662049 0.681326 0.696298 0.712212 0.729311 0.741811 0.761409 0.765237 0.774892 0.783824 0.794534 0.805833 0.823822 0.833980 0.849151 0.862608 0.866647 0.876560 0.880104 0.887687 0.900089 0.910929 0.914966 0.929831 0.939635 0.945575 0.948486 0.963852 0.968514 0.985248 0.990705 1.000523 1.012341 1.028607 1.038092 1.051874 1.053267 1.057587 1.063540 1.069393 1.078647 1.083939 1.093346 1.101172 1.112762 1.125188 1.131354 1.135991 1.167981 1.190331 1.205217 1.231131 1.240797 1.259022 1.265048 1.277907 1.305398 1.325578 1.339066 1.355010 1.414159 1.483607 1.496667 1.512764 1.666129 1.713341 1.761035 1.801403 1.835337 22.279062 22.361542 22.412732 22.486244 22.489835 22.510897 22.543805 22.550846 22.556743 22.566320 22.591425 22.612112 22.614821 22.621338 22.649471 22.668859 22.678819 22.685723 22.697589 22.721329 22.770068 22.780440 41.507897 41.523887 41.552550 41.579090 41.585441 29.115082 29.115261 29.116673 29.116591 29.116777 15.955602 15.955379 15.954772 15.959546 15.959583 15.953592 15.953382 15.954721 15.953190 15.956035 15.954480 15.954088 15.955460 15.955613 15.954383 15.955774 15.955450 15.956268 15.954620 15.954477 15.956519 15.956539 2.452649 2.515696 2.604271 2.806683 2.813369 1.556819 1.507746 1.501131 1.547471 1.551740 1.633944 1.615828 1.616957 1.605348 1.641440 1.603956 1.665673 1.552227 1.529367 1.481458 1.459575 1.527080 1.552905 1.557625 1.584929 1.221484 1.228207 1.458826 1.216421 1.228041 1.279703 1.481765 1.496447 1.934641 2.035106 1.445163 1.444238 1.338141 1.432690 1.336169 1.458139 1.337956 1.481225 1.581593 1.441573 1.236648 1.368495 1.371297 1.601167 1.128940 1.304725 1.312346 1.213058 1.339737 1.853265 1.489228 1.537220 1.717198 1.755104 1.662948 1.594514 2.192694 2.275031 2.384819 1.226354 1.297930 2.260469 1.254779 1.342036 2.368963 1.820750 2.322931 2.093254 1.396331 1.531259 1.404854 1.760282 2.110105 2.242863 1.330738 1.311416 1.229242 1.559074 1.532703 1.363941 1.259736 1.213606 1.591503 1.411885 1.330637 1.277263 1.267582 1.157898 1.497793 1.443338 1.277569 1.339579 1.219805 1.244113 1.151120 1.224028 1.449449 1.521384 1.516403 1.183609 1.476243 1.202272 1.577659 1.281202 1.672906 1.310795 1.477314 1.493393 1.470533 1.905288 1.414147 1.516850 1.397834 1.704041 1.329416 1.321272 1.558305 1.342585 1.435597 1.499060 1.342560 1.478621 1.541501 1.572281 1.634432 1.532338 1.621860 1.508835 1.539679 1.928372 1.681095 1.609035 1.989477 1.414034 1.838598 1.677562 1.832933 1.666327 1.577040 1.686804 1.873375 1.647148 1.798877 1.733666 1.971744 1.887782 1.747957 2.096500 1.789213 1.967280 1.912626 1.997279 2.027765 1.943563 1.952331 2.150785 2.319401 1.980280 2.116495 2.214988 1.748009 2.263965 2.784428 1.888161 1.899062 2.299154 2.453142 2.308165 2.056989 2.300150 2.221497 2.043458 2.210722 2.007264 2.076428 1.944233 2.067853 1.998283 2.133743 2.948199 2.083576 2.420332 2.841147 2.624131 2.456689 2.126416 2.144314 2.387914 2.426250 2.664064 2.690501 2.574420 2.431122 2.396820 2.465579 2.399336 2.487663 2.462213 2.564380 2.618936 2.731502 2.959570 2.933948 2.753149 2.819191 2.813636 2.779725 2.800527 2.849452 2.901799 2.869566 2.970281 2.936382 2.922894 2.852520 2.938437 2.850553 2.828678 2.851753 2.871132 2.824883 3.002564 2.717405 2.568417 2.625990 2.663172 2.682279 2.755728 2.705054 2.767536 2.787872 2.647295 2.853656 2.721137 2.626797 2.683241 2.994510 3.034159 3.087823 2.693157 2.764575 2.753923 2.940903 3.153377 2.858688 2.821914 2.972515 2.974105 2.938483 3.046653 5.084793 5.098278 5.200575 5.455655 5.508565 57.413418 57.407741 57.407284 57.405749 57.405376 57.412000 57.406487 57.410057 57.405853 57.402313 57.406890 57.382442 57.383675 57.409918 57.398638 57.397562 57.394547 57.395285 57.385393 57.384230 57.380671 57.381046 105.849862 105.846627 105.841347 105.838533 105.837092 1.220104467242D+03 PT8122S Mon Jan 8 19:42:36 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O C C C C 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 H H 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85922 0.95185 0.90756 1.16931 1.07463 1.16819 0.37336 0.25174 0.37690 1.13242 0.85922 0.95222 0.90436 1.13335 1.09631 1.18069 0.33484 0.28351 0.39060 1.13255 0.85911 0.97829 0.86679 1.34322 0.96914 1.04736 0.44067 0.33230 0.22551 1.13253 0.85913 0.97483 0.86380 1.11044 1.19334 1.07250 0.40289 0.40853 0.22466 1.13254 0.85912 0.97797 0.85907 1.14387 1.17457 1.05438 0.40379 0.40905 0.20157 1.17420 0.81383 0.72823 0.56556 0.90932 0.83296 0.89688 0.11786 -0.07885 -0.02755 1.17424 0.81396 0.73137 0.61452 0.87325 0.82986 0.94894 0.05007 0.11911 0.18472 1.17422 0.81392 0.73073 0.61880 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0.07474 0.08794 1.17444 0.81420 0.75102 0.60563 0.87847 0.83654 0.85922 0.11588 0.09354 0.09115 1.17442 0.81416 0.75528 0.53629 0.93341 0.85815 0.80993 0.11863 0.07687 0.16369 1.17441 0.81410 0.75402 0.53347 0.90416 0.80187 0.90119 -0.02176 0.21418 0.17907 1.17441 0.81413 0.75444 0.53713 0.92943 0.79783 0.87955 0.12392 0.19619 0.03172 1.17421 0.81436 0.72610 0.68369 0.92067 0.88504 0.91612 0.20605 0.15528 0.19196 1.17421 0.81436 0.72608 0.68376 0.91115 0.90758 0.90270 0.19234 0.18735 0.17524 1.17445 0.81413 0.75934 0.53413 0.92650 0.78091 0.88374 0.11333 0.16592 0.07261 0.50179 0.16072 0.50654 0.16542 0.51622 0.24648 0.51459 0.23964 0.51603 0.25754 0.51623 0.25779 0.51427 0.20930 0.51018 0.21223 0.51239 0.25232 0.51293 0.25643 0.51238 0.25285 0.51293 0.25725 0.51592 0.25584 0.51533 0.25123 0.51537 0.25119 0.50861 0.26171 0.50839 0.25913 0.50710 0.27968 0.50890 0.26423 0.50813 0.25689 0.50720 0.28001 0.51541 0.25148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O C C C C 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 H H -0.265172 -0.267522 -0.194948 -0.242653 -0.215936 0.067552 -0.340040 -0.372829 0.431229 0.056043 0.223530 0.183169 -0.415528 -0.400839 0.302808 -0.231192 -0.234876 -0.344532 -0.350169 -0.224223 -0.220097 -0.240824 -0.254710 -0.238746 -0.673477 -0.674778 -0.225044 0.337493 0.328038 0.237305 0.245769 0.226428 0.225982 0.276431 0.277591 0.235285 0.230641 0.234775 0.229817 0.228248 0.233437 0.233436 0.229677 0.232478 0.213219 0.226870 0.234982 0.212799 0.233106 0.00000 -2.31054414e-01 -1.40384788e+00 1.29937914e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5873 -3.5682 3.3027 4.8974 -127.2733 -141.5112 -168.0897 -1.1546 -1.5892 4.5524 18.3514 4.1135 -22.4650 -1.1546 -1.5892 4.5524 -26.2696 -59.6032 29.8321 13.0314 7.5506 24.6678 -14.0764 -17.4968 19.3346 -6.4002 -7163.0416 -4042.9486 -1644.6452 -108.8576 -17.9122 83.6236 -15.8770 -14.6603 -84.0779 -1909.7068 -1556.7271 -947.7604 27.8057 183.2807 26.3963 0 -1226.0782605 5.362E-9 6.199E-5 13.6438505,3.0582992,-16.7021498,-0.8584435,-1.1815413,3.3846145 C01 [X(C22H22O5)] -0.2310544 -1.4038479 1.2993791 @ 0.000000163 -0.000163043 0.000121609 -0.000127121 -0.000057211 -0.000107099 -0.000007674 0.000042317 -0.000104680 0.000009568 0.000009734 0.000150129 -0.000010688 -0.000029162 -0.000180903 -0.000062127 -0.000319243 -0.000074244 0.000011675 0.000151917 -0.000060407 -0.000032192 0.000145332 0.000142253 -0.000026479 0.000001294 0.000022042 0.000045240 -0.000028806 0.000005969 0.000020392 0.000122567 -0.000157300 0.000105872 0.000001069 0.000200914 0.000043533 0.000043019 0.000021157 0.000040409 -0.000026625 -0.000033543 0.000023801 -0.000040505 -0.000015337 -0.000001235 -0.000002266 -0.000010135 0.000001565 0.000003326 -0.000003015 -0.000043790 -0.000032005 0.000120645 -0.000083034 0.000035287 -0.000006009 -0.000033703 0.000070124 -0.000158705 0.000092625 0.000052991 0.000164225 0.000017804 0.000000447 0.000009409 0.000032945 0.000004798 -0.000022371 -0.000007411 0.000001253 0.000007773 -0.000000259 -0.000033867 -0.000089121 -0.000009898 0.000003958 0.000085057 -0.000020555 0.000002543 0.000000411 0.000023182 0.000001971 -0.000002689 -0.000026187 -0.000012639 0.000041319 -0.000027817 -0.000016223 -0.000005756 -0.000016229 -0.000012349 -0.000001091 -0.000001326 0.000010980 0.000003380 0.000003695 -0.000008740 -0.000013067 0.000036456 0.000011174 -0.000042886 0.000033806 -0.000002361 -0.000011521 0.000001309 0.000026404 0.000048155 -0.000013295 0.000010658 0.000035185 -0.000008946 0.000017835 -0.000040061 0.000006770 0.000006083 -0.000059616 0.000004641 0.000006898 0.000001141 0.000003425 -0.000002327 0.000015044 -0.000006611 0.000002058 -0.000004158 -0.000000461 -0.000004823 0.000011611 0.000015484 0.000012017 0.000011808 -0.000002512 0.000005833 0.000017928 0.000010177 -0.000011680 -0.000012498 -0.000012631 0.000004954 -0.000011385 0.000004255 -0.000002863 -0.000019171 -0.000006613 -0.000002105 0.000009612 344.23239999999976 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226759 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-333.inp" -scrdir="/scratch/" chk=000226759-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 000226759 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 16 16 16 16 16 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000066 0.104941 0.024794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2453.9538937843 314 736 314 97 97 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024895 0.000000 5.739304 4.318205 0.000000 2.330097 3.746714 5.290343 0.000000 3.748692 2.332680 3.464323 4.802766 0.000000 2.380119 2.378055 3.371841 2.458743 2.463048 0.000000 3.452489 3.794328 2.957567 3.320150 2.982466 1.555696 0.000000 3.786728 3.429008 2.419535 2.919869 3.374580 1.564837 1.512918 0.000000 3.733806 5.008978 4.248994 3.489388 4.255727 2.668776 1.502927 2.647989 0.000000 5.000190 3.696493 1.266843 4.223394 3.517785 2.669097 2.633052 1.511932 3.925571 0.000000 1.386135 2.847312 4.772885 1.254120 3.658165 1.507882 2.635400 2.584967 3.073964 3.877279 0.000000 2.853059 1.392453 3.473023 3.660789 1.250275 1.509444 2.611334 2.653094 3.892165 3.069883 2.567992 0.000000 4.772755 6.058856 4.727657 3.886750 5.505297 3.684577 2.547386 3.150755 1.415989 4.333379 3.907770 5.050311 0.000000 3.657346 5.477688 5.367321 4.105911 4.560043 3.382332 2.523358 3.862693 1.419291 5.140890 3.523056 4.354328 2.443490 0.000000 5.677505 3.986280 2.417390 4.587585 4.499314 3.603553 3.967311 2.575155 5.186447 1.499297 4.497845 3.871834 5.439175 6.426241 0.000000 5.566590 7.282679 6.100735 4.758941 6.710153 4.923189 3.842432 4.542338 2.456571 5.743239 4.896191 6.285956 1.413278 2.822732 6.813940 0.000000 4.643809 6.804759 6.607735 4.938473 5.957011 4.699547 3.825194 5.061141 2.457608 6.373534 4.593369 5.739694 2.823245 1.411273 7.624085 2.445168 0.000000 5.357426 3.906866 3.702682 3.959735 5.074908 3.733778 4.450927 2.964253 5.510667 2.557151 4.155283 4.155176 5.701015 6.699260 1.422202 6.993510 7.827680 0.000000 7.012007 4.987303 2.849259 6.004444 5.326213 4.895995 5.139262 3.866964 6.391939 2.509691 5.885628 4.924745 6.596721 7.642129 1.421537 7.964246 8.848611 2.455480 0.000000 1.498491 4.202590 7.139311 2.759548 5.209592 3.772759 4.773963 5.024218 4.758573 6.298934 2.447785 4.297303 5.585842 4.515435 6.820313 6.121116 5.161141 6.260303 8.185615 0.000000 4.198335 1.497695 5.107513 5.205632 2.762686 3.771326 5.047627 4.762097 6.316523 4.727585 4.288660 2.451533 7.441260 6.668400 4.888344 8.669162 8.013356 4.916819 5.586339 5.252776 0.000000 5.515306 7.609131 6.923481 5.227115 6.904807 5.342194 4.344597 5.340648 2.842320 6.630482 5.189052 6.579529 2.449900 2.449452 7.795132 1.413417 1.415163 7.959604 8.994027 5.934467 8.924716 0.000000 6.479686 4.853895 4.867737 5.024684 6.262948 5.074424 5.861691 4.374297 6.896332 3.842963 5.348703 5.355243 7.008298 8.080603 2.454241 8.253179 9.180310 1.411323 2.826680 7.229193 5.632256 9.260840 0.000000 7.901075 5.760059 4.255145 6.752102 6.468561 5.980323 6.398145 5.028464 7.616212 3.811423 6.779276 5.972092 7.751122 8.875164 2.455635 9.086631 10.061668 2.833178 1.407931 8.946488 6.227190 10.159961 2.452258 0.000000 2.424949 4.858989 8.115342 4.246806 5.640326 4.788736 5.738052 6.205906 5.711138 7.413456 3.714245 4.967267 6.690677 5.151665 8.015819 7.128398 5.706616 7.547164 9.329702 1.524172 5.580934 6.689301 8.505418 10.118866 0.000000 4.865410 2.424273 6.209207 5.638217 4.249748 4.785250 6.211074 5.693673 7.423697 5.645569 4.962691 3.719243 8.445236 7.816712 5.440797 9.654824 9.107980 5.133776 6.068468 5.595387 1.524424 9.955550 5.510160 6.392468 5.921686 0.000000 7.671597 5.704060 5.091144 6.339654 6.877804 6.055861 6.703574 5.233751 7.835068 4.333317 6.554003 6.156496 7.931275 9.069373 2.834662 9.216178 10.211168 2.449835 2.445487 8.525204 6.249216 10.280853 1.414612 1.416961 9.749812 6.134917 0.000000 4.111844 3.986358 2.599052 4.339674 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4.570886 4.340571 0.000000 6.490051 8.139398 6.688001 5.402544 7.661445 5.786377 4.722008 5.207478 3.446627 6.307367 5.722750 7.194592 2.176925 3.918451 7.257463 1.095726 3.439423 7.397987 8.343585 6.957638 9.556805 2.178840 8.570952 9.395273 8.034614 10.485708 9.498340 5.390749 4.748886 2.505611 5.014936 0.000000 5.037719 7.368469 7.496345 5.682276 6.461489 5.446584 4.697823 5.998608 3.448521 7.305502 5.258189 6.332130 3.919167 2.175653 8.571857 3.439228 1.095928 8.759016 9.801124 5.400064 8.479369 2.180410 10.109778 11.021676 5.667500 9.577454 11.162292 5.027234 6.114241 5.015132 2.507942 4.346582 0.000000 4.467896 3.548914 4.049794 2.904855 4.884202 3.137455 4.005075 2.604000 4.910597 2.796140 3.239328 3.802383 5.128777 6.017651 2.192655 6.355727 7.091480 1.095415 3.453663 5.260835 4.769629 7.241625 2.170037 3.928476 6.606950 4.991608 3.437675 4.711483 2.218824 4.619502 6.234203 6.803426 7.992808 0.000000 7.472396 5.423683 2.494442 6.649979 5.305318 5.222476 5.225812 4.170748 6.494107 2.675267 6.397935 5.151673 6.729551 7.717298 2.165294 8.092777 8.930074 3.436796 1.095248 8.749808 5.920657 9.099306 3.921599 2.188757 9.823842 6.589048 3.448406 5.054515 4.643372 6.016449 7.841527 8.486798 9.868060 4.345547 0.000000 2.118021 5.004965 7.387300 2.687637 5.816031 4.085361 4.806799 5.128688 4.466112 6.530351 2.698475 4.912144 5.089721 4.175062 7.112864 5.418393 4.568618 6.550191 8.519605 1.104507 6.182937 5.183184 7.556111 9.312731 2.201921 6.585572 8.887810 5.663382 4.887166 5.676805 4.137645 6.189089 4.818861 5.501893 9.077848 0.000000 2.118722 4.152549 7.350968 2.710683 5.609820 4.088934 5.281356 5.221220 5.423868 6.388806 2.698407 4.561288 6.138883 5.399907 6.666223 6.754273 6.088813 5.906986 8.005507 1.104927 5.167563 6.734247 6.705024 8.609556 2.201736 5.222135 8.034973 6.082568 5.029165 6.504376 5.204125 7.504662 6.413524 4.896246 8.682729 1.792012 0.000000 4.999406 2.119107 4.614838 5.818070 2.678543 4.084371 5.148449 4.808324 6.539689 4.447163 4.906865 2.695116 7.631385 7.002969 4.589964 8.927182 8.394160 4.885449 5.051432 6.182461 1.104663 9.267553 5.573398 5.722152 6.568850 2.201269 5.961237 4.919600 5.610663 7.603903 6.434300 9.790264 8.913683 4.966787 5.239914 7.046821 6.140581 0.000000 4.141774 2.118487 5.678600 5.600497 2.727692 4.092214 5.273456 5.292383 6.428140 5.417552 4.548261 2.708701 7.671550 6.548473 5.793051 8.815337 7.855081 5.880598 6.532053 5.156689 1.105026 8.899925 6.680989 7.262404 5.196399 2.202442 7.331511 5.138523 6.035348 7.879333 5.799479 9.772452 8.188985 5.637353 6.774184 6.128517 5.232739 1.791300 0.000000 6.410425 8.652645 7.985380 6.122365 7.961888 6.412006 5.440324 6.413355 3.938122 7.699691 6.163179 7.645778 3.443430 3.442801 8.839377 2.180735 2.182384 8.966055 10.031961 6.662629 9.964805 1.095802 10.237652 11.179050 7.331431 10.972711 11.273585 5.974446 6.186845 4.347740 4.349959 2.512193 2.513899 8.226820 10.137555 5.818726 7.471171 10.335900 9.906426 0.000000 6.596251 5.228459 5.834138 5.037735 6.908124 5.545041 6.462079 5.006995 7.381693 4.728441 5.530202 5.889636 7.458586 8.503023 3.446180 8.619029 9.536338 2.174645 3.922031 7.131509 6.016040 9.592106 1.095358 3.444701 8.423149 5.667432 2.179311 7.072838 4.597193 6.803820 8.706428 8.906033 10.437244 2.493573 5.016929 7.444054 6.469150 6.122100 7.047530 10.525815 0.000000 8.932371 6.665377 4.912116 7.839906 7.238511 6.965822 7.309419 5.998378 8.544915 4.683169 7.833769 6.863429 8.663669 9.808115 3.448101 9.994804 11.000750 3.928599 2.174223 10.007495 6.982214 11.088792 3.444667 1.095424 11.148119 7.127045 2.181913 7.334850 6.167750 7.844084 9.949657 10.273781 11.963022 5.023886 2.528005 10.391557 9.674948 6.364280 8.006078 12.104911 4.349450 0.000000 2.679257 4.428463 8.082238 4.674767 5.334169 4.880117 5.990298 6.377610 6.215167 7.423679 3.992692 4.728883 7.302005 5.736250 7.953947 7.887846 6.463340 7.510168 9.189682 2.178219 4.890201 7.515822 8.404266 9.932632 1.103320 5.142893 9.579469 6.437678 6.582490 7.885137 5.083110 8.826670 6.447969 6.655323 9.674449 3.115361 2.548799 5.919259 4.416013 8.228006 8.340870 10.923386 0.000000 2.677139 5.233654 8.113530 4.660465 5.548467 4.875457 5.575255 6.300624 5.399259 7.544073 3.991354 5.065945 6.444952 4.601962 8.329906 6.779662 5.057953 8.024012 9.638780 2.177300 5.950350 6.165647 9.095782 10.545827 1.103273 6.520169 10.303168 6.041881 6.473442 7.217283 3.984262 7.739770 4.866012 7.110995 10.028533 2.548788 3.114698 6.852130 5.445068 6.764458 9.115903 11.560677 1.789645 0.000000 3.398056 5.824076 9.133351 4.891887 6.736629 5.777944 6.715557 7.130250 6.573206 8.372806 4.577325 6.025331 7.435949 5.979038 8.900404 7.740882 6.352486 8.317307 10.231217 2.163752 6.512986 7.244255 9.192505 10.952696 1.105226 6.683079 10.482718 7.339997 7.100875 8.092008 5.540201 8.580939 6.233207 7.333784 10.780958 2.552665 2.553658 7.539404 6.145240 7.770631 8.999445 11.996555 1.791245 1.790672 0.000000 4.441844 2.681451 6.833749 5.332284 4.686599 4.881600 6.390066 5.943333 7.445556 6.150839 4.727380 4.005519 8.461049 7.726258 5.991326 9.577208 8.932525 5.493110 6.783230 4.911020 2.178596 9.792757 5.882744 7.104084 5.150398 1.103431 6.690891 6.638604 6.306463 8.531275 7.179391 10.413167 9.340071 5.146494 7.380587 5.942520 4.446374 3.115199 2.548099 10.762093 5.869644 7.914174 4.342406 5.862473 5.806446 0.000000 5.240050 2.672616 5.971233 5.546893 4.652558 4.863809 6.276697 5.505045 7.530839 5.306102 5.060942 3.987801 8.412571 8.104616 4.827855 9.668009 9.399297 4.399618 5.364981 5.968555 2.176392 10.116333 4.576011 5.513601 6.524346 1.103373 5.145562 6.461688 5.888524 8.265260 7.692000 10.417265 9.971392 4.388464 5.997298 6.874329 5.475024 2.549000 3.114438 11.146902 4.708006 6.243853 5.858019 7.180422 7.257901 1.790367 0.000000 5.830158 3.397628 6.949836 6.734468 4.895412 5.775457 7.143671 6.678493 8.388457 6.512141 6.020525 4.582051 9.454736 8.728327 6.282996 10.671811 10.031659 6.062216 6.742709 6.527079 2.164434 10.936082 6.329011 6.986592 6.682378 1.105284 6.790871 7.147851 7.223208 9.454771 8.112561 11.523350 10.452110 6.018931 7.187124 7.555123 6.171737 2.549629 2.556713 11.954169 6.497152 7.602713 5.799416 7.251362 7.409018 1.791251 1.791048 0.000000 8.570705 6.579847 6.163785 7.203744 7.879738 7.081102 7.780254 6.302627 8.889411 5.429199 7.486507 7.147026 8.948647 10.118783 3.930594 10.203464 11.242887 3.441730 3.438196 9.332925 7.017418 11.285146 2.179804 2.182330 10.549148 6.713933 1.095935 8.119778 6.142032 8.151508 10.294204 10.440947 12.192539 4.339532 4.357519 9.709604 8.754991 6.742649 8.117408 12.259878 2.509547 2.513224 10.349262 11.166296 11.227606 7.247731 5.659646 7.281682 0.000000 C22H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:25,26,20,21,22,27,16,17,23,24,13,14,18,19,9,15,7,8,10,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(20,21)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s7;s3s8;s1s4s6;s2s5s6;s9;s9;s10;s13;s14;s15;s15;s1;s2;s16s17;s18;s19;s20;s21;s23s24;s7;s8;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397926 0.1414261 0.1104862 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= 21321 NPrTT= 109444 LenC2= 18204 LenP2D= 55389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.82D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 299 299 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1225.55575254299 -1225.69392125222 -0.138168709226 -1225.78740233676 -0.093481084547 -1225.08372168170 0.703680655064 -1226.03594249014 -0.952220808444 -1226.07391854920 -0.037976059063 -1226.07768176564 -0.003763216435 -1226.07808680443 -0.000405038787 -1226.07812811460 -0.000041310177 -1226.07814140016 -0.000013285558 -1226.07824735063 -0.000105950470 -1226.07825520702 -0.000007856387 -1226.07825041235 0.000004794672 -1226.07825578655 -0.000005374201 -1226.07825601851 -0.000000231960 -1226.07825602011 -0.000000001607 -1226.07825602050 -0.000000000382 -1226.07825602062 -0.000000000121 -1226.07825602058 0.000000000032 -1226.07825602 19 1.220104478833e+03 -7.768494770757e+03 2.868358142119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.97D+02 9.97D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.44D+02 3.93D+00. 147 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 6.54D-01 6.22D-02. 147 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.76D-04 8.76D-04. 106 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 5.49D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 7.41D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.21D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.814 -1.960 225.472 9.367 0.458 205.564 506.232 -16.539 378.949 34.042 4.586 465.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9763S Mon Jan 8 20:23:45 2018 -18.81350 -18.80913 -18.76924 -18.76523 -18.75710 -10.04038 -10.03632 -9.99423 -9.96231 -9.95888 -9.95853 -9.93383 -9.93225 -9.92477 -9.92244 -9.91981 -9.91977 -9.91815 -9.91782 -9.91568 -9.90721 -9.90696 -9.90669 -9.90596 -9.90474 -9.90080 -9.89821 -1.01840 -1.00991 -0.95223 -0.93869 -0.93478 -0.82764 -0.78851 -0.77431 -0.71816 -0.70780 -0.70283 -0.68671 -0.68421 -0.67484 -0.64716 -0.61200 -0.59645 -0.56977 -0.56416 -0.55347 -0.54588 -0.53721 -0.53000 -0.50842 -0.49566 -0.48931 -0.47087 -0.45177 -0.44509 -0.43909 -0.43537 -0.42379 -0.41257 -0.41068 -0.40752 -0.40368 -0.40196 -0.39450 -0.38586 -0.38282 -0.37717 -0.37377 -0.37165 -0.36626 -0.36036 -0.35724 -0.35519 -0.35378 -0.34892 -0.33111 -0.32613 -0.32326 -0.32178 -0.31985 -0.31305 -0.31067 -0.30685 -0.30536 -0.30213 -0.28062 -0.28022 -0.26594 -0.25702 -0.24564 -0.23924 -0.23700 -0.22848 -0.22630 -0.21917 -0.20769 -0.10229 -0.06100 -0.05769 -0.04826 -0.03860 -0.03749 -0.01380 0.04550 0.04646 0.07798 0.08197 0.08504 0.08862 0.09363 0.09751 0.10183 0.10280 0.10795 0.10921 0.12331 0.12384 0.13166 0.13236 0.13797 0.14239 0.14543 0.15096 0.15388 0.15746 0.15893 0.16004 0.16186 0.16838 0.17388 0.18136 0.18193 0.18578 0.18951 0.19023 0.19996 0.20278 0.20636 0.21195 0.21459 0.21889 0.22654 0.22828 0.23231 0.24025 0.24131 0.24389 0.25739 0.26306 0.26419 0.26750 0.26894 0.27360 0.27581 0.27621 0.28324 0.28770 0.29473 0.29839 0.30588 0.31298 0.31924 0.32438 0.32901 0.33534 0.34301 0.34534 0.34974 0.35369 0.35640 0.36018 0.36335 0.36894 0.37220 0.37477 0.37838 0.38258 0.38760 0.39201 0.39396 0.39678 0.39976 0.40893 0.41476 0.41878 0.42203 0.42374 0.42775 0.43394 0.43699 0.44384 0.44966 0.45809 0.46620 0.46831 0.48058 0.48178 0.49722 0.50069 0.50468 0.51443 0.52413 0.52759 0.54461 0.55401 0.55580 0.56601 0.58358 0.59345 0.60298 0.61210 0.61712 0.62189 0.62461 0.63092 0.65404 0.65905 0.66207 0.68131 0.69627 0.71222 0.72930 0.74181 0.76140 0.76525 0.77490 0.78381 0.79454 0.80584 0.82382 0.83398 0.84916 0.86261 0.86665 0.87656 0.88010 0.88768 0.90009 0.91093 0.91496 0.92983 0.93963 0.94557 0.94850 0.96385 0.96851 0.98524 0.99070 1.00052 1.01235 1.02861 1.03809 1.05187 1.05327 1.05759 1.06354 1.06939 1.07866 1.08395 1.09335 1.10118 1.11276 1.12520 1.13135 1.13598 1.16799 1.19033 1.20521 1.23114 1.24079 1.25903 1.26505 1.27790 1.30540 1.32558 1.33907 1.35502 1.41415 1.48360 1.49667 1.51276 1.66614 1.71336 1.76104 1.80140 1.83535 22.27906 22.36154 22.41273 22.48624 22.48984 22.51089 22.54380 22.55085 22.55675 22.56632 22.59142 22.61211 22.61483 22.62134 22.64947 22.66885 22.67882 22.68573 22.69759 22.72133 22.77006 22.78045 41.50790 41.52389 41.55255 41.57909 41.58544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O C C C C 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 H H -0.265183 -0.267533 -0.194986 -0.242672 -0.215949 0.067263 -0.340028 -0.372623 0.431364 0.056141 0.223673 0.183160 -0.415566 -0.400859 0.302684 -0.231201 -0.234851 -0.344422 -0.350183 -0.224269 -0.220099 -0.240839 -0.254712 -0.238735 -0.673451 -0.674746 -0.225046 0.337436 0.327992 0.237286 0.245778 0.226426 0.225970 0.276413 0.277608 0.235293 0.230651 0.234787 0.229831 0.228247 0.233436 0.233433 0.229667 0.232473 0.213214 0.226860 0.234975 0.212786 0.233105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.265183 -0.267533 -0.194986 -0.242672 -0.215949 0.067263 -0.002593 -0.044631 0.431364 0.056141 0.223673 0.183160 -0.178280 -0.155081 0.302684 -0.004775 -0.008882 -0.068009 -0.072575 0.241675 0.244519 -0.012592 -0.021277 -0.005301 0.001904 -0.000124 0.008060 0.00000 1.94789957e-01 1.34819596e+00 1.36263885e+00 3.13813601e+02 -1.96024216e+00 2.25472460e+02 9.36714220e+00 4.58267588e-01 2.05563946e+02 -18.0641 -15.6390 -3.4272 0.0003 0.0006 0.0008 5.7371 6.9167 16.6858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6157 -14.6515 16.4904 26.7625 39.5940 44.1768 49.8241 53.8829 56.5078 67.7262 78.0282 88.7046 105.8929 127.5470 144.4682 158.0028 178.1815 187.1830 203.0909 214.9182 236.9956 249.2895 263.2557 273.5271 291.0581 348.8696 358.1960 393.9004 400.9228 402.1122 406.3716 440.1136 447.2950 461.1838 508.0590 524.2737 579.2432 613.1289 616.3510 639.7605 661.8551 684.8889 698.9907 702.3547 717.8315 748.0332 754.0470 771.0034 795.6975 799.3403 799.8387 806.2952 820.0860 821.5560 854.3377 864.0355 866.3217 878.1492 925.3267 952.5701 973.5700 976.5452 979.4992 989.1424 992.0783 995.4776 996.8788 1009.7058 1011.2414 1024.1841 1024.9405 1029.3585 1046.2940 1068.7114 1076.8459 1085.7805 1093.5446 1113.4315 1113.8463 1134.9009 1135.8134 1149.1513 1172.6677 1173.1367 1188.4119 1192.0664 1204.6028 1216.7862 1250.2791 1251.5013 1254.7607 1278.3992 1311.2824 1323.7064 1332.1538 1357.4414 1361.5649 1378.8789 1388.0512 1399.9865 1401.9527 1428.0030 1436.5312 1440.4492 1462.8819 1463.9746 1472.4418 1472.8784 1482.3997 1485.5043 1486.2008 1492.6451 1563.7143 1590.1771 1594.9088 1610.9831 1614.7283 1617.0053 1636.9771 2995.6619 2997.1195 3012.0109 3013.5959 3071.4190 3073.5847 3085.2031 3092.3691 3094.0218 3107.6990 3109.4843 3113.0024 3122.1084 3127.5118 3128.3847 3138.0228 3138.8916 3147.7230 3148.5365 3157.3419 3164.2293 3168.3770 4.7029 4.4973 4.0878 3.5392 4.4946 3.8329 4.3693 2.9981 4.3161 2.6483 7.0766 5.9048 4.6949 3.0747 4.3739 3.1548 3.8726 5.6203 3.5144 5.2025 2.1633 1.5912 1.9599 4.2952 6.1492 4.4276 3.8316 4.5987 3.8117 2.8333 3.7989 6.1597 4.2865 4.8485 4.8976 4.1874 4.9080 6.4345 6.3953 6.4437 6.5699 5.3655 1.9298 1.9202 3.9750 2.3185 6.2207 2.3704 4.3934 1.1539 1.1318 3.2215 3.7607 3.9375 1.2659 1.3332 3.4238 5.3152 1.5201 1.4550 2.6002 4.8595 1.4665 6.0158 5.8829 1.3897 1.3431 1.3846 2.5347 2.4473 2.2806 2.1180 3.0234 1.3306 2.2054 1.6341 1.7995 2.2232 2.2582 1.4675 1.4628 4.3180 1.0534 1.0712 1.1260 1.1575 2.0115 3.1361 1.1865 1.1959 2.7091 1.8391 1.5782 1.3421 1.4842 1.3904 1.4754 7.2418 9.0727 1.2695 1.2711 2.5336 2.2525 2.4069 1.0400 1.0398 1.0625 1.0625 2.2189 1.0682 1.0673 2.6766 8.1936 6.1249 6.7158 6.2525 11.2329 6.2917 11.7445 1.0357 1.0359 1.0581 1.0582 1.1065 1.1065 1.0870 1.0985 1.0986 1.1029 1.1029 1.0866 1.0848 1.0875 1.0852 1.0883 1.0923 1.0926 1.0966 1.0964 1.1016 1.1015 0.0009 0.0006 0.0007 0.0015 0.0042 0.0044 0.0064 0.0051 0.0081 0.0072 0.0254 0.0274 0.0310 0.0295 0.0538 0.0464 0.0724 0.1160 0.0854 0.1416 0.0716 0.0583 0.0800 0.1893 0.3069 0.3175 0.2896 0.4204 0.3610 0.2699 0.3696 0.7030 0.5053 0.6076 0.7448 0.6781 0.9702 1.4252 1.4314 1.5539 1.6956 1.4829 0.5555 0.5581 1.2068 0.7644 2.0839 0.8302 1.6389 0.4344 0.4266 1.2339 1.4902 1.5658 0.5444 0.5864 1.5140 2.4150 0.7668 0.7779 1.4521 2.7304 0.8290 3.4678 3.4114 0.8114 0.7864 0.8317 1.5272 1.5125 1.4115 1.3222 1.9501 0.8954 1.5068 1.1350 1.2679 1.6239 1.6507 1.1137 1.1119 3.3596 0.8535 0.8686 0.9370 0.9691 1.7197 2.7357 1.0928 1.1036 2.5130 1.7708 1.5988 1.3855 1.5519 1.5095 1.6115 8.1124 10.2991 1.4660 1.4720 3.0440 2.7387 2.9424 1.3113 1.3130 1.3572 1.3581 2.8729 1.3888 1.3890 3.5136 11.8043 9.1252 10.0651 9.5606 17.2561 9.6927 18.5425 5.4763 5.4824 5.6560 5.6622 6.1501 6.1587 6.0961 6.1893 6.1962 6.2757 6.2830 6.2042 6.2300 6.2674 6.2577 6.3138 6.3408 6.3783 6.4049 6.4397 6.4987 6.5146 0.7439 0.6346 0.3799 0.4783 0.5779 0.2006 1.5460 0.1359 0.6172 0.6022 1.1043 0.5301 1.8192 4.1153 0.1775 0.1490 1.2193 3.6075 5.5317 0.9386 1.3979 0.6242 6.6174 15.8026 2.8695 9.8180 5.0832 3.0491 0.2110 0.0435 1.8670 0.3521 3.9011 12.3256 29.8250 0.8976 13.3841 0.0726 0.2060 10.0876 6.2051 1.5249 47.1372 47.5233 19.1226 41.2781 1.1685 41.4376 1.3444 4.8106 3.8877 6.5038 32.1283 9.1601 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