Gaussian 09 GINC-KIMIK2070 CBGUSER 000226967 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.25439999999975 0 1 AuxInfo=1/0/N:27,28,11,12,25,26,5,6,13,15,14,16,17,19,18,20,7,8,9,10,21,22,23,24,3,4,1,2/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)(25,26)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30143.inp" -scrdir="/scratch/" chk=000226967.chk nprocshared=4 mem=3800MB #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 000226967 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 22 24 23 24 6 7 29 30 8 31 32 9 11 33 10 12 34 13 15 14 16 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 25 26 27 49 50 28 51 52 53 54 55 56 57 58 1.3611 1.4079 1.3611 1.408 1.2236 1.2235 1.5376 1.5443 1.0978 1.096 1.5442 1.0979 1.0961 1.5194 1.5333 1.0986 1.5194 1.5334 1.0986 1.395 1.395 1.3949 1.3949 1.0954 1.0956 1.0959 1.0955 1.0955 1.0959 1.3947 1.0863 1.3949 1.0863 1.3948 1.0866 1.3947 1.0866 1.3949 1.0866 1.3949 1.0867 1.3949 1.0868 1.3949 1.0867 1.5118 1.512 1.5186 1.0949 1.095 1.5186 1.0949 1.095 1.095 1.0943 1.0951 1.0951 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 21 22 6 6 6 7 7 29 5 5 5 8 8 31 5 5 5 9 9 11 6 6 6 10 10 12 7 7 13 8 8 14 7 7 7 35 35 36 8 8 8 38 38 39 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 3 2 2 4 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 7 29 30 29 30 30 8 31 32 31 32 32 9 11 33 11 33 33 10 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109.4588 109.1701 112.0486 108.3585 108.365 109.4611 109.3805 109.1781 111.0399 110.3899 111.0438 108.2385 107.7888 108.2278 111.0353 110.3894 111.0405 108.2378 107.7929 108.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 23 23 21 21 24 24 22 22 7 7 7 29 29 29 30 30 30 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 11 11 33 33 5 5 5 9 9 9 33 33 33 6 6 12 12 34 34 6 6 6 10 10 10 34 34 34 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 3 3 3 2 2 2 4 4 4 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52 52 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 23 23 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 17 19 3 25 18 20 4 26 8 31 32 8 31 32 8 31 32 9 11 33 9 11 33 9 11 33 10 12 34 10 12 34 10 12 34 13 15 13 15 13 15 35 36 37 35 36 37 35 36 37 14 16 14 16 14 16 38 39 40 38 39 40 38 39 40 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 27 49 50 27 49 50 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -89.963 90.0035 0.0677 179.9971 -89.9815 89.9993 0.0955 180.0 176.5141 56.0685 -59.9583 56.0675 -64.3781 179.5951 -59.9579 179.5964 63.5697 63.5355 -172.3485 -56.3542 -176.2142 -52.0982 63.8962 -59.9669 64.1491 -179.8565 63.5354 -172.3573 -56.3654 -176.2169 -52.1096 63.8822 -59.9643 64.1431 -179.8651 60.8557 -119.1474 -63.2267 116.7701 -179.89 0.1069 -59.508 60.4413 179.8354 66.1405 -173.9101 -54.516 -176.0103 -56.061 63.3331 60.8433 -119.1519 -63.2317 116.7731 -179.8983 0.1065 60.4392 -59.5035 179.8416 -173.9182 66.1392 -54.5158 -56.0592 -176.0019 63.3432 179.9998 -0.039 0.0029 179.9641 179.9954 0.0541 -0.0077 -179.949 -179.9995 -0.0321 -0.0043 179.9631 179.9985 0.0413 0.0033 -179.9539 -0.001 179.9948 -179.9631 0.0326 0.0053 179.9955 -179.963 0.0273 0.0105 179.9966 179.9528 -0.0611 -0.0033 179.9864 179.9546 -0.0557 179.9703 0.0038 -0.0254 -179.9919 179.9756 -0.0053 -0.0146 -179.9954 -179.9751 -0.0086 0.0389 -179.9946 -179.9765 0.0043 0.0338 -179.9854 -179.1208 -58.3396 60.0029 0.8085 121.5897 -120.0678 -179.1138 60.0134 -58.3371 0.7906 -120.0823 121.5672 59.8601 179.9079 -60.0552 -60.3335 59.7143 179.7512 -179.9014 -59.8536 60.1832 59.8653 179.9089 -60.0499 -179.9017 -59.8581 60.1831 -60.3216 59.7221 179.7632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20834 LenP2D= 61448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.54D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00315 0.00325 0.00410 0.00486 0.00490 0.00520 0.00551 0.00598 0.00609 0.00819 0.00935 0.01349 0.01531 0.01629 0.01717 0.02019 0.02139 0.02154 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02165 0.02171 0.02172 0.02201 0.02223 0.02275 0.03000 0.03274 0.03574 0.03684 0.03849 0.03851 0.04074 0.04515 0.04714 0.04757 0.04821 0.04969 0.05124 0.05297 0.05463 0.05476 0.05511 0.05528 0.05598 0.05642 0.05646 0.05682 0.05683 0.06011 0.06299 0.08313 0.08489 0.08793 0.09474 0.09616 0.12331 0.12926 0.13206 0.13839 0.14855 0.15905 0.15982 0.15984 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16028 0.16037 0.16073 0.16162 0.17333 0.18499 0.18746 0.20169 0.21328 0.21887 0.21999 0.22073 0.22189 0.22967 0.23046 0.23746 0.24047 0.24672 0.24819 0.24971 0.24997 0.24999 0.25000 0.25767 0.25861 0.27782 0.28103 0.28239 0.29111 0.29446 0.30157 0.30415 0.30500 0.30975 0.31077 0.31157 0.33837 0.33851 0.33879 0.33915 0.34036 0.34115 0.34139 0.34159 0.34182 0.34187 0.34195 0.34201 0.34222 0.34225 0.34231 0.34236 0.34245 0.34249 0.34284 0.34289 0.34315 0.34495 0.35013 0.35067 0.35125 0.35191 0.35205 0.35244 0.35307 0.35386 0.36029 0.37400 0.38922 0.41832 0.42581 0.43562 0.44308 0.44562 0.44790 0.46345 0.46472 0.46479 0.46485 0.46574 0.46798 0.49129 0.50083 0.54512 0.90422 0.94414 1.51212 RFO step: Lambda=-8.92572929D-08. 1 2 3 0.00147561 0.00000189 0.00000000 0.00000081 0.00000018 0.00000018 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 R54 R55 R56 R57 R58 R59 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.71998 2.67201 2.71998 2.67201 2.35529 2.35529 2.92557 2.94600 2.09543 2.09269 2.94600 2.09543 2.09268 2.89721 2.93176 2.09812 2.89721 2.93176 2.09812 2.68341 2.67922 2.68341 2.67922 2.09015 2.09041 2.08784 2.09041 2.09015 2.08784 2.66331 2.07056 2.66331 2.07056 2.67243 2.07292 2.67244 2.07292 2.66261 2.06750 2.66261 2.06750 2.65877 2.06832 2.65877 2.06832 2.87242 2.87242 2.90715 2.09101 2.09228 2.90715 2.09228 2.09101 2.08596 2.08653 2.08493 2.08596 2.08653 2.08493 2.09115 2.09113 1.98687 1.91594 1.90901 1.89939 1.89446 1.85335 1.98686 1.91594 1.90900 1.89939 1.89446 1.85335 1.94337 1.93210 1.88184 1.94186 1.88037 1.88143 1.94335 1.93211 1.88184 1.94187 1.88037 1.88143 2.10847 2.11404 2.06054 2.10846 2.11404 2.06054 1.93599 1.93302 1.94108 1.88205 1.87909 1.89043 1.93302 1.93600 1.94108 1.88205 1.89043 1.87909 2.12429 2.09525 2.06326 2.12429 2.09525 2.06327 2.11634 2.08511 2.08168 2.11634 2.08511 2.08168 2.06779 2.09831 2.11619 2.06779 2.09831 2.11618 2.07347 2.11994 2.08973 2.07347 2.11994 2.08973 2.10877 2.04949 2.12347 2.10877 2.04949 2.12348 2.16386 1.90561 2.21364 2.16386 1.90562 2.21364 1.97025 1.87910 1.87947 1.94561 1.94242 1.84065 1.97025 1.87945 1.87912 1.94242 1.94561 1.84065 1.93771 1.92446 1.93880 1.89281 1.87445 1.89398 1.93771 1.92446 1.93880 1.89281 1.87445 1.89398 -1.04692 2.15155 -0.08234 3.07201 -1.04690 2.15154 -0.08173 3.07145 -2.71013 1.43918 -0.58780 1.43919 -0.69468 -2.72166 -0.58779 -2.72166 1.53454 1.13081 -2.98250 -0.92839 -3.00942 -0.83954 1.21456 -0.99958 1.17030 -3.05878 1.13074 -2.98257 -0.92846 -3.00948 -0.83961 1.21451 -0.99964 1.17024 -3.05884 0.99656 -2.12679 -1.16780 1.99203 3.05665 -0.06670 -1.06560 1.02362 3.12676 1.10513 -3.08883 -0.98569 -3.11996 -1.03073 1.07241 0.99656 -2.12675 -1.16780 1.99208 3.05665 -0.06666 1.02363 -1.06559 3.12677 -3.08883 1.10513 -0.98569 -1.03073 -3.11996 1.07241 -3.10013 0.01153 0.02377 3.13542 3.10313 -0.02732 -0.02070 3.13203 -3.10009 0.01155 0.02377 3.13541 3.10309 -0.02736 -0.02070 3.13203 -0.00276 3.09379 -3.11494 -0.01840 -0.00276 3.09376 -3.11493 -0.01841 -0.00313 -3.13429 3.12734 -0.00382 -0.00313 -3.13428 3.12734 -0.00381 -3.10469 -0.02241 0.08244 -3.11847 -3.10472 -0.02241 0.08243 -3.11845 3.10953 0.02533 -0.04231 -3.12652 3.10956 0.02533 -0.04229 -3.12652 -3.11013 -0.95519 1.02190 0.04468 2.19962 -2.10648 -3.10940 1.02265 -0.95444 0.04420 -2.10694 2.19916 1.05814 -3.12684 -1.02646 -1.05953 1.03867 3.13905 -3.10922 -1.01102 1.08936 1.05818 -3.12680 -1.02642 -3.10922 -1.01102 1.08936 -1.05953 1.03868 3.13906 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00010 -0.00010 0.00010 -0.00010 0.00006 0.00006 -0.00006 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 0.00004 0.00000 -0.00005 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00005 -0.00003 -0.00001 0.00004 -0.00008 -0.00002 0.00000 0.00002 0.00004 0.00004 -0.00007 -0.00002 0.00000 0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00007 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0.00002 0.00007 0.00000 -0.00004 -0.00005 0.00002 0.00000 0.00007 0.00000 -0.00005 -0.00004 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00007 -0.00006 -0.00002 0.00007 -0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00009 -0.00009 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00005 0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00030 -0.00042 0.00122 -0.00192 -0.00055 -0.00054 -0.00154 0.00099 -0.00024 -0.00026 -0.00032 -0.00027 -0.00030 -0.00035 -0.00034 -0.00037 -0.00042 0.00016 0.00008 0.00015 0.00018 0.00010 0.00018 0.00028 0.00020 0.00027 0.00035 0.00027 0.00031 0.00036 0.00028 0.00032 0.00043 0.00035 0.00040 -0.00001 0.00015 0.00003 0.00019 -0.00004 0.00012 0.00002 0.00003 0.00001 -0.00007 -0.00006 -0.00008 -0.00001 0.00000 -0.00001 -0.00014 -0.00013 -0.00009 -0.00008 -0.00014 -0.00013 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 -0.00007 -0.00001 -0.00002 -0.00002 0.00010 0.00006 -0.00005 -0.00009 -0.00014 0.00025 0.00001 0.00041 -0.00005 -0.00004 -0.00006 -0.00005 0.00004 0.00036 0.00005 0.00037 0.00011 -0.00005 0.00015 -0.00001 0.00007 0.00002 0.00006 0.00001 -0.00003 0.00017 -0.00043 -0.00023 -0.00006 0.00009 -0.00038 -0.00022 -0.00026 -0.00013 -0.00009 0.00003 -0.00006 -0.00008 -0.00002 -0.00003 0.00022 0.00009 0.00002 -0.00010 0.00006 0.00007 -0.00009 -0.00008 0.00252 0.00256 0.00262 -0.00074 -0.00070 -0.00064 -0.00051 -0.00046 -0.00053 0.00211 0.00215 0.00209 0.00077 0.00077 0.00074 0.00067 0.00066 0.00064 0.00064 0.00063 0.00061 0.00068 0.00067 0.00065 0.00067 0.00066 0.00064 0.00070 0.00069 0.00067 2.72001 2.67203 2.72002 2.67204 2.35524 2.35524 2.92570 2.94599 2.09541 2.09267 2.94600 2.09541 2.09267 2.89722 2.93170 2.09811 2.89723 2.93170 2.09811 2.68338 2.67921 2.68338 2.67921 2.09015 2.09041 2.08786 2.09041 2.09015 2.08786 2.66335 2.07055 2.66335 2.07055 2.67246 2.07291 2.67246 2.07291 2.66255 2.06753 2.66255 2.06753 2.65875 2.06831 2.65875 2.06831 2.87246 2.87246 2.90713 2.09100 2.09227 2.90713 2.09228 2.09099 2.08596 2.08655 2.08493 2.08596 2.08655 2.08494 2.09091 2.09096 1.98683 1.91595 1.90895 1.89943 1.89443 1.85343 1.98687 1.91594 1.90895 1.89941 1.89442 1.85342 1.94331 1.93213 1.88182 1.94182 1.88041 1.88149 1.94335 1.93211 1.88182 1.94181 1.88041 1.88147 2.10847 2.11399 2.06058 2.10848 2.11399 2.06058 1.93600 1.93303 1.94115 1.88205 1.87905 1.89038 1.93303 1.93600 1.94115 1.88205 1.89038 1.87905 2.12424 2.09530 2.06327 2.12425 2.09530 2.06327 2.11632 2.08518 2.08163 2.11632 2.08518 2.08163 2.06781 2.09828 2.11619 2.06781 2.09828 2.11619 2.07345 2.11991 2.08978 2.07345 2.11991 2.08977 2.10873 2.04951 2.12350 2.10874 2.04950 2.12350 2.16384 1.90562 2.21368 2.16383 1.90560 2.21366 1.97024 1.87919 1.87939 1.94559 1.94239 1.84070 1.97024 1.87947 1.87911 1.94238 1.94561 1.84070 1.93776 1.92447 1.93879 1.89278 1.87445 1.89396 1.93775 1.92447 1.93880 1.89278 1.87446 1.89396 -1.04722 2.15113 -0.08112 3.07009 -1.04745 2.15100 -0.08327 3.07243 -2.71036 1.43892 -0.58812 1.43892 -0.69498 -2.72202 -0.58813 -2.72203 1.53411 1.13097 -2.98242 -0.92824 -3.00923 -0.83944 1.21474 -0.99930 1.17050 -3.05851 1.13109 -2.98231 -0.92815 -3.00912 -0.83933 1.21483 -0.99920 1.17059 -3.05844 0.99655 -2.12664 -1.16777 1.99222 3.05661 -0.06658 -1.06559 1.02365 3.12678 1.10506 -3.08889 -0.98576 -3.11997 -1.03074 1.07239 0.99642 -2.12687 -1.16789 1.99200 3.05651 -0.06679 1.02363 -1.06561 3.12676 -3.08889 1.10506 -0.98576 -1.03074 -3.11998 1.07239 -3.10003 0.01158 0.02372 3.13533 3.10299 -0.02706 -0.02070 3.13244 -3.10014 0.01151 0.02371 3.13536 3.10313 -0.02700 -0.02065 3.13240 -0.00265 3.09373 -3.11479 -0.01841 -0.00269 3.09379 -3.11487 -0.01839 -0.00316 -3.13412 3.12691 -0.00404 -0.00319 -3.13419 3.12696 -0.00404 -3.10494 -0.02254 0.08234 -3.11844 -3.10478 -0.02249 0.08241 -3.11848 3.10975 0.02542 -0.04229 -3.12662 3.10962 0.02540 -0.04238 -3.12660 -3.10761 -0.95264 1.02451 0.04394 2.19891 -2.10712 -3.10991 1.02219 -0.95497 0.04630 -2.10479 2.20124 1.05891 -3.12608 -1.02572 -1.05886 1.03934 3.13969 -3.10858 -1.01038 1.08997 1.05885 -3.12614 -1.02578 -3.10855 -1.01035 1.09001 -1.05883 1.03937 3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.009516 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.957577e-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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 22 24 23 24 6 7 29 30 8 31 32 9 11 33 10 12 34 13 15 14 16 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 25 26 27 49 50 28 51 52 53 54 55 56 57 58 1.4394 1.414 1.4394 1.414 1.2464 1.2464 1.5481 1.559 1.1089 1.1074 1.559 1.1089 1.1074 1.5331 1.5514 1.1103 1.5331 1.5514 1.1103 1.42 1.4178 1.42 1.4178 1.1061 1.1062 1.1048 1.1062 1.1061 1.1048 1.4094 1.0957 1.4094 1.0957 1.4142 1.0969 1.4142 1.0969 1.409 1.0941 1.409 1.0941 1.407 1.0945 1.407 1.0945 1.52 1.52 1.5384 1.1065 1.1072 1.5384 1.1072 1.1065 1.1038 1.1041 1.1033 1.1038 1.1041 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 21 22 6 6 6 7 7 29 5 5 5 8 8 31 5 5 5 9 9 11 6 6 6 10 10 12 7 7 13 8 8 14 7 7 7 35 35 36 8 8 8 38 38 39 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 3 2 2 4 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 7 29 30 29 30 30 8 31 32 31 32 32 9 11 33 11 33 33 10 12 34 12 34 34 13 15 15 14 16 16 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 21 47 47 22 48 48 17 19 19 18 20 20 3 25 25 4 26 26 27 49 50 49 50 50 28 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 119.814 119.813 113.8391 109.7751 109.3779 108.8268 108.5445 106.189 113.8389 109.7755 109.3775 108.827 108.5444 106.1891 111.3469 110.7013 107.8214 111.2606 107.7373 107.7978 111.346 110.7016 107.8215 111.2608 107.7374 107.7981 120.8063 121.1258 118.06 120.806 121.1258 118.0602 110.9243 110.7538 111.2157 107.8336 107.6639 108.3138 110.7538 110.9244 111.2157 107.8335 108.3138 107.6639 121.7131 120.0491 118.2164 121.7129 120.0491 118.2165 121.2573 119.468 119.2716 121.2573 119.4681 119.2716 118.4758 120.224 121.2485 118.4759 120.2241 121.2483 118.801 121.4635 119.7329 118.8009 121.4634 119.733 120.8237 117.4272 121.6661 120.8237 117.4272 121.6662 123.9799 109.1835 126.832 123.98 109.1837 126.8325 112.8869 107.6643 107.686 111.4753 111.2926 105.4616 112.8867 107.6843 107.6658 111.2926 111.4755 105.4616 111.0225 110.2632 111.0851 108.4501 107.3981 108.5169 111.0227 110.2632 111.0849 108.45 107.3981 108.517 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 23 23 21 21 24 24 22 22 7 7 7 29 29 29 30 30 30 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 11 11 33 33 5 5 5 9 9 9 33 33 33 6 6 12 12 34 34 6 6 6 10 10 10 34 34 34 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 3 3 3 2 2 2 4 4 4 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 21 23 23 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 17 19 3 25 18 20 4 26 8 31 32 8 31 32 8 31 32 9 11 33 9 11 33 9 11 33 10 12 34 10 12 34 10 12 34 13 15 13 15 13 15 35 36 37 35 36 37 35 36 37 14 16 14 16 14 16 38 39 40 38 39 40 38 39 40 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 27 49 50 27 49 50 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -59.9841 123.2748 -4.7176 176.0133 -59.983 123.274 -4.6827 175.981 -155.2789 82.4592 -33.6784 82.4597 -39.8022 -155.9399 -33.6778 -155.9397 87.9226 64.7908 -170.8844 -53.193 -172.4268 -48.1021 69.5893 -57.2715 67.0533 -175.2553 64.7866 -170.8888 -53.1968 -172.4304 -48.1059 69.5861 -57.2749 67.0497 -175.2584 57.0985 -121.8562 -66.9103 114.135 175.133 -3.8217 -61.0546 58.6492 179.1504 63.3194 -176.9768 -56.4756 -178.7604 -59.0567 61.4445 57.0987 -121.8536 -66.9099 114.1378 175.1329 -3.8194 58.6497 -61.054 179.1509 -176.9771 63.3191 -56.476 -59.0566 -178.7603 61.4446 -177.6243 0.6604 1.3617 179.6464 177.7964 -1.5653 -1.1863 179.4521 -177.622 0.6619 1.3617 179.6455 177.7939 -1.5675 -1.1863 179.4523 -0.1579 177.2611 -178.4729 -1.054 -0.1579 177.2595 -178.4721 -1.0547 -0.1795 -179.5815 179.1833 -0.2187 -0.1795 -179.5813 179.1832 -0.2186 -177.8854 -1.284 4.7233 -178.6754 -177.8872 -1.284 4.723 -178.6738 178.163 1.4511 -2.4244 -179.1363 178.1648 1.4511 -2.4228 -179.1366 -178.1973 -54.7285 58.5505 2.56 126.0287 -120.6923 -178.1553 58.5937 -54.6853 2.5323 -120.7187 126.0023 60.6269 -179.1549 -58.812 -60.7066 59.5116 179.8545 -178.1451 -57.9269 62.416 60.6292 -179.1527 -58.8098 -178.1451 -57.9269 62.4159 -60.7064 59.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 352.25439999999975 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0.00727 0.00483 -0.06412 -0.06850 0.03421 -0.02404 0.00475 -0.01164 -0.01998 -0.03259 0.03740 -0.02898 0.01983 0.00886 -0.02812 0.04213 0.02274 0.03901 0.00404 0.03211 -0.05959 -0.01159 0.08993 0.15101 0.13262 0.05824 -0.05407 0.01477 0.12855 -0.12337 -0.02699 0.02269 0.04516 -0.04852 0.06597 0.18274 -0.26137 0.29607 -0.18242 0.25717 0.23877 0.08274 -0.09417 0.65187 0.64922 0.12245 0.10149 -0.16785 0.32411 0.34766 -0.30920 0.19663 0.10754 0.01605 0.02669 0.07335 0.00432 -0.15593 0.16420 0.28689 0.40104 -0.29448 -0.02363 -0.03586 0.07552 -0.08707 0.23698 -0.22407 0.01342 0.00012 -0.02976 -0.03160 0.00796 0.00911 -0.00425 -0.02197 0.01884 -0.00749 -0.00807 0.00351 0.00385 0.00613 0.00979 0.00245 -0.00370 0.01184 -0.01235 0.00487 0.00081 0.00095 0.00038 -0.00082 -0.00460 -0.00387 -0.00075 -0.00036 -0.00071 0.00092 0.00048 0.00066 0.00048 0.00016 -0.00027 -0.00091 0.00081 0.00006 0.00006 0.00000 -0.00013 -0.00015 0.00000 0.00045 0.00000 -0.00001 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00025 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00017 0.00001 0.00380 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00134 0.00000 0.00171 0.00007 0.00084 0.00088 -0.00085 0.00056 0.00067 0.00158 0.00060 0.00050 0.00423 0.00473 0.00283 -0.01054 0.01127 -0.00806 0.00645 0.00081 0.01505 0.01521 -0.01099 0.01017 -0.00423 -0.00350 -0.00524 0.00995 -0.01224 -0.01351 -0.01437 0.01025 -0.02861 0.03008 0.00481 0.00268 0.00074 0.00973 -0.01975 0.00235 0.00322 0.02167 -0.01256 0.04091 0.02346 -0.02026 0.02990 0.01938 0.01686 -0.02096 0.02255 -0.04150 -0.04201 0.05435 -0.06340 0.04976 -0.03924 -0.05059 -0.10037 -0.08150 -0.01771 0.00326 -0.00136 -0.00227 0.00254 -0.00316 -0.00217 -0.01505 0.01315 0.00316 0.00266 -0.00265 0.00266 0.00240 0.00242 0.05163 -0.05492 -0.01804 0.02074 0.01992 -0.01493 -0.24760 0.25188 0.26340 0.27700 -0.25827 -0.31493 -0.25032 0.30190 -0.21958 0.23724 -0.00261 -0.03323 -0.11182 0.02598 0.14737 0.14127 -0.06885 -0.07285 0.13635 0.18961 0.00922 0.04375 -0.04731 -0.13174 0.37535 -0.16030 -0.71303 -0.87520 0.71761 0.04683 -0.41265 0.34357 0.36944 -0.34516 -0.48942 0.87028 -0.85584 -1.04631 0.16288 0.20115 0.32908 0.15656 -0.11356 -0.00042 0.00354 -0.07339 -0.00958 -0.06991 0.06851 -0.14649 -0.10314 0.05403 0.00329 0.10370 -0.09546 0.03933 -0.07900 0.07869 -0.04894 0.02593 0.01947 0.02457 0.04705 0.15829 0.04552 -0.16497 0.03207 0.01580 -0.24756 -0.17583 0.19422 -0.25462 0.12455 -0.02913 -0.08073 -0.15026 -0.19087 -0.14035 -0.07784 -0.12936 -0.07193 -0.01551 0.04134 0.09742 0.31802 -0.10416 -0.04202 0.28457 -0.01483 0.04748 0.12400 0.10386 -0.28596 -0.08594 0.25554 -0.24465 0.14577 -0.08278 -0.25546 0.41072 -0.24965 -0.00388 -0.07890 -0.10271 -0.09269 0.07651 -0.04413 -0.02461 -0.13549 0.02818 -0.02676 0.30680 -0.26022 -0.08184 0.11517 0.19420 -0.16043 0.20190 -0.23845 0.13027 -0.03223 -0.01611 -0.08438 0.04906 0.03210 -0.02918 -0.14559 -0.11632 0.01081 0.00506 0.06887 0.17344 0.17633 0.02888 0.10012 -0.07980 0.02226 0.08096 -0.14717 0.13853 0.01493 0.22520 0.26095 0.30518 0.04553 0.34731 -0.40496 -0.93779 -0.85196 -0.02401 0.05181 -0.07868 -0.34842 0.37438 0.00048 -0.22560 -0.23958 0.19104 -0.01088 -0.26666 0.33472 -0.25174 0.08036 -0.40999 -0.38547 -0.19615 0.18618 -1.19383 -1.19909 -0.22838 -0.17694 0.25414 -0.74604 -0.79162 0.52402 -0.28940 -0.23628 0.06800 -0.04892 -0.01022 -0.02577 0.03997 -0.06794 -0.29202 -0.40579 0.29742 -0.00001 0.05377 -0.09468 0.04663 0.11575 -0.11419 -0.09689 0.04270 0.02440 0.09583 -0.01736 -0.00677 0.05302 0.14294 -0.12835 0.07204 0.07187 -0.01056 -0.01282 -0.01984 -0.03155 -0.01292 0.02121 -0.07892 0.08376 -0.03404 -0.00793 -0.00610 -0.00540 0.01096 0.07875 0.06623 0.01084 0.00179 0.00488 -0.00568 -0.00137 -0.00625 -0.00511 0.00171 -0.00115 0.00627 -0.00578 0.00551 0.00559 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.0001 0.1528 0.0005 0.1528 -148.4359 -142.5317 -175.8882 0.0033 -7.2585 0.0010 7.1827 13.0869 -20.2696 0.0033 -7.2585 0.0010 0.0025 38.0312 -0.0056 0.0126 62.6992 -0.0022 0.0021 -2.0362 -0.0039 -11.4466 -10771.1632 -5741.3992 -2544.8996 0.1073 -341.7680 0.0506 -0.0172 84.2891 0.0016 -2516.8211 -2503.6427 -1452.0432 0.0037 -31.6592 0.0209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:27,28,11,12,25,26,5,6,13,15,14,16,17,19,18,20,7,8,9,10,21,22,23,24,3,4,1,2/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)(25,26)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1964566 0.1337620 0.0998999 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= 312 314 315 316 317 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 22183 LenP2D= 66427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.84D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 323 325 325 325 325 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1231.14865982478 -1231.07680846556 0.071851359219 -1231.53376155172 -0.456953086159 -1231.44998987018 0.083771681534 -1231.76881414157 -0.318824271393 -1231.83211669465 -0.063302553071 -1231.83350359971 -0.001386905068 -1231.83409061220 -0.000587012487 -1231.83412743756 -0.000036825355 -1231.83426176827 -0.000134330718 -1231.83427093123 -0.000009162960 -1231.83426721698 0.000003714258 -1231.83427202690 -0.000004809923 -1231.83427226404 -0.000000237140 -1231.83427226878 -0.000000004743 -1231.83427226898 -0.000000000194 -1231.83427226901 -0.000000000040 -1231.83427227 17 1.227286316641e+03 -7.915227628639e+03 2.934137720770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 498073600 MDV= 497836635 LenX= 497836635 LenY= 497720594 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. -3.70633662e-05 6.01121842e-02 2.02325200e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 0.022414063 0.032872790 -0.008080358 -0.022431570 0.032852778 0.008140491 -0.021432127 -0.015141027 -0.016453479 0.021500502 -0.015195082 0.016546027 0.005411443 0.000146274 -0.006047340 -0.005323144 0.000126193 0.006036208 -0.004037889 0.000390076 0.003480913 0.004066890 0.000424030 -0.003568734 -0.013732781 -0.021729699 0.000564206 0.013731875 -0.021787076 -0.000533051 0.000847071 -0.003083507 0.004546766 -0.000792377 -0.002992958 -0.004503371 -0.002065657 0.008577358 0.002759568 0.001990552 0.008782004 -0.002760945 0.006147900 -0.000483204 -0.001968851 -0.006168366 -0.000581293 0.001963367 -0.006148938 0.008529162 0.004831669 0.006269784 0.008389306 -0.004854253 0.011217573 -0.002224850 -0.004203030 -0.011217495 -0.002163712 0.004213606 -0.021327086 -0.037249579 0.013303973 0.021404178 -0.037175721 -0.013387630 0.024619882 0.025965407 0.006645229 -0.024736484 0.026097922 -0.006788014 -0.002371810 -0.000564470 -0.002627176 0.002490939 -0.000573855 0.002645244 -0.001124651 0.002574680 -0.006242554 0.001149468 0.002590768 0.006215722 -0.003875972 -0.006074260 0.003257948 -0.003267435 0.006162893 0.002022454 0.003832292 -0.006001351 -0.003238017 0.003242677 0.006114414 -0.002012192 0.004299794 -0.004605977 -0.004175179 -0.004327744 -0.004620585 0.004181710 -0.003389317 0.005358993 0.001957860 -0.004001422 -0.005805221 0.001576108 0.005081518 0.000296073 0.003517055 0.004020692 -0.005859604 -0.001582470 0.003355783 0.005324007 -0.001919115 -0.005134974 0.000288529 -0.003540113 -0.005786131 -0.000748692 0.002186537 0.005779609 -0.000757930 -0.002181216 0.000587770 -0.006260730 -0.001078413 -0.000565929 -0.006240489 0.001070833 -0.000251263 0.006706465 0.000589468 0.000221912 0.006665706 -0.000573157 0.005880094 0.002008455 -0.002768532 -0.005943735 0.001977313 0.002802238 0.002751476 0.001575613 0.008600309 0.006330822 -0.001245145 0.006418823 -0.006401094 -0.001261072 -0.006429705 -0.002759354 0.001545900 -0.008568390 -0.005063187 0.001519580 -0.001765641 0.004033148 0.005269191 -0.000436975 0.000160419 -0.002738542 -0.004771518 0.005023855 0.001505049 0.001769408 -0.004026390 0.005257585 0.000442595 -0.000159657 -0.002728886 0.004773080 0.037249579 0.009571760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.86223410268 -1231.86252435388 -0.000290251203 -1231.86252585630 -0.000001502412 -1231.86268298301 -0.000157126710 -1231.86268151898 0.000001464027 -1231.86268320588 -0.000001686898 -1231.86269307702 -0.000009871144 -1231.86269358033 -0.000000503307 -1231.86269358177 -0.000000001439 -1231.86269358268 -0.000000000915 -1231.86269358275 -0.000000000066 -1231.86269358281 -0.000000000058 -1231.86269358 12 1.225622677998e+03 -8.199122190861e+03 3.077465066624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 498073600 MDV= 497836635 LenX= 497836635 LenY= 497720594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.807105 -18.807101 -18.764453 -18.764447 -10.031911 -10.031907 -9.958165 -9.958162 -9.916815 -9.916812 -9.905494 -9.905491 -9.904804 -9.904800 -9.902809 -9.902808 -9.901855 -9.901852 -9.896768 -9.896761 -9.896446 -9.896441 -9.891082 -9.891078 -9.884933 -9.884853 -9.879341 -9.879337 -1.009140 -1.008975 -0.938560 -0.938441 -0.778985 -0.776024 -0.736891 -0.723463 -0.715316 -0.708075 -0.673434 -0.671700 -0.668191 -0.657536 -0.635292 -0.605540 -0.605283 -0.571086 -0.555725 -0.551966 -0.551781 -0.547135 -0.512038 -0.507532 -0.497400 -0.494956 -0.450287 -0.448790 -0.442219 -0.436910 -0.427771 -0.426726 -0.414506 -0.408709 -0.407041 -0.403929 -0.393434 -0.390852 -0.377743 -0.375335 -0.375012 -0.373285 -0.369664 -0.364322 -0.361528 -0.358414 -0.357603 -0.348160 -0.346564 -0.335782 -0.331856 -0.330643 -0.328945 -0.323340 -0.321343 -0.315698 -0.310000 -0.307302 -0.306544 -0.304292 -0.303776 -0.294251 -0.283421 -0.281657 -0.273438 -0.273230 -0.269178 -0.264416 -0.261523 -0.234977 -0.232595 -0.223576 -0.214912 -0.204647 -0.203727 -0.052273 -0.050907 -0.037330 -0.029106 -0.025169 -0.023030 0.066519 0.069979 0.076798 0.087720 0.093926 0.097298 0.098451 0.100160 0.105509 0.106688 0.108393 0.111346 0.118310 0.123319 0.128932 0.130954 0.137747 0.143960 0.149615 0.149659 0.154097 0.159828 0.161412 0.162811 0.163831 0.165052 0.165920 0.169108 0.170402 0.172933 0.175587 0.178741 0.182875 0.184835 0.186074 0.191194 0.191370 0.193797 0.195235 0.197545 0.199349 0.203763 0.211456 0.217378 0.218078 0.226766 0.232740 0.235722 0.247443 0.248345 0.251238 0.254383 0.258079 0.259302 0.268833 0.274820 0.275069 0.278841 0.280803 0.286480 0.291700 0.292665 0.298949 0.299224 0.315259 0.317351 0.318591 0.320514 0.325901 0.328615 0.334567 0.337915 0.342159 0.342468 0.347080 0.351824 0.359857 0.373430 0.375670 0.378675 0.380806 0.385724 0.386635 0.387734 0.393285 0.395427 0.401661 0.404990 0.409288 0.412660 0.414611 0.424112 0.425645 0.436583 0.443543 0.447817 0.448910 0.457432 0.462464 0.468620 0.470277 0.475813 0.477332 0.492853 0.494103 0.502322 0.510497 0.511495 0.518264 0.527931 0.529800 0.535989 0.561312 0.569764 0.574061 0.588814 0.602801 0.603395 0.623623 0.630131 0.632367 0.639930 0.645405 0.652750 0.669290 0.679513 0.680297 0.693538 0.707888 0.716956 0.724634 0.730594 0.744049 0.761030 0.762520 0.775227 0.785858 0.786643 0.809351 0.834897 0.856851 0.859042 0.860363 0.882060 0.882344 0.892634 0.899786 0.905027 0.905465 0.912499 0.930659 0.941594 0.952248 0.959156 0.971215 0.991592 0.994456 1.006960 1.011043 1.012341 1.023156 1.033199 1.040641 1.053939 1.055533 1.067874 1.068468 1.072942 1.087379 1.090874 1.094022 1.096999 1.106683 1.122659 1.124166 1.127072 1.132111 1.156098 1.168106 1.179307 1.182653 1.201324 1.206462 1.227985 1.233735 1.248593 1.266982 1.281473 1.324515 1.326649 1.356336 1.372742 1.376675 1.426148 1.440399 1.463353 1.516052 1.565656 1.570831 1.686888 1.753180 1.755263 1.757551 22.325284 22.344061 22.379439 22.380958 22.513100 22.531367 22.560746 22.569183 22.570120 22.591833 22.613670 22.613719 22.633464 22.643091 22.645328 22.657397 22.666792 22.689882 22.703662 22.709709 22.729248 22.733293 22.802696 22.803266 41.527745 41.540927 41.548317 41.564292 29.115104 29.115104 29.116267 29.116486 15.957911 15.957925 15.956692 15.956702 15.956428 15.956432 15.955180 15.955210 15.954431 15.954469 15.958251 15.958257 15.954912 15.954925 15.953308 15.953713 15.953772 15.953770 15.957546 15.957741 15.958118 15.956662 15.956601 15.956962 2.503469 2.506025 2.812629 2.812804 1.490728 1.526675 1.427470 1.506172 1.460103 1.446440 1.601175 1.616955 1.658529 1.629299 1.406750 1.589820 1.595651 1.456475 1.581748 1.426698 1.418042 1.579099 1.709083 1.563077 1.313657 1.272899 1.510084 1.490513 1.149413 1.280647 1.152505 1.224586 1.735467 1.449996 1.602842 1.614999 1.216516 1.296165 1.312860 1.198811 1.326583 1.158897 1.218670 1.284273 1.390940 1.273309 1.461160 1.361049 1.364282 1.209315 1.296181 1.315321 1.140540 1.261278 1.376871 1.289470 1.491153 1.239032 1.230295 1.518453 1.343466 1.468698 1.421682 1.427622 1.590345 1.271935 1.542201 2.110401 1.773866 1.972582 2.381968 1.532726 1.208267 1.497999 1.504755 2.074519 2.130750 1.355880 1.452367 1.750468 1.665410 1.966338 2.125357 1.208166 1.204139 1.543915 1.387961 1.542430 1.255713 1.174951 1.140608 1.129156 1.043783 1.362414 1.172151 1.711287 1.509503 1.201970 1.214862 1.339598 1.074511 1.208416 1.174043 1.061796 1.041429 1.188211 1.016150 1.237801 1.347664 1.307363 1.823051 1.213697 1.313287 1.307611 1.268178 1.297474 1.128144 1.035253 1.554251 1.044471 1.349720 1.262686 1.419826 1.419581 1.261672 1.455660 1.252967 1.620822 1.705151 1.591214 1.624286 1.455749 1.339626 1.248202 1.420192 1.369177 1.365358 1.683741 1.323110 1.477161 1.378521 1.556855 1.450792 1.692779 1.430103 1.318154 1.394175 1.374905 1.471384 1.451901 1.353942 1.467871 1.491838 1.319523 1.585931 1.690636 1.611567 1.570104 1.907251 2.186356 2.442188 2.395259 2.350609 1.924667 2.082198 1.744441 1.902301 2.170961 1.988645 1.842316 1.939877 1.549444 1.662189 2.014003 2.039776 2.333754 2.136513 1.847349 1.945528 2.377524 1.767082 2.275143 2.096688 1.859308 1.983027 1.927648 2.799042 3.271071 1.959575 2.030241 2.024901 2.059270 2.373066 1.943278 2.150097 2.029439 2.203120 2.399577 2.482882 2.373328 2.997121 2.962757 2.186406 2.542748 2.465983 2.084225 2.649358 2.046879 2.152173 2.007671 2.298178 2.487025 2.076714 2.194553 2.325534 2.502643 2.383048 2.369093 2.337064 2.569551 2.482339 2.579759 2.719938 2.794623 2.646586 2.974139 2.850865 2.975219 2.758439 2.837090 2.892208 2.851430 2.787700 3.005428 2.834781 2.974702 2.898020 2.926788 2.881384 2.980778 3.039856 2.897235 2.814902 2.883939 2.914221 2.909507 2.604717 2.590793 2.822767 2.649694 2.722612 2.651784 2.706532 2.824894 2.646666 2.763222 2.790001 2.651361 2.797587 2.677579 2.923336 2.751379 2.654431 2.656788 2.696930 2.834658 2.971004 2.845132 2.707187 2.840863 2.784622 2.828569 2.853400 2.913225 2.881624 2.970764 2.884140 2.949794 3.086660 3.132728 4.973234 5.402992 5.065117 5.414310 57.406117 57.404138 57.406058 57.406354 57.413219 57.408973 57.404274 57.404240 57.408500 57.408461 57.404199 57.408797 57.399030 57.379578 57.378495 57.398260 57.397433 57.396623 57.370709 57.388855 57.397951 57.396329 57.384886 57.386356 105.846953 105.846633 105.841371 105.840582 1.225622677998D+03 PT23400.600S Mon Jan 8 16:02:44 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85935 0.94423 0.89706 1.22807 1.12243 1.11869 0.40608 0.27251 0.29186 1.13228 0.85935 0.94425 0.89709 1.22811 1.12241 1.11862 0.40610 0.27251 0.29186 1.13251 0.85915 0.97805 0.84453 1.06315 1.19398 1.13328 0.29729 0.37613 0.31364 1.13251 0.85915 0.97806 0.84447 1.06318 1.19397 1.13333 0.29724 0.37609 0.31360 1.17427 0.81414 0.72392 0.63694 0.87273 0.92932 0.86895 0.11661 0.20772 0.06379 1.17427 0.81414 0.72391 0.63699 0.87271 0.92926 0.86895 0.11659 0.20772 0.06378 1.17427 0.81401 0.72156 0.60660 0.88190 0.88723 0.87339 0.10018 0.13485 0.03329 1.17427 0.81401 0.72156 0.60661 0.88191 0.88724 0.87337 0.10014 0.13485 0.03333 1.17437 0.81390 0.75694 0.38498 0.89625 0.91599 0.79014 -0.18671 -0.23874 0.10799 1.17437 0.81390 0.75694 0.38493 0.89627 0.91601 0.79015 -0.18678 -0.23876 0.10797 1.17423 0.81425 0.72608 0.69623 0.92524 0.92511 0.87027 0.24474 0.22790 0.14210 1.17423 0.81425 0.72608 0.69623 0.92526 0.92511 0.87025 0.24475 0.22792 0.14212 1.17432 0.81398 0.75053 0.54203 0.91790 0.92308 0.80161 0.20659 0.03264 0.23430 1.17432 0.81398 0.75052 0.54215 0.91788 0.92305 0.80158 0.20664 0.03264 0.23433 1.17435 0.81400 0.75173 0.54118 0.90055 0.93699 0.79962 0.11218 0.21468 0.22176 1.17435 0.81400 0.75173 0.54116 0.90058 0.93699 0.79962 0.11214 0.21466 0.22173 1.17433 0.81400 0.75111 0.54198 0.88953 0.95031 0.80070 0.07353 0.18530 0.20682 1.17433 0.81400 0.75111 0.54212 0.88950 0.95023 0.80065 0.07354 0.18532 0.20684 1.17434 0.81402 0.75180 0.52818 0.91878 0.91737 0.80386 0.20709 0.02023 0.22635 1.17434 0.81402 0.75181 0.52807 0.91885 0.91741 0.80389 0.20708 0.02022 0.22637 1.17430 0.81397 0.77098 0.29458 0.88207 0.83580 0.87061 -0.05949 -0.09359 0.13781 1.17430 0.81397 0.77098 0.29457 0.88207 0.83584 0.87060 -0.05950 -0.09360 0.13782 1.17466 0.81397 0.80936 0.24948 0.81638 0.84516 0.77836 0.11609 0.10129 0.07677 1.17466 0.81397 0.80935 0.24956 0.81637 0.84514 0.77836 0.11608 0.10129 0.07678 1.17419 0.81421 0.72826 0.61865 0.91246 0.87933 0.91645 0.18691 0.13780 0.11783 1.17419 0.81421 0.72826 0.61868 0.91249 0.87927 0.91641 0.18692 0.13782 0.11783 1.17420 0.81439 0.72598 0.67092 0.93494 0.91650 0.87742 0.21515 0.20029 0.13247 1.17420 0.81439 0.72597 0.67095 0.93491 0.91649 0.87740 0.21515 0.20029 0.13246 0.51853 0.29341 0.51867 0.25077 0.51848 0.29352 0.51864 0.25084 0.52267 0.26964 0.52269 0.26959 0.51565 0.26496 0.51575 0.26912 0.51464 0.25710 0.51578 0.26906 0.51561 0.26501 0.51468 0.25703 0.51949 0.23189 0.51948 0.23189 0.52062 0.23557 0.52060 0.23562 0.51714 0.23845 0.51711 0.23850 0.51742 0.24162 0.51746 0.24152 0.51136 0.24454 0.51137 0.24488 0.51142 0.24480 0.51134 0.24457 0.51273 0.25836 0.51474 0.26684 0.51263 0.25773 0.51270 0.25841 0.51473 0.26685 0.51263 0.25775 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 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H -0.272568 -0.272573 -0.191703 -0.191586 -0.408389 -0.408332 -0.227275 -0.227289 0.584903 0.584993 -0.746154 -0.746210 -0.396978 -0.397101 -0.467027 -0.466954 -0.387615 -0.387650 -0.362014 -0.362051 0.372973 0.372952 0.218493 0.218438 -0.486085 -0.486087 -0.662260 -0.662229 0.188057 0.230553 0.188000 0.230519 0.207684 0.207724 0.219391 0.215124 0.228253 0.215157 0.219373 0.228288 0.248625 0.248633 0.243812 0.243782 0.244413 0.244390 0.240968 0.241015 0.244098 0.243756 0.243780 0.244085 0.228916 0.218420 0.229633 0.228891 0.218419 0.229618 0.00000 -10.03191 -9.95816 -9.95816 -9.91681 -9.91681 -9.90549 -9.90549 -9.90480 -9.90480 -9.90281 -9.90281 -9.90185 -9.90185 -9.89677 -9.89676 -9.89645 -9.89644 -9.89108 -9.89108 -9.88493 -9.88485 -9.87934 -9.87934 -1.00914 -1.00897 -0.93856 -0.93844 -0.77899 -0.77602 -0.73689 -0.72346 -0.71532 -0.70808 -0.67343 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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0.75202 0.57097 0.90097 0.95191 0.77245 0.06174 0.16872 0.19985 1.17436 0.81407 0.74997 0.55298 0.91955 0.90935 0.79449 0.18587 0.04713 0.23992 1.17436 0.81407 0.74997 0.55298 0.91954 0.90934 0.79450 0.18588 0.04713 0.23991 1.17445 0.81400 0.77005 0.34354 0.92884 0.75429 0.84761 -0.08028 -0.10384 0.17535 1.17445 0.81400 0.77005 0.34354 0.92883 0.75431 0.84760 -0.08028 -0.10385 0.17535 1.17471 0.81398 0.81145 0.25974 0.80064 0.86953 0.74436 0.08939 0.07551 0.11333 1.17471 0.81398 0.81145 0.25973 0.80067 0.86954 0.74432 0.08931 0.07550 0.11341 1.17424 0.81422 0.72633 0.63803 0.91287 0.84811 0.92577 0.17251 0.09512 0.16977 1.17424 0.81422 0.72634 0.63802 0.91289 0.84806 0.92580 0.17248 0.09508 0.16983 1.17423 0.81441 0.72504 0.68204 0.91413 0.89255 0.90256 0.18965 0.17989 0.18513 1.17423 0.81441 0.72504 0.68204 0.91410 0.89253 0.90261 0.18961 0.17986 0.18519 0.51451 0.28718 0.51479 0.26825 0.51451 0.28718 0.51479 0.26825 0.51767 0.27900 0.51767 0.27900 0.51127 0.27219 0.51124 0.27740 0.51081 0.26243 0.51124 0.27740 0.51127 0.27219 0.51081 0.26243 0.51577 0.24349 0.51577 0.24348 0.51626 0.24861 0.51626 0.24861 0.50672 0.18375 0.50672 0.18376 0.51248 0.24124 0.51248 0.24123 0.50605 0.24700 0.50615 0.24942 0.50616 0.24944 0.50605 0.24698 0.50929 0.26657 0.51057 0.27273 0.50897 0.26033 0.50928 0.26657 0.51057 0.27273 0.50897 0.26033 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 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H -0.303848 -0.303845 -0.225691 -0.225688 -0.412415 -0.412420 -0.229661 -0.229658 0.561864 0.561856 -0.727731 -0.727732 -0.405053 -0.405033 -0.457517 -0.457513 -0.366913 -0.366928 -0.387676 -0.387680 0.375999 0.376003 0.247376 0.247369 -0.476975 -0.476959 -0.659624 -0.659626 0.198304 0.216959 0.198308 0.216955 0.203332 0.203333 0.216546 0.211358 0.226759 0.211360 0.216547 0.226759 0.240737 0.240742 0.235129 0.235129 0.309538 0.309526 0.246278 0.246283 0.246946 0.244429 0.244407 0.246974 0.224140 0.216697 0.230700 0.224146 0.216698 0.230698 0.00000 -1.08876474e-04 9.58874617e-02 7.89518248e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.2437 0.0002 0.2437 -154.9670 -139.2104 -173.7068 -0.0002 -8.0417 0.0017 0.9944 16.7510 -17.7454 -0.0002 -8.0417 0.0017 0.0282 60.2342 -0.0182 0.0032 24.2347 -0.0021 0.0004 -3.8090 -0.0032 -14.5011 -4790.5062 -8145.7324 -2215.8756 -0.1140 -482.4398 -0.1420 -0.0225 -382.9437 -0.0405 -2035.9487 -1256.1527 -1830.7806 -0.0167 -146.2688 -0.0648 0 -1231.8626936 6.061E-9 1.901E-5 0.7393105,12.4539491,-13.1932596,-0.0001841,-5.9787717,0.0012819 C01 [X(C24H30O4)] -0.0001089 0.0958875 0.000079 @ 0.000009330 0.000039989 0.000018797 -0.000028797 0.000030053 0.000007583 -0.000001398 0.000009609 0.000038699 -0.000035741 -0.000003690 -0.000000143 -0.000015072 -0.000010933 0.000041529 0.000014909 -0.000009559 -0.000040758 0.000012423 -0.000014670 0.000012887 -0.000012067 -0.000014056 -0.000013334 -0.000013283 0.000038826 0.000013312 0.000013409 0.000038989 -0.000012590 -0.000000112 0.000011059 -0.000032672 -0.000000023 0.000010692 0.000033084 -0.000020652 -0.000035071 -0.000001264 0.000020198 -0.000034796 0.000000441 -0.000001695 -0.000027972 0.000020321 0.000000915 -0.000027594 -0.000021004 0.000046631 0.000015554 -0.000018350 -0.000045036 0.000016270 0.000019217 0.000015267 0.000024281 0.000001372 -0.000014650 0.000022103 -0.000002469 -0.000054055 -0.000037685 0.000007064 0.000049997 -0.000041126 -0.000002420 0.000029362 -0.000067298 -0.000089915 0.000059840 -0.000021682 -0.000015278 -0.000012882 0.000029737 0.000036300 -0.000016287 0.000015579 -0.000001751 -0.000001712 -0.000012092 0.000011126 0.000000239 -0.000012822 -0.000009112 0.000006163 0.000005713 -0.000002651 0.000008935 0.000006564 -0.000004722 -0.000006341 0.000005790 0.000002917 -0.000008239 0.000007044 0.000004024 -0.000006165 -0.000000141 -0.000003720 0.000006314 -0.000000252 0.000003677 0.000000434 0.000001703 0.000000852 0.000002061 -0.000001154 0.000004410 -0.000000983 -0.000002627 0.000010459 -0.000002022 -0.000001294 -0.000004389 -0.000000527 0.000001783 -0.000000773 0.000001010 -0.000002750 -0.000010540 0.000001930 0.000002613 -0.000002726 -0.000002132 0.000002985 0.000002408 -0.000001169 0.000008025 -0.000015993 0.000001226 0.000007894 0.000016066 -0.000008107 0.000007713 0.000006221 0.000010036 0.000009061 -0.000008277 -0.000004189 -0.000005463 0.000002632 0.000004429 -0.000005135 -0.000002640 0.000000920 0.000003858 -0.000003190 -0.000005898 -0.000003880 -0.000006378 0.000000055 0.000005811 0.000006841 0.000003808 -0.000005624 0.000004531 0.000000415 0.000008918 0.000001639 0.000003665 0.000004464 -0.000003779 -0.000002235 -0.000003218 0.000002304 -0.000000737 0.000007534 -0.000002649 -0.000004042 0.000004451 0.000004232 0.000002328 -0.000002080 -0.000001457 352.25439999999975 AuxInfo=1/0/N:27,28,11,12,25,26,5,6,13,15,14,16,17,19,18,20,7,8,9,10,21,22,23,24,3,4,1,2/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)(25,26)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226967 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:27,28,11,12,25,26,5,6,13,15,14,16,17,19,18,20,7,8,9,10,21,22,23,24,3,4,1,2/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)(25,26)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31449.inp" -scrdir="/scratch/" chk=000226967-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 000226967 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 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| 0.000353 0.000073 0.069205 0.022707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2664.1717555221 340 792 340 103 103 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 58 58 58 1.00e+00 60 F C24H30O4 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 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:27,28,11,12,25,26,5,6,13,15,14,16,17,19,18,20,7,8,9,10,21,22,23,24,3,4,1,2/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)(25,26)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1964566 0.1337620 0.0998999 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= 26106 NPrTT= 132006 LenC2= 22183 LenP2D= 66427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.84D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 323 325 325 325 325 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1231.21933695292 -1231.09844320543 0.120893747490 -1231.55097844107 -0.452535235637 -1231.39271096193 0.158267479133 -1231.80362875458 -0.410917792649 -1231.85865848593 -0.055029731350 -1231.86165977379 -0.003001287862 -1231.86246995867 -0.000810184879 -1231.86252376450 -0.000053805828 -1231.86261175245 -0.000087987945 -1231.86262052948 -0.000008777036 -1231.86261605209 0.000004477388 -1231.86262426275 -0.000008210653 -1231.86262456669 -0.000000303939 -1231.86262458220 -0.000000015511 -1231.86262458233 -0.000000000133 -1231.86262458234 -0.000000000004 -1231.86262458228 0.000000000057 -1231.86262458 18 1.225622694552e+03 -8.199121894844e+03 3.077464820188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 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= 720000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.98D+02 7.24D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.81D+02 2.42D+00. 174 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 5.39D-01 4.97D-02. 174 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 1.56D-04 1.04D-03. 91 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 1.50D-08 9.07D-06. 5 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 2.78D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 3.34D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 795 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.793 -0.005 255.433 0.002 -16.625 205.779 556.383 0.000 488.772 0.009 -60.135 354.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16384.800S Mon Jan 8 17:11:32 2018 -18.80709 -18.80709 -18.76443 -18.76443 -10.03190 -10.03190 -9.95816 -9.95816 -9.91681 -9.91681 -9.90550 -9.90550 -9.90480 -9.90480 -9.90282 -9.90281 -9.90186 -9.90186 -9.89678 -9.89677 -9.89646 -9.89645 -9.89108 -9.89107 -9.88496 -9.88488 -9.87935 -9.87934 -1.00913 -1.00897 -0.93855 -0.93843 -0.77899 -0.77603 -0.73690 -0.72346 -0.71531 -0.70808 -0.67343 -0.67170 -0.66819 -0.65754 -0.63530 -0.60554 -0.60528 -0.57109 -0.55572 -0.55197 -0.55178 -0.54714 -0.51204 -0.50754 -0.49741 -0.49496 -0.45028 -0.44878 -0.44222 -0.43691 -0.42777 -0.42672 -0.41450 -0.40871 -0.40704 -0.40393 -0.39344 -0.39086 -0.37775 -0.37534 -0.37502 -0.37329 -0.36966 -0.36433 -0.36153 -0.35842 -0.35760 -0.34816 -0.34656 -0.33578 -0.33186 -0.33064 -0.32895 -0.32334 -0.32134 -0.31570 -0.31000 -0.30730 -0.30655 -0.30430 -0.30378 -0.29426 -0.28343 -0.28166 -0.27345 -0.27325 -0.26919 -0.26441 -0.26153 -0.23497 -0.23258 -0.22357 -0.21491 -0.20464 -0.20372 -0.05227 -0.05090 -0.03732 -0.02910 -0.02517 -0.02303 0.06651 0.06997 0.07680 0.08772 0.09392 0.09730 0.09845 0.10014 0.10551 0.10668 0.10839 0.11133 0.11830 0.12331 0.12893 0.13094 0.13774 0.14395 0.14962 0.14965 0.15408 0.15983 0.16141 0.16281 0.16383 0.16505 0.16591 0.16910 0.17039 0.17293 0.17558 0.17873 0.18285 0.18483 0.18608 0.19119 0.19137 0.19379 0.19521 0.19752 0.19935 0.20375 0.21145 0.21736 0.21806 0.22674 0.23274 0.23570 0.24743 0.24833 0.25123 0.25436 0.25807 0.25929 0.26883 0.27481 0.27507 0.27879 0.28080 0.28646 0.29170 0.29266 0.29894 0.29919 0.31523 0.31733 0.31857 0.32054 0.32590 0.32862 0.33456 0.33789 0.34216 0.34246 0.34701 0.35183 0.35983 0.37339 0.37569 0.37866 0.38079 0.38572 0.38660 0.38771 0.39330 0.39543 0.40167 0.40497 0.40931 0.41261 0.41460 0.42409 0.42562 0.43661 0.44355 0.44780 0.44890 0.45744 0.46244 0.46858 0.47021 0.47583 0.47732 0.49288 0.49409 0.50234 0.51049 0.51150 0.51828 0.52792 0.52975 0.53597 0.56131 0.56976 0.57407 0.58881 0.60280 0.60338 0.62361 0.63013 0.63239 0.63991 0.64541 0.65275 0.66932 0.67952 0.68027 0.69351 0.70784 0.71695 0.72464 0.73064 0.74407 0.76107 0.76253 0.77522 0.78590 0.78662 0.80936 0.83490 0.85686 0.85903 0.86036 0.88206 0.88234 0.89263 0.89979 0.90500 0.90547 0.91250 0.93066 0.94158 0.95224 0.95915 0.97121 0.99157 0.99445 1.00695 1.01103 1.01233 1.02316 1.03318 1.04064 1.05394 1.05553 1.06787 1.06847 1.07292 1.08738 1.09088 1.09402 1.09699 1.10664 1.12266 1.12414 1.12707 1.13210 1.15609 1.16805 1.17929 1.18262 1.20127 1.20643 1.22797 1.23374 1.24859 1.26698 1.28147 1.32446 1.32663 1.35634 1.37275 1.37665 1.42614 1.44040 1.46334 1.51602 1.56566 1.57084 1.68692 1.75320 1.75527 1.75757 22.32528 22.34406 22.37945 22.38097 22.51309 22.53136 22.56075 22.56918 22.57011 22.59183 22.61366 22.61371 22.63345 22.64309 22.64533 22.65739 22.66679 22.68987 22.70364 22.70970 22.72924 22.73328 22.80269 22.80326 41.52776 41.54094 41.54833 41.56431 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 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H -0.303820 -0.303818 -0.225692 -0.225689 -0.412702 -0.412705 -0.229531 -0.229530 0.562155 0.562147 -0.727764 -0.727765 -0.405353 -0.405333 -0.457507 -0.457502 -0.366733 -0.366747 -0.387465 -0.387470 0.375795 0.375799 0.247368 0.247361 -0.476966 -0.476949 -0.659675 -0.659678 0.198387 0.217012 0.198390 0.217007 0.203320 0.203321 0.216547 0.211347 0.226767 0.211348 0.216548 0.226767 0.240741 0.240746 0.235127 0.235128 0.309476 0.309464 0.246195 0.246201 0.246950 0.244431 0.244410 0.246977 0.224147 0.216709 0.230722 0.224153 0.216710 0.230720 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 28 O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.303820 -0.303818 -0.225692 -0.225689 0.002697 0.002693 -0.026212 -0.026209 0.562155 0.562147 -0.073104 -0.073102 -0.164611 -0.164587 -0.222379 -0.222374 -0.057257 -0.057283 -0.141271 -0.141269 0.375795 0.375799 0.247368 0.247361 0.014415 0.014438 0.011903 0.011905 0.00000 -9.49883234e-02 9.95004355e-05 -9.79505348e-05 3.40792557e+02 -4.81068481e-03 2.55432738e+02 2.10270649e-03 -1.66249452e+01 2.05779298e+02 -7.6747 -3.3138 -2.8707 -0.0009 -0.0008 0.0003 11.3266 28.0196 31.4186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3131 27.9324 31.2955 32.1935 36.1631 43.0634 49.8647 55.8527 64.0781 64.7446 72.4253 76.8317 87.1798 113.9024 122.9021 146.2642 181.5929 187.8693 196.2352 197.9002 208.2390 215.4570 218.6165 230.1845 236.3119 258.3223 267.5053 281.9869 315.3325 321.1567 359.0771 375.1443 394.1878 410.0520 416.0228 417.8375 427.8195 477.3278 496.4829 535.3846 535.8179 543.2231 545.7198 550.2909 559.5259 627.3498 627.4212 640.3863 640.6244 686.8148 697.8101 733.5246 736.9670 781.6651 787.1178 791.2735 792.1555 805.0169 830.5824 832.3566 839.3206 839.8278 861.8351 865.4143 891.6381 896.5689 947.4804 952.6783 952.9264 979.5089 981.4110 990.2085 1006.4662 1007.7958 1009.7923 1011.0365 1032.6872 1040.5849 1059.0293 1070.2178 1070.2304 1083.0723 1085.0587 1085.0879 1104.4661 1105.8377 1108.8292 1111.6155 1117.5312 1123.6870 1161.0551 1163.4903 1170.2414 1190.5049 1192.4561 1202.5676 1210.8471 1242.7217 1242.7622 1258.2470 1262.2290 1291.0734 1300.4187 1300.5310 1322.9692 1330.1753 1330.8926 1336.9700 1336.9851 1347.2944 1384.1570 1385.0531 1388.0393 1389.4588 1397.9479 1398.6390 1411.0819 1411.2909 1441.9107 1441.9952 1463.9807 1468.7436 1471.0287 1472.4982 1472.5777 1473.6756 1477.0413 1479.1998 1480.5566 1480.7042 1493.8678 1493.9183 1593.8597 1594.1762 1610.3727 1611.2523 1659.6462 1663.2430 2963.8934 2965.5326 2971.5268 2972.2828 2974.6210 2975.3505 2997.1632 2997.5456 3000.7821 3000.8528 3018.0498 3039.0137 3046.7491 3046.8120 3067.3837 3067.8508 3077.2825 3077.3350 3095.2083 3095.6638 3101.0526 3101.3146 3122.0490 3122.1364 3134.2430 3134.6620 3161.8709 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