Gaussian 09 GINC-KIMIK2076 CBGUSER 000235621 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12548.inp" -scrdir="/scratch/" chk=000235621.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235621 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 12 12 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 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 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 R52 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 12 9 13 14 15 6 10 20 7 11 21 16 22 17 23 10 18 11 19 28 29 14 30 31 15 32 33 34 35 36 37 18 38 19 39 40 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.3787 1.4583 1.3787 1.4583 1.4483 1.4483 1.4229 1.4217 1.4348 1.4229 1.4217 1.4348 1.4284 1.4317 1.4284 1.4317 1.3838 1.426 1.3838 1.426 1.0869 1.0869 1.5291 1.1074 1.1013 1.5291 1.1074 1.1013 1.1084 1.1022 1.1021 1.1085 1.374 1.091 1.374 1.091 1.085 1.085 1.3705 1.0886 1.3705 1.0886 1.3711 1.0892 1.3711 1.0892 1.4278 1.0895 1.4278 1.0895 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 8 9 14 6 6 10 7 7 11 4 4 16 5 5 17 1 1 10 2 2 11 4 4 8 5 5 9 1 1 1 14 14 30 2 2 2 15 15 32 3 3 3 12 12 34 3 3 3 13 13 36 6 6 18 7 7 19 8 8 16 9 9 17 4 4 24 5 5 25 6 6 26 7 7 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 15 10 20 20 11 21 21 16 22 22 17 23 23 10 18 18 11 19 19 8 28 28 9 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 118.421 118.4189 113.539 119.566 118.9757 121.4583 119.5659 118.9758 121.4583 119.2434 119.2045 121.5521 119.2434 119.2044 121.5522 113.517 124.268 122.2149 113.516 124.2688 122.215 119.1321 120.46 120.4077 119.1321 120.4604 120.4074 102.5525 109.7158 108.7683 111.074 113.3582 110.9957 102.554 109.7165 108.7692 111.0733 113.3578 110.994 103.1807 110.4374 108.8354 110.9389 113.1103 110.1203 103.1625 108.8852 110.3893 113.1088 110.9499 110.125 121.2168 118.5796 120.2035 121.2169 118.5797 120.2034 118.6267 120.6754 120.6974 118.6266 120.6757 120.6973 120.3937 118.4707 121.1356 120.3937 118.4706 121.1357 120.5603 118.575 120.8648 120.5602 118.5749 120.8648 120.6254 120.8507 118.5239 120.6254 120.8508 118.5239 120.2404 121.0657 118.6939 120.2405 121.0657 118.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 13 13 9 9 9 15 15 15 14 14 14 10 10 20 20 6 6 20 20 6 6 10 10 11 11 21 21 7 7 21 21 7 7 11 11 4 4 22 22 4 4 16 16 5 5 23 23 5 5 17 17 1 1 18 18 1 1 10 10 2 2 19 19 2 2 11 11 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 38 38 7 7 39 39 4 4 42 42 5 5 43 43 6 6 44 44 7 7 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 12 12 12 9 9 13 13 13 14 14 14 15 15 15 6 6 6 6 10 10 10 10 20 20 20 20 7 7 7 7 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 18 14 30 31 11 19 15 32 33 12 34 35 13 36 37 16 22 16 22 8 28 8 28 24 42 24 42 17 23 17 23 9 29 9 29 25 43 25 43 18 38 18 38 26 44 26 44 19 39 19 39 27 45 27 45 4 28 4 28 16 40 16 40 5 29 5 29 17 41 17 41 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 8 40 8 40 9 41 9 41 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 179.7221 -0.1314 176.434 58.3276 -63.2572 -179.7608 0.0873 -176.4135 -58.3068 63.277 170.3909 51.773 -69.2234 -171.0851 68.5171 -52.487 -0.0861 179.9651 179.9318 -0.017 0.0386 179.9053 -179.9798 -0.113 0.0138 -179.9455 -179.9679 0.0727 0.0856 -179.9653 -179.9316 0.0175 -0.0374 -179.9044 179.9803 0.1133 -0.014 179.9451 179.9684 -0.0724 0.0893 -179.8872 -179.9632 0.0604 0.0031 179.9831 -179.9445 0.0355 -0.0891 179.8879 179.963 -0.06 -0.0035 -179.9837 179.9445 -0.0357 -179.8482 0.285 0.0087 -179.8581 179.8342 -0.3899 -0.007 179.7689 179.8414 -0.2916 -0.0102 179.8568 -179.8271 0.394 0.0082 -179.7707 -136.0403 -17.772 106.543 -18.8989 99.3694 -136.3156 106.8814 -134.8503 -10.5353 136.0577 -106.478 17.8507 18.9149 136.3791 -99.2921 -106.8623 10.6019 134.9306 -0.0425 -179.8184 179.9335 0.1576 0.0421 179.8209 -179.9346 -0.1557 0.0034 -179.9776 179.9617 -0.0194 -0.0036 179.9777 -179.9616 0.0196 0.0143 179.987 -179.9653 0.0074 -0.0143 -179.9872 179.9655 -0.0075 -0.0178 -179.9911 179.9637 -0.0096 0.018 179.9916 -179.9636 0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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= 14161 LenP2D= 43353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.35D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00379 0.00518 0.00706 0.00924 0.01052 0.01420 0.01702 0.01707 0.01728 0.01736 0.01743 0.01746 0.01910 0.01917 0.01918 0.01930 0.01937 0.01958 0.01965 0.01977 0.02011 0.02043 0.02060 0.02065 0.02067 0.02070 0.02095 0.02095 0.02107 0.02113 0.02131 0.02172 0.02173 0.02209 0.02274 0.02280 0.02285 0.05534 0.05544 0.05553 0.05748 0.05869 0.05888 0.05921 0.06044 0.10707 0.10776 0.10829 0.12003 0.12871 0.13386 0.13400 0.13417 0.14539 0.15878 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16054 0.21950 0.21974 0.21999 0.22000 0.22213 0.22233 0.22289 0.22400 0.22691 0.22815 0.23519 0.23608 0.24281 0.24364 0.24706 0.24749 0.25000 0.25008 0.25229 0.29507 0.29856 0.32620 0.32756 0.32765 0.32870 0.32912 0.33447 0.33511 0.33540 0.33557 0.34049 0.34698 0.34716 0.34876 0.34878 0.34907 0.34908 0.34975 0.34981 0.35054 0.35064 0.35108 0.35169 0.35396 0.35607 0.36965 0.37150 0.37234 0.37845 0.38468 0.38504 0.38548 0.39192 0.39486 0.39497 0.39886 0.40837 0.41248 0.41604 0.41656 0.41779 0.42599 0.44820 0.47122 0.47367 0.48793 0.48804 0.49196 0.49272 0.49337 0.49810 0.50188 0.52974 RFO step: Lambda=-5.02978430D-08. 1 2 3 0.00189868 0.00000263 0.00000000 0.00000052 0.00000002 0.00000002 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 R52 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 A87 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 2.65885 2.77597 2.65891 2.77601 2.76941 2.76946 2.74310 2.69892 2.71564 2.74310 2.69897 2.71564 2.70484 2.71050 2.70482 2.71050 2.64485 2.71016 2.64486 2.71018 2.06932 2.06932 2.88698 2.09325 2.09331 2.88689 2.09326 2.09334 2.09805 2.09813 2.09812 2.09807 2.63901 2.07221 2.63899 2.07221 2.06698 2.06698 2.63786 2.07214 2.63788 2.07214 2.63849 2.07287 2.63848 2.07286 2.70862 2.07069 2.70862 2.07069 2.07007 2.07006 2.05948 2.05917 1.96317 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-0.00035 0.00006 0.00004 0.00036 0.00019 -0.00006 -0.00023 0.00045 0.00044 0.00050 0.00058 0.00057 0.00063 0.00057 0.00057 0.00063 -0.00003 -0.00012 -0.00007 -0.00016 -0.00025 -0.00020 -0.00017 -0.00026 -0.00021 -0.00007 -0.00026 0.00014 -0.00005 0.00007 0.00024 -0.00012 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00007 0.00001 -0.00005 0.00003 0.00007 -0.00001 0.00005 -0.00004 0.00003 -0.00005 0.00004 -0.00004 -0.00004 0.00005 -0.00005 0.00004 2.65887 2.77599 2.65892 2.77602 2.76948 2.76952 2.74310 2.69894 2.71564 2.74310 2.69899 2.71565 2.70485 2.71051 2.70483 2.71051 2.64487 2.71013 2.64488 2.71013 2.06929 2.06929 2.88699 2.09324 2.09331 2.88691 2.09325 2.09334 2.09802 2.09812 2.09811 2.09804 2.63903 2.07220 2.63901 2.07220 2.06696 2.06695 2.63787 2.07214 2.63789 2.07214 2.63850 2.07286 2.63849 2.07286 2.70859 2.07068 2.70859 2.07068 2.07006 2.07006 2.05956 2.05923 1.96328 2.08288 2.07106 2.12924 2.08288 2.07103 2.12927 2.06808 2.08087 2.13424 2.06808 2.08090 2.13420 2.02448 2.15422 2.10448 2.02463 2.15410 2.10446 2.10402 2.10217 2.07699 2.10401 2.10216 2.07702 1.84319 1.93465 1.93434 1.92298 1.92247 1.90573 1.84348 1.93466 1.93415 1.92284 1.92260 1.90564 1.84429 1.93583 1.93557 1.92676 1.92575 1.89571 1.84416 1.93543 1.93595 1.92601 1.92670 1.89567 2.12091 2.07552 2.08676 2.12089 2.07553 2.08676 2.08601 2.10782 2.08936 2.08605 2.10786 2.08928 2.10775 2.07524 2.10020 2.10775 2.07525 2.10019 2.10811 2.07485 2.10023 2.10811 2.07485 2.10022 2.10315 2.09503 2.08500 2.10317 2.09500 2.08501 2.09543 2.09989 2.08787 2.09541 2.09991 2.08787 3.13331 -0.00884 -3.13974 1.06099 -1.05807 -3.13441 0.00777 -3.14069 -1.05823 1.06059 -3.13304 1.06188 -1.04613 3.13767 1.05061 -1.05734 0.00019 3.14133 -3.14118 -0.00004 -0.00042 3.14114 3.14094 -0.00068 0.00018 -3.14128 -3.14119 0.00054 -0.00053 3.14154 3.14100 -0.00012 0.00039 -3.14095 -3.14113 0.00072 -0.00005 3.14135 3.14147 -0.00032 0.00013 3.14133 -3.14100 0.00021 -0.00005 -3.14124 3.14107 -0.00012 0.00013 -3.14103 3.14123 0.00007 0.00016 3.14135 -3.14094 0.00025 3.14139 -0.00018 0.00034 -3.14123 -3.14102 0.00032 -0.00001 3.14133 -3.14087 0.00047 0.00015 3.14149 3.14042 -0.00099 -0.00055 3.14122 3.13582 -1.05313 1.04245 -1.05720 1.03703 3.13261 1.04631 3.14054 -1.04707 -3.13435 -1.04109 1.05457 1.05857 -3.13135 -1.03569 -1.04483 1.04843 -3.13909 -0.00022 -3.14157 -3.14142 0.00041 0.00041 -3.14136 3.14157 -0.00021 -0.00021 3.14151 3.14124 -0.00022 0.00019 -3.14152 -3.14121 0.00027 0.00002 -3.14146 3.14120 -0.00028 -0.00003 3.14142 -3.14121 0.00024 0.00012 -3.14159 3.14157 -0.00013 -0.00015 3.14159 3.14156 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009689 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.851456e-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 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 12 9 13 14 15 6 10 20 7 11 21 16 22 17 23 10 18 11 19 28 29 14 30 31 15 32 33 34 35 36 37 18 38 19 39 40 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.407 1.469 1.407 1.469 1.4655 1.4655 1.4516 1.4282 1.4371 1.4516 1.4282 1.4371 1.4313 1.4343 1.4313 1.4343 1.3996 1.4342 1.3996 1.4342 1.095 1.095 1.5277 1.1077 1.1077 1.5277 1.1077 1.1077 1.1102 1.1103 1.1103 1.1102 1.3965 1.0966 1.3965 1.0966 1.0938 1.0938 1.3959 1.0965 1.3959 1.0965 1.3962 1.0969 1.3962 1.0969 1.4333 1.0958 1.4333 1.0958 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 8 9 14 6 6 10 7 7 11 4 4 16 5 5 17 1 1 10 2 2 11 4 4 8 5 5 9 1 1 1 14 14 30 2 2 2 15 15 32 3 3 3 12 12 34 3 3 3 13 13 36 6 6 18 7 7 19 8 8 16 9 9 17 4 4 24 5 5 25 6 6 26 7 7 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 15 10 20 20 11 21 21 16 22 22 17 23 23 10 18 18 11 19 19 8 28 28 9 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 117.9993 117.9816 112.4815 119.3419 118.6637 121.9944 119.3425 118.6618 121.9958 118.4904 119.2265 122.283 118.4908 119.2286 122.2806 115.9963 123.4296 120.574 116.0047 123.4232 120.5721 120.5529 120.4434 119.0038 120.5522 120.4425 119.0053 105.6062 110.8393 110.8358 110.1838 110.1504 109.1869 105.6228 110.8409 110.824 110.1728 110.1607 109.1819 105.6704 110.9134 110.902 110.3984 110.3387 108.6109 105.6621 110.8943 110.9192 110.3559 110.3937 108.6087 121.518 118.9215 119.5605 121.5169 118.9222 119.5609 119.5228 120.7695 119.7077 119.5255 120.7716 119.7029 120.7636 118.9025 120.334 120.7635 118.903 120.3335 120.7839 118.8793 120.3368 120.7839 118.8794 120.3368 120.5026 120.0372 119.4602 120.5039 120.0358 119.4603 120.0597 120.3165 119.6238 120.0584 120.3181 119.6235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 13 13 9 9 9 15 15 15 14 14 14 10 10 20 20 6 6 20 20 6 6 10 10 11 11 21 21 7 7 21 21 7 7 11 11 4 4 22 22 4 4 16 16 5 5 23 23 5 5 17 17 1 1 18 18 1 1 10 10 2 2 19 19 2 2 11 11 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 38 38 7 7 39 39 4 4 42 42 5 5 43 43 6 6 44 44 7 7 45 45 20 20 46 46 21 21 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 12 12 12 9 9 13 13 13 14 14 14 15 15 15 6 6 6 6 10 10 10 10 20 20 20 20 7 7 7 7 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 18 14 30 31 11 19 15 32 33 12 34 35 13 36 37 16 22 16 22 8 28 8 28 24 42 24 42 17 23 17 23 9 29 9 29 25 43 25 43 18 38 18 38 26 44 26 44 19 39 19 39 27 45 27 45 4 28 4 28 16 40 16 40 5 29 5 29 17 41 17 41 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 8 40 8 40 9 41 9 41 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 179.4093 -0.648 -179.8168 60.8663 -60.5417 -179.4833 0.5738 -180.0099 -60.6956 60.6992 -179.585 60.763 -60.0108 179.8187 60.233 -60.5368 0.0154 179.9912 -179.9779 -0.0021 -0.0288 179.9714 179.9644 -0.0355 0.0119 -179.9794 -179.9813 0.0275 -0.0351 179.9901 179.9676 -0.0072 0.0269 -179.9597 -179.9759 0.0375 -0.0046 179.9829 179.9981 -0.0144 0.0031 179.993 -179.9719 0.018 -0.0062 -179.9818 179.9687 -0.007 0.0122 -179.9741 179.9861 -0.0002 0.0124 179.9876 -179.9614 0.0139 179.9679 -0.0322 0.0235 -179.9766 -179.9448 0.0297 -0.0047 179.9699 -179.9397 0.0471 0.0049 179.9917 179.9121 -0.0675 -0.0283 179.9921 179.6439 -60.3654 59.699 -60.6064 59.3844 179.4488 59.9161 179.9068 -60.0288 -179.5834 -59.6434 60.4263 60.6611 -179.3988 -59.3291 -59.8546 60.0855 -179.8448 -0.0086 -179.9835 -179.9984 0.0267 0.0194 -180.0008 180.0056 -0.0146 -0.0134 179.9949 179.9778 -0.014 0.0115 -179.9956 -179.9758 0.0171 0.0049 -179.9931 179.9803 -0.0178 -0.0057 179.9906 -179.9806 0.0157 0.0049 -179.9971 179.9967 -0.0053 -0.0064 179.9973 180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.313462 0.000000 3.411830 3.411767 0.000000 3.630030 9.499535 6.924432 0.000000 9.502269 3.630021 6.924082 12.210431 0.000000 4.172839 9.948194 7.243657 1.422861 12.640017 0.000000 9.953766 4.172836 7.243253 12.647124 1.422862 12.926280 0.000000 1.378741 7.435912 4.582277 2.419083 10.446748 2.797652 10.826551 0.000000 7.438506 1.378743 4.582010 10.448303 2.419080 10.823545 2.797648 8.459886 0.000000 2.310528 8.249996 5.652770 1.421744 11.107794 2.458095 11.601097 1.383833 9.273958 0.000000 8.250940 2.310517 5.652491 11.104494 1.421741 11.591999 2.458093 9.270468 1.383832 9.936184 0.000000 1.458321 5.591526 2.333562 4.853865 8.939239 5.094151 9.252703 2.437530 6.707295 3.660668 7.697603 0.000000 5.592707 1.458304 2.333284 8.941171 4.853825 9.253756 5.094110 6.708394 2.437490 7.699682 3.660630 4.616348 0.000000 2.331095 4.555316 1.448287 5.959934 8.071921 6.425533 8.523510 3.646579 5.815665 4.617529 6.740752 1.529068 3.677773 0.000000 4.550944 2.331100 1.448317 8.065659 5.959908 8.518359 6.425501 5.811026 3.646560 6.734551 4.617509 3.676963 1.529059 2.422930 0.000000 3.699194 9.230617 6.387651 2.459810 12.014976 1.428413 12.187499 2.408047 10.082587 2.822212 10.976873 4.249806 8.390781 5.714860 7.752641 0.000000 9.237797 3.699199 6.387253 12.026768 2.459809 12.193489 1.428409 10.088986 2.408044 10.989316 2.822209 8.390663 4.249769 7.756325 5.714829 11.338751 0.000000 2.479612 7.988072 5.038187 2.836391 10.933932 2.441827 11.138234 1.426002 8.905842 2.460171 9.837425 2.877639 7.104734 4.356178 6.411172 1.373976 10.272654 0.000000 7.994172 2.479621 5.037844 10.943658 2.836390 11.143438 2.441826 8.911342 1.425999 9.847716 2.460170 7.104768 2.877601 6.414305 4.356150 10.273138 1.373977 9.140741 0.000000 4.801799 10.499497 8.113103 1.434789 13.067250 2.461935 13.592398 3.742657 11.441072 2.491813 11.976463 6.133568 10.069968 7.095279 9.150983 3.766451 13.076853 4.270803 12.026839 0.000000 10.500947 4.801787 8.112758 13.063289 1.434790 13.580407 2.461938 11.436859 3.742656 11.976938 2.491812 10.067382 6.133529 9.158188 7.095254 13.060406 3.766450 12.013569 4.270804 13.811362 0.000000 5.603441 11.287931 8.642790 2.462166 13.848541 1.431709 14.098802 4.229230 12.107836 3.761772 12.854576 6.503486 10.609811 7.854326 9.925449 2.496080 13.374901 3.753235 12.380421 2.816505 14.762283 0.000000 11.294452 5.603440 8.642356 13.857653 2.462168 14.099879 1.431711 12.111839 4.229229 12.865622 3.761771 10.608770 6.503448 9.930768 7.854295 13.369020 2.496080 12.375295 3.753236 14.777187 2.816507 15.220282 0.000000 6.031041 11.718700 9.323257 2.434463 14.186441 2.818162 14.657830 4.853501 12.605929 3.738106 13.147886 7.287811 11.268545 8.352035 10.413355 4.246429 14.128711 5.084401 13.123490 1.370496 14.924566 2.427041 15.797183 0.000000 11.721528 6.031030 9.322868 14.185382 2.434463 14.647853 2.818165 12.603400 4.853499 13.151079 3.738104 11.266139 7.287771 10.420474 8.352007 14.113243 4.246428 13.111033 5.084401 14.928382 1.370495 15.784339 2.427043 15.995626 0.000000 6.374813 12.087171 9.564319 2.823776 14.559736 2.434346 14.900813 5.055012 12.920375 4.245408 13.564198 7.451519 11.519664 8.692368 10.769692 3.744755 14.272013 4.876090 13.291760 2.431154 15.381400 1.371140 16.011431 1.427793 16.409165 0.000000 12.092362 6.374806 9.563890 14.564900 2.823776 14.897058 2.434347 12.921701 5.055009 13.572388 4.245405 11.517970 7.451478 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8.842390 16.152649 3.780712 14.853418 4.928540 18.454211 2.456466 18.635293 1.396221 19.662255 1.433339 19.751259 0.000000 2.565675 9.524679 6.139202 2.196301 13.231321 3.484412 13.628993 2.155039 10.852065 1.095038 11.868464 4.031246 8.476749 4.747032 7.142445 3.929049 12.702958 3.447129 11.316248 2.758163 14.338289 4.681332 15.042058 4.147250 15.645480 4.944204 15.978341 0.000000 9.525568 2.565897 6.139870 13.231910 2.196314 13.630094 3.484429 10.853019 2.155060 11.868948 1.095038 8.477703 4.031461 7.143586 4.747916 12.704489 3.929072 11.317752 3.447134 14.338477 2.758203 15.043213 4.681369 15.645802 4.147300 15.979110 4.944265 11.689102 0.000000 2.131347 6.183586 2.635986 5.141019 9.724939 5.190951 9.819177 2.780508 7.281239 4.086648 8.521507 1.107700 4.846598 2.174562 4.017165 4.190663 8.714690 2.856905 7.392527 6.476735 11.009134 6.547783 11.163992 7.567897 12.180377 7.601926 12.254401 4.524600 8.671311 0.000000 2.131328 6.167555 2.629668 5.133856 9.702881 5.187385 9.800453 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9.793710 8.211623 10.566075 8.588269 11.092022 9.004019 11.447051 4.697091 7.188445 2.517445 3.098650 4.262053 4.623961 0.000000 2.632464 5.007551 2.131070 6.205404 8.674614 6.779701 9.134634 3.973061 6.339851 4.836048 7.315836 2.178477 4.091660 1.110280 2.715081 6.146442 8.323633 4.801461 6.937549 7.266233 9.773689 8.203343 10.555299 8.572615 11.073083 8.992069 11.432328 4.678714 7.166934 3.098410 2.520242 4.625518 4.254327 1.803369 0.000000 5.008060 2.632543 2.130996 8.673326 6.207242 9.132678 6.781607 6.339185 3.974085 7.315246 4.837470 4.091309 2.178653 2.716709 1.110277 8.321563 6.148003 6.936025 4.802542 9.772459 7.268277 10.552938 8.205505 11.071368 8.574890 11.430084 8.994414 7.166991 4.679993 4.626219 4.251000 3.098427 2.520989 3.106348 2.521070 0.000000 5.017871 2.639714 2.131284 8.690784 6.218120 9.147402 6.786491 6.351357 3.980113 7.331841 4.850186 4.097773 2.179113 2.719457 1.110248 8.332200 6.147269 6.944713 4.800664 9.792762 7.282944 10.568577 8.210237 11.091935 8.587912 11.448532 9.003020 7.185505 4.698333 4.265671 4.623568 2.516814 3.098686 2.530919 3.100971 1.803350 0.000000 4.654555 10.630688 7.070614 3.470163 14.030238 2.183874 13.900620 3.440871 11.603826 3.930796 12.925297 4.937434 9.206009 6.462293 8.525530 1.096565 12.633984 2.159548 11.436164 4.664189 15.383807 2.739424 15.143532 4.920479 16.469577 4.129151 16.359941 5.025574 13.175102 4.709648 4.713742 9.032932 9.013566 6.900424 6.901266 8.921944 8.930424 0.000000 10.629058 4.654521 7.069239 14.029084 3.470158 13.899969 2.183869 11.602493 3.440895 12.923810 3.930818 9.204356 4.936836 8.524233 6.461692 12.633547 1.096564 11.435391 2.159543 15.382496 4.664161 15.143165 2.739374 16.468562 4.920421 16.359358 4.129099 13.173203 5.025597 9.027189 9.015790 4.706564 4.714945 8.925917 8.924400 6.902773 6.898441 12.687219 0.000000 2.778769 8.157843 4.593058 3.948885 11.602150 3.453819 11.545310 2.204140 9.162317 3.452649 10.467162 2.567907 6.743483 4.086843 6.051243 2.158842 10.328439 1.093799 9.078380 5.385545 12.938603 4.666499 12.830700 6.195376 14.052612 5.897158 14.005733 4.349080 10.697752 2.343020 2.356050 6.614638 6.600163 4.627530 4.633652 6.485500 6.489324 2.479549 10.478758 0.000000 8.156334 2.778705 4.591706 11.601206 3.948848 11.545014 3.453755 9.161229 2.204166 10.465821 3.452654 6.742039 2.567301 6.049913 4.086100 10.328481 2.158780 9.078062 1.093797 12.937427 5.385509 12.830703 4.666400 14.051774 6.195305 14.005430 5.897075 10.695879 4.349118 6.609986 6.601961 2.340727 2.356629 6.485419 6.487100 4.634245 4.625991 10.479353 2.479464 8.170637 0.000000 4.991020 12.054940 8.629385 2.188770 15.761724 3.475975 16.141311 4.128554 13.376859 2.735313 14.399806 6.413020 10.986590 7.264603 9.671290 4.662186 15.184974 4.931275 13.805201 1.096532 16.868111 3.937776 17.548789 2.167252 18.176729 3.453397 18.501932 2.531560 14.210822 6.776509 6.765412 11.143927 11.118575 7.198484 7.178883 9.680742 9.702511 5.619368 15.613760 6.010071 13.144669 0.000000 12.055895 4.991268 8.629948 15.762391 2.188778 16.142369 3.475960 13.377824 4.128610 14.400410 2.735369 10.987462 6.413152 9.672464 7.265481 15.186364 4.662181 13.806568 4.931271 16.868448 1.096532 17.549886 3.937776 18.177159 2.167257 18.502713 3.453413 14.211058 2.531623 11.145226 11.118565 6.775245 6.766329 9.704914 9.681499 7.180825 7.199226 15.615440 5.619358 13.146303 6.010078 16.728561 0.000000 6.321098 12.934493 9.304924 3.479230 16.424024 2.186384 16.356014 4.923121 13.980238 4.668235 15.269480 7.010924 11.546289 8.478070 10.723188 2.739980 15.111684 4.131428 13.888868 3.938155 17.751547 1.096913 17.619858 3.450157 18.876099 2.167897 18.816816 5.634060 15.444234 6.892902 6.891064 11.416084 11.392304 8.789915 8.784461 11.033973 11.047800 2.511406 15.189501 4.824596 12.953988 5.034687 17.924005 0.000000 12.933282 6.321111 9.303864 16.423096 3.479245 16.355481 2.186383 13.979208 4.923126 15.268307 4.668264 11.544996 7.010417 10.722352 8.477778 15.111323 2.739924 13.888258 4.131365 17.750473 3.938154 17.619544 1.096912 18.875254 3.450138 18.816320 2.167890 15.442725 5.634085 11.411067 11.394356 6.889653 6.892533 11.044140 11.036667 8.786592 8.788079 15.189478 2.511333 12.953512 4.824459 17.922622 5.034686 17.688165 0.000000 7.046155 14.237480 10.685991 3.456416 17.934247 3.943987 18.203630 5.896209 15.509762 4.666088 16.608113 8.347821 13.070627 9.416981 11.852872 5.374991 17.156917 6.200740 15.804882 2.163448 19.100180 3.437162 19.584467 1.095761 20.376140 2.190903 20.609744 4.854691 16.495899 8.564906 8.554587 13.147501 13.119816 9.428666 9.411128 11.923808 11.945918 5.998738 17.485216 7.274399 15.054350 2.498186 19.024836 4.347559 19.874241 0.000000 14.237939 7.046330 10.686109 17.934543 3.456417 18.204252 3.943949 15.510238 5.896231 16.608331 4.666124 13.070933 8.347741 11.853577 9.417569 17.157784 5.374941 15.805684 6.200689 19.100229 2.163442 19.585156 3.437143 20.376288 1.095760 20.610188 2.190902 16.495814 4.854728 13.146950 13.120449 8.562788 8.555820 11.946596 11.925432 9.413459 9.428520 17.486337 5.998679 15.055341 7.274329 19.024603 2.498165 19.875181 4.347547 21.262984 0.000000 7.565237 14.622860 10.970427 3.953815 18.233697 3.455876 18.304268 6.198073 15.778345 5.381865 16.996626 8.589498 13.314437 9.915374 12.301404 4.672650 17.129798 5.906774 15.846638 3.441538 19.500929 2.166451 19.621523 2.192414 20.696338 1.095434 20.756799 6.021972 17.045454 8.616185 8.609607 13.268695 13.241705 10.084609 10.072868 12.501844 12.520576 4.838918 17.302856 6.824511 14.976811 4.349411 19.565894 2.503208 19.774325 2.513732 21.653090 0.000000 14.622415 7.565357 10.969908 18.233321 3.953850 18.304222 3.455877 15.777986 6.198113 16.996094 5.381925 13.313855 8.589201 12.301295 9.915522 17.129931 4.672617 15.846616 5.906738 19.500380 3.441553 19.621618 2.166459 20.695948 2.192406 20.756706 1.095430 17.044627 6.022027 13.265484 13.243260 8.613308 8.611102 12.518712 12.504326 10.075321 10.083438 17.303262 4.838872 14.976925 6.824423 19.565071 4.349412 19.774684 2.503225 21.652595 2.513726 21.752679 0.000000 1.1881717 0.0330669 0.0321998 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= 274 274 274 274 274 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 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= 13292 LenP2D= 41405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.45D-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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1151.51505446692 -1151.63896272210 -0.123908255174 -1151.82193426962 -0.182971547527 -1151.52817660954 0.293757660084 -1151.84103080402 -0.312854194478 -1151.87185367332 -0.030822869305 -1151.87198448896 -0.000130815642 -1151.87199244880 -0.000007959834 -1151.87205139825 -0.000058949453 -1151.87205595061 -0.000004552356 -1151.87205349688 0.000002453728 -1151.87205890538 -0.000005408506 -1151.87205904794 -0.000000142560 -1151.87205905009 -0.000000002149 -1151.87205905010 -0.000000000011 -1151.87205905015 -0.000000000045 -1151.87205905 16 1.147294327353e+03 -6.761265090907e+03 2.423028897637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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. -4.80971448e-03 7.54175379e-01 4.50854219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005470556 0.003739530 -0.004876048 -0.005542085 0.003575522 -0.004879315 0.000084250 -0.003315861 0.006808674 0.003295688 -0.000713712 -0.016484113 -0.003388549 -0.000933178 -0.016461044 -0.004881576 -0.000621493 0.016308060 0.004995669 -0.000381657 0.016287671 0.000188388 0.001337702 -0.002631962 -0.000231073 0.001333705 -0.002650949 -0.012478143 -0.008984269 0.001829886 0.012621580 -0.008775842 0.001842881 -0.004467264 -0.001386349 -0.012598626 0.004403874 -0.001449207 -0.012621785 0.003666121 0.001790998 0.012410798 -0.003624696 0.001754529 0.012434675 -0.012988593 -0.008605653 0.005429344 0.013144186 -0.008345656 0.005437393 0.009806520 0.006103505 -0.004953639 -0.009923420 0.005907131 -0.004956938 0.012982468 0.008777598 -0.003799109 -0.013132318 0.008534560 -0.003809762 0.009184639 0.008661455 0.010635682 -0.009248596 0.008630632 0.010601719 -0.014163692 -0.009989756 0.001923103 0.014319640 -0.009758486 0.001938543 -0.010761079 -0.009457348 -0.008791855 0.010852416 -0.009386976 -0.008760108 0.002436888 0.001204872 -0.004015248 -0.002475289 0.001129308 -0.004008313 0.003654486 0.003845959 -0.000563846 0.000524744 0.003630233 0.004265829 -0.003726325 0.003769454 -0.000590270 -0.000579962 0.003673632 0.004234804 -0.003565376 -0.000438122 0.000525759 -0.004356882 0.004413435 -0.004166521 0.004236253 0.004478510 -0.004208274 0.003608448 -0.000331880 0.000485794 -0.000861182 0.000030739 0.003618597 0.000881857 0.000081015 0.003614865 0.002905495 0.003130717 0.003967392 -0.002930016 0.003128596 0.003950918 0.000928539 -0.000260085 -0.005239329 -0.000955250 -0.000328838 -0.005230578 -0.001441736 -0.000155211 0.004984381 0.001471032 -0.000084276 0.004977469 -0.001857278 -0.002018960 -0.003628248 0.001864617 -0.002029444 -0.003618509 -0.004035430 -0.002499843 0.002514357 0.004087455 -0.002411231 0.002515795 0.016484113 0.006519626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.89241737616 -1151.89244380478 -0.000026428618 -1151.89253353742 -0.000089732648 -1151.89253482259 -0.000001285169 -1151.89253527960 -0.000000457009 -1151.89253766715 -0.000002387549 -1151.89253773037 -0.000000063220 -1151.89253773128 -0.000000000910 -1151.89253773144 -0.000000000156 -1151.89253773147 -0.000000000037 -1151.89253773 10 1.146087213412e+03 -6.635226348053e+03 2.360532150400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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 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0.131063 0.132351 0.133931 0.135501 0.138793 0.139986 0.149388 0.150160 0.156893 0.159865 0.163889 0.171191 0.175862 0.187862 0.189679 0.194900 0.204032 0.210033 0.217762 0.218649 0.218915 0.223677 0.226190 0.240061 0.241109 0.241539 0.243062 0.251644 0.254681 0.256663 0.257722 0.259478 0.267122 0.277078 0.278491 0.283923 0.293694 0.299871 0.303920 0.305767 0.311387 0.312588 0.312717 0.317975 0.328459 0.339095 0.341594 0.342924 0.345837 0.351095 0.361116 0.361792 0.363905 0.364207 0.365423 0.370008 0.372109 0.373217 0.375835 0.377072 0.383381 0.384032 0.389434 0.396803 0.401438 0.404550 0.406625 0.407848 0.409846 0.413773 0.421099 0.421200 0.423168 0.423190 0.430851 0.440194 0.441069 0.445134 0.448529 0.456637 0.461365 0.470143 0.481661 0.486480 0.489989 0.495957 0.505158 0.516031 0.523058 0.545581 0.546638 0.549601 0.566543 0.566795 0.577579 0.583437 0.615904 0.618608 0.620859 0.626298 0.640733 0.642727 0.665409 0.666581 0.702937 0.705695 0.715268 0.742241 0.746611 0.758068 0.758385 0.773745 0.783131 0.812169 0.817867 0.824991 0.841859 0.845423 0.856192 0.867219 0.873094 0.890384 0.901997 0.903272 0.912620 0.930278 0.950509 0.959532 0.963956 0.966249 0.975285 0.975362 0.990257 0.997371 1.002826 1.013661 1.019384 1.037555 1.050376 1.064607 1.066797 1.067184 1.079487 1.091452 1.107167 1.126537 1.131538 1.139958 1.163107 1.166461 1.177013 1.181965 1.204626 1.219914 1.235698 1.258784 1.271279 1.271833 1.294662 1.296501 1.372697 1.374665 1.383163 1.434165 1.439697 1.470553 1.474502 1.755607 1.794485 1.800484 22.257464 22.257648 22.462188 22.462673 22.477906 22.511668 22.548265 22.549235 22.568281 22.568402 22.575405 22.581892 22.581920 22.623717 22.679202 22.679939 22.691638 22.691988 22.743470 22.744786 22.761960 22.762554 22.788006 22.788392 41.516249 41.559587 41.560339 29.116192 29.116195 29.118198 15.956784 15.956795 15.957723 15.958135 15.957630 15.958718 15.954110 15.954109 15.953699 15.953699 15.954367 15.954365 15.954306 15.954306 15.955931 15.955931 15.954494 15.954493 15.956040 15.956039 15.954714 15.954713 15.953091 15.953090 2.502534 2.524295 2.505772 1.501179 1.503278 1.551641 1.561631 1.593598 1.619897 1.610241 1.698915 1.694416 1.657331 1.695023 1.765853 1.686482 1.479497 1.590803 1.621907 1.556248 1.452721 1.329410 1.454109 1.505135 1.595952 1.201683 1.321191 1.011682 1.272409 1.308891 1.046143 1.622922 1.447831 1.506206 1.412873 1.287197 1.279435 1.298280 1.449111 1.405455 1.331501 1.334184 1.357633 1.400017 1.116555 0.968173 1.592386 1.409040 1.178003 1.404100 1.208780 1.167558 1.578096 1.561402 1.731576 1.622605 2.018899 1.882653 1.883793 1.270107 1.269451 1.267452 1.269391 2.067085 1.326268 1.394722 1.501568 1.523568 1.399603 1.399629 1.555889 1.557830 1.387570 1.387984 2.165016 1.714228 1.716589 2.167985 1.211614 1.460333 1.159765 1.447738 1.163485 1.211163 1.466438 1.177691 1.184618 1.518787 1.771782 1.687065 1.693277 1.172742 1.261041 1.130660 1.193756 1.191225 1.463877 1.939528 1.489410 1.367074 1.386578 1.347419 1.795671 1.389556 1.509370 1.816188 1.756406 1.570266 1.829940 1.069146 1.082330 1.252693 1.629671 1.449693 1.042999 1.043676 1.387608 0.983077 1.058189 1.153552 1.506861 1.408292 1.635343 1.205968 1.159974 1.396162 1.400864 1.903778 1.362943 1.447078 1.354542 1.682429 1.932568 1.316749 1.974068 1.864930 1.406606 1.878148 1.809986 1.801392 1.421205 1.680507 1.507179 1.747434 1.366249 1.825049 1.950859 1.439030 2.200135 2.198569 1.379879 1.651507 1.832959 1.421585 1.921061 1.915619 1.499062 1.481593 1.976283 2.292718 1.477742 1.478262 2.425795 2.480010 2.300791 2.223765 2.107051 1.995636 1.947526 1.523865 1.979065 2.288250 2.109188 1.517867 2.331290 2.149520 1.517720 2.238668 1.462909 1.504545 1.505734 2.327154 2.633476 2.649493 2.192604 2.021453 2.592955 2.407718 2.420560 2.579434 2.873164 2.912345 2.617113 2.702029 2.700531 2.813065 2.339653 2.108585 2.265567 2.358798 2.343213 1.825383 2.084210 2.818214 2.353087 2.403386 2.752511 2.886644 2.754502 2.858273 2.806759 2.833465 2.950361 2.923284 2.954887 3.018727 2.859758 2.909967 2.927891 2.932651 2.894251 2.878325 2.914348 2.946038 2.879950 2.455607 3.008146 3.015032 3.003065 2.912403 2.941486 2.859410 2.576288 2.708032 2.689487 2.851374 2.586215 2.673245 2.671570 2.772423 2.767526 2.834702 2.859012 2.718650 2.787272 2.900929 2.915913 3.058856 2.716555 2.730278 2.776037 2.845246 3.079279 2.918423 2.924596 2.910336 2.933370 5.124563 5.298257 5.365248 57.411121 57.411162 57.406895 57.406541 57.403569 57.410662 57.405223 57.406496 57.402120 57.402730 57.381567 57.401490 57.401738 57.382855 57.402567 57.402264 57.405534 57.405525 57.399465 57.399481 57.389723 57.389685 57.376872 57.377031 105.846909 105.841854 105.841923 1.146087213412D+03 PT7697.600S 2017-12-17T06:07:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 C C H H H H H H H H H H H H H H H H H H H H 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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 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 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 1.13231 0.85938 0.94225 0.90871 0.95445 1.31369 1.16521 0.16082 0.46625 0.37499 1.13231 0.85938 0.94226 0.90873 0.95462 1.31327 1.16541 0.16115 0.46586 0.37504 1.13237 0.85942 0.94134 0.91743 0.93395 1.36089 1.12010 0.16451 0.47580 0.38160 1.17437 0.81385 0.75645 0.43900 0.92349 0.76895 0.90953 -0.07828 0.19987 -0.30019 1.17437 0.81385 0.75645 0.43901 0.92340 0.76927 0.90929 -0.07839 0.19904 -0.29923 1.17434 0.81387 0.75452 0.44131 0.92254 0.78427 0.90554 -0.06909 0.19888 -0.31358 1.17434 0.81387 0.75452 0.44130 0.92250 0.78452 0.90534 -0.06911 0.19798 -0.31267 1.17446 0.81401 0.77529 0.30601 0.80269 0.81349 0.91459 -0.08318 0.19600 -0.07540 1.17446 0.81401 0.77528 0.30604 0.80215 0.81404 0.91458 -0.08277 0.19518 -0.07506 1.17429 0.81400 0.74341 0.58560 0.90603 0.80070 0.93491 0.14795 0.25488 0.22353 1.17429 0.81400 0.74341 0.58562 0.90603 0.80093 0.93467 0.14781 0.25489 0.22363 1.17439 0.81412 0.74676 0.62433 0.74104 0.97518 0.87566 0.03448 0.19841 0.11494 1.17439 0.81412 0.74676 0.62434 0.74181 0.97454 0.87555 0.03465 0.19813 0.11506 1.17440 0.81412 0.74563 0.61800 0.74930 0.96982 0.86904 0.01983 0.20444 0.11018 1.17440 0.81412 0.74562 0.61804 0.74997 0.96933 0.86886 0.01998 0.20434 0.11014 1.17438 0.81397 0.75029 0.57229 0.91722 0.75841 0.93513 0.08863 0.24579 0.16648 1.17438 0.81397 0.75028 0.57231 0.91721 0.75874 0.93482 0.08908 0.24536 0.16651 1.17432 0.81411 0.74632 0.54440 0.94407 0.79577 0.89657 0.09064 0.27618 0.07605 1.17432 0.81411 0.74632 0.54442 0.94396 0.79603 0.89643 0.09016 0.27617 0.07653 1.17438 0.81403 0.75248 0.54732 0.91565 0.76658 0.93126 0.06998 0.25291 0.18671 1.17438 0.81403 0.75248 0.54733 0.91567 0.76687 0.93095 0.07022 0.25261 0.18678 1.17439 0.81403 0.75334 0.54540 0.91576 0.76026 0.93483 0.06459 0.25173 0.19460 1.17439 0.81403 0.75334 0.54539 0.91566 0.76066 0.93454 0.06459 0.25159 0.19472 1.17442 0.81415 0.75470 0.53129 0.93602 0.75446 0.91200 0.09699 0.24384 0.02368 1.17442 0.81415 0.75470 0.53129 0.93589 0.75485 0.91174 0.09652 0.24376 0.02422 1.17440 0.81416 0.75306 0.53158 0.93760 0.76339 0.90633 0.12361 0.24674 -0.00168 1.17440 0.81416 0.75306 0.53158 0.93759 0.76368 0.90607 0.12407 0.24597 -0.00136 0.51150 0.23097 0.51150 0.23097 0.51301 0.26655 0.51285 0.26615 0.51301 0.26660 0.51285 0.26609 0.51299 0.27832 0.51292 0.27861 0.51292 0.27845 0.51299 0.27849 0.51558 0.24982 0.51558 0.24982 0.51656 0.23208 0.51657 0.23204 0.51593 0.24638 0.51593 0.24638 0.51617 0.24645 0.51617 0.24645 0.51623 0.25717 0.51623 0.25718 0.51614 0.25687 0.51614 0.25686 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 C C 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 -0.278054 -0.278029 -0.287414 0.392970 0.392953 0.387390 0.387407 0.362040 0.362085 -0.585294 -0.585281 -0.299309 -0.299326 -0.274761 -0.274804 -0.422592 -0.422661 -0.358428 -0.358428 -0.411315 -0.411320 -0.408916 -0.408908 -0.241554 -0.241543 -0.249206 -0.249222 0.257531 0.257527 0.220437 0.221003 0.220394 0.221059 0.208686 0.208466 0.208627 0.208524 0.234601 0.234602 0.251360 0.251392 0.237693 0.237692 0.237380 0.237378 0.226594 0.226591 0.226987 0.226993 0.00000 5.06685326e-04 -6.07410907e-02 4.05704395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 -0.1544 1.0312 1.0427 -150.7632 -166.9109 -141.7156 0.0791 0.0313 -3.5018 2.3667 -13.7810 11.4143 0.0791 0.0313 -3.5018 -0.2773 -108.2356 -21.3115 0.0873 -31.5187 17.2696 -0.2792 -34.0749 -18.1891 -0.2843 -36622.3970 -281.6373 -1187.7173 -106.4048 15.5382 -172.5072 73.7028 10.1707 42.9366 -7663.1622 -6256.9338 -283.8850 -204.3480 0.6298 -45.6361 0 -1151.8925377 7.425E-9 1.522E-5 1.7595854,-10.2458263,8.4862409,0.0588107,0.0232567,-2.6034715 C01 [X(C24H22O3)] 0.0005067 -0.0607411 0.4057044 @ -0.000010489 0.000060090 0.000008783 0.000011381 0.000050417 0.000009305 0.000003282 -0.000039040 0.000013695 0.000000961 -0.000010028 0.000036837 -0.000000912 -0.000011047 0.000036170 0.000019767 0.000010411 -0.000043533 -0.000019891 0.000009749 -0.000042733 0.000014639 -0.000042854 -0.000021480 -0.000016886 -0.000036413 -0.000020883 -0.000001871 0.000008739 -0.000015687 0.000002842 0.000007826 -0.000015004 0.000001056 -0.000028004 0.000007957 0.000002688 -0.000027680 0.000009734 0.000019476 0.000009697 -0.000009036 -0.000025000 0.000011831 -0.000008156 0.000018033 -0.000017611 0.000017803 -0.000018344 -0.000017688 0.000017386 -0.000014125 0.000003000 0.000024840 0.000013204 0.000003185 0.000023262 -0.000025689 0.000003689 0.000000887 0.000025938 0.000003643 0.000001901 -0.000024499 0.000000326 -0.000000534 0.000024045 0.000001178 -0.000001087 0.000013570 0.000005671 -0.000016754 -0.000013462 0.000005757 -0.000016977 0.000006188 -0.000009270 0.000016242 -0.000005616 -0.000010324 0.000016927 0.000001424 0.000004133 0.000004211 -0.000001758 0.000004391 0.000004236 0.000016846 0.000000946 -0.000001744 -0.000004442 0.000004007 -0.000008834 -0.000010247 -0.000000005 -0.000002189 -0.000000373 0.000005062 -0.000008146 -0.000012027 -0.000001360 0.000006140 -0.000002242 0.000008650 -0.000000214 0.000005708 0.000009359 0.000003340 0.000009011 -0.000000121 0.000002918 -0.000009002 0.000000836 -0.000005618 0.000008752 0.000000246 -0.000005404 -0.000000338 0.000007810 -0.000010982 -0.000001158 0.000006364 -0.000010479 0.000005276 0.000005936 0.000001113 -0.000005264 0.000005652 0.000001206 0.000004237 -0.000004761 -0.000000399 -0.000004050 -0.000005266 0.000000000 -0.000004030 0.000001230 0.000005127 0.000003603 0.000000849 0.000005642 -0.000003362 0.000000532 -0.000005034 0.000003151 0.000000261 -0.000004755 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000235621 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13446.inp" -scrdir="/scratch/" chk=000235621-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235621 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 12 12 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 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 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| 0.000157 0.000040 0.079371 0.024813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.175970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.7144462451 314 736 314 95 95 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 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.198562 0.000000 3.655414 3.655509 0.000000 3.707164 10.889919 7.286106 0.000000 10.889950 3.707292 7.286002 14.565017 0.000000 4.256999 11.182699 7.527568 1.451588 14.780212 0.000000 11.182064 4.257061 7.526938 14.779746 1.451584 14.853448 0.000000 1.407001 8.464831 4.839543 2.455780 12.124395 2.851607 12.324200 0.000000 8.464583 1.407033 4.839305 12.124235 2.455798 12.324646 2.851630 9.678542 0.000000 2.380083 9.574678 6.026641 1.428206 13.269043 2.485693 13.551586 1.399593 10.844278 0.000000 9.574948 2.380222 6.026792 13.269210 1.428232 13.552280 2.485719 10.844688 1.399598 11.948488 0.000000 1.468980 6.033820 2.385609 4.920245 9.669649 5.155493 9.860873 2.465395 7.219629 3.724591 8.409571 0.000000 6.033573 1.469000 2.385461 9.669636 4.920100 9.861540 5.155142 7.219752 2.465211 8.409240 3.724569 4.757557 0.000000 2.387328 4.821054 1.465510 6.093360 8.522083 6.534942 8.882414 3.717316 6.115834 4.755898 7.193113 1.527726 3.731842 0.000000 4.820825 2.387569 1.465537 8.521784 6.093711 8.882752 6.534913 6.115857 3.717412 7.192587 4.756384 3.731975 1.527679 2.436813 0.000000 3.755595 10.197819 6.564999 2.477507 13.711459 1.431342 13.693394 2.445584 11.262087 2.834235 12.539237 4.284462 8.818518 5.773653 7.985310 0.000000 10.196679 3.755599 6.563983 13.710668 2.477498 13.693123 1.431329 11.261221 2.445615 12.538147 2.834258 8.817376 4.283972 7.984458 5.773294 12.485762 0.000000 2.501957 8.821778 5.179130 2.855086 12.366838 2.467560 12.399021 1.434157 9.913137 2.461226 11.173132 2.888495 7.459236 4.384796 6.591839 1.396505 11.227553 0.000000 8.820749 2.501915 5.178192 12.366173 2.855053 12.398956 2.467528 9.912438 1.434164 11.172140 2.461213 7.458270 2.888004 6.591028 4.384391 11.227832 1.396495 9.940193 0.000000 4.885462 12.074243 8.531387 1.437053 15.771887 2.484636 16.054260 3.780498 13.349675 2.505948 14.444799 6.209274 10.914711 7.253618 9.689453 3.783934 15.025905 4.291795 13.666256 0.000000 12.074689 4.885646 8.531562 15.772179 1.437056 16.054956 2.484610 13.350179 3.780530 14.444983 2.505990 10.915083 6.209239 9.690152 7.254214 15.026907 3.783909 13.667183 4.291763 16.937290 0.000000 5.690368 12.579588 8.925254 2.489500 16.150983 1.434333 16.178696 4.285686 13.696351 3.790278 14.942534 6.565984 11.238225 7.964174 10.297373 2.509800 14.986430 3.787474 13.716280 2.841244 17.441582 0.000000 12.578821 5.690434 8.924515 16.150394 2.489523 16.178513 1.434333 13.695743 4.285710 14.941733 3.790322 11.237380 6.565597 10.296941 7.964114 14.986460 2.509760 13.716104 3.787428 17.440806 2.841245 17.483478 0.000000 6.139189 13.335795 9.745514 2.462874 17.018931 2.848297 17.242402 4.918601 14.581827 3.777133 15.713158 7.383029 12.129981 8.524939 10.959830 4.279236 16.167776 5.129499 14.826906 1.395896 18.213159 2.451285 18.611840 0.000000 13.336007 6.139352 9.745478 17.019049 2.462885 17.242880 2.848260 14.582094 4.918630 15.713165 3.777181 12.130076 7.382901 10.960313 8.525409 16.168508 4.279187 14.827544 5.129450 18.213032 1.395907 18.612411 2.451262 19.469957 0.000000 6.482698 13.572447 9.925021 2.858475 17.200386 2.461034 17.304036 5.126688 14.746187 4.286461 15.949254 7.540349 12.281210 8.842198 11.239058 3.780749 16.152361 4.928578 14.853282 2.456442 18.454696 1.396228 18.635078 1.433341 19.662577 0.000000 13.572108 6.482825 9.924587 17.200100 2.858514 17.304112 2.461029 14.745947 5.126730 15.948809 4.286526 12.280758 7.540083 11.239038 8.842391 16.152649 3.780712 14.853418 4.928540 18.454212 2.456467 18.635293 1.396222 19.662255 1.433339 19.751259 0.000000 2.565675 9.524679 6.139202 2.196300 13.231321 3.484413 13.628992 2.155038 10.852064 1.095037 11.868463 4.031246 8.476749 4.747031 7.142444 3.929048 12.702958 3.447128 11.316247 2.758163 14.338288 4.681332 15.042057 4.147250 15.645479 4.944205 15.978341 0.000000 9.525568 2.565897 6.139870 13.231911 2.196315 13.630095 3.484428 10.853019 2.155060 11.868949 1.095038 8.477704 4.031462 7.143586 4.747917 12.704489 3.929073 11.317752 3.447134 14.338477 2.758203 15.043213 4.681369 15.645802 4.147299 15.979110 4.944266 11.689102 0.000000 2.131347 6.183587 2.635986 5.141019 9.724939 5.190952 9.819176 2.780508 7.281238 4.086649 8.521506 1.107700 4.846597 2.174561 4.017165 4.190663 8.714689 2.856905 7.392526 6.476735 11.009134 6.547783 11.163991 7.567897 12.180376 7.601926 12.254401 4.524600 8.671311 0.000000 2.131328 6.167555 2.629668 5.133856 9.702881 5.187386 9.800453 2.778183 7.263781 4.079374 8.499856 1.107732 4.834221 2.174159 4.007913 4.191994 8.700282 2.860942 7.379317 6.467174 10.984215 6.543807 11.144848 7.558774 12.155529 7.595233 12.232201 4.515223 8.647594 1.805713 0.000000 6.182777 2.131388 2.636102 9.725893 5.139044 9.822182 5.188277 7.282072 2.779076 8.521262 4.085371 4.847156 1.107705 4.015896 2.174384 8.718911 4.187802 7.395937 2.854450 11.009255 6.474934 11.167711 6.544832 12.181469 7.565659 12.257131 7.599202 8.669296 4.524070 4.679969 5.005462 0.000000 6.167835 2.131208 2.629125 9.702226 5.134909 9.799085 5.188664 7.263275 2.778861 8.499677 4.080108 4.833490 1.107745 4.008762 2.174260 8.698547 4.193204 7.377905 2.861876 10.983779 6.468245 11.143202 6.545229 12.154728 7.560031 12.230833 7.596658 8.647984 4.515742 5.002240 4.653457 1.805672 0.000000 2.638975 5.019078 2.131180 6.218408 8.690765 6.787623 9.145418 3.980361 6.351055 4.849893 7.332872 2.179206 4.097272 1.110237 2.721134 6.148813 8.328972 4.801935 6.941995 7.282867 9.793711 8.211622 10.566075 8.588268 11.092021 9.004019 11.447052 4.697090 7.188446 2.517445 3.098649 4.262054 4.623961 0.000000 2.632464 5.007552 2.131071 6.205404 8.674614 6.779702 9.134634 3.973061 6.339851 4.836048 7.315836 2.178478 4.091660 1.110281 2.715081 6.146442 8.323633 4.801461 6.937549 7.266233 9.773688 8.203343 10.555299 8.572615 11.073083 8.992070 11.432328 4.678714 7.166934 3.098410 2.520242 4.625519 4.254327 1.803369 0.000000 5.008060 2.632544 2.130996 8.673326 6.207242 9.132679 6.781607 6.339185 3.974085 7.315246 4.837470 4.091310 2.178653 2.716710 1.110277 8.321563 6.148003 6.936024 4.802542 9.772459 7.268276 10.552938 8.205505 11.071368 8.574889 11.430085 8.994414 7.166991 4.679994 4.626219 4.250999 3.098428 2.520989 3.106348 2.521070 0.000000 5.017870 2.639715 2.131284 8.690784 6.218120 9.147402 6.786491 6.351356 3.980113 7.331841 4.850186 4.097774 2.179113 2.719457 1.110248 8.332200 6.147269 6.944713 4.800664 9.792762 7.282944 10.568576 8.210237 11.091935 8.587912 11.448532 9.003020 7.185504 4.698333 4.265670 4.623568 2.516814 3.098686 2.530919 3.100971 1.803350 0.000000 4.654555 10.630689 7.070614 3.470164 14.030238 2.183874 13.900620 3.440872 11.603826 3.930797 12.925297 4.937434 9.206009 6.462293 8.525530 1.096565 12.633984 2.159548 11.436164 4.664189 15.383807 2.739424 15.143532 4.920480 16.469577 4.129151 16.359941 5.025574 13.175102 4.709649 4.713742 9.032932 9.013566 6.900423 6.901267 8.921944 8.930424 0.000000 10.629058 4.654520 7.069239 14.029084 3.470158 13.899969 2.183870 11.602493 3.440896 12.923810 3.930818 9.204356 4.936836 8.524233 6.461693 12.633547 1.096564 11.435391 2.159543 15.382497 4.664161 15.143164 2.739374 16.468562 4.920421 16.359358 4.129099 13.173203 5.025597 9.027189 9.015790 4.706564 4.714946 8.925918 8.924400 6.902773 6.898441 12.687220 0.000000 2.778768 8.157844 4.593058 3.948885 11.602150 3.453819 11.545310 2.204140 9.162316 3.452649 10.467162 2.567906 6.743483 4.086843 6.051243 2.158842 10.328439 1.093799 9.078380 5.385544 12.938603 4.666499 12.830700 6.195375 14.052611 5.897158 14.005733 4.349079 10.697753 2.343020 2.356050 6.614638 6.600163 4.627529 4.633652 6.485500 6.489324 2.479549 10.478758 0.000000 8.156334 2.778705 4.591705 11.601206 3.948848 11.545014 3.453755 9.161229 2.204166 10.465821 3.452654 6.742039 2.567300 6.049913 4.086100 10.328481 2.158780 9.078062 1.093797 12.937426 5.385509 12.830702 4.666399 14.051773 6.195305 14.005430 5.897075 10.695879 4.349118 6.609986 6.601961 2.340727 2.356629 6.485419 6.487100 4.634245 4.625990 10.479353 2.479465 8.170637 0.000000 4.991020 12.054940 8.629385 2.188769 15.761725 3.475975 16.141311 4.128554 13.376858 2.735313 14.399805 6.413020 10.986590 7.264603 9.671289 4.662186 15.184974 4.931274 13.805201 1.096532 16.868111 3.937776 17.548789 2.167251 18.176729 3.453397 18.501932 2.531560 14.210822 6.776509 6.765413 11.143927 11.118575 7.198483 7.178882 9.680742 9.702511 5.619369 15.613760 6.010070 13.144669 0.000000 12.055895 4.991268 8.629948 15.762391 2.188778 16.142369 3.475960 13.377824 4.128610 14.400410 2.735369 10.987463 6.413152 9.672464 7.265481 15.186364 4.662182 13.806568 4.931272 16.868448 1.096532 17.549886 3.937777 18.177159 2.167257 18.502714 3.453413 14.211057 2.531623 11.145226 11.118565 6.775246 6.766329 9.704915 9.681499 7.180825 7.199226 15.615441 5.619359 13.146303 6.010079 16.728561 0.000000 6.321098 12.934493 9.304924 3.479230 16.424024 2.186383 16.356013 4.923121 13.980237 4.668235 15.269479 7.010923 11.546289 8.478070 10.723187 2.739979 15.111684 4.131428 13.888868 3.938155 17.751547 1.096914 17.619857 3.450158 18.876098 2.167897 18.816816 5.634060 15.444234 6.892902 6.891064 11.416083 11.392303 8.789914 8.784461 11.033973 11.047800 2.511405 15.189501 4.824595 12.953987 5.034687 17.924005 0.000000 12.933281 6.321111 9.303863 16.423096 3.479245 16.355481 2.186383 13.979207 4.923126 15.268308 4.668264 11.544996 7.010417 10.722352 8.477778 15.111323 2.739924 13.888257 4.131365 17.750473 3.938154 17.619543 1.096912 18.875253 3.450138 18.816319 2.167891 15.442725 5.634085 11.411066 11.394356 6.889653 6.892533 11.044140 11.036667 8.786592 8.788079 15.189478 2.511333 12.953512 4.824459 17.922621 5.034687 17.688164 0.000000 7.046155 14.237481 10.685991 3.456416 17.934247 3.943987 18.203630 5.896208 15.509762 4.666087 16.608113 8.347821 13.070627 9.416981 11.852871 5.374991 17.156917 6.200740 15.804882 2.163448 19.100180 3.437162 19.584466 1.095761 20.376139 2.190903 20.609744 4.854691 16.495899 8.564907 8.554587 13.147501 13.119815 9.428666 9.411128 11.923808 11.945917 5.998738 17.485216 7.274399 15.054350 2.498186 19.024836 4.347559 19.874240 0.000000 14.237938 7.046329 10.686108 17.934543 3.456416 18.204252 3.943949 15.510237 5.896232 16.608331 4.666124 13.070934 8.347741 11.853578 9.417570 17.157784 5.374941 15.805684 6.200689 19.100229 2.163442 19.585155 3.437143 20.376288 1.095760 20.610188 2.190901 16.495814 4.854728 13.146949 13.120449 8.562788 8.555820 11.946596 11.925432 9.413459 9.428520 17.486337 5.998679 15.055341 7.274329 19.024603 2.498166 19.875180 4.347547 21.262984 0.000000 7.565237 14.622861 10.970427 3.953815 18.233697 3.455876 18.304268 6.198074 15.778345 5.381865 16.996626 8.589497 13.314437 9.915374 12.301403 4.672650 17.129798 5.906774 15.846638 3.441538 19.500929 2.166452 19.621522 2.192415 20.696338 1.095434 20.756799 6.021972 17.045454 8.616185 8.609607 13.268695 13.241705 10.084609 10.072868 12.501844 12.520576 4.838918 17.302856 6.824511 14.976811 4.349411 19.565894 2.503208 19.774325 2.513733 21.653090 0.000000 14.622415 7.565357 10.969908 18.233321 3.953850 18.304222 3.455878 15.777986 6.198114 16.996095 5.381925 13.313856 8.589201 12.301296 9.915523 17.129932 4.672618 15.846616 5.906739 19.500380 3.441553 19.621618 2.166460 20.695948 2.192407 20.756706 1.095429 17.044627 6.022027 13.265484 13.243260 8.613309 8.611103 12.518713 12.504326 10.075321 10.083438 17.303262 4.838872 14.976925 6.824424 19.565071 4.349412 19.774684 2.503226 21.652595 2.513725 21.752680 0.000000 C24H22O3 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 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,14,15,12,13,10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49OOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s2;s4s8;s5s9;s1;s2;s3s12;s3s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1881717 0.0330669 0.0321998 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= 13292 LenP2D= 41405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.45D-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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1151.56285986669 -1151.67419138735 -0.111331520660 -1151.83599026962 -0.161798882271 -1151.47807688861 0.357913381009 -1151.85342074027 -0.375343851660 -1151.89210473314 -0.038683992871 -1151.89225585147 -0.000151118333 -1151.89226456419 -0.000008712721 -1151.89247718462 -0.000212620432 -1151.89247955936 -0.000002374738 -1151.89247896650 0.000000592857 -1151.89248094518 -0.000001978672 -1151.89248102956 -0.000000084386 -1151.89248103180 -0.000000002236 -1151.89248103190 -0.000000000097 -1151.89248103187 0.000000000022 -1151.89248103 16 1.146087601191e+03 -6.635226927069e+03 2.360532398601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 402652376 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= 510000000 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. 148 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 1.15D+03 1.57D+01. AX will form 148 AO Fock derivatives at one time. 148 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.12D+02 3.17D+00. 148 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.09D+00 9.39D-02. 147 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.91D-04 1.96D-03. 100 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 9.73D-08 1.93D-05. 16 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.07D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.67D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 709 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.541 0.029 257.667 0.076 0.888 119.563 863.505 0.067 575.848 0.200 2.689 184.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6389.700S 2017-12-17T06:34:56.000+01:00 -18.79574 -18.79574 -18.77842 -9.96768 -9.96768 -9.96062 -9.96061 -9.95594 -9.95593 -9.91837 -9.91837 -9.91444 -9.91444 -9.91275 -9.91275 -9.91221 -9.91221 -9.90603 -9.90603 -9.90572 -9.90572 -9.90423 -9.90423 -9.90390 -9.90389 -9.90158 -9.90158 -0.97314 -0.97207 -0.94739 -0.79416 -0.79393 -0.74889 -0.74627 -0.72218 -0.70574 -0.69956 -0.68522 -0.66828 -0.66480 -0.65096 -0.63743 -0.58532 -0.57340 -0.56855 -0.55891 -0.54402 -0.54106 -0.53861 -0.53646 -0.49260 -0.48044 -0.46363 -0.46247 -0.45864 -0.45471 -0.45271 -0.43947 -0.42988 -0.41775 -0.41027 -0.40591 -0.40070 -0.39998 -0.38560 -0.38462 -0.37898 -0.37446 -0.37046 -0.36689 -0.36608 -0.36137 -0.34886 -0.34772 -0.34367 -0.33839 -0.33816 -0.30997 -0.30655 -0.30609 -0.30494 -0.30007 -0.29825 -0.28704 -0.28224 -0.28214 -0.26802 -0.26792 -0.24804 -0.24797 -0.22098 -0.21210 -0.21145 -0.18328 -0.18291 -0.06989 -0.06989 -0.03575 -0.03567 -0.00973 -0.00972 0.00680 0.05318 0.05328 0.05640 0.07024 0.08718 0.08826 0.09773 0.10756 0.10810 0.11101 0.11861 0.11964 0.12710 0.12719 0.13089 0.13105 0.13235 0.13393 0.13550 0.13879 0.13999 0.14939 0.15017 0.15690 0.15986 0.16389 0.17119 0.17586 0.18786 0.18968 0.19490 0.20402 0.21002 0.21776 0.21865 0.21892 0.22367 0.22620 0.24004 0.24109 0.24153 0.24306 0.25163 0.25472 0.25670 0.25772 0.25947 0.26713 0.27713 0.27852 0.28390 0.29367 0.29988 0.30392 0.30572 0.31137 0.31259 0.31271 0.31802 0.32847 0.33909 0.34158 0.34291 0.34584 0.35107 0.36111 0.36188 0.36398 0.36425 0.36539 0.37006 0.37211 0.37322 0.37581 0.37707 0.38347 0.38414 0.38942 0.39684 0.40154 0.40466 0.40663 0.40785 0.40989 0.41379 0.42112 0.42122 0.42319 0.42321 0.43086 0.44021 0.44107 0.44513 0.44854 0.45662 0.46138 0.47015 0.48165 0.48645 0.49000 0.49596 0.50512 0.51602 0.52305 0.54554 0.54660 0.54959 0.56658 0.56683 0.57762 0.58349 0.61588 0.61860 0.62086 0.62629 0.64074 0.64273 0.66541 0.66658 0.70295 0.70568 0.71525 0.74221 0.74660 0.75813 0.75844 0.77380 0.78315 0.81216 0.81780 0.82494 0.84185 0.84543 0.85618 0.86722 0.87310 0.89039 0.90199 0.90325 0.91262 0.93026 0.95052 0.95957 0.96397 0.96627 0.97528 0.97536 0.99030 0.99737 1.00282 1.01365 1.01939 1.03758 1.05039 1.06459 1.06680 1.06719 1.07948 1.09149 1.10716 1.12654 1.13153 1.13994 1.16310 1.16642 1.17693 1.18191 1.20461 1.21990 1.23569 1.25878 1.27128 1.27184 1.29465 1.29648 1.37267 1.37462 1.38314 1.43418 1.43971 1.47052 1.47447 1.75560 1.79448 1.80047 22.25747 22.25765 22.46219 22.46268 22.47790 22.51166 22.54827 22.54924 22.56828 22.56840 22.57540 22.58190 22.58193 22.62371 22.67921 22.67994 22.69164 22.69199 22.74347 22.74479 22.76196 22.76256 22.78801 22.78840 41.51623 41.55958 41.56033 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 C C 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 -0.278054 -0.278024 -0.287431 0.392884 0.392874 0.387312 0.387329 0.362123 0.362143 -0.585252 -0.585251 -0.299315 -0.299323 -0.274714 -0.274765 -0.422554 -0.422623 -0.358512 -0.358490 -0.411249 -0.411257 -0.408930 -0.408923 -0.241603 -0.241595 -0.249137 -0.249151 0.257529 0.257525 0.220424 0.220991 0.220380 0.221044 0.208679 0.208448 0.208614 0.208515 0.234612 0.234613 0.251373 0.251402 0.237705 0.237705 0.237380 0.237381 0.226621 0.226619 0.226961 0.226967 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 C C C C C C C C C C C C C C C C C C C C C C C C -0.278054 -0.278024 -0.287431 0.392884 0.392874 0.387312 0.387329 0.362123 0.362143 -0.327723 -0.327726 0.142099 0.142102 0.142413 0.142364 -0.187942 -0.188010 -0.107140 -0.107088 -0.173544 -0.173552 -0.171549 -0.171541 -0.014982 -0.014977 -0.022176 -0.022185 0.00000 -1.82747630e-04 4.10193402e-01 4.85382289e-03 4.98540589e+02 2.89324508e-02 2.57666534e+02 7.63028819e-02 8.87803504e-01 1.19562717e+02 -12.4986 -2.3944 -0.0453 -0.0015 0.0008 3.8461 5.8475 9.2866 18.2884 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 5.1951 9.2815 18.2873 25.0643 54.9026 60.8797 91.1690 100.6721 116.5715 121.3740 128.0260 141.0156 142.1001 145.1166 187.3044 187.3607 239.9358 279.9247 295.0973 295.1344 312.2303 375.1653 404.2657 404.2730 427.0958 434.3643 476.1549 476.2223 495.1303 513.2769 514.1702 530.9621 530.9910 545.4142 564.8571 618.0760 620.9978 646.8066 646.8455 710.5217 722.1932 756.0967 756.1294 757.9271 758.0158 776.9601 777.0095 811.6110 812.4770 839.0567 848.4933 862.8772 863.2903 865.7381 873.3772 902.1015 902.1565 930.5632 939.7529 947.6665 947.7428 951.9158 968.1795 968.2020 988.3803 988.3948 1002.7211 1008.6943 1022.0378 1022.1598 1066.9286 1097.3824 1099.5902 1118.1375 1119.7199 1125.1374 1128.6441 1164.6023 1164.8755 1167.7704 1169.0956 1171.2331 1173.2808 1174.0905 1180.4483 1241.2226 1241.6129 1259.4205 1262.1318 1262.4021 1265.3205 1273.2508 1273.2638 1307.3287 1337.0928 1357.2586 1357.9694 1380.4295 1406.2182 1412.8329 1420.1852 1422.8369 1425.8719 1440.1859 1440.2386 1462.6223 1463.5793 1478.0592 1485.6276 1490.3144 1497.0987 1515.4762 1515.9918 1579.1255 1579.2370 1605.4510 1605.8262 1643.4812 1644.0376 2948.8445 2955.7814 2975.3665 2976.1610 3004.1957 3006.1383 3048.0679 3048.6830 3118.7451 3118.7575 3124.7257 3124.7315 3127.4690 3127.5011 3142.0740 3142.0865 3150.8430 3150.8532 3161.2565 3161.2984 3163.1794 3163.2368 3.9213 5.7297 5.7367 6.4256 6.1257 5.7700 2.0970 3.6646 7.3192 1.9533 4.4181 4.3211 3.7551 5.6097 3.5903 3.5613 5.0195 5.4787 5.0262 5.0290 5.0383 4.4867 3.1723 3.1725 4.5819 5.0509 2.4694 2.4707 5.7156 6.6221 6.5009 3.4825 3.4819 5.8909 4.6445 6.7229 6.6673 2.7574 2.7587 7.0907 7.0882 1.3172 1.3171 4.8213 4.8409 2.3813 2.3894 1.4119 1.4224 1.1129 1.1156 1.4553 1.4474 5.8962 5.3729 1.7292 1.7287 5.9845 4.7129 1.3481 1.3479 4.9028 1.4115 1.4115 1.3382 1.3382 4.7708 4.6272 2.2481 2.2506 6.3560 3.5966 1.4215 1.4640 2.2248 1.7831 2.0752 1.2136 1.2242 1.1035 1.5726 1.3047 1.1748 1.3767 1.1583 2.1366 2.0643 2.0885 2.2572 1.1388 1.1495 1.7417 1.7426 1.2062 1.3048 1.8103 1.8106 1.5471 3.2932 4.3112 2.8132 3.2481 2.1035 3.9576 3.9261 2.3409 2.3607 1.0939 1.1145 1.1160 1.0824 3.5358 3.5579 7.5626 7.5710 5.6628 5.6555 6.9492 6.9444 1.0555 1.0556 1.0548 1.0548 1.1059 1.1068 1.1104 1.1097 1.0858 1.0858 1.0887 1.0887 1.0885 1.0885 1.0950 1.0950 1.0918 1.0918 1.1000 1.1000 1.0952 1.0952 0.0001 0.0003 0.0011 0.0024 0.0109 0.0126 0.0103 0.0219 0.0586 0.0170 0.0427 0.0506 0.0447 0.0696 0.0742 0.0737 0.1703 0.2529 0.2579 0.2581 0.2894 0.3721 0.3055 0.3055 0.4924 0.5615 0.3299 0.3301 0.8256 1.0279 1.0126 0.5785 0.5784 1.0325 0.8731 1.5132 1.5149 0.6797 0.6801 2.1091 2.1782 0.4437 0.4437 1.6318 1.6388 0.8469 0.8500 0.5480 0.5532 0.4616 0.4732 0.6384 0.6355 2.6037 2.4147 0.8291 0.8289 3.0533 2.4523 0.7133 0.7133 2.6176 0.7796 0.7796 0.7702 0.7702 2.8262 2.7739 1.3835 1.3854 4.2629 2.5519 1.0126 1.0784 1.6434 1.3300 1.5575 0.9698 0.9787 0.8866 1.2664 1.0545 0.9528 1.1182 0.9510 1.9395 1.8750 1.9517 2.1185 1.0693 1.0844 1.6636 1.6645 1.2146 1.3744 1.9648 1.9672 1.7369 3.8368 5.0702 3.3430 3.8743 2.5197 4.8363 4.7983 2.9505 2.9793 1.4080 1.4492 1.4604 1.4294 4.7844 4.8177 11.1110 11.1249 8.5996 8.5925 11.0589 11.0588 5.4078 5.4335 5.5018 5.5045 5.8806 5.8928 6.0783 6.0770 6.2225 6.2226 6.2630 6.2631 6.2729 6.2730 6.3694 6.3694 6.3865 6.3865 6.4770 6.4773 6.4566 6.4566 0.0000 0.0058 0.0145 0.0000 1.4217 0.2971 2.2302 0.0001 0.0132 0.0001 4.8284 0.0379 16.4530 1.3004 1.3356 0.0562 4.8587 1.8457 0.8943 2.4329 1.4262 7.2349 0.0056 0.1748 0.0166 0.1912 0.0922 50.5371 11.5939 0.2191 0.8005 0.0173 0.1585 13.1752 3.8540 0.3130 7.1456 0.0364 0.8460 8.2781 25.0982 5.8019 74.1205 2.1260 0.1885 0.0022 6.3463 0.0163 111.5452 0.0000 0.7447 0.0202 74.3325 7.3297 1.4230 0.9663 40.1247 6.6670 5.5825 0.0001 0.6706 3.9066 1.0380 16.5046 0.0413 0.0504 163.9102 2.1660 2.8882 0.1485 250.4405 167.1078 0.7781 0.0753 1.6181 62.3853 8.7091 28.7480 0.9505 0.6224 313.0231 3.7785 37.1244 15.4978 9.0282 112.5824 0.0725 405.1007 4.6286 0.1879 0.0381 0.4465 13.3468 10.2565 3.1388 2.5589 7.2992 1.9700 0.8157 2.6977 1.5862 2.2998 0.9046 0.4296 4.9126 128.8273 5.8269 0.7941 0.6170 45.6695 5.5830 147.9433 6.1580 5.8540 5.6106 105.7711 10.1653 206.1735 0.6649 21.9002 57.2339 39.9611 57.7765 37.6481 0.0043 0.7657 122.2722 3.0701 4.0313 1.1303 0.9898 3.5268 15.9209 18.8037 48.4813 6.4652 8.5223 91.1780 6.7796 6.2195 7.3144 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 -0.18 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