Gaussian 09 GINC-KIMIK2068 CBGUSER 000198737 EM64L-G09RevD.01 3-Nov-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 318.2661999999998 0 1 AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27258.inp" -scrdir="/scratch/" chk=000198737.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 000198737 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 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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 R53 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 8 23 24 9 25 26 22 51 5 6 7 10 12 11 13 18 19 14 16 15 17 14 27 15 28 16 29 17 30 31 32 33 34 20 35 21 36 22 37 22 38 39 40 41 42 43 44 45 46 47 48 49 50 1.425 1.4892 1.4891 1.4252 1.4893 1.4891 1.2943 1.0156 1.4794 1.4788 1.3597 1.404 1.4044 1.4043 1.4045 1.4715 1.4709 1.4156 1.4157 1.4156 1.4157 1.3914 1.0911 1.3912 1.0912 1.3911 1.0913 1.3911 1.0913 1.0876 1.0877 1.0876 1.0876 1.3432 1.0937 1.3427 1.093 1.4839 1.0879 1.4811 1.092 1.1046 1.1024 1.1011 1.1024 1.1011 1.1047 1.1046 1.1023 1.1012 1.1047 1.1012 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 8 8 23 9 9 25 22 5 5 6 4 4 10 4 4 11 4 4 18 1 1 14 2 2 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 7 7 20 7 7 21 18 18 22 19 19 22 3 3 20 1 1 1 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 1 1 1 2 2 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 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 25 26 26 51 6 7 7 10 12 12 11 13 13 18 19 19 14 16 16 15 17 17 14 27 27 15 28 28 16 29 29 17 30 30 10 31 31 11 32 32 12 33 33 13 34 34 20 35 35 21 36 36 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.5242 116.5997 111.5061 116.4929 116.5707 111.486 118.8421 114.0611 122.9257 123.0132 120.7018 120.2935 118.9845 120.7105 120.3083 118.9631 121.988 122.2296 115.7824 120.471 120.6972 118.5219 120.4744 120.6951 118.5218 120.7984 119.5943 119.607 120.8057 119.5926 119.6016 120.784 119.4906 119.7252 120.796 119.4986 119.7052 120.4436 120.4063 119.1415 120.4479 120.4183 119.1272 120.4559 120.484 119.0497 120.4545 120.4822 119.0544 122.4077 116.7686 120.8107 122.5103 116.7577 120.718 121.849 121.5699 116.5801 121.8522 122.4798 115.6673 125.9646 118.4445 115.5908 109.5585 109.4284 113.7616 106.7739 108.5375 108.5409 109.4524 113.8013 109.4954 108.5317 106.7469 108.5693 109.5513 109.4427 113.7548 106.7895 108.5219 108.5418 109.5011 113.7899 109.4478 108.5653 106.765 108.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 8 8 8 24 24 24 8 8 8 23 23 23 25 25 26 26 9 9 9 26 26 26 9 9 9 25 25 25 51 51 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 4 4 19 19 4 4 18 18 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 7 7 35 35 7 7 36 36 18 18 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 25 25 25 25 25 25 26 26 26 26 26 26 22 22 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 16 14 16 39 40 41 39 40 41 42 43 44 42 43 44 15 17 15 17 45 46 47 45 46 47 48 49 50 48 49 50 20 21 10 12 10 12 11 13 11 13 18 19 18 19 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 20 35 20 35 21 36 21 36 10 31 10 31 12 33 12 33 11 32 11 32 13 34 13 34 8 31 8 31 9 32 9 32 8 33 8 33 9 34 9 34 22 37 22 37 22 38 22 38 3 21 3 21 3 20 3 20 26.775 -159.7128 161.8601 -24.6277 -56.6229 -173.3709 65.0487 166.1089 49.3608 -72.2196 173.8502 -64.5364 57.1572 -48.9164 72.697 -165.6095 26.7442 -159.7307 161.7235 -24.7514 -56.7967 -173.5677 64.8448 166.0392 49.2682 -72.3193 57.1646 -64.5202 173.8801 -165.7074 72.6078 -48.9919 0.148 -179.8584 118.6774 -59.6674 -61.3658 120.2894 120.1542 -58.2808 -59.8026 121.7624 -6.1716 173.9053 173.7813 -6.1418 -179.2522 0.5635 -0.8861 178.9296 179.6473 -0.497 1.2743 -178.87 -179.3088 0.5834 -0.8531 179.0391 179.7212 -0.4729 1.2591 -178.935 -179.1052 -0.4087 0.8225 179.5191 179.4978 -1.8525 -0.4298 178.2199 173.467 -5.4566 -0.1843 -179.1079 -173.0673 5.75 0.569 179.3864 173.5681 -5.4881 -0.0957 -179.1519 -173.1513 5.7495 0.498 179.3988 0.3534 179.2905 -179.4623 -0.5252 0.2827 179.351 -179.6094 -0.5411 -1.1283 -179.9625 179.0163 0.1821 -1.0933 179.9904 179.1012 0.1849 -0.3967 179.2351 -179.0417 0.5901 -0.375 179.3089 -178.9724 0.7114 179.5841 -0.4097 -0.0651 179.9411 -179.1963 0.798 1.0996 -178.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 306 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 51 51 51 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= 108501 LenC2= 17312 LenP2D= 52826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.09D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00505 0.00512 0.00515 0.00580 0.00725 0.01055 0.01227 0.01267 0.01330 0.01361 0.01476 0.01595 0.01640 0.01700 0.01739 0.01786 0.01791 0.01890 0.01925 0.01965 0.01982 0.01989 0.02004 0.02024 0.02033 0.02063 0.02073 0.02089 0.02114 0.02134 0.02140 0.02151 0.02167 0.02212 0.02222 0.02594 0.02656 0.03096 0.05021 0.06937 0.06937 0.06948 0.06959 0.07187 0.07233 0.07234 0.07305 0.14510 0.15863 0.15948 0.15968 0.15979 0.15994 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16030 0.16042 0.16085 0.16139 0.16299 0.16424 0.21990 0.22000 0.22011 0.22893 0.22943 0.22951 0.23357 0.24007 0.24329 0.24643 0.24971 0.24992 0.24999 0.24999 0.25000 0.25004 0.25080 0.25679 0.27267 0.29390 0.32318 0.32763 0.33169 0.33175 0.33223 0.33288 0.33420 0.33422 0.33426 0.33458 0.33527 0.33539 0.33549 0.33557 0.33558 0.33583 0.33670 0.33720 0.34086 0.34446 0.34500 0.34587 0.34664 0.34676 0.34683 0.34766 0.34792 0.35083 0.35093 0.35102 0.35108 0.35146 0.35348 0.36761 0.40093 0.40928 0.41037 0.41216 0.41695 0.42821 0.43381 0.44020 0.44272 0.44645 0.45273 0.45712 0.46564 0.47270 0.47374 0.49127 0.52835 0.55511 0.56868 0.63867 RFO step: Lambda=-1.56889202D-07. 1 2 0.00083804 0.00000054 0.00000075 0.00000070 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 R53 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 A88 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 2.63885 2.77581 2.77534 2.63850 2.77608 2.77537 2.53181 1.97536 2.79848 2.79766 2.68531 2.69768 2.69703 2.69794 2.69714 2.75798 2.76148 2.70866 2.70944 2.70898 2.70934 2.65067 2.07038 2.64997 2.07022 2.65052 2.07072 2.65052 2.07072 2.06655 2.06653 2.06662 2.06660 2.60651 2.07030 2.60416 2.06984 2.78032 2.07622 2.77105 2.06959 2.09619 2.08115 2.09507 2.08111 2.09590 2.09562 2.09605 2.08112 2.09497 2.09556 2.09594 2.08108 2.09652 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0.00002 0.00012 0.00002 0.00007 -0.00017 -0.00015 -0.00039 -0.00009 0.00004 0.00013 0.00026 0.00008 -0.00018 -0.00018 -0.00044 -0.00008 0.00006 0.00018 0.00032 -0.00018 0.00005 0.00010 0.00033 -0.00021 0.00004 0.00015 0.00040 0.00022 0.00009 0.00009 -0.00004 0.00021 0.00007 0.00008 -0.00006 -0.00025 -0.00031 -0.00020 -0.00027 -0.00025 -0.00034 -0.00014 -0.00022 0.00026 0.00012 0.00032 0.00018 0.00000 0.00013 0.00008 0.00021 2.63881 2.77593 2.77547 2.63846 2.77619 2.77551 2.53171 1.97536 2.79852 2.79768 2.68550 2.69780 2.69703 2.69806 2.69714 2.75797 2.76149 2.70862 2.70944 2.70896 2.70934 2.65075 2.07037 2.65004 2.07021 2.65053 2.07071 2.65053 2.07070 2.06657 2.06655 2.06662 2.06661 2.60652 2.07032 2.60416 2.06985 2.78039 2.07625 2.77112 2.06960 2.09625 2.08114 2.09506 2.08107 2.09586 2.09566 2.09610 2.08110 2.09496 2.09560 2.09590 2.08104 2.09637 2.09637 2.09044 2.09637 2.09642 2.09037 1.93615 2.05086 2.11566 2.11667 2.12701 2.12264 2.03326 2.12692 2.12271 2.03327 2.12861 2.13328 2.02129 2.11871 2.11796 2.04650 2.11845 2.11823 2.04650 2.13199 2.07366 2.07687 2.13189 2.07439 2.07632 2.13222 2.07424 2.07638 2.13227 2.07441 2.07614 2.11112 2.09959 2.07234 2.11130 2.09975 2.07204 2.11092 2.09918 2.07306 2.11078 2.09929 2.07308 2.13361 2.06146 2.08591 2.13437 2.06282 2.08388 2.13033 2.09651 2.05610 2.13191 2.12044 2.03061 2.20132 2.06766 2.01421 1.95309 1.91013 1.94922 1.88320 1.88290 1.88278 1.91001 1.95152 1.95103 1.88281 1.88282 1.88311 1.95276 1.91010 1.94931 1.88321 1.88307 1.88290 1.95078 1.95155 1.91004 1.88319 1.88280 1.88297 0.01968 -3.12911 -3.12511 0.00928 -1.08666 3.10994 1.02633 2.05812 -0.02846 -2.11208 3.13457 -1.06359 1.04984 -0.01021 2.07481 -2.09494 0.02178 -3.12597 -3.12901 0.00642 -1.08829 3.10854 1.02474 2.06248 -0.02388 -2.10769 1.05005 -1.06332 3.13461 -2.10071 2.06910 -0.01615 0.01068 -3.13056 2.46368 -0.65169 -0.67692 2.49090 2.47277 -0.64232 -0.66981 2.49828 -0.37442 2.76954 2.76821 -0.37103 -3.13111 -0.02910 -0.01447 3.08753 -3.13906 -0.02616 0.02742 3.14032 -3.13032 -0.02564 -0.01394 3.09074 -3.13966 -0.02748 0.02708 3.13926 -3.12332 -0.05349 0.01605 3.08588 -3.12758 -0.05621 0.01624 3.08761 -3.13069 0.02856 0.01782 -3.10611 -3.13983 0.00936 -0.00515 -3.13915 -3.12933 0.02768 0.01818 -3.10799 -3.14099 0.00929 -0.00532 -3.13822 -0.00795 3.11626 -3.10988 0.01433 -0.00850 3.11791 -3.11314 0.01327 -0.01803 3.11608 -3.13090 0.00321 -0.01785 3.11517 -3.13001 0.00302 -0.03305 3.08425 -3.10191 0.01539 -0.03157 3.08667 -3.10212 0.01611 -3.12368 0.01757 0.04167 -3.10027 -3.12736 0.01455 0.03645 -3.10482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.004108 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496835e-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 R53 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 8 23 24 9 25 26 22 51 5 6 7 10 12 11 13 18 19 14 16 15 17 14 27 15 28 16 29 17 30 31 32 33 34 20 35 21 36 22 37 22 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3964 1.4689 1.4686 1.3962 1.469 1.4687 1.3398 1.0453 1.4809 1.4805 1.421 1.4275 1.4272 1.4277 1.4273 1.4595 1.4613 1.4334 1.4338 1.4335 1.4337 1.4027 1.0956 1.4023 1.0955 1.4026 1.0958 1.4026 1.0958 1.0936 1.0936 1.0936 1.0936 1.3793 1.0956 1.3781 1.0953 1.4713 1.0987 1.4664 1.0952 1.1093 1.1013 1.1087 1.1013 1.1091 1.109 1.1092 1.1013 1.1086 1.1089 1.1091 1.1013 -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 = -0.0001|-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 = 0.0001|-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 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 A88 8 8 23 9 9 25 22 5 5 6 4 4 10 4 4 11 4 4 18 1 1 14 2 2 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 7 7 20 7 7 21 18 18 22 19 19 22 3 3 20 1 1 1 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 1 1 1 2 2 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 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 25 26 26 51 6 7 7 10 12 12 11 13 13 18 19 19 14 16 16 15 17 17 14 27 27 15 28 28 16 29 29 17 30 30 10 31 31 11 32 32 12 33 33 13 34 34 20 35 35 21 36 36 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 120.1218 120.1143 119.7634 120.1216 120.1158 119.7597 110.9169 117.5003 121.2217 121.278 121.8737 121.6121 116.4979 121.8681 121.6166 116.4986 121.9617 122.2266 115.8115 121.3965 121.3514 117.2508 121.3816 121.3663 117.2512 122.1541 118.8127 118.9957 122.1485 118.8542 118.9649 122.166 118.8469 118.9669 122.1684 118.8566 118.9538 120.9615 120.2992 118.7316 120.9714 120.3077 118.7149 120.9484 120.2775 118.7727 120.9406 120.2833 118.7744 122.2464 118.1193 119.508 122.2905 118.1988 119.3902 122.0575 120.1208 117.8078 122.1474 121.4888 116.3512 126.1268 118.463 115.4102 111.8964 109.4386 111.6944 107.8939 107.8837 107.8783 109.437 111.8283 111.7737 107.8784 107.8732 107.8937 111.8789 109.4375 111.6966 107.8952 107.8927 107.8852 111.7591 111.8303 109.4385 107.8981 107.8715 107.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 8 8 8 24 24 24 8 8 8 23 23 23 25 25 26 26 9 9 9 26 26 26 9 9 9 25 25 25 51 51 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 4 4 19 19 4 4 18 18 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 7 7 35 35 7 7 36 36 18 18 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 25 25 25 25 25 25 26 26 26 26 26 26 22 22 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 16 14 16 39 40 41 39 40 41 42 43 44 42 43 44 15 17 15 17 45 46 47 45 46 47 48 49 50 48 49 50 20 21 10 12 10 12 11 13 11 13 18 19 18 19 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 20 35 20 35 21 36 21 36 10 31 10 31 12 33 12 33 11 32 11 32 13 34 13 34 8 31 8 31 9 32 9 32 8 33 8 33 9 34 9 34 22 37 22 37 22 38 22 38 3 21 3 21 3 20 3 1.1972 -179.2286 -179.0857 0.4885 -62.2957 178.166 58.7747 117.9862 -1.5521 -120.9434 179.5598 -60.9654 60.126 -0.7221 118.7527 -120.1559 1.3321 -179.0365 -179.2966 0.3348 -62.3887 178.0832 58.6826 118.2378 -1.2903 -120.6909 60.1293 -60.9588 179.5527 -120.4972 118.4147 -1.0737 0.6162 -179.3717 141.1492 -37.3292 -38.7946 142.727 141.6727 -36.7897 -38.3835 143.1542 -21.4182 158.7167 158.64 -21.225 -179.4108 -1.6631 -0.8587 176.889 -179.842 -1.4937 1.6018 179.9502 -179.369 -1.4635 -0.8322 177.0733 -179.8741 -1.5667 1.585 179.8924 -178.9608 -3.0702 0.9124 176.803 -179.2038 -3.2214 0.9233 176.9058 -179.3789 1.6461 1.0301 -177.9449 -179.8939 0.5338 -0.3027 -179.875 -179.3021 1.5963 1.0519 -178.0497 -179.961 0.529 -0.3149 -179.825 -0.4449 178.5458 -178.1886 0.8021 -0.4749 178.6408 -178.3782 0.7376 -1.0458 178.5329 -179.3922 0.1865 -1.0351 178.4821 -179.341 0.1763 -1.8796 176.7322 -177.7149 0.8969 -1.7945 176.8723 -177.7307 0.9361 -178.9886 0.9996 2.3689 -177.6429 -179.1846 0.8262 2.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1897834 0.1329799 0.0837516 -9.93004 -9.92659 -9.92641 -9.92565 -9.92562 -9.90920 -9.90526 -9.89994 -9.89941 -9.89919 -9.89894 -9.89841 -9.89833 -9.89715 -9.89653 -9.89633 -9.89581 -9.89547 -9.89182 -9.89124 -9.88479 -0.86363 -0.86291 -0.81444 -0.79177 -0.77102 -0.75477 -0.71377 -0.68349 -0.68178 -0.67936 -0.67213 -0.65615 -0.65223 -0.65126 -0.61000 -0.59832 -0.56194 -0.55090 -0.54605 -0.53567 -0.52412 -0.51821 -0.49955 -0.47771 -0.47108 -0.45246 -0.43945 -0.43489 -0.42735 -0.42093 -0.41495 -0.41474 -0.40096 -0.40002 -0.38758 -0.38388 -0.38136 -0.37975 -0.37712 -0.37074 -0.36494 -0.36063 -0.35956 -0.35645 -0.35020 -0.34594 -0.33725 -0.33641 -0.33334 -0.33154 -0.32308 -0.31484 -0.31220 -0.29765 -0.29239 -0.27656 -0.27221 -0.25456 -0.24534 -0.22997 -0.22534 -0.22447 -0.18850 -0.17555 -0.17188 -0.15927 -0.08453 -0.03784 -0.03075 -0.02528 -0.01387 -0.01174 0.03356 0.07015 0.07130 0.07647 0.07781 0.09166 0.09199 0.09294 0.10010 0.10846 0.11204 0.11385 0.12173 0.12704 0.12785 0.13036 0.13224 0.13298 0.14985 0.15279 0.16018 0.16210 0.16263 0.16345 0.16902 0.17014 0.17224 0.17528 0.18044 0.19072 0.19248 0.19346 0.19458 0.20237 0.20615 0.20655 0.21399 0.21553 0.21915 0.22207 0.22930 0.23492 0.24162 0.24793 0.25156 0.25687 0.26936 0.27661 0.27858 0.28245 0.28739 0.29981 0.30377 0.30499 0.31179 0.31229 0.31530 0.32213 0.32571 0.33070 0.33611 0.33693 0.34214 0.34842 0.34986 0.35147 0.35393 0.35840 0.36123 0.36521 0.37155 0.38038 0.38157 0.38484 0.38741 0.38984 0.39219 0.40035 0.41012 0.41163 0.41584 0.41764 0.41913 0.42696 0.43295 0.43584 0.43641 0.43941 0.44787 0.45153 0.45353 0.45789 0.46629 0.46693 0.48616 0.48865 0.49406 0.49883 0.51245 0.51666 0.52258 0.52657 0.54452 0.55695 0.56449 0.57040 0.57091 0.58347 0.59646 0.59915 0.61049 0.62743 0.63884 0.64445 0.65047 0.65584 0.66446 0.67727 0.67963 0.68398 0.68943 0.70341 0.70592 0.71568 0.73738 0.75624 0.76908 0.77110 0.78010 0.78692 0.81271 0.82358 0.84093 0.85283 0.85678 0.88609 0.88919 0.90846 0.91053 0.91371 0.93244 0.95723 0.96093 0.96209 0.96467 0.97331 0.99518 1.01779 1.02768 1.02886 1.03565 1.04961 1.05229 1.05829 1.06814 1.07192 1.07342 1.08303 1.08612 1.08774 1.10384 1.10561 1.12617 1.12713 1.13611 1.16140 1.16965 1.19359 1.21390 1.22680 1.25930 1.26647 1.27337 1.30397 1.30410 1.30997 1.32890 1.39782 1.40485 1.46365 1.48047 1.48903 1.49196 1.50866 1.55385 1.55691 22.28433 22.43245 22.44613 22.53562 22.53652 22.55339 22.56531 22.57595 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-0.00112 -0.00354 -0.00065 -0.00258 -0.20100 -0.02014 -0.02032 -0.00283 -0.00014 0.00849 -0.00501 -0.00115 -0.00318 0.00969 0.00800 0.00567 0.01365 -0.01400 0.01996 0.02132 0.02352 -0.15443 -0.30377 -1.29651 -0.68103 0.20231 0.01289 0.05113 -0.03009 0.06236 0.05473 0.00114 0.13313 0.08575 -0.24855 0.11149 0.06590 -0.05303 0.28924 0.00228 0.29359 -0.24613 -0.01176 -0.03279 0.04422 0.35410 0.07112 -0.00247 0.07123 0.21965 -0.11093 0.33353 -0.27695 0.48889 0.62892 -0.23723 0.01083 0.55061 -0.31924 -0.62685 -0.37244 -0.37536 0.21052 0.11841 -0.07417 0.04650 0.20508 -0.01444 0.04548 -0.35355 -0.07738 -0.01118 0.02905 0.01536 -0.01424 -0.18331 0.02668 0.04480 -0.01468 -0.03742 0.30413 -0.01043 -0.22050 -0.13937 -0.05826 0.03293 0.16225 -0.00161 0.20464 -0.15042 -0.37886 0.01945 0.44161 0.13634 -0.19082 0.02883 -0.14415 0.25068 0.07674 -0.46340 0.10229 -0.04207 -0.05662 -0.21454 -0.24088 -0.01450 -0.07452 -0.19398 0.46051 0.05187 0.17269 -0.11654 -0.01581 0.00684 -0.06012 -0.48279 -0.03877 0.04042 -0.03018 -0.02962 0.02179 0.00670 -0.01099 0.07359 0.43720 -0.56085 0.14352 -0.12383 -0.28030 -0.10559 -0.09186 0.08461 -0.06175 -0.14977 -0.13142 -0.17665 0.18525 -0.68757 -0.11465 0.44507 0.24168 0.36913 0.00683 -1.10305 -1.51025 -0.33875 0.09133 -0.47418 0.08818 -0.23762 -0.01711 0.35183 0.45803 0.42045 -0.16866 -0.58331 0.11018 0.35879 0.84171 0.60164 0.19970 0.07368 0.37805 0.40219 -0.49214 0.41051 -0.16737 0.45020 0.65684 0.22609 -0.19309 -0.04936 -0.25441 -0.01754 0.09493 0.02364 0.00987 0.10051 0.01452 0.00080 -0.20703 -0.07214 0.09740 0.16100 -0.05313 0.18772 0.06708 0.07101 -0.02604 0.03508 0.05204 -0.13279 0.30875 -0.03768 0.03459 -0.23828 -0.26731 0.02095 -0.00983 -0.01763 -0.00352 0.01825 0.00166 0.00212 -0.02776 0.00153 0.00253 0.00135 0.00227 -0.00306 0.05329 0.00604 0.00967 -0.00454 0.00572 0.00141 -0.01328 -0.01505 0.00772 -0.00611 -0.00088 -0.00773 0.00044 -0.00058 -0.02420 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 50 H 1S 2S 51 H 1S 2S 1 -1.4721 6.3045 0.0736 6.4745 -104.4563 -177.4770 -148.5457 10.7092 1.2226 -0.7909 39.0367 -33.9840 -5.0527 10.7092 1.2226 -0.7909 5.1001 156.8541 -0.0588 -75.3988 105.1988 0.0200 0.1524 12.8105 3.9925 -21.1220 -8070.1612 -7807.7626 -784.8265 3.6259 -68.9441 531.1183 -23.4357 -148.6704 8.0820 -2337.2655 -1674.8816 -1275.1553 0.1210 -180.7945 0.3236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1880881 0.1298826 0.0798994 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= 291 293 293 294 294 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 108501 LenC2= 17198 LenP2D= 52394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.54D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 291 291 292 292 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.79554389785 -1053.92231695906 -0.126773061208 -1054.06960969112 -0.147292732060 -1051.14217582939 2.927433861729 -1053.87804498038 -2.735869150991 -1054.17555559819 -0.297510617816 -1054.18799990467 -0.012444306475 -1054.19029943322 -0.002299528551 -1054.19110993112 -0.000810497901 -1054.19115058053 -0.000040649407 -1054.19115706056 -0.000006480034 -1054.19161995724 -0.000462896683 -1054.19163172960 -0.000011772353 -1054.19160257534 0.000029154257 -1054.19163249025 -0.000029914911 -1054.19163457390 -0.000002083653 -1054.19163457759 -0.000000003689 -1054.19163457894 -0.000000001342 -1054.19163457909 -0.000000000155 -1054.19163457908 0.000000000013 -1054.19163458 20 1.049569840375e+03 -6.699200725486e+03 2.470410786475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. -5.79168771e-01 2.48038212e+00 2.89620914e-02 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 7 7 7 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 1 1 1 -0.016420325 -0.011308471 0.010319562 0.016065334 -0.011348479 -0.010894809 0.028403856 -0.031840951 -0.001298521 0.000038776 0.028906782 -0.000096363 0.008569104 -0.008955693 -0.002905484 -0.008634563 -0.009231288 0.002850532 -0.000960333 -0.037457873 -0.000007982 -0.009403506 0.015842012 -0.005983128 0.009619735 0.015892166 0.006234682 -0.002814551 -0.005686853 -0.004238027 0.002941749 -0.005788975 0.004250927 0.004631033 0.003220238 0.004319387 -0.004649023 0.003546261 -0.004213746 -0.005523171 0.000547706 -0.004297342 0.005458878 0.000215086 0.004299416 -0.002249002 0.003840253 0.005175081 0.002071772 0.003801665 -0.005154452 0.001266551 0.031350874 -0.000196064 -0.000798574 0.030683883 -0.000300613 0.007952875 -0.027480413 -0.000758544 -0.005457596 -0.029918033 0.000877048 -0.005516301 0.032704569 -0.000158145 0.008492967 0.010220825 -0.007785960 0.008994369 0.010384131 -0.007106629 -0.008251807 0.009917857 0.008167094 -0.008755020 0.010243437 0.007405430 0.001025028 -0.002195067 -0.002118967 -0.000955347 -0.002094795 0.001984611 0.001832415 0.000122966 0.002112725 -0.001896077 0.000226449 -0.002086822 -0.000922973 -0.001047042 -0.002742639 0.000939178 -0.001102818 0.002661859 0.000080593 0.000932974 0.003019099 -0.000121352 0.001004796 -0.003015024 -0.001644822 -0.000298629 0.000728257 0.001943746 -0.000463298 -0.000537641 -0.006595493 -0.002977279 0.000944893 0.001524026 -0.001409768 -0.000445863 -0.002739576 0.000834018 0.001149282 0.000264154 0.001030769 0.001356140 -0.001560298 -0.005907807 0.003463858 -0.000595724 -0.000434834 -0.001671383 -0.001672067 -0.006008096 0.003263414 -0.002866587 0.000200358 -0.000043534 0.002723585 0.000832894 -0.001131972 -0.000275176 0.001111088 -0.001310389 0.001408219 -0.005735896 -0.003611747 0.002853279 0.000213840 0.000010192 0.001558504 -0.005911751 -0.003376056 0.000617696 -0.000451304 0.001647497 -0.019998158 -0.002772482 0.001246863 0.037457873 0.009246379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1054.21917769353 -1054.21917299322 0.000004700311 -1054.21917226893 0.000000724290 -1054.21932420672 -0.000151937786 -1054.21932476306 -0.000000556340 -1054.21929269308 0.000032069976 -1054.21933208831 -0.000039395226 -1054.21933375175 -0.000001663438 -1054.21933375333 -0.000000001584 -1054.21933375369 -0.000000000361 -1054.21933375371 -0.000000000017 -1054.21933375375 -0.000000000043 -1054.21933375 12 1.048694677992e+03 -6.659725235488e+03 2.451243182279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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 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 V -14.031632 -14.031080 -13.945587 -9.949543 -9.948906 -9.937710 -9.937216 -9.937093 -9.936379 -9.917272 -9.912454 -9.902542 -9.901990 -9.901028 -9.900744 -9.900625 -9.900470 -9.899908 -9.899401 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1.831221 1.741037 1.536130 1.520702 1.588707 1.601208 1.483980 1.487389 1.590953 1.552837 1.582121 1.616694 1.621119 1.623693 1.583249 1.679809 1.449684 1.437663 1.460658 1.497206 1.534508 1.243269 1.142014 1.319400 1.269258 1.350605 1.350456 1.398112 1.003943 1.004010 1.472982 1.187468 1.208010 1.398182 1.379987 1.451415 1.163937 1.166668 0.995839 0.995993 1.267724 1.303501 1.228561 1.325082 1.177884 1.181710 1.532831 1.069351 1.043606 1.021661 1.506717 1.531231 1.382363 1.441611 1.345341 1.307040 1.279649 1.257970 1.117615 1.160537 1.146843 1.460879 1.772221 1.530558 1.493001 1.570633 1.320958 1.425149 1.508768 1.479822 1.570636 1.708581 1.444890 1.445411 1.126559 1.136704 1.201921 1.203051 1.070466 1.067705 1.685414 1.706563 1.244574 1.125204 1.297701 1.304490 1.079115 1.040854 1.095426 0.775842 1.585342 1.159297 1.185945 1.243757 1.232438 1.249011 1.254367 1.418792 1.303478 1.373995 1.303719 1.236495 1.413486 1.216775 1.175380 1.541977 1.498771 1.226802 1.479689 1.730429 1.400597 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2.588524 2.784576 2.779864 2.932136 3.017111 3.044300 2.605326 2.925699 2.577157 2.832423 2.683249 2.718567 2.811330 2.717987 2.750254 2.703105 2.701347 2.936149 3.053777 2.798476 2.788690 2.996928 2.660379 2.668961 2.789283 2.795867 2.834658 2.914969 2.850525 3.225199 3.175750 3.112391 3.454836 3.911493 3.883995 57.412675 57.408128 57.409966 57.391640 57.391546 57.416640 57.394403 57.394327 57.404132 57.407753 57.405528 57.401302 57.401627 57.393280 57.402332 57.404726 57.403735 57.402055 57.401042 57.396894 57.382972 57.384270 57.382178 80.069553 80.069275 80.066129 1.048694677992D+03 PT10121.300S Fri Nov 3 08:38:30 2017 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.15931 0.83094 0.82382 0.76786 0.95514 1.09452 0.98075 0.13482 0.28114 0.14340 1.15931 0.83094 0.82395 0.76804 0.95265 1.08981 0.98750 0.13151 0.27573 0.15223 1.15973 0.83042 0.88529 0.76505 1.10864 0.98277 0.84666 0.22309 0.16825 0.33616 1.17432 0.81363 0.75089 0.45924 0.90878 0.94138 0.75658 -0.06597 -0.06526 0.25676 1.17427 0.81379 0.74523 0.46158 0.87999 0.86287 0.89351 -0.03195 0.05498 -0.15848 1.17427 0.81379 0.74527 0.45924 0.88110 0.86494 0.89051 -0.03572 0.04812 -0.15073 1.17433 0.81377 0.74984 0.47276 0.90244 0.92988 0.78822 -0.23547 -0.11776 0.23537 1.17442 0.81402 0.76675 0.33504 0.83834 0.81842 0.91341 0.00703 -0.00337 -0.12466 1.17442 0.81401 0.76685 0.33517 0.83911 0.82149 0.90935 0.00273 -0.00904 -0.11582 1.17436 0.81389 0.74972 0.56054 0.87878 0.84798 0.90076 0.10872 0.22225 0.19255 1.17436 0.81388 0.74995 0.56119 0.87996 0.85056 0.89647 0.10844 0.22229 0.19307 1.17437 0.81389 0.75119 0.56396 0.89543 0.83016 0.89895 0.13184 0.16941 0.19997 1.17436 0.81389 0.75129 0.56400 0.89767 0.83256 0.89436 0.13129 0.16841 0.20221 1.17428 0.81404 0.74501 0.53336 0.90219 0.85725 0.89135 0.14661 0.16738 0.13902 1.17428 0.81403 0.74511 0.53357 0.90390 0.85844 0.88848 0.14619 0.16239 0.14331 1.17429 0.81403 0.74648 0.52521 0.88893 0.86449 0.89656 0.08521 0.23186 0.12636 1.17429 0.81403 0.74644 0.52515 0.88986 0.86656 0.89368 0.08283 0.23118 0.12980 1.17439 0.81387 0.75695 0.52579 0.92515 0.95068 0.74262 0.15936 0.03665 0.22492 1.17437 0.81389 0.75466 0.52754 0.92170 0.95090 0.75173 0.15704 0.04680 0.23426 1.17437 0.81397 0.74917 0.54821 0.91020 0.94359 0.77081 0.12023 0.06975 0.26065 1.17440 0.81394 0.75348 0.55907 0.91604 0.94591 0.75360 0.14137 0.04582 0.23561 1.17449 0.81396 0.77617 0.36955 0.91478 0.89728 0.73939 0.04349 0.02886 0.19729 1.17427 0.81434 0.73405 0.70271 0.85098 0.94021 0.89230 0.14762 0.22162 0.16566 1.17427 0.81434 0.73395 0.70344 0.93384 0.91865 0.83134 0.20299 0.20575 0.12850 1.17427 0.81434 0.73405 0.70296 0.84912 0.93863 0.89581 0.14643 0.21971 0.16849 1.17427 0.81434 0.73396 0.70350 0.93496 0.91617 0.83270 0.20353 0.20348 0.13009 0.51807 0.22047 0.51791 0.21976 0.51784 0.23751 0.51797 0.23754 0.52009 0.25721 0.52002 0.25682 0.52000 0.25626 0.52002 0.25648 0.51616 0.23070 0.51654 0.22819 0.51911 0.25624 0.51335 0.23516 0.51453 0.25330 0.51321 0.26011 0.51326 0.26174 0.51317 0.26023 0.51326 0.26180 0.51428 0.25206 0.51452 0.25325 0.51324 0.26036 0.51313 0.26085 0.51434 0.25229 0.51318 0.26125 0.51319 0.26026 0.51442 0.27126 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 50 51 N N N 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 H H H -0.171699 -0.171673 -0.306052 0.069651 0.304222 0.309204 0.286613 0.460604 0.461719 -0.449540 -0.450167 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5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 50 H 1S 2S 51 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.15907 0.83122 0.80770 0.70129 0.97622 1.01425 1.10506 0.11870 0.15962 0.27669 1.15907 0.83122 0.80780 0.70130 0.97476 1.01141 1.10916 0.11679 0.15555 0.28252 1.15992 0.83025 0.89481 0.81653 1.03617 0.96159 0.87483 0.22491 0.19992 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AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000198737 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.2661999999998 0 1 AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28136.inp" -scrdir="/scratch/" chk=000198737-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 000198737 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 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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 0.000042 0.036606 0.012846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.982891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.5680624240 310 724 310 92 92 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 51 51 51 1.00e+00 60 F C23H25N3 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 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,18,19,10,12,11,13,20,21,14,16,15,17,7,5,6,22,8,9,4,3,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:51NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s2;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s7;s7;s18;s19;s3s20s21;s1;s1;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1880881 0.1298826 0.0798994 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= 108501 LenC2= 17198 LenP2D= 52394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.54D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 292 292 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.81913895605 -1053.95857191302 -0.139432956969 -1053.93171804407 0.026853868955 -1050.68551723297 3.246200811098 -1050.68582366746 -0.000306434493 -1045.30681359289 5.379010074571 -1047.09625575469 -1.789442161796 -1048.60800695646 -1.511751201769 -1053.75817072283 -5.150163766373 -1053.49133026281 0.266840460020 -1053.84999713826 -0.358666875447 -1054.19524010351 -0.345242965253 -1054.21268113572 -0.017441032203 -1054.21668088109 -0.003999745376 -1054.21876962211 -0.002088741022 -1054.21931849437 -0.000548872252 -1054.21938008955 -0.000061595185 -1054.21939876467 -0.000018675118 -1054.21940164587 -0.000002881197 -1054.21940249973 -0.000000853859 -1054.21940268967 -0.000000189948 -1054.21940274321 -0.000000053531 -1054.21940274532 -0.000000002112 -1054.21940274598 -0.000000000667 -1054.21940274682 -0.000000000839 -1054.21940274681 0.000000000014 -1054.21940275 26 1.048694228304e+03 -6.659724551648e+03 2.451242858173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 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= 670000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.46D+03 7.09D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.06D+03 1.19D+01. 153 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.10D+01 2.59D-01. 153 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.07D-03 6.87D-03. 98 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 7.16D-07 1.00D-04. 14 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 7.08D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 8.00D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-13 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.430 4.290 536.946 -4.830 1.203 161.130 809.678 2.7621652 .431 -23.060 -2.312 290.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10717.400S Fri Nov 3 09:23:25 2017 -14.03164 -14.03109 -13.94558 -9.94955 -9.94891 -9.93771 -9.93722 -9.93710 -9.93638 -9.91727 -9.91246 -9.90255 -9.90199 -9.90104 -9.90075 -9.90062 -9.90048 -9.89991 -9.89941 -9.89901 -9.89874 -9.89821 -9.89181 -9.88690 -9.88566 -9.87853 -0.87488 -0.87427 -0.79202 -0.78017 -0.76360 -0.74241 -0.70650 -0.68299 -0.68238 -0.67879 -0.66170 -0.66065 -0.65803 -0.65095 -0.61117 -0.60335 -0.56030 -0.54584 -0.54352 -0.52706 -0.51948 -0.51396 -0.49254 -0.47975 -0.47525 -0.44890 -0.44300 -0.43230 -0.42808 -0.42203 -0.42135 -0.41042 -0.40072 -0.39868 -0.38266 -0.38154 -0.37956 -0.37480 -0.37407 -0.37234 -0.37162 -0.36769 -0.35910 -0.35637 -0.35323 -0.34701 -0.34612 -0.34125 -0.32507 -0.32350 -0.31640 -0.31458 -0.30971 -0.29311 -0.28829 -0.27224 -0.27120 -0.25441 -0.24699 -0.22596 -0.22001 -0.21239 -0.18930 -0.17468 -0.16869 -0.14634 -0.08706 -0.03927 -0.02623 -0.02516 -0.01059 -0.00837 0.04246 0.06312 0.06383 0.07419 0.07628 0.08846 0.08921 0.09394 0.09931 0.10219 0.11093 0.11555 0.12180 0.12670 0.12732 0.13284 0.13382 0.13408 0.13472 0.14028 0.15052 0.15141 0.15269 0.15564 0.16623 0.16946 0.17396 0.17630 0.17772 0.17893 0.18425 0.18883 0.19993 0.20287 0.20887 0.20967 0.21004 0.21182 0.21439 0.22146 0.22680 0.23195 0.23339 0.24561 0.25760 0.25933 0.27485 0.28487 0.28688 0.29631 0.30073 0.30487 0.30868 0.31627 0.31766 0.31862 0.31892 0.32424 0.32499 0.32535 0.33145 0.33793 0.33878 0.34323 0.34658 0.34946 0.35308 0.35718 0.36344 0.36824 0.37022 0.37269 0.38076 0.38255 0.38958 0.39342 0.39786 0.40100 0.40539 0.40665 0.40990 0.41946 0.42280 0.42772 0.42928 0.43475 0.43783 0.44042 0.44961 0.45046 0.45882 0.46121 0.46369 0.46729 0.47658 0.47776 0.48291 0.49908 0.51160 0.51621 0.52163 0.53489 0.54105 0.54714 0.57510 0.58559 0.58709 0.59105 0.59333 0.59629 0.60065 0.62430 0.63083 0.63514 0.64171 0.64411 0.65236 0.66475 0.67282 0.67445 0.67756 0.68422 0.68556 0.70480 0.72799 0.75378 0.75433 0.75941 0.78474 0.78912 0.80006 0.83168 0.83455 0.87060 0.88094 0.89961 0.90553 0.90565 0.92050 0.93713 0.95082 0.96518 0.96669 0.97440 0.98619 0.99188 0.99874 1.01865 1.01928 1.03791 1.04390 1.04818 1.05361 1.05864 1.06210 1.07442 1.08238 1.09086 1.09154 1.09642 1.10570 1.11529 1.12033 1.12652 1.13731 1.14485 1.15598 1.17231 1.20201 1.20766 1.25169 1.25532 1.27469 1.30696 1.30743 1.32012 1.33366 1.40246 1.42301 1.42932 1.48123 1.49322 1.50762 1.51515 1.56145 1.58702 22.28127 22.42983 22.44813 22.51830 22.51905 22.55601 22.56254 22.56353 22.57794 22.58090 22.59262 22.61051 22.61265 22.62539 22.68552 22.68735 22.74681 22.75593 22.75864 22.77757 22.79639 22.79993 22.81761 31.54632 31.54879 31.56672 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 50 51 N N N 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 H H H -0.149933 -0.149724 -0.335865 0.178664 0.282348 0.284215 0.244700 0.393044 0.393461 -0.425194 -0.424401 -0.415046 -0.415246 -0.370461 -0.370112 -0.365081 -0.365157 -0.350928 -0.367920 -0.346946 -0.336022 0.058030 -0.645824 -0.646223 -0.645844 -0.646275 0.267810 0.268929 0.256733 0.256328 0.238223 0.238628 0.236374 0.236243 0.256547 0.257206 0.216843 0.245175 0.235209 0.217691 0.238588 0.218065 0.236176 0.235694 0.235130 0.217578 0.239589 0.235454 0.236444 0.218134 0.198950 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 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.149933 -0.149724 -0.136915 0.178664 0.282348 0.284215 0.244700 0.393044 0.393461 -0.157384 -0.155472 -0.158313 -0.158918 -0.132238 -0.131484 -0.128707 -0.128913 -0.094381 -0.110714 -0.130102 -0.090848 0.058030 0.045664 0.043712 0.046453 0.043757 0.00000 5.06020043e-01 -4.12324053e+00 2.25538226e-01 4.56430109e+02 4.28981825e+00 5.36946030e+02 -4.82985477e+00 1.20291162e+00 1.61129964e+02 -5.4781 -3.2572 -0.0009 -0.0007 -0.0005 5.2195 30.1184 36.0215 38.5094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1166 35.9789 38.5023 44.4694 47.4297 70.5918 81.0082 98.7997 103.4905 114.3921 127.5946 128.8983 134.8988 183.1676 197.0852 198.8152 205.0405 208.6535 236.2057 239.7057 271.0932 296.4107 318.0213 331.2562 358.7911 402.2276 414.2609 422.7839 427.8028 432.2417 432.7814 468.1408 474.7914 491.4490 517.8793 519.9211 559.0875 564.6000 606.7168 615.4212 622.7681 632.7241 653.0340 725.5924 732.3107 744.0827 751.3002 756.0937 767.7383 794.9553 808.0548 811.7851 821.8878 826.7041 849.5057 853.4113 895.6553 906.0741 942.1341 943.7603 955.3430 957.1116 962.5842 964.3079 968.2898 983.2489 995.7485 996.0464 999.6282 1055.7070 1055.8675 1081.6681 1107.4106 1107.5978 1110.4924 1110.5076 1134.5595 1136.5152 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