Gaussian 09 GINC-KIMIK2069 CBGUSER 000275955 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,18,20,9,22,21,14,23,11,17,8,19,24,25,12,13,10,26,16,15,4,5,6,7,1,3,2/E:(1,2)(7,8)(15,16)(24,25)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s1s8;s1s4s10;s2s13;s12;s11;s3s16;s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s14;s14;s18;s20;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4825.inp" -scrdir="/scratch/" chk=000275955.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 000275955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 14 15 16 23 19 23 15 24 27 25 28 26 29 9 10 14 30 11 31 32 12 15 13 18 13 17 16 33 34 19 21 22 20 35 20 36 25 37 24 38 39 40 26 26 41 42 43 44 45 46 47 48 49 1.4613 1.4053 1.3812 1.4688 1.3901 1.4632 1.1988 1.3848 1.4553 1.3684 1.452 1.3927 1.4577 1.5329 1.5127 1.5435 1.1198 1.5086 1.1076 1.1133 1.3451 1.4822 1.4388 1.3897 1.4724 1.4847 1.3826 1.1005 1.1011 1.4318 1.3933 1.4028 1.4171 1.0901 1.3725 1.0868 1.412 1.089 1.3982 1.0874 1.0982 1.0981 1.4139 1.4106 1.0942 1.0963 1.0947 1.0928 1.096 1.0959 1.0923 1.0959 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 19 24 25 26 9 9 9 10 10 14 8 8 8 11 11 31 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 8 8 33 1 1 4 2 2 13 12 12 21 11 11 20 3 3 16 18 18 19 17 17 25 17 17 24 2 2 2 3 3 39 5 5 22 6 6 21 7 7 24 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 23 23 27 28 29 10 14 30 14 30 30 11 31 32 31 32 32 12 15 15 13 18 18 13 17 17 12 16 16 8 33 34 33 34 34 4 10 10 13 19 19 21 22 22 20 35 35 16 20 20 19 36 36 25 37 37 24 38 38 3 39 40 39 40 40 22 26 26 21 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.215 106.4374 106.0524 115.138 118.4981 112.6733 110.4898 114.9632 109.0311 103.3529 108.975 109.8074 110.5058 110.0347 110.5939 111.3438 108.4402 105.8163 122.1671 108.1667 129.4884 118.5599 119.8137 121.614 118.3204 122.99 118.6591 119.939 115.5636 124.4951 106.452 104.8271 105.83 114.0535 114.2378 110.5477 117.827 108.2103 133.962 128.306 109.6874 122.0049 119.612 119.1129 121.2631 122.2757 119.9798 117.7444 109.9162 127.6433 122.4405 116.0968 121.4822 122.4209 119.4779 121.6808 118.8407 118.8883 121.555 119.5542 107.9038 107.704 107.6833 108.0945 108.1029 117.039 115.3799 123.0782 121.351 112.1703 127.4144 120.4144 121.3088 120.0653 118.5487 108.6698 111.1356 102.1058 111.135 111.5005 111.924 109.4681 110.6126 101.7003 110.8334 112.0666 111.808 109.8511 110.0302 102.2228 111.1046 111.7175 111.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 23 23 16 16 16 23 23 19 19 19 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 10 10 10 14 14 14 30 30 30 9 9 14 14 30 30 9 9 9 10 10 10 30 30 30 8 8 31 31 32 32 8 8 15 15 8 8 12 12 9 9 18 18 9 9 13 13 10 10 17 17 10 10 13 13 11 11 12 12 2 2 13 13 12 12 22 22 12 12 21 21 11 11 35 35 3 3 16 16 17 17 37 37 17 17 38 38 5 5 22 22 6 6 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 14 14 14 15 15 16 16 23 23 23 19 19 23 23 23 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 8 33 34 4 10 13 19 3 39 40 16 20 2 39 40 22 26 41 42 43 21 26 44 45 46 24 25 47 48 49 11 31 32 11 31 32 11 31 32 12 15 12 15 12 15 1 33 34 1 33 34 1 33 34 13 18 13 18 13 18 13 17 13 17 1 4 1 4 12 16 12 16 20 35 20 35 11 16 11 16 21 22 21 22 2 19 2 19 3 20 3 20 25 37 25 37 24 38 24 38 19 36 19 36 18 36 18 36 6 26 6 26 5 26 5 26 7 25 7 25 7 24 7 24 -10.1731 -131.3579 111.7414 -179.4276 0.296 179.9832 -0.4794 0.5462 -115.9247 117.0163 0.1142 -179.9436 -0.403 115.8133 -116.5994 -127.5359 57.4309 69.4974 -53.0954 -172.589 171.8374 -8.5157 73.0872 -49.323 -168.2191 72.1688 -111.0733 63.6472 -58.9742 -177.619 -49.9812 -173.348 70.1048 -166.4628 70.1704 -46.3768 69.7599 -53.6069 -170.1541 36.6502 -138.9302 160.1379 -15.4425 -83.1246 101.2949 135.8717 -109.0404 19.4564 15.3849 130.4728 -101.0304 -100.7634 14.3244 142.8213 33.9375 -147.3228 156.5426 -24.7177 -87.4328 91.3069 -2.2658 179.7726 172.2902 -5.6714 9.9997 -170.3399 -165.1517 14.5087 0.02 179.4976 -178.6959 0.7817 -179.3288 0.8264 -0.6286 179.5266 -17.5568 163.015 160.4948 -18.9335 -80.6724 98.0824 101.3725 -79.8726 179.075 -0.4114 -1.4743 179.0393 0.2376 -179.7081 179.8095 -0.1362 -179.8829 0.4077 1.3897 -178.3197 -179.3052 0.1137 -0.5716 178.8473 0.0549 -179.8033 179.903 0.0448 -179.6121 0.2447 0.3235 -179.8197 179.5602 -0.1146 -0.7221 179.6031 -176.6703 -1.5434 3.8989 179.0258 -5.6856 177.5086 179.5698 2.764 1.6209 178.4676 -178.7583 -1.9116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 119010 LenC2= 19394 LenP2D= 59576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00401 0.00614 0.00700 0.00839 0.00936 0.00989 0.01074 0.01167 0.01440 0.01545 0.01667 0.01735 0.01787 0.01834 0.01875 0.01878 0.01938 0.01985 0.02019 0.02038 0.02060 0.02062 0.02079 0.02123 0.02151 0.02215 0.02268 0.02477 0.02561 0.03110 0.03640 0.03823 0.04117 0.04750 0.04862 0.05614 0.05850 0.06778 0.07448 0.08909 0.09360 0.09884 0.10062 0.10093 0.10099 0.10598 0.10635 0.10913 0.10969 0.11305 0.11483 0.11738 0.15113 0.15635 0.15918 0.15944 0.15986 0.15997 0.15998 0.16009 0.16026 0.16032 0.16077 0.16181 0.16657 0.16681 0.18615 0.22039 0.22582 0.22650 0.23320 0.23475 0.23985 0.24207 0.24401 0.24500 0.24653 0.24880 0.24897 0.24951 0.24989 0.25097 0.25626 0.26223 0.27347 0.27825 0.28377 0.29006 0.30719 0.31297 0.31679 0.32254 0.32809 0.32961 0.33392 0.33543 0.33603 0.33671 0.33884 0.33957 0.34102 0.34133 0.34154 0.34237 0.34279 0.34295 0.34354 0.34469 0.34624 0.34805 0.35042 0.35121 0.35182 0.35199 0.35463 0.35844 0.36303 0.36852 0.37410 0.38368 0.38908 0.39476 0.41193 0.41763 0.42761 0.43107 0.44421 0.45139 0.45505 0.46024 0.46439 0.46802 0.47089 0.48109 0.48596 0.49293 0.49914 0.55575 0.60115 1.00106 RFO step: Lambda=-1.81285929D-07. 1 2 3 0.00171848 0.00000210 0.00000000 0.00000172 0.00000056 0.00000056 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 A89 A90 A91 A92 A93 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 2.81253 2.70985 2.67327 2.80737 2.67773 2.80737 2.35330 2.67798 2.80016 2.65938 2.79831 2.67419 2.80344 2.90905 2.87857 2.92638 2.09744 2.87687 2.08853 2.10037 2.60932 2.81057 2.73189 2.66047 2.81001 2.82313 2.66451 2.08008 2.09096 2.67171 2.67107 2.68060 2.69096 2.07000 2.63257 2.06441 2.66509 2.06365 2.65688 2.06833 2.09020 2.07955 2.69034 2.68823 2.09120 2.08715 2.08032 2.08488 2.09109 2.08008 2.08927 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2.79836 2.67416 2.80345 2.90904 2.87857 2.92644 2.09743 2.87685 2.08853 2.10037 2.60930 2.81057 2.73189 2.66045 2.81024 2.82308 2.66452 2.08008 2.09096 2.67180 2.67097 2.68073 2.69097 2.07000 2.63254 2.06441 2.66523 2.06363 2.65675 2.06832 2.09022 2.07952 2.69043 2.68830 2.09120 2.08716 2.08032 2.08482 2.09104 2.08009 2.08928 2.08819 2.08031 1.92022 1.84228 1.83241 1.99923 2.02389 1.98533 1.92133 2.00268 1.90704 1.79694 1.91256 1.91987 1.91270 1.93970 1.89475 1.92527 1.92081 1.86999 2.12269 1.90599 2.25162 2.05449 2.11397 2.11463 2.04040 2.16368 2.07761 2.10543 2.01680 2.16077 1.85419 1.86620 1.88137 1.99206 1.94776 1.91619 2.09298 1.87993 2.31019 2.23049 1.91471 2.13603 2.12170 2.07954 2.08192 2.13190 2.07653 2.07474 1.93167 2.21541 2.13477 2.03174 2.13074 2.12055 2.10629 2.11775 2.05912 2.10033 2.11725 2.06553 1.87090 1.90133 1.89918 1.90607 1.90686 1.97658 2.06476 2.11250 2.10392 2.05118 2.13241 2.09712 2.11809 2.08920 2.07581 1.92054 1.93421 1.84033 1.91901 1.91859 1.92990 1.93204 1.91873 1.83431 1.92830 1.93017 1.91827 1.91950 1.92653 1.84154 1.92588 1.92054 1.92827 -0.30475 -2.43865 1.78518 -3.02002 0.13355 3.04452 -0.16373 0.23874 -1.82170 2.29896 0.12682 -3.06965 -0.22347 1.83388 -2.27869 -2.05376 1.15536 1.10461 -1.02160 -3.11039 2.13828 -1.07892 1.05373 -1.08152 3.13814 1.22947 -1.92654 1.08932 -1.03974 -3.12321 -0.93992 -3.07236 1.15846 -2.95676 1.19399 -0.85837 1.16119 -0.97125 -3.02361 0.65442 -2.41262 2.79739 -0.26966 -1.44336 1.77279 2.42829 -1.80298 0.38216 0.34077 2.39268 -1.70537 -1.69648 0.35543 2.54057 0.65113 -2.50462 2.79216 -0.36359 -1.43129 1.69614 -0.00003 -3.08193 3.05093 -0.03098 0.09548 -3.03206 -2.96440 0.19124 -0.00203 -3.12320 -3.12946 0.03256 -3.14100 0.00540 -0.01406 3.13234 -0.35274 2.76668 2.73224 -0.43153 -0.96231 2.17210 2.24016 -0.90862 3.03495 -0.03231 -0.08549 3.13044 0.02369 -3.06600 3.10291 0.01322 -3.12201 0.01063 0.02678 -3.12377 -3.13819 -0.01077 -0.00362 3.12381 -0.00657 -3.12906 3.13022 0.00773 -3.07355 0.04906 0.00728 3.12989 3.05445 -0.01314 -0.07849 3.13711 -3.10760 -0.03319 0.04775 3.12215 -0.03693 3.11897 -3.10948 0.04642 0.06833 -3.08733 3.13237 -0.02328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.008325 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.861939e-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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 14 15 16 23 19 23 15 24 27 25 28 26 29 9 10 14 30 11 31 32 12 15 13 18 13 17 16 33 34 19 21 22 20 35 20 36 25 37 24 38 39 40 26 26 41 42 43 44 45 46 47 48 49 1.4883 1.434 1.4146 1.4856 1.417 1.4856 1.2453 1.4171 1.4818 1.4073 1.4808 1.4151 1.4835 1.5394 1.5233 1.5486 1.1099 1.5224 1.1052 1.1115 1.3808 1.4873 1.4457 1.4079 1.487 1.4939 1.41 1.1007 1.1065 1.4138 1.4135 1.4185 1.424 1.0954 1.3931 1.0924 1.4103 1.092 1.406 1.0945 1.1061 1.1004 1.4237 1.4226 1.1066 1.1045 1.1009 1.1033 1.1066 1.1007 1.1056 1.105 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 19 24 25 26 9 9 9 10 10 14 8 8 8 11 11 31 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 8 8 33 1 1 4 2 2 13 12 12 21 11 11 20 3 3 16 18 18 19 17 17 25 17 17 24 2 2 2 3 3 39 5 5 22 6 6 21 7 7 24 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 23 23 27 28 29 10 14 30 14 30 30 11 31 32 31 32 32 12 15 15 13 18 18 13 17 17 12 16 16 8 33 34 33 34 34 4 10 10 13 19 19 21 22 22 20 35 35 16 20 20 19 36 36 25 37 37 24 38 38 3 39 40 39 40 40 22 26 26 21 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.0198 105.5575 104.9943 114.55 115.9319 113.7425 110.0858 114.7476 109.2607 102.9594 109.5785 110.0015 109.5932 111.1361 108.5629 110.3083 110.0516 107.1421 121.6195 109.207 129.0093 117.7176 121.1199 121.1572 116.9128 123.9642 119.0372 120.6359 115.5555 123.7978 106.2362 106.9245 107.7926 114.1399 111.5987 109.79 119.9184 107.7112 132.366 127.7934 109.7086 122.386 121.5522 119.1577 119.2892 122.1492 118.976 118.8742 110.6768 126.9331 122.3139 116.4102 122.0842 121.4964 120.6722 121.341 117.985 120.3425 121.3085 118.3442 107.1953 108.9394 108.8138 109.2111 109.2559 113.2467 118.3074 121.0391 120.5389 117.5476 122.1465 120.1643 121.3573 119.6998 118.9379 110.0379 110.8177 105.4435 109.9562 109.9274 110.574 110.6879 109.9356 105.1094 110.4922 110.59 109.8988 109.9797 110.3791 105.5164 110.3507 110.0387 110.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 15 14 14 23 23 16 16 16 23 23 19 19 19 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 10 10 10 14 14 14 30 30 30 9 9 14 14 30 30 9 9 9 10 10 10 30 30 30 8 8 31 31 32 32 8 8 15 15 8 8 12 12 9 9 18 18 9 9 13 13 10 10 17 17 10 10 13 13 11 11 12 12 2 2 13 13 12 12 22 22 12 12 21 21 11 11 35 35 3 3 16 16 17 17 37 37 17 17 38 38 5 5 22 22 6 6 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 14 14 14 15 15 16 16 23 23 23 19 19 23 23 23 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 8 33 34 4 10 13 19 3 39 40 16 20 2 39 40 22 26 41 42 43 21 26 44 45 46 24 25 47 48 49 11 31 32 11 31 32 11 31 32 12 15 12 15 12 15 1 33 34 1 33 34 1 33 34 13 18 13 18 13 18 13 17 13 17 1 4 1 4 12 16 12 16 20 35 20 35 11 16 11 16 21 22 21 22 2 19 2 19 3 20 3 20 25 37 25 37 24 38 24 38 19 36 19 36 18 36 18 36 6 26 6 26 5 26 5 26 7 25 7 25 7 24 7 -17.4682 -139.7342 102.2748 -173.0041 7.6684 174.4691 -9.3477 13.6328 -104.4243 131.6759 7.2465 -175.8953 -12.7637 105.1164 -130.5187 -117.711 66.1593 63.3164 -58.5095 -178.1849 122.3569 -61.9659 60.3087 -62.0371 179.7372 70.5184 -110.3064 62.4355 -59.5567 -178.923 -53.8392 -176.0192 66.3891 -169.4012 68.4187 -49.1729 66.5405 -55.6395 -173.2312 37.5133 -138.2236 160.3012 -15.4357 -82.6745 101.5886 139.1311 -103.3029 21.8993 19.5195 137.0855 -97.7123 -97.2045 20.3615 145.5637 37.2909 -143.533 159.9639 -20.86 -82.0257 97.1504 -0.0441 -176.6359 174.7727 -1.8191 5.4506 -173.7605 -169.8767 10.9122 -0.1259 -178.9771 -179.3017 1.8471 -179.9467 0.3242 -0.799 179.4719 -20.1711 158.5817 156.596 -24.6511 -55.2335 124.4084 128.2426 -52.1156 173.9126 -1.8316 -4.898 179.3578 1.3486 -175.6799 177.7773 0.7488 -178.8514 0.6459 1.5072 -178.9955 -179.8223 -0.6412 -0.1722 179.0088 -0.3715 -179.2837 179.3578 0.4457 -176.1086 2.8104 0.4128 179.3319 175.0085 -0.7584 -4.5053 179.7278 -178.0622 -1.9124 2.7328 178.8826 -2.1374 178.6813 -178.181 2.6377 3.9338 -176.871 179.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,18,20,9,22,21,14,23,11,17,8,19,24,25,12,13,10,26,16,15,4,5,6,7,1,3,2/E:(1,2)(7,8)(15,16)(24,25)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s1s8;s1s4s10;s2s13;s12;s11;s3s16;s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s14;s14;s18;s20;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.701958 0.000000 8.297366 2.370622 0.000000 2.232636 5.907572 7.951599 0.000000 7.013510 4.963341 6.799023 5.439812 0.000000 6.872315 4.648892 6.904332 4.944741 4.941560 0.000000 7.847235 5.375532 7.521695 5.798475 2.895951 2.942347 0.000000 2.407288 5.193481 6.321949 3.607953 7.022344 6.839236 8.007969 0.000000 3.670624 5.011754 5.646307 4.805471 7.119972 7.632664 8.498631 1.532945 0.000000 2.339538 4.378950 5.991760 2.469961 5.679200 5.469157 6.516301 1.512708 2.502324 0.000000 4.719096 3.721534 4.138569 5.289025 6.616112 7.051633 7.902488 2.499196 1.508591 2.853473 0.000000 3.639902 3.075470 4.832480 3.183566 4.840419 4.792517 5.688977 2.502861 2.895268 1.345142 2.520426 0.000000 4.687865 2.487292 3.620338 4.622276 5.496241 5.671270 6.528207 2.849481 2.534049 2.419999 1.438805 1.472362 0.000000 1.461263 6.597868 7.822944 3.476515 7.635419 7.646993 8.692296 1.543451 2.594082 2.397699 3.893360 3.667698 4.284438 0.000000 1.405283 5.553682 7.372020 1.198779 5.822419 5.520327 6.489437 2.425528 3.660825 1.482165 4.289005 2.557718 3.852795 2.365649 0.000000 6.014274 1.381169 2.310474 5.677155 5.502747 5.572317 6.356133 4.193591 3.770355 3.695145 2.387171 2.526902 1.382607 5.657717 5.063913 0.000000 4.433544 2.873553 5.072343 3.170941 3.642534 3.603433 4.204312 3.890333 4.336525 2.487669 3.839067 1.484680 2.543406 4.842108 3.099991 2.998825 0.000000 6.030533 4.127565 3.704872 6.677047 7.502048 8.053567 8.859253 3.730786 2.508380 4.237885 1.389743 3.803963 2.469387 5.060116 5.674256 2.764698 4.991057 0.000000 7.111048 2.300011 1.390080 7.021397 6.582928 6.839625 7.558682 5.037775 4.271888 4.869608 2.763589 3.839972 2.461695 6.528131 6.308167 1.431783 4.418807 2.367116 0.000000 7.158130 3.602776 2.479243 7.482531 7.521371 7.996288 8.740295 4.898095 3.830804 5.126656 2.458238 4.372371 2.900845 6.321456 6.600657 2.458077 5.271098 1.417118 1.372525 0.000000 5.025374 3.164104 5.502578 3.435322 4.182892 2.307526 3.720302 4.665306 5.352658 3.277159 4.819602 2.487984 3.470484 5.591905 3.642757 3.671521 1.393350 5.917912 5.069691 6.063256 0.000000 5.073982 3.390792 5.437762 3.745680 2.352086 4.176135 3.727170 4.752613 4.949908 3.401709 4.470420 2.489738 3.297042 5.536894 3.821268 3.604068 1.402816 5.521600 4.888331 5.738306 2.436819 0.000000 8.104631 1.468791 1.463246 7.376304 5.858747 5.628797 6.210773 6.424761 6.040315 5.767496 4.604030 4.487066 3.641609 7.886381 6.999389 2.283213 4.319274 4.588330 2.279978 3.625945 4.514159 4.663766 0.000000 6.132247 4.046304 6.154401 4.448015 1.384793 3.733157 2.446509 6.068920 6.344252 4.646086 5.818223 3.768317 4.570189 6.776403 4.831058 4.631018 2.412030 6.806442 5.868334 6.865399 2.801607 1.398175 5.138980 0.000000 6.114925 3.857857 6.207953 4.215460 3.720551 1.368435 2.428569 6.019496 6.677186 4.575773 6.100786 3.783231 4.706711 6.841990 4.714720 4.687538 2.423110 7.138559 6.021065 7.141989 1.412006 2.816512 4.997861 2.428081 0.000000 6.625099 4.248999 6.502305 4.691406 2.460529 2.491627 1.392689 6.635064 7.114000 5.154813 6.533054 4.296469 5.165620 7.380064 5.245970 5.098704 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5.921057 6.513278 8.708994 6.950755 6.483030 4.705123 8.396365 7.440416 8.362301 5.064621 3.491095 6.633078 2.439026 4.418177 3.103391 0.000000 7.120617 6.637804 9.004767 4.827475 5.449494 1.480801 3.021192 7.865571 8.777683 6.386237 8.533280 6.009837 7.230539 8.255660 5.870400 7.426791 4.755386 9.715858 8.775876 9.859273 3.528127 5.115293 7.744640 4.438771 2.448635 3.102003 5.565360 0.000000 9.191017 5.446263 7.284807 7.161140 3.161832 3.785108 1.483518 8.974926 9.245037 7.546283 8.441387 6.482944 7.050229 9.850036 7.767054 6.580413 5.038707 9.208442 7.561694 8.842641 4.645834 4.403155 5.865817 3.130709 3.452388 2.427738 3.613234 4.149564 0.000000 2.999920 5.257684 6.279090 4.208455 7.925498 7.118093 8.573392 1.109917 2.174603 2.164577 2.792063 3.003723 3.132704 2.192212 3.056489 4.307780 4.398215 3.837350 5.044268 4.896623 4.946187 5.508309 6.458615 6.798387 6.356158 7.177610 8.849653 8.139394 9.339854 0.000000 4.300478 5.894482 6.219873 5.758461 8.234967 8.823511 9.636205 2.195038 1.105202 3.479736 2.169567 3.967846 3.442740 2.943187 4.540311 4.566176 5.423548 2.669836 4.812930 4.082642 6.445389 6.037876 6.808702 7.439945 7.781795 8.229690 9.125654 9.820295 10.311909 2.499983 0.000000 3.755096 5.475871 6.195058 4.820458 6.853024 7.952823 8.420370 2.166680 1.111470 2.790740 2.171015 3.172261 2.998707 2.758565 3.736430 4.261995 4.415940 3.127088 4.812587 4.400517 5.572999 4.795859 6.515087 6.153841 6.789061 7.052250 7.589367 8.809917 9.188704 3.083075 1.783524 0.000000 2.092977 7.393689 8.515437 4.318356 9.161377 8.292157 9.773856 2.236938 3.255145 3.297564 4.573273 4.600245 5.089305 1.100729 3.221501 6.432726 5.827436 5.614328 7.202321 6.896264 6.278537 6.853932 8.670189 8.073740 7.603674 8.428268 9.784592 8.991603 10.782930 2.406048 3.271298 3.585054 0.000000 2.108526 7.081000 8.203062 4.063413 8.141184 8.159851 9.139013 2.209947 2.665609 2.991727 4.108300 4.151583 4.653376 1.106489 2.983128 6.058690 5.288563 5.208803 6.845146 6.530897 6.014274 6.012691 8.338810 7.233561 7.251282 7.808560 8.637942 8.778694 10.172537 3.061173 2.932776 2.405543 1.805727 0.000000 6.435193 5.272430 4.668849 7.391052 8.166366 9.499811 9.918378 4.085634 2.747090 4.915682 2.162443 4.709284 3.469422 5.238242 6.287825 3.878723 5.977480 1.095398 3.389481 2.175805 7.155284 6.265184 5.677996 7.613922 8.363194 8.574679 9.270629 10.674273 10.264727 4.163826 2.428380 3.263719 5.630318 5.239743 0.000000 8.227101 4.483719 2.822904 8.621660 7.891219 9.565897 9.677116 5.867680 4.759124 6.228662 3.473512 5.493008 4.006185 7.272151 7.712073 3.452158 6.365775 2.207663 2.173548 1.092436 7.479553 6.404333 4.205370 7.530032 8.457604 8.485187 9.197647 10.878738 9.651342 5.804370 4.787144 5.262985 7.754195 7.415537 2.533451 0.000000 4.377101 4.135599 6.422013 2.684081 5.328549 2.590571 4.603064 4.438645 5.428024 3.077950 5.187238 2.784121 3.999131 5.146546 3.055754 4.471992 2.190010 6.400375 5.848391 6.720457 1.092035 3.444693 5.548295 3.911953 2.151012 3.430942 6.121821 3.696960 5.502978 4.536730 6.391928 5.744115 5.826847 5.866469 7.303086 7.774020 0.000000 5.787927 3.222716 4.756832 4.818787 2.613642 5.325794 4.625501 4.885972 4.599003 3.843193 3.924893 2.740193 2.935693 5.846048 4.636680 3.099648 2.196297 4.753640 4.112732 4.867439 3.446051 1.094512 4.174622 2.153103 3.921381 3.436644 3.666118 6.182312 5.137584 5.572947 5.632556 4.308584 6.886592 5.861080 5.651861 5.806828 4.368442 0.000000 8.670248 2.120633 2.124100 7.763123 4.526327 6.542436 5.885706 7.067902 6.623150 6.328271 5.213844 4.969075 4.230698 8.485193 7.494102 2.933993 4.596743 5.196396 2.936227 4.222255 5.306359 4.091234 1.106086 4.401410 5.534701 5.115426 5.989529 7.795908 5.386659 7.204067 7.378031 6.866963 9.298086 8.778731 6.210076 4.701804 6.005927 3.957558 0.000000 8.744108 2.114812 2.120440 7.889642 5.816929 6.406191 6.461378 7.088235 6.878816 6.430326 5.459808 5.178780 4.459231 8.571886 7.599794 3.123780 4.952942 5.436369 3.115634 4.429085 5.342657 4.949041 1.100449 5.331136 5.678011 5.666235 7.288095 7.807644 5.966617 6.944825 7.550640 7.385492 9.233241 9.072347 6.453419 4.878292 5.754281 5.086318 1.842618 0.000000 7.549851 6.291536 7.944127 5.994242 2.131657 5.733058 3.766537 7.638174 7.599079 6.391870 7.297349 5.678476 6.361169 8.089241 6.430876 6.556874 4.606298 8.193265 7.553661 8.337777 5.078051 3.465150 7.068151 2.745921 4.635253 3.517323 1.106614 5.777061 4.543525 8.474803 8.642434 7.011025 9.175650 7.920094 8.991652 9.208259 6.087623 3.528796 6.510359 7.808755 0.000000 8.423689 6.434001 8.248399 6.522072 2.139811 4.944959 2.415120 8.564203 8.700054 7.169361 8.241562 6.340887 7.085370 9.114862 7.157980 7.058554 4.994227 9.140036 8.105777 9.107113 5.044552 3.975507 7.117483 2.721023 4.140619 2.840425 1.104470 4.839464 3.081051 9.256903 9.785170 8.281893 10.162118 9.127065 10.051432 9.977697 6.046604 4.399910 6.528376 7.645934 1.810729 0.000000 9.143049 6.580978 7.963519 7.544581 2.067924 6.438431 3.890224 8.950554 8.770771 7.715400 8.209042 6.778417 7.209279 9.591176 7.947758 7.062816 5.628520 8.899925 7.870686 8.768512 6.074449 4.320867 7.010919 3.333002 5.426469 4.059905 1.100859 6.547942 4.078261 9.708469 9.795357 8.251761 10.678182 9.456772 9.747994 9.517534 7.147906 4.305728 6.230672 7.684397 1.807457 1.812815 0.000000 7.810237 6.857973 9.169409 5.496997 4.967286 2.136422 2.327235 8.477670 9.253779 6.964461 8.939125 6.457931 7.609205 8.902727 6.523369 7.711714 5.080484 10.075088 9.020765 10.145508 4.036082 5.135993 7.853850 4.197916 2.748275 2.860979 4.904068 1.103271 3.463850 8.837095 10.328690 9.194882 9.713828 9.329710 11.053167 11.140486 4.447385 6.152208 7.749895 7.957077 5.225098 4.048818 5.810034 0.000000 6.404154 6.965111 9.353394 4.105256 5.688264 2.129469 3.632607 7.437220 8.424340 5.985872 8.368862 5.821447 7.166059 7.638955 5.251607 7.567900 4.688647 9.634288 8.960702 9.934989 3.530004 5.139320 8.192828 4.631322 2.750896 3.479613 5.680252 1.106557 4.942835 7.782401 9.452265 8.391493 8.362074 8.120262 10.530126 10.989931 3.606754 6.162409 8.275776 8.359877 5.678302 5.020577 6.719462 1.815614 0.000000 7.783909 7.328036 9.671371 5.548956 6.451334 2.062552 3.862156 8.581865 9.580443 7.149229 9.331453 6.826325 8.025856 8.954859 6.596198 8.178752 5.643634 10.500417 9.506869 10.614127 4.323886 6.105089 8.387583 5.449559 3.331683 4.072716 6.588337 1.100730 4.777375 8.750049 10.591968 9.689840 9.606888 9.556005 11.463239 11.620126 4.291920 7.187513 8.499876 8.324839 6.848731 5.810179 7.534661 1.811898 1.806988 0.000000 9.216125 5.058949 6.890626 7.227575 3.847729 3.513624 2.131666 8.877801 9.204832 7.484380 8.321687 6.395091 6.894809 9.842416 7.782491 6.316768 5.016440 9.046814 7.269226 8.605462 4.493113 4.611246 5.420001 3.546349 3.371747 2.724318 4.552461 4.145026 1.105592 9.114250 10.241602 9.281513 10.713520 10.270098 10.128637 9.394402 5.224356 5.408457 5.078400 5.338286 5.430046 4.101378 5.057363 3.680668 5.057409 4.613373 0.000000 9.317491 5.127512 6.743870 7.435513 2.504492 4.562763 2.136267 8.897537 8.983096 7.536238 8.099109 6.377182 6.766209 9.839984 7.909748 6.204757 5.003861 8.756838 7.064533 8.318971 4.921450 4.117145 5.388576 2.873419 3.931274 2.708408 3.124843 5.044744 1.105026 9.315384 10.031837 8.873664 10.812876 10.080035 9.796885 9.070488 5.881696 4.651233 4.743556 5.615299 4.146104 2.892721 3.395957 4.384414 5.728847 5.767396 1.814704 0.000000 10.077524 6.535955 8.319160 7.967635 3.941027 4.408792 2.070385 9.996642 10.295329 8.543957 9.524452 7.528107 8.138439 10.809650 8.664924 7.678892 6.063528 10.297883 8.641634 9.924478 5.592343 5.415254 6.893516 4.082426 4.305181 3.326070 4.059650 4.466111 1.100859 10.376347 11.370481 10.202954 11.744342 11.116237 11.349698 10.716999 6.403250 6.128846 6.368334 6.944646 5.022638 3.335477 4.379527 3.606846 5.298967 4.964830 1.807848 1.812178 0.000000 0.2086384 0.1348154 0.0961101 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= 320 320 321 321 321 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 119010 LenC2= 19337 LenP2D= 59257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.24D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 320 321 321 321 321 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.69156834397 -1374.68336224377 0.008206100209 -1374.94226251838 -0.258900274614 -1374.98835964645 -0.046097128073 -1375.07673111991 -0.088371473459 -1375.08186925632 -0.005138136410 -1375.08283105574 -0.000961799424 -1375.08310179990 -0.000270744157 -1375.08312128500 -0.000019485098 -1375.08310025898 0.000021026015 -1375.08311306850 -0.000012809520 -1375.08310595829 0.000007110213 -1375.08311471814 -0.000008759847 -1375.08311497088 -0.000000252739 -1375.08311497531 -0.000000004435 -1375.08311497540 -0.000000000084 -1375.08311497556 -0.000000000164 -1375.08311497566 -0.000000000100 -1375.08311498 18 1.370267656754e+03 -8.880617245664e+03 3.302319676229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91812808e-01 1.77602455e+00 -6.76802096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003603157 -0.012468699 0.003950233 0.015925753 0.000168918 0.005738977 -0.005101348 0.015191190 -0.003276225 0.075439586 -0.003707628 0.012017668 0.001921929 0.009026703 -0.007708938 0.002643366 0.003377889 0.009696568 0.009397422 -0.003697394 -0.002732129 -0.007024499 0.002043384 0.001748530 -0.004379524 -0.007270184 -0.002985594 -0.012658566 -0.021843565 0.005565128 -0.003365583 -0.004062984 0.003565379 0.006945918 0.020030861 -0.004858571 -0.005638654 -0.013801417 0.001221161 -0.006674536 -0.005431544 0.003238496 -0.044837429 0.011037921 -0.009259360 -0.018262646 0.013180007 -0.009385418 -0.006711119 -0.005734296 0.001537488 -0.007890094 0.004404669 -0.002815007 0.013613638 -0.014316081 0.005632960 -0.009572747 0.000121253 -0.003635718 0.003722446 -0.001053713 -0.003997187 -0.000719237 0.002379449 0.002773152 0.004185540 0.004567137 0.000768986 -0.014576451 0.001395568 0.001200193 -0.020301777 -0.005379007 -0.000843693 -0.009840547 -0.007954639 0.004394625 0.003518774 0.001656566 -0.009483292 0.000529115 -0.002783711 0.013282250 0.010445730 -0.004248820 -0.001483992 0.001488730 -0.001725996 -0.005135810 0.000889741 0.002292433 -0.000447223 0.001998032 -0.002866270 0.002522254 -0.005574754 0.001102929 -0.002288104 -0.005635374 0.002802475 -0.002988143 -0.002821179 -0.002933201 -0.000231134 -0.001828290 0.003390687 -0.000900299 -0.000051010 0.000234030 0.002356408 -0.000470425 -0.000916307 -0.003733515 0.004779668 0.005608159 0.001821073 0.005477009 0.005387850 -0.000140573 0.001993754 -0.008318808 -0.000084007 0.004564100 -0.001754699 0.001487025 0.007417292 -0.005008129 -0.003533886 0.007363069 0.005419201 0.000092505 0.004677918 -0.000429390 0.001142957 0.007484197 0.002356213 0.003183247 -0.002540509 0.009184689 0.002672547 -0.001090090 0.003220363 -0.005896664 0.004746818 0.008125938 -0.003765329 0.075439586 0.009884065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1375.10836705194 -1375.10839925496 -0.000032203016 -1375.10839845864 0.000000796317 -1375.10832176045 0.000076698187 -1375.10833312158 -0.000011361130 -1375.10832722311 0.000005898477 -1375.10833396277 -0.000006739668 -1375.10833415841 -0.000000195635 -1375.10833416231 -0.000000003898 -1375.10833416242 -0.000000000111 -1375.10833416256 -0.000000000140 -1375.10833416266 -0.000000000102 -1375.10833416 12 1.368760655061e+03 -8.819655850706e+03 3.272809714537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.748866 -10.024194 -10.019192 -9.984286 -9.979996 -9.960659 -9.958093 -9.957652 -9.955766 -9.945550 -9.941009 -9.939766 -9.937894 -9.932545 -9.931443 -9.929870 -9.927429 -9.925927 -9.921155 -9.920350 -9.919237 -9.902410 -9.898633 -1.039406 -0.991913 -0.965530 -0.955061 -0.946746 -0.936029 -0.927805 -0.816928 -0.781975 -0.768305 -0.730282 -0.708194 -0.694693 -0.681470 -0.675703 -0.650082 -0.640052 -0.623041 -0.612520 -0.611203 -0.603479 -0.572881 -0.563698 -0.536757 -0.532883 -0.530739 -0.494653 -0.477615 -0.472938 -0.470331 -0.463522 -0.454785 -0.453831 -0.448896 -0.445076 -0.429481 -0.419622 -0.412904 -0.412050 -0.405901 -0.400441 -0.399104 -0.390325 -0.386178 -0.381715 -0.380511 -0.373146 -0.369304 -0.368749 -0.362602 -0.357275 -0.354358 -0.349692 -0.341441 -0.336950 -0.334345 -0.327873 -0.322505 -0.316896 -0.310047 -0.301139 -0.296167 -0.293327 -0.288412 -0.277326 -0.262781 -0.247695 -0.242162 -0.228900 -0.220123 -0.216781 -0.212360 -0.194695 -0.194094 -0.189735 -0.103880 -0.044490 -0.041824 -0.026733 -0.021178 0.019028 0.024468 0.029873 0.043410 0.046514 0.056173 0.063866 0.067363 0.077506 0.084455 0.094018 0.095130 0.103566 0.108688 0.110960 0.116788 0.120249 0.127009 0.132821 0.133993 0.135731 0.145183 0.148894 0.151912 0.155654 0.159221 0.164193 0.169743 0.171231 0.172084 0.174477 0.178836 0.185446 0.188002 0.190353 0.192633 0.202177 0.209540 0.211895 0.216379 0.220483 0.223093 0.224515 0.229580 0.233642 0.236743 0.240773 0.242760 0.244067 0.252185 0.253812 0.254667 0.263740 0.268159 0.276497 0.279792 0.285227 0.286692 0.295256 0.298504 0.300708 0.302043 0.309235 0.312858 0.316966 0.320236 0.331523 0.337664 0.341664 0.343912 0.347400 0.356069 0.361328 0.363834 0.372632 0.378058 0.387384 0.388964 0.391468 0.393239 0.396136 0.404679 0.407538 0.414194 0.418988 0.422439 0.425640 0.434683 0.442244 0.448023 0.454920 0.463239 0.474298 0.476535 0.489129 0.491912 0.508909 0.514187 0.520204 0.523787 0.536126 0.551482 0.561792 0.563199 0.574153 0.580395 0.585711 0.596523 0.599308 0.608774 0.610828 0.617097 0.628387 0.645814 0.655284 0.666574 0.682153 0.695260 0.725533 0.742952 0.747493 0.765372 0.772192 0.780167 0.791271 0.801131 0.812276 0.817702 0.823992 0.829444 0.835589 0.851268 0.860327 0.863897 0.871602 0.880215 0.891778 0.893870 0.901885 0.910417 0.917137 0.924753 0.937494 0.944240 0.948225 0.957223 0.971098 0.975522 0.985452 0.997720 1.011162 1.014841 1.031462 1.047018 1.050940 1.068265 1.077266 1.078347 1.085095 1.099213 1.104415 1.106218 1.123206 1.127901 1.129362 1.135414 1.146547 1.152041 1.164084 1.167841 1.179310 1.185643 1.194257 1.204353 1.208162 1.218013 1.228242 1.240021 1.265924 1.280304 1.341282 1.383516 1.408107 1.452425 1.474259 1.683199 1.716062 1.739090 1.752158 1.770306 1.782983 1.797970 22.259945 22.417253 22.454362 22.475269 22.520711 22.527695 22.534469 22.534803 22.541467 22.573099 22.594214 22.604860 22.619174 22.639651 22.666375 22.679821 22.685580 22.713762 22.727819 22.781043 22.789815 22.805555 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13248 0.85920 0.95966 0.89239 0.99155 1.17695 1.22255 0.17953 0.37589 0.42602 1.13243 0.85920 0.95521 0.91897 1.16323 0.98659 1.25189 0.37001 0.19056 0.42125 1.13241 0.85925 0.95429 0.91015 1.02524 1.07840 1.30264 0.22372 0.31637 0.45309 1.13254 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0.20078 1.17438 0.81429 0.74693 0.69587 0.96588 0.69550 0.96163 0.20666 0.07241 0.19127 0.51172 0.20934 0.51339 0.24786 0.50849 0.25991 0.51605 0.25433 0.51472 0.26168 0.51554 0.23888 0.51056 0.23388 0.51053 0.21345 0.51219 0.22169 0.51355 0.24709 0.51418 0.24147 0.51264 0.26385 0.50945 0.23724 0.51426 0.25999 0.50907 0.23733 0.51200 0.25973 0.51442 0.26024 0.51231 0.25605 0.50993 0.24037 0.51432 0.25884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.216208 -0.249347 -0.255561 -0.205842 -0.309422 -0.292567 -0.304489 -0.234413 -0.674120 -0.018337 0.421250 0.214401 0.069558 -0.348427 0.113811 0.042910 0.450515 -0.467504 0.148493 -0.360916 -0.549839 -0.574500 -0.208803 0.280634 0.253437 0.006741 -0.527753 -0.526376 -0.524821 0.278938 0.238753 0.231607 0.229623 0.223599 0.245588 0.255560 0.276018 0.266128 0.239366 0.244353 0.223510 0.253308 0.225745 0.253604 0.228272 0.225348 0.231642 0.249693 0.226841 0.00000 -8.15858613e-01 9.98353168e-01 -1.38012098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0737 2.5376 -3.5079 4.8005 -133.3652 -169.4750 -170.2868 14.4203 -4.3155 7.6955 24.3438 -11.7660 -12.5778 14.4203 -4.3155 7.6955 23.2643 60.6453 -5.5252 12.4670 -46.6481 -15.2133 20.7737 -10.5544 -40.0320 -1.6771 -7588.9651 -4298.8157 -2222.1052 -116.5438 -200.1643 -132.5381 947.1131 -324.3860 782.9508 -1953.4319 -1596.6238 -1170.4966 153.1242 -128.5086 -165.0059 0 -1375.1083342 7.076E-9 2.359E-5 18.0990213,-8.747766,-9.3512553,10.7211179,-3.2084888,5.7214506 C01 [X(C22H20O7)] -0.8158586 0.9983532 -1.380121 @ -0.000008189 0.000013450 -0.000014425 0.000004136 0.000049348 0.000026029 0.000000886 0.000048675 0.000011235 0.000025555 0.000015819 0.000024573 0.000005656 -0.000002928 -0.000039876 -0.000078648 -0.000062082 -0.000017182 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0.000004044 -0.000003584 -0.000000196 0.000005309 -0.000000100 0.000004081 -0.000000592 -0.000000592 0.000001345 -0.000000342 -0.000012608 0.000008184 0.000001100 0.000004735 -0.000003481 0.000001157 0.000003058 -0.000013580 -0.000015986 0.000001990 -0.000004372 -0.000014504 0.000001739 -0.000007372 0.000004167 0.000002926 -0.000014180 0.000000789 -0.000002150 -0.000005597 -0.000000897 0.000005772 -0.000038346 0.000029823 0.000011771 0.000017684 -0.000033688 0.000006178 0.000019204 0.000002396 -0.000004340 0.000003972 -0.000000472 -0.000006843 0.000005794 0.000006985 0.000001048 -0.000010488 0.000008908 376.2311999999997 AuxInfo=1/0/N:27,28,29,18,20,9,22,21,14,23,11,17,8,19,24,25,12,13,10,26,16,15,4,5,6,7,1,3,2/E:(1,2)(7,8)(15,16)(24,25)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s1s8;s1s4s10;s2s13;s12;s11;s3s16;s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s14;s14;s18;s20;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000275955 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,18,20,9,22,21,14,23,11,17,8,19,24,25,12,13,10,26,16,15,4,5,6,7,1,3,2/E:(1,2)(7,8)(15,16)(24,25)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s1s8;s1s4s10;s2s13;s12;s11;s3s16;s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s14;s14;s18;s20;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6051.inp" -scrdir="/scratch/" chk=000275955-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 000275955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000074 0.077415 0.024687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2802.9771501041 330 776 330 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 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8.178751 5.643633 10.500417 9.506869 10.614126 4.323886 6.105090 8.387583 5.449558 3.331683 4.072716 6.588337 1.100730 4.777375 8.750049 10.591968 9.689840 9.606888 9.556005 11.463239 11.620125 4.291920 7.187513 8.499876 8.324839 6.848732 5.810179 7.534661 1.811898 1.806987 0.000000 9.216125 5.058949 6.890625 7.227575 3.847730 3.513623 2.131666 8.877801 9.204833 7.484380 8.321688 6.395091 6.894809 9.842417 7.782491 6.316768 5.016440 9.046815 7.269226 8.605462 4.493113 4.611247 5.420001 3.546349 3.371747 2.724318 4.552461 4.145025 1.105591 9.114251 10.241602 9.281513 10.713520 10.270097 10.128637 9.394402 5.224357 5.408457 5.078401 5.338286 5.430046 4.101377 5.057363 3.680668 5.057409 4.613373 0.000000 9.317491 5.127512 6.743869 7.435513 2.504493 4.562763 2.136267 8.897537 8.983096 7.536238 8.099109 6.377183 6.766209 9.839985 7.909748 6.204757 5.003861 8.756838 7.064533 8.318971 4.921450 4.117146 5.388576 2.873419 3.931274 2.708408 3.124843 5.044744 1.105027 9.315385 10.031837 8.873664 10.812877 10.080035 9.796885 9.070488 5.881696 4.651233 4.743557 5.615298 4.146104 2.892721 3.395957 4.384414 5.728846 5.767397 1.814704 0.000000 10.077524 6.535955 8.319160 7.967635 3.941027 4.408792 2.070385 9.996642 10.295329 8.543957 9.524452 7.528106 8.138439 10.809649 8.664924 7.678891 6.063528 10.297883 8.641634 9.924478 5.592343 5.415254 6.893516 4.082426 4.305180 3.326069 4.059649 4.466111 1.100858 10.376347 11.370481 10.202953 11.744342 11.116236 11.349698 10.716998 6.403250 6.128846 6.368334 6.944646 5.022638 3.335476 4.379526 3.606846 5.298966 4.964830 1.807847 1.812177 0.000000 C22H20O7 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 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,18,20,9,22,21,14,23,11,17,8,19,24,25,12,13,10,26,16,15,4,5,6,7,1,3,2/E:(1,2)(7,8)(15,16)(24,25)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s1s8;s1s4s10;s2s13;s12;s11;s3s16;s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s14;s14;s18;s20;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2086384 0.1348154 0.0961101 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= 23005 NPrTT= 119010 LenC2= 19337 LenP2D= 59257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.24D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 320 320 320 321 321 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.74180972528 -1374.85232133131 -0.110511606029 -1374.91095577672 -0.058634445410 -1374.30021980894 0.610735967782 -1375.05346841158 -0.753248602644 -1375.09937256509 -0.045904153506 -1375.10767088790 -0.008298322814 -1375.10808885447 -0.000417966568 -1375.10817168296 -0.000082828492 -1375.10819149370 -0.000019810734 -1375.10833576599 -0.000144272290 -1375.10835184965 -0.000016083659 -1375.10834257870 0.000009270947 -1375.10835257833 -0.000009999629 -1375.10835304503 -0.000000466706 -1375.10835304755 -0.000000002515 -1375.10835304781 -0.000000000263 -1375.10835304781 0.000000000005 -1375.10835304783 -0.000000000026 -1375.10835305 19 1.368760562739e+03 -8.819655857165e+03 3.272809791273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 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= 720000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 8.78D+02 1.77D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.79D+02 3.02D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.18D+00 9.83D-02. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 9.18D-04 1.85D-03. 115 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.28D-07 3.63D-05. 17 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.06D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 7.93D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 723 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.020 -15.047 305.828 -20.785 -4.900 181.814 629.426 -36.213 627.037 -61.547 -20.503 337.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13033.600S 2018-03-19T21:29:35.000+01:00 -18.82043 -18.81900 -18.79352 -18.78288 -18.77906 -18.76912 -18.74887 -10.02419 -10.01919 -9.98429 -9.97999 -9.96066 -9.95810 -9.95765 -9.95577 -9.94555 -9.94100 -9.93976 -9.93790 -9.93254 -9.93144 -9.92987 -9.92743 -9.92593 -9.92115 -9.92035 -9.91926 -9.90244 -9.89864 -1.03940 -0.99191 -0.96552 -0.95506 -0.94675 -0.93603 -0.92781 -0.81693 -0.78198 -0.76831 -0.73028 -0.70819 -0.69469 -0.68147 -0.67570 -0.65008 -0.64005 -0.62304 -0.61252 -0.61120 -0.60348 -0.57288 -0.56370 -0.53676 -0.53288 -0.53074 -0.49465 -0.47762 -0.47294 -0.47033 -0.46352 -0.45478 -0.45383 -0.44889 -0.44508 -0.42948 -0.41962 -0.41290 -0.41205 -0.40590 -0.40044 -0.39910 -0.39032 -0.38618 -0.38171 -0.38051 -0.37314 -0.36930 -0.36875 -0.36260 -0.35727 -0.35436 -0.34969 -0.34144 -0.33695 -0.33434 -0.32788 -0.32251 -0.31690 -0.31005 -0.30114 -0.29616 -0.29333 -0.28841 -0.27733 -0.26278 -0.24769 -0.24216 -0.22890 -0.22012 -0.21678 -0.21236 -0.19470 -0.19409 -0.18973 -0.10388 -0.04449 -0.04182 -0.02674 -0.02118 0.01903 0.02449 0.02987 0.04341 0.04650 0.05617 0.06387 0.06737 0.07750 0.08445 0.09402 0.09513 0.10357 0.10868 0.11093 0.11679 0.12025 0.12704 0.13282 0.13400 0.13574 0.14518 0.14893 0.15192 0.15566 0.15922 0.16423 0.16974 0.17123 0.17210 0.17448 0.17886 0.18544 0.18802 0.19037 0.19264 0.20219 0.20957 0.21189 0.21638 0.22047 0.22310 0.22449 0.22960 0.23363 0.23676 0.24076 0.24277 0.24408 0.25218 0.25382 0.25469 0.26371 0.26815 0.27650 0.27978 0.28522 0.28667 0.29530 0.29850 0.30071 0.30208 0.30922 0.31289 0.31698 0.32022 0.33150 0.33766 0.34166 0.34385 0.34743 0.35604 0.36132 0.36382 0.37261 0.37804 0.38741 0.38893 0.39150 0.39326 0.39611 0.40464 0.40746 0.41421 0.41899 0.42237 0.42566 0.43467 0.44229 0.44803 0.45491 0.46323 0.47432 0.47657 0.48916 0.49193 0.50896 0.51417 0.52022 0.52379 0.53609 0.55150 0.56179 0.56322 0.57414 0.58038 0.58568 0.59655 0.59930 0.60876 0.61082 0.61708 0.62835 0.64585 0.65529 0.66658 0.68215 0.69529 0.72553 0.74298 0.74752 0.76538 0.77219 0.78022 0.79132 0.80113 0.81227 0.81768 0.82398 0.82945 0.83559 0.85127 0.86032 0.86392 0.87161 0.88020 0.89179 0.89387 0.90189 0.91042 0.91715 0.92473 0.93750 0.94422 0.94823 0.95723 0.97108 0.97553 0.98545 0.99773 1.01116 1.01487 1.03147 1.04704 1.05093 1.06826 1.07729 1.07839 1.08511 1.09926 1.10441 1.10627 1.12321 1.12792 1.12937 1.13539 1.14655 1.15205 1.16414 1.16786 1.17931 1.18574 1.19431 1.20440 1.20817 1.21807 1.22825 1.24003 1.26601 1.28022 1.34131 1.38351 1.40812 1.45240 1.47426 1.68320 1.71606 1.73908 1.75217 1.77031 1.78299 1.79795 22.25994 22.41725 22.45437 22.47527 22.52071 22.52769 22.53447 22.53480 22.54147 22.57310 22.59420 22.60486 22.61917 22.63964 22.66638 22.67982 22.68558 22.71376 22.72781 22.78105 22.78982 22.80554 41.51106 41.52590 41.54601 41.54862 41.56329 41.57474 41.58412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.216245 -0.249234 -0.255509 -0.205844 -0.309418 -0.292710 -0.304592 -0.234136 -0.674320 -0.018684 0.421066 0.214705 0.069261 -0.348450 0.113907 0.043115 0.449954 -0.467538 0.148354 -0.360911 -0.549842 -0.574549 -0.208830 0.280743 0.253883 0.006966 -0.527811 -0.526358 -0.524643 0.278935 0.238761 0.231661 0.229639 0.223603 0.245627 0.255580 0.275991 0.266350 0.239363 0.244342 0.223531 0.253297 0.225769 0.253592 0.228241 0.225353 0.231583 0.249651 0.226802 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 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.216245 -0.249234 -0.255509 -0.205844 -0.309418 -0.292710 -0.304592 0.044800 -0.203899 -0.018684 0.421066 0.214705 0.069261 0.104792 0.113907 0.043115 0.449954 -0.221911 0.148354 -0.105331 -0.273851 -0.308199 0.274875 0.280743 0.253883 0.006966 0.174786 0.180828 0.183393 0.00000 -7.15503560e-01 -1.63051275e+00 6.28696810e-01 3.49019602e+02 -1.50467621e+01 3.05828034e+02 -2.07848771e+01 -4.89992748e+00 1.81814411e+02 -5.3591 -2.4802 -0.0009 -0.0007 -0.0006 5.6765 20.9961 31.1202 32.1847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7979 31.1028 32.1546 53.6061 60.1620 66.7239 73.7610 82.0630 92.4867 96.7740 125.9739 138.3887 146.4458 155.1300 164.4859 167.1449 171.7823 181.9306 191.7510 209.7964 229.1211 253.2340 256.1207 267.4936 280.8990 306.0806 326.4877 328.7809 351.4893 362.3583 413.7112 443.3340 449.6455 480.1300 488.0893 506.8640 522.4414 545.4612 579.6680 584.5420 596.9574 609.7249 632.2813 642.2146 657.6026 665.9928 679.3515 689.2021 732.5991 747.0878 755.8790 767.4154 770.7625 784.1640 816.7701 839.3747 868.0079 886.6273 895.2948 905.4014 909.7641 929.8395 934.5690 942.8476 943.8443 951.9959 978.7555 988.3284 1028.1457 1034.3361 1042.0528 1072.3714 1075.9860 1083.2792 1110.3388 1111.7305 1113.2355 1114.8607 1129.0299 1132.0296 1150.8586 1156.0657 1158.8868 1166.2525 1183.8970 1185.8825 1188.2653 1216.1086 1231.8231 1242.8045 1248.7523 1269.0320 1296.1305 1323.8351 1330.9478 1344.4979 1357.5120 1365.7624 1393.9003 1402.9977 1416.1578 1426.0186 1433.7697 1434.6627 1447.9749 1456.1002 1458.3457 1460.3769 1461.8547 1465.4431 1476.0864 1480.0943 1482.2293 1483.2004 1484.7485 1560.8106 1588.2916 1604.3857 1609.2202 1628.5127 1666.7652 2947.2615 2965.4364 2972.0859 2975.3011 2976.2040 3001.7332 3004.3415 3041.8558 3070.6994 3075.3007 3079.1771 3097.9453 3112.8439 3119.4427 3119.5631 3122.2123 3139.0945 3153.5403 3183.8241 3185.0795 5.0733 4.8505 5.3819 4.2046 4.1062 4.2383 3.8594 3.1615 3.1980 2.6108 4.2001 3.8806 3.9146 2.6080 1.7111 1.1104 1.1840 3.4846 4.1189 3.7807 4.8063 5.8588 4.8967 5.5722 6.0659 6.0861 4.7825 4.7319 5.1013 5.5483 5.9024 5.8826 4.6395 5.7844 5.0273 4.7344 5.3738 5.1064 5.4344 5.6983 5.3524 5.8617 4.9523 6.1387 4.6877 6.3141 6.4435 8.8968 7.5889 5.8723 5.0201 5.0612 5.9593 6.3069 1.4211 8.5840 5.7958 1.8301 1.5809 1.7646 4.2743 3.7810 1.6635 3.9920 5.2705 9.0979 4.8352 5.6202 6.4604 2.8156 4.8118 1.5764 2.6698 2.2072 1.2937 1.2385 1.3111 2.0220 1.1229 1.6881 1.3558 1.4487 1.4417 1.2204 3.7652 1.2776 2.2067 1.4475 1.9243 4.4431 2.3830 1.4308 1.5202 3.2901 2.0802 1.5673 4.7714 1.3910 2.5671 4.1125 1.2975 4.1534 1.2331 1.4943 1.4073 1.4439 1.0540 1.0625 1.6965 2.2300 1.0583 1.0874 1.0542 1.1427 1.0606 7.6203 8.5142 7.5280 9.6010 8.8874 12.8089 1.0689 1.0798 1.0308 1.0300 1.0308 1.0643 1.0603 1.0951 1.1037 1.1054 1.1027 1.1026 1.1110 1.1031 1.1029 1.1035 1.0901 1.0919 1.0927 1.0955 0.0013 0.0028 0.0033 0.0071 0.0088 0.0111 0.0124 0.0125 0.0161 0.0144 0.0393 0.0438 0.0495 0.0370 0.0273 0.0183 0.0206 0.0680 0.0892 0.0980 0.1487 0.2214 0.1893 0.2349 0.2820 0.3359 0.3004 0.3014 0.3713 0.4292 0.5952 0.6812 0.5527 0.7856 0.7056 0.7166 0.8642 0.8951 1.0759 1.1472 1.1238 1.2839 1.1665 1.4917 1.1944 1.6501 1.7521 2.4899 2.3997 1.9311 1.6899 1.7561 2.0859 2.2850 0.5586 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