Gaussian 09 GINC-KIMIK2034 CBGUSER 000182922 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17486.inp" -scrdir="/scratch/" chk=000182922.chk nprocshared=4 mem=7GB #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 000182922 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 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 13 14 16 17 4 5 6 7 8 24 25 26 27 28 29 30 31 32 33 34 9 10 11 35 12 36 13 37 13 38 15 39 40 18 19 22 23 41 20 21 20 42 21 43 44 45 46 47 48 49 50 51 1.378 1.4635 1.4729 1.3699 1.5576 1.5385 1.5384 1.5437 1.5018 1.1086 1.1087 1.0963 1.0944 1.0935 1.0964 1.0936 1.0944 1.0949 1.094 1.094 1.4099 1.4 1.3888 1.0899 1.4002 1.0897 1.4112 1.0871 1.3984 1.0835 1.5002 1.106 1.1042 1.4075 1.4005 1.5217 1.5209 1.1116 1.413 1.4015 1.3885 1.09 1.3973 1.0927 1.0872 1.0847 1.0947 1.0981 1.099 1.0951 1.0973 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 4 4 4 5 5 6 3 3 3 8 8 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 15 15 39 14 14 18 2 2 2 22 22 23 2 2 20 15 15 20 15 15 21 17 17 18 17 17 19 16 16 16 46 46 47 16 16 16 49 49 50 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 17 5 6 7 6 7 7 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 10 10 11 35 35 12 36 36 13 37 37 13 38 38 11 12 12 15 39 40 39 40 40 18 19 19 22 23 41 23 41 41 20 21 21 20 42 42 21 43 43 18 44 44 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.7655 119.7433 110.4341 110.4571 107.9293 109.6329 109.1708 109.1784 114.2681 108.8103 108.8127 109.8235 109.7964 104.9039 111.1953 111.3651 111.7067 107.2362 107.5815 107.5351 111.2274 111.7157 111.3898 107.5383 107.2239 107.5203 111.1145 111.6828 111.6975 107.2064 107.2208 107.68 120.2282 120.6014 119.1649 120.8744 119.6037 119.5219 121.1643 119.8459 118.9897 118.7429 121.8569 119.4001 118.4498 119.6781 121.872 112.6056 125.7912 121.6026 104.5533 108.2831 108.2915 111.7967 113.066 110.5177 119.9606 120.1827 119.8555 101.8244 108.4904 108.3661 113.6081 111.7604 112.1182 112.8534 125.6158 121.5249 120.44 120.0499 119.5099 120.7642 119.2985 119.933 118.8555 119.3036 121.8394 118.5523 121.4908 119.9544 111.5468 111.1099 111.2405 108.3232 107.9654 106.448 111.6876 111.8051 111.1555 107.8955 107.5864 106.4555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 17 17 17 16 16 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 24 24 25 25 4 4 10 10 4 4 9 9 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 1 1 39 39 40 40 14 14 19 19 14 14 18 18 2 2 2 23 23 23 41 41 41 2 2 2 22 22 22 41 41 41 2 2 21 21 2 2 20 20 15 15 42 42 15 15 43 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 14 14 14 16 16 16 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 11 12 15 39 40 22 23 41 20 21 8 24 25 8 24 25 8 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 10 9 10 9 10 11 35 11 35 12 36 12 36 13 37 13 37 13 38 13 38 1 12 1 12 1 11 1 11 18 19 18 19 18 19 20 42 20 42 21 43 21 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 44 18 44 19 45 19 45 17 44 17 44 17 45 17 45 179.1769 -1.0908 179.3291 60.0022 -59.8648 160.9339 -78.9706 42.9906 176.5505 -4.323 -60.8167 62.3144 176.0857 60.6277 -176.2412 -62.4699 179.9167 -56.9521 56.8192 63.0209 -177.4439 -57.1826 -58.9107 60.6246 -179.1142 -178.4676 -58.9323 61.3289 -63.0064 57.1703 177.4359 58.9114 179.0881 -60.6463 178.4637 -61.3596 58.906 179.9892 -60.3551 60.3055 59.9241 179.5798 -59.7597 -59.9136 59.7421 -179.5973 -90.3936 90.4685 147.0252 -32.1127 32.1699 -146.968 -179.5036 0.5849 -0.3534 179.7351 179.4887 -0.562 0.3417 -179.7089 0.1567 -179.7487 -179.9317 0.1629 -0.1335 179.9482 179.9167 -0.0015 179.8023 0.0573 -0.29 179.965 -179.7791 -0.0694 0.1373 179.847 140.0112 -40.3679 -103.0597 76.5612 22.4316 -157.9476 178.5644 -1.3031 -1.0578 179.0748 -179.0054 1.7472 0.6158 -178.6315 176.9176 -62.1016 56.3029 60.4868 -178.5324 -60.1279 -67.6031 53.3777 171.7822 -174.404 64.5797 -54.2344 -61.949 177.0346 58.2206 65.9564 -55.0599 -173.874 179.0132 -0.5577 -0.1538 -179.7247 -179.3335 0.0978 -0.2778 179.1535 0.8213 -179.6192 -179.3106 0.249 0.0433 -179.397 179.2859 -0.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 13878 LenP2D= 42818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00242 0.00257 0.00267 0.00288 0.00324 0.00665 0.00768 0.00811 0.01241 0.01505 0.01538 0.01643 0.01999 0.02010 0.02035 0.02043 0.02066 0.02074 0.02087 0.02091 0.02092 0.02098 0.02101 0.02107 0.02116 0.02145 0.02150 0.02234 0.03413 0.03847 0.04229 0.04598 0.04927 0.05055 0.05185 0.05371 0.05405 0.05410 0.05428 0.05451 0.05511 0.05524 0.05550 0.05655 0.05737 0.05783 0.06515 0.07358 0.07968 0.09943 0.11659 0.13233 0.13919 0.14324 0.14653 0.15258 0.15852 0.15945 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16036 0.16047 0.16058 0.16080 0.16113 0.16160 0.17791 0.20199 0.21994 0.22037 0.22338 0.22794 0.22906 0.23001 0.23974 0.24413 0.24721 0.24949 0.25095 0.25948 0.26214 0.27786 0.28328 0.28599 0.28828 0.30034 0.30605 0.32085 0.32346 0.32589 0.32753 0.32807 0.33024 0.33193 0.33735 0.33809 0.33848 0.34003 0.34091 0.34101 0.34176 0.34239 0.34266 0.34309 0.34336 0.34341 0.34357 0.34383 0.34407 0.34556 0.34738 0.34818 0.34836 0.35046 0.35104 0.35150 0.35457 0.35736 0.36492 0.37744 0.40770 0.41177 0.41483 0.41865 0.44455 0.44921 0.45106 0.45555 0.45756 0.46060 0.47148 0.49127 0.50262 0.52941 RFO step: Lambda=-3.34740249D-08. 1 2 3 0.00168439 0.00000135 0.00000000 0.00000071 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.65769 2.79125 2.81726 2.65109 2.97421 2.92966 2.92992 2.93387 2.87573 2.09531 2.09568 2.08745 2.09095 2.09242 2.08750 2.09236 2.09104 2.09073 2.09168 2.09183 2.68915 2.67682 2.65886 2.07249 2.67269 2.07302 2.67780 2.06833 2.67730 2.06740 2.85861 2.10122 2.09622 2.67955 2.67260 2.89489 2.90862 2.09747 2.67897 2.68293 2.65956 2.07318 2.66762 2.06913 2.06770 2.06719 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2.09072 2.09167 2.09183 2.68915 2.67681 2.65879 2.07249 2.67263 2.07302 2.67778 2.06835 2.67732 2.06741 2.85854 2.10121 2.09622 2.67955 2.67259 2.89491 2.90865 2.09747 2.67896 2.68295 2.65950 2.07318 2.66758 2.06912 2.06772 2.06720 2.08811 2.08472 2.08667 2.08934 2.08512 2.08673 2.04664 2.08655 1.93141 1.93249 1.87699 1.90969 1.90615 1.90657 2.03458 1.87136 1.87281 1.90857 1.90818 1.86052 1.94285 1.92672 1.93951 1.88539 1.88571 1.88151 1.94308 1.93871 1.92715 1.88615 1.88511 1.88149 1.93355 1.93957 1.93962 1.88271 1.88238 1.88370 2.11619 2.11940 2.04754 2.12365 2.08143 2.07807 2.12996 2.08004 2.07318 2.09256 2.12020 2.07040 2.08321 2.08233 2.11764 2.01479 2.17897 2.08942 1.89344 1.89020 1.91942 1.94002 1.93238 1.88802 2.10162 2.11368 2.06729 1.83036 1.92376 1.89230 1.97172 1.91122 1.93062 2.00804 2.18792 2.08701 2.11261 2.09211 2.07845 2.11644 2.07804 2.08852 2.09476 2.06887 2.11944 2.08817 2.11690 2.07811 1.92495 1.93094 1.92450 1.89714 1.89508 1.89037 1.92362 1.95190 1.91839 1.88885 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0.01157 3.13729 -3.12628 -0.00056 0.00329 -3.13486 3.12464 -0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.007086 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.612030e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 13 14 16 17 4 5 6 7 8 24 25 26 27 28 29 30 31 32 33 34 9 10 11 35 12 36 13 37 13 38 15 39 40 18 19 22 23 41 20 21 20 42 21 43 44 45 46 47 48 49 50 51 1.4064 1.4771 1.4908 1.4029 1.5739 1.5503 1.5504 1.5525 1.5218 1.1088 1.109 1.1046 1.1065 1.1073 1.1047 1.1072 1.1065 1.1064 1.1069 1.1069 1.423 1.4165 1.407 1.0967 1.4143 1.097 1.417 1.0945 1.4168 1.094 1.5127 1.1119 1.1093 1.418 1.4143 1.5319 1.5392 1.1099 1.4177 1.4197 1.4074 1.0971 1.4116 1.0949 1.0942 1.0939 1.105 1.1032 1.1042 1.1056 1.1034 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 4 4 4 5 5 6 3 3 3 8 8 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 15 15 39 14 14 18 2 2 2 22 22 23 2 2 20 15 15 20 15 15 21 17 17 18 17 17 19 16 16 16 46 46 47 16 16 16 49 49 50 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 17 5 6 7 6 7 7 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 10 10 11 35 35 12 36 36 13 37 37 13 38 38 11 12 12 15 39 40 39 40 40 18 19 19 22 23 41 23 41 41 20 21 21 20 42 42 21 43 43 18 44 44 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.2685 119.5523 110.6676 110.7193 107.5443 109.4178 109.2124 109.2377 116.574 107.2246 107.3006 109.3585 109.329 106.5936 111.3188 110.3926 111.1273 108.0219 108.0425 107.8028 111.3299 111.0807 110.4188 108.067 108.0067 107.8032 110.784 111.1313 111.1335 107.8697 107.8508 107.9278 121.2478 121.4314 117.3177 121.6762 119.2581 119.0639 122.0362 119.176 118.7872 119.8918 121.4785 118.6285 119.3579 119.3107 121.331 115.4376 124.8439 119.7182 108.4876 108.3001 109.9738 111.1529 110.7173 108.1773 120.4195 121.0984 118.4478 104.8724 110.2224 108.4247 112.9713 109.5028 110.6148 115.0523 125.3547 119.5805 121.0437 119.8695 119.0865 121.2633 119.0614 119.6653 120.0186 118.5402 121.4351 119.6415 121.2889 119.0692 110.2957 110.6293 110.2716 108.6961 108.5805 108.3066 110.2207 111.8348 109.9156 108.2219 108.3943 108.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 17 17 17 16 16 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 24 24 25 25 4 4 10 10 4 4 9 9 8 8 35 35 8 8 36 36 9 9 37 37 10 10 38 38 1 1 39 39 40 40 14 14 19 19 14 14 18 18 2 2 2 23 23 23 41 41 41 2 2 2 22 22 22 41 41 41 2 2 21 21 2 2 20 20 15 15 42 42 15 15 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 14 14 14 16 16 16 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 11 12 15 39 40 22 23 41 20 21 8 24 25 8 24 25 8 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 10 9 10 9 10 11 35 11 35 12 36 12 36 13 37 13 37 13 38 13 38 1 12 1 12 1 11 1 11 18 19 18 19 18 19 20 42 20 42 21 43 21 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 44 18 44 19 45 19 45 17 44 17 44 17 45 17 -177.0026 2.7929 175.1132 54.36 -63.6617 160.5084 -77.6111 43.6006 178.4246 -2.8756 -60.6005 62.2949 176.4824 60.9047 -176.2 -62.0125 -179.8176 -56.9223 57.2652 62.1172 -177.923 -58.3626 -60.1523 59.8075 179.3679 -179.6775 -59.7177 59.8427 -61.9702 58.5165 178.0645 60.2683 -179.2449 -59.697 179.7779 -59.7354 59.8125 179.9449 -60.15 60.062 59.8014 179.7065 -60.0814 -59.835 60.0701 -179.7178 -89.567 91.091 148.6519 -30.6901 32.2916 -147.0504 -179.7889 -0.2869 -0.4207 179.0812 179.9178 0.1959 0.5509 -179.1709 0.1499 179.7522 -179.353 0.2494 -0.4065 179.8325 179.3165 -0.4446 179.8177 0.011 0.2041 -179.6026 -179.6745 0.1128 0.0815 179.8689 140.1354 -42.0255 -100.8933 76.9458 19.3693 -162.7916 177.1188 -3.0958 -0.7768 179.0086 -177.5304 3.6203 0.3502 -178.4991 -179.3351 -59.043 60.7473 60.5976 -179.1104 -59.32 -63.1691 57.1229 176.9133 179.3384 58.9025 -61.2473 -63.7103 175.8538 55.704 59.442 -60.9938 178.8563 178.6713 -0.4461 -0.1094 -179.2267 -178.9547 0.8387 -0.3091 179.4843 0.6628 179.7541 -179.1242 -0.033 0.1862 -179.6118 179.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0001334 0.0642135 0.0630953 -9.95023 -9.90347 -9.90135 -9.89991 -9.89806 -9.89770 -9.89487 -9.89388 -9.89339 -9.89329 -9.89205 -9.88979 -9.88816 -9.88509 -9.88330 -9.86985 -9.86689 -9.86649 -0.97310 -0.97135 -0.78377 -0.77545 -0.74051 -0.72893 -0.69974 -0.68003 -0.67614 -0.66766 -0.63246 -0.62107 -0.61002 -0.60869 -0.59081 -0.56960 -0.55235 -0.53768 -0.51652 -0.51154 -0.48363 -0.48098 -0.46720 -0.43920 -0.43343 -0.41792 -0.41443 -0.41218 -0.40210 -0.39809 -0.39501 -0.38956 -0.38303 -0.38161 -0.37265 -0.37254 -0.36714 -0.35009 -0.34739 -0.34287 -0.33780 -0.33451 -0.33146 -0.32372 -0.32253 -0.31419 -0.31105 -0.30889 -0.30604 -0.30389 -0.29584 -0.28731 -0.27531 -0.27175 -0.27099 -0.26904 -0.26576 -0.25627 -0.22593 -0.22179 -0.18309 -0.17885 -0.03287 -0.02920 -0.02007 -0.01303 0.06662 0.06946 0.08519 0.08714 0.09320 0.09695 0.10041 0.10800 0.10903 0.11361 0.12106 0.12194 0.12405 0.13151 0.13441 0.14295 0.14614 0.14969 0.15246 0.15600 0.15787 0.16181 0.16476 0.16620 0.17266 0.17697 0.17822 0.18095 0.18203 0.18736 0.19100 0.19284 0.19719 0.19987 0.20401 0.20977 0.21405 0.21680 0.21828 0.22130 0.22820 0.23674 0.24245 0.25714 0.26181 0.26501 0.26952 0.27594 0.28050 0.28625 0.28960 0.28988 0.29543 0.30168 0.30301 0.30928 0.32070 0.32320 0.32549 0.32878 0.33533 0.33847 0.34083 0.34549 0.34946 0.35209 0.35514 0.36156 0.36298 0.36910 0.37640 0.37901 0.38224 0.38439 0.39106 0.39433 0.40030 0.40738 0.40891 0.41199 0.41922 0.42404 0.43143 0.43483 0.43559 0.44285 0.44590 0.44979 0.45772 0.45959 0.46863 0.47573 0.49407 0.49716 0.51360 0.52031 0.52332 0.53682 0.54156 0.54371 0.55474 0.57983 0.59541 0.60849 0.62915 0.64241 0.64923 0.65618 0.66312 0.66948 0.67603 0.68464 0.70060 0.71534 0.73438 0.76326 0.77061 0.79905 0.82590 0.83250 0.85148 0.86513 0.87255 0.88329 0.90342 0.91215 0.92282 0.93711 0.94849 0.96216 0.96324 0.97584 0.98215 0.98674 0.99288 1.01197 1.02450 1.02923 1.04747 1.04941 1.05607 1.06002 1.06440 1.07924 1.08418 1.11099 1.11956 1.12099 1.13062 1.13345 1.13939 1.15024 1.15731 1.16936 1.18450 1.19184 1.20847 1.21898 1.24108 1.24670 1.26205 1.28166 1.29389 1.29755 1.32658 1.35301 1.37009 1.38028 1.39788 1.42917 1.48680 1.51756 1.83242 1.84235 22.32438 22.33876 22.48912 22.51371 22.53261 22.56811 22.58420 22.58922 22.60244 22.62976 22.64353 22.64682 22.65942 22.66056 22.67834 22.69537 22.71223 22.73297 22.74691 22.80630 22.81858 41.58903 41.59281 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 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-0.02965 0.09926 -0.35938 0.10447 -0.03719 0.08701 -0.09813 0.53798 -0.44225 1.15723 -0.91321 -0.29781 0.20367 0.13228 0.65680 -0.36943 0.18859 -0.16738 -0.08702 0.13575 -0.51151 0.80983 0.26834 -0.06609 0.75972 -1.16343 0.59711 0.09336 -0.05435 -0.32246 0.01090 -0.59479 0.24236 -0.09770 -0.24420 0.17374 -0.05440 0.44132 0.17885 0.21086 -0.16746 0.04471 -0.05828 -0.00744 0.05932 -0.04336 0.05542 0.12017 -0.02022 0.05295 0.00461 0.08242 0.05574 0.00854 -0.00537 -0.10256 -0.00160 0.00194 0.00013 -0.00032 -0.00061 -0.01016 -0.13209 0.07341 0.01078 0.00579 0.00065 0.01724 0.00077 0.00128 0.01284 -0.00688 0.00015 0.00139 0.00251 -0.00224 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.1145 -0.3306 -0.8938 1.4663 -120.8326 -133.1135 -138.7013 6.3703 -7.2829 -6.6557 10.0499 -2.2311 -7.8188 6.3703 -7.2829 -6.6557 151.0459 -19.3104 -17.3709 12.4563 43.6345 -61.5795 27.1509 -6.0456 -10.3099 -10.9006 -20051.9407 -960.9265 -823.9906 2.4579 -361.4873 -283.3460 76.2038 -30.3331 69.8628 -3584.7769 -3631.6428 -291.1628 -56.2022 6.0662 -144.4696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0515764 0.0605971 0.0594864 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 13663 LenP2D= 42049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.665701375039 -965.829517480877 -0.163816105837 -966.131879185755 -0.302361704878 -966.135082044136 -0.003202858382 -966.161064392428 -0.025982348292 -966.162093729750 -0.001029337322 -966.162147858529 -0.000054128779 -966.162172390488 -0.000024531960 -966.162307526997 -0.000135136509 -966.162307213645 0.000000313352 -966.162308041170 -0.000000827526 -966.162308173057 -0.000000131886 -966.162308199446 -0.000000026389 -966.162308200744 -0.000000001298 -966.162308200843 -0.000000000099 -966.162308200874 -0.000000000032 -966.162308201 16 9.621437509886e+02 -5.787416892817e+03 2.089276855398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38458602e-01 -1.30053227e-01 -3.51640351e-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 50 51 8 8 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 0.009069860 0.001423606 0.000516130 0.012583586 0.003592311 0.005299367 -0.006775594 -0.000098900 -0.001668522 -0.005542702 -0.001786333 -0.006319468 0.003252218 0.001647590 0.001737359 0.003342371 -0.000520469 0.002333600 0.000615464 0.000608831 0.001856222 -0.008588199 -0.000876764 -0.006147155 -0.002780991 0.004378744 -0.001908711 -0.000874690 -0.004250481 0.000994409 -0.000701338 -0.000885076 0.000602754 0.001252574 -0.004238356 0.002241273 0.001729624 0.012208197 -0.004100992 -0.000781870 0.006697988 -0.002882130 -0.005393975 -0.008009414 0.005590933 0.003334910 -0.000031305 0.007483291 -0.001067006 -0.007572528 0.010277977 -0.005016711 -0.004201149 0.002545641 -0.005314966 0.001014722 -0.007508067 0.001219912 0.001141823 -0.001724557 0.000048804 0.001908960 -0.002597273 0.004982127 0.006773522 0.000492173 0.000044548 -0.004500824 -0.007702122 -0.000912167 -0.000999513 0.002504535 -0.000615304 0.002266750 0.001392234 0.005247045 0.000183901 0.001512128 -0.005470692 0.002997851 0.005148939 -0.002403721 -0.007982206 -0.003118954 0.005170518 0.000139435 0.001577219 -0.001670222 0.004996099 -0.007037668 -0.005576935 0.000995403 0.005824634 -0.003895038 0.002161088 0.006435370 -0.000365157 0.005256168 -0.006701368 -0.001141425 -0.008096719 -0.002613151 -0.002505896 0.002889216 -0.001973392 -0.002969473 -0.003310468 -0.000196617 0.003795022 0.002709123 -0.000430825 0.003918403 -0.005591422 0.002233278 -0.001349943 -0.004647667 0.000406361 0.002738690 -0.004805233 0.002498424 0.004246190 0.000646554 -0.000764161 -0.002270888 -0.002488280 0.003182192 -0.000874401 0.000349273 -0.000245439 0.003615660 0.000065378 0.002603894 0.001781617 0.002882751 -0.004789351 0.003773681 0.003924202 -0.004679382 -0.002750870 0.002922611 0.001492455 0.000251228 -0.004800377 -0.001007890 0.003077237 0.004402828 -0.004465803 -0.004236568 -0.000639958 -0.002473170 0.002755454 -0.000851482 0.004273376 0.012583586 0.004078321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.173628488835 -966.173641259940 -0.000012771105 -966.173641217611 0.000000042329 -966.173641311587 -0.000000093977 -966.173641322078 -0.000000010491 -966.173641323863 -0.000000001785 -966.173641323954 -0.000000000091 -966.173641323951 0.000000000003 -966.173641324 8 9.610725436479e+02 -5.725847943079e+03 2.059086461586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.784584 -18.783040 -9.962990 -9.961336 -9.956525 -9.954674 -9.908907 -9.908300 -9.906436 -9.904064 -9.903348 -9.901354 -9.900718 -9.899898 -9.899376 -9.898191 -9.896196 -9.892103 -9.890025 -9.888891 -9.876146 -9.872360 -9.872092 -0.960058 -0.958147 -0.778593 -0.770375 -0.736554 -0.724348 -0.696730 -0.676397 -0.671736 -0.668385 -0.629314 -0.620677 -0.608062 -0.605957 -0.592486 -0.565100 -0.550090 -0.536871 -0.516964 -0.510955 -0.479150 -0.478120 -0.465572 -0.436761 -0.430211 -0.415360 -0.411773 -0.411503 -0.399021 -0.394982 -0.392090 -0.389176 -0.382121 -0.381236 -0.370661 -0.369250 -0.366596 -0.352594 -0.347431 -0.341629 -0.339215 -0.335945 -0.329106 -0.324733 -0.322518 -0.315191 -0.312640 -0.309448 -0.306704 -0.303530 -0.296976 -0.286627 -0.274898 -0.271946 -0.269846 -0.269264 -0.268018 -0.255299 -0.225122 -0.220650 -0.187469 -0.182299 -0.037147 -0.033497 -0.026486 -0.019556 0.058401 0.060324 0.079851 0.084424 0.088886 0.095064 0.097459 0.103012 0.105254 0.111020 0.118029 0.119272 0.120902 0.127956 0.132381 0.140710 0.143050 0.146317 0.147941 0.151587 0.157041 0.157545 0.159048 0.163138 0.166566 0.170320 0.171221 0.173243 0.174764 0.181570 0.182207 0.186366 0.191341 0.191885 0.192928 0.203535 0.205766 0.210488 0.211185 0.215361 0.223024 0.234351 0.235118 0.253886 0.256834 0.257492 0.264261 0.271583 0.275278 0.281539 0.283773 0.287563 0.291375 0.296860 0.300193 0.303321 0.314988 0.316664 0.322075 0.324094 0.326304 0.335949 0.337279 0.340102 0.343455 0.348282 0.348976 0.356332 0.358562 0.362751 0.367663 0.377139 0.378788 0.380956 0.390190 0.392876 0.397648 0.398167 0.400938 0.405184 0.412283 0.416687 0.419710 0.426180 0.427858 0.436139 0.439391 0.441848 0.445043 0.446946 0.463676 0.467435 0.480333 0.488116 0.504948 0.508736 0.512129 0.531192 0.534407 0.535359 0.544935 0.571960 0.579317 0.596495 0.614339 0.623640 0.630400 0.643738 0.645759 0.656852 0.667714 0.674274 0.697847 0.712722 0.729486 0.758004 0.764656 0.792938 0.820311 0.829089 0.845934 0.854666 0.867337 0.879368 0.901335 0.907530 0.919660 0.928475 0.938436 0.947423 0.958274 0.967792 0.973784 0.977961 0.985397 1.011557 1.016275 1.025577 1.040215 1.044427 1.049531 1.053860 1.057309 1.069368 1.073380 1.097498 1.108874 1.114734 1.117201 1.120190 1.138479 1.143675 1.152271 1.164007 1.179798 1.187559 1.203465 1.213207 1.227333 1.237490 1.265462 1.271195 1.286405 1.289002 1.304903 1.340244 1.358354 1.375353 1.388583 1.418377 1.476567 1.505746 1.814906 1.824353 22.316398 22.336156 22.485848 22.507981 22.525142 22.560090 22.579491 22.583437 22.598387 22.621054 22.635458 22.638130 22.650443 22.652203 22.667286 22.684612 22.700900 22.720044 22.728296 22.787922 22.799445 41.576567 41.580955 29.115996 29.116012 15.960927 15.957077 15.956812 15.957836 15.954428 15.961718 15.955041 15.954545 15.954462 15.955451 15.954465 15.954367 15.954526 15.954833 15.954360 15.956225 15.956048 15.956622 15.956585 15.956493 15.956556 2.520498 2.510849 1.516869 1.511749 1.373402 1.531669 1.613125 1.604496 1.600006 1.662482 1.412847 1.634283 1.336101 1.329493 1.604758 1.474815 1.485420 1.583466 1.537002 1.423711 1.254468 1.297069 1.478199 1.370651 1.230231 1.234149 1.260639 1.173398 1.284925 0.990146 1.233941 1.159469 1.183428 1.219374 1.160897 1.169906 1.216271 1.286574 1.064360 1.183960 1.132717 1.145697 1.155779 1.416409 1.389246 1.272491 1.214795 1.051810 1.278123 1.345451 1.452459 1.342407 1.911425 1.276192 1.933509 1.462747 1.504406 1.538437 1.141141 1.139051 1.724526 1.676970 1.366492 1.397201 1.638241 1.620991 2.012927 2.019387 1.180799 1.235833 1.283451 1.225793 1.363882 1.554861 1.324305 1.178255 1.323191 1.077977 1.192577 1.212214 1.168204 1.224044 1.144230 1.128529 1.042408 1.230249 1.168046 1.493935 1.175637 1.035074 1.278532 1.365152 1.133168 1.239534 1.081362 1.295807 1.150951 1.289028 1.438890 1.413171 1.352454 1.219119 1.407201 1.254267 1.445094 1.314273 1.255361 1.317206 1.349861 1.452523 1.692200 1.424189 1.395991 1.622739 1.364338 1.252037 1.301557 1.189656 1.471273 1.413068 1.323202 1.494506 1.510239 1.522474 1.458924 1.199360 1.601824 1.451999 1.428058 1.573075 1.673134 1.567665 1.531014 1.636839 1.538199 1.674411 1.693080 1.929102 1.615407 1.866273 1.630260 1.107346 2.220273 1.900324 1.945416 2.206569 2.244178 1.911068 1.994455 2.072083 2.054325 2.504711 1.689752 2.005425 2.272726 2.314402 1.768405 2.015116 2.110533 1.986506 1.969446 2.250590 1.923144 1.915962 1.991963 2.119595 1.773155 2.141522 1.736113 2.133902 2.784707 2.660595 3.226273 2.599076 2.095897 2.581177 2.001342 2.313130 1.965893 1.709920 2.257075 2.400107 2.267057 2.314802 2.652143 2.786041 2.838304 3.086222 2.686248 2.688365 2.842054 2.828751 2.828425 2.818583 2.822241 2.855790 3.106393 2.994922 3.030234 3.108740 3.060441 2.833101 2.985218 2.976964 2.746059 3.010101 3.001123 2.977662 2.633669 2.715400 2.827622 2.640328 2.702293 2.751874 2.642470 2.730627 2.655280 2.621968 2.636837 2.785603 2.703975 2.810656 2.766017 2.748670 2.623495 2.705358 2.766878 2.744206 2.678044 2.670014 2.624227 2.990143 2.854341 2.784976 2.854841 2.847068 2.954438 3.022086 5.414279 5.372161 57.406097 57.408241 57.413637 57.416673 57.409703 57.405454 57.408229 57.408647 57.400062 57.378585 57.392958 57.395952 57.397794 57.399776 57.388529 57.373958 57.391730 57.398236 57.398736 57.382574 57.383783 105.841455 105.841282 9.610725436479D+02 PT4122.200S 2017-10-16T11:58:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85933 0.94315 0.90794 1.02116 1.14602 1.27875 0.22008 0.32642 0.43733 1.13229 0.85935 0.94168 0.90747 1.04800 1.22702 1.17583 0.22681 0.39010 0.36030 1.17440 0.81409 0.73133 0.44427 0.85177 0.85833 0.85120 -0.01189 -0.05142 -0.00906 1.17426 0.81408 0.72032 0.69965 0.87341 0.92234 0.88347 0.07847 0.29893 0.16057 1.17423 0.81424 0.72556 0.69856 0.93042 0.89915 0.89202 0.23882 0.18503 0.18778 1.17423 0.81424 0.72548 0.69919 0.92936 0.87577 0.91670 0.23429 0.14734 0.22896 1.17425 0.81423 0.72709 0.68907 0.87469 0.92250 0.91866 0.15036 0.24032 0.22734 1.17433 0.81395 0.75295 0.37714 0.90900 0.90314 0.79639 -0.13999 -0.24583 0.15363 1.17437 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 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0.246714 0.216138 0.218845 0.196128 0.230511 0.251126 0.249446 0.236857 0.203520 0.235447 0.224903 0.211881 0.244308 0.228386 0.00000 3.77280927e-01 -1.43770248e-01 -4.24012690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9590 -0.3654 -1.0777 1.4882 -118.7381 -134.1046 -139.2604 7.1142 -7.7946 -7.0029 11.9629 -3.4036 -8.5594 7.1142 -7.7946 -7.0029 147.1515 -26.7589 -25.3825 11.5064 49.2115 -74.5255 25.6194 -9.5164 -13.8597 -11.7992 -21177.6337 -887.9483 -838.0313 74.3928 -442.4848 -261.5253 90.1068 -25.0190 83.1192 -3798.3089 -3873.0224 -279.8627 -63.1347 10.1153 -136.7748 0 -966.1736413 5.569E-9 1.394E-5 8.894139,-2.5304587,-6.3636803,5.2892686,-5.7951072,-5.2065144 C01 [X(C21H28O2)] 0.3772809 -0.1437702 -0.4240127 @ 0.000019869 0.000023279 0.000005474 -0.000003713 -0.000045945 0.000035853 0.000001762 -0.000001695 -0.000013864 -0.000007399 -0.000000324 -0.000029831 0.000011523 -0.000009738 0.000021898 0.000008697 0.000019527 0.000023926 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-0.000003967 0.000004260 0.000005179 0.000005087 -0.000001678 0.000001558 -0.000000520 0.000001034 0.000006210 -0.000003493 -0.000001929 0.000000654 0.000004211 0.000000774 -0.000007018 -0.000001932 0.000000636 -0.000001660 -0.000005304 0.000006717 -0.000004233 -0.000002252 -0.000003742 -0.000005274 -0.000003213 0.000013245 0.000002370 0.000003199 0.000000309 0.000003161 0.000007080 0.000003517 -0.000001310 -0.000001084 0.000004051 -0.000010512 0.000000275 0.000002442 -0.000001702 -0.000005702 -0.000005024 0.000002754 -0.000002763 -0.000014231 -0.000008377 0.000003024 -0.000004996 0.000001372 0.000010457 0.000010689 0.000014424 0.000013620 0.000007475 -0.000000487 0.000010795 0.000004858 284.22349999999983 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182922 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18215.inp" -scrdir="/scratch/" chk=000182922-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182922 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 16 16 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 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 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 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 (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| 0.000135 0.000045 0.069345 0.024182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.356266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.5153067010 286 664 286 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,5,6,7,9,10,18,19,11,12,20,21,4,14,16,8,15,13,17,3,1,2/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:51OOCCCCCC3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s10;s1s11s12;s1;s14;s2;s2;s15;s15;s17s18;s17s19;s16;s16;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0515765 0.0605971 0.0594864 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= 18915 NPrTT= 94962 LenC2= 13663 LenP2D= 42049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.705982244216 -965.857449730574 -0.151467486358 -966.143330842589 -0.285881112015 -966.146070463954 -0.002739621366 -966.172386946031 -0.026316482076 -966.173443925443 -0.001056979412 -966.173491048829 -0.000047123387 -966.173514497302 -0.000023448473 -966.173592531318 -0.000078034016 -966.173592089445 0.000000441873 -966.173593071406 -0.000000981961 -966.173593168770 -0.000000097363 -966.173593199414 -0.000000030645 -966.173593200168 -0.000000000754 -966.173593200254 -0.000000000085 -966.173593200231 0.000000000023 -966.173593200 16 9.610728196050e+02 -5.725848537608e+03 2.059086818101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037227. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.37D+02 1.14D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.60D+02 1.88D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.86D-01 5.56D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.66D-04 8.34D-04. 81 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.41D-08 6.61D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 7.00D-13 8.71D-08. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.40D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 699 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.982 3.950 210.858 -13.761 -2.379 155.402 541.313 1.346 421.845 -41.911 -10.988 258.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4583S 2017-10-16T12:18:08.000+02:00 -18.78458 -18.78304 -9.96299 -9.96134 -9.95651 -9.95467 -9.90890 -9.90830 -9.90642 -9.90406 -9.90334 -9.90135 -9.90071 -9.89989 -9.89937 -9.89819 -9.89620 -9.89211 -9.89002 -9.88888 -9.87615 -9.87236 -9.87209 -0.96006 -0.95815 -0.77859 -0.77037 -0.73655 -0.72435 -0.69673 -0.67640 -0.67173 -0.66838 -0.62931 -0.62068 -0.60806 -0.60595 -0.59248 -0.56510 -0.55009 -0.53687 -0.51696 -0.51095 -0.47914 -0.47811 -0.46557 -0.43676 -0.43021 -0.41536 -0.41177 -0.41150 -0.39902 -0.39498 -0.39209 -0.38917 -0.38212 -0.38124 -0.37066 -0.36925 -0.36660 -0.35259 -0.34743 -0.34162 -0.33921 -0.33594 -0.32911 -0.32473 -0.32252 -0.31519 -0.31264 -0.30945 -0.30670 -0.30353 -0.29697 -0.28663 -0.27490 -0.27194 -0.26985 -0.26926 -0.26802 -0.25530 -0.22512 -0.22065 -0.18747 -0.18230 -0.03714 -0.03349 -0.02648 -0.01955 0.05841 0.06032 0.07985 0.08442 0.08889 0.09507 0.09746 0.10301 0.10526 0.11102 0.11803 0.11927 0.12091 0.12796 0.13238 0.14071 0.14305 0.14632 0.14794 0.15159 0.15704 0.15755 0.15905 0.16315 0.16657 0.17032 0.17122 0.17324 0.17477 0.18158 0.18220 0.18637 0.19135 0.19189 0.19293 0.20354 0.20577 0.21049 0.21118 0.21536 0.22303 0.23436 0.23512 0.25390 0.25685 0.25750 0.26427 0.27158 0.27528 0.28154 0.28378 0.28757 0.29138 0.29687 0.30020 0.30334 0.31498 0.31666 0.32207 0.32409 0.32629 0.33596 0.33728 0.34010 0.34347 0.34829 0.34898 0.35633 0.35855 0.36275 0.36768 0.37713 0.37878 0.38097 0.39024 0.39288 0.39766 0.39819 0.40094 0.40519 0.41231 0.41669 0.41973 0.42618 0.42786 0.43615 0.43941 0.44188 0.44506 0.44697 0.46371 0.46742 0.48034 0.48811 0.50495 0.50874 0.51212 0.53117 0.53441 0.53534 0.54497 0.57194 0.57935 0.59650 0.61434 0.62365 0.63040 0.64373 0.64572 0.65685 0.66771 0.67429 0.69785 0.71276 0.72948 0.75799 0.76465 0.79297 0.82032 0.82909 0.84594 0.85466 0.86734 0.87937 0.90135 0.90751 0.91967 0.92848 0.93843 0.94742 0.95828 0.96780 0.97379 0.97796 0.98540 1.01155 1.01628 1.02559 1.04021 1.04444 1.04952 1.05386 1.05731 1.06937 1.07339 1.09751 1.10887 1.11473 1.11720 1.12019 1.13848 1.14367 1.15227 1.16401 1.17980 1.18755 1.20346 1.21321 1.22733 1.23749 1.26543 1.27120 1.28641 1.28900 1.30491 1.34024 1.35834 1.37535 1.38857 1.41836 1.47655 1.50576 1.81490 1.82435 22.31640 22.33616 22.48585 22.50798 22.52515 22.56009 22.57950 22.58344 22.59839 22.62106 22.63547 22.63813 22.65044 22.65220 22.66729 22.68461 22.70091 22.72005 22.72830 22.78793 22.79945 41.57657 41.58095 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 O O 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 -0.278403 -0.283476 0.317326 -0.594663 -0.722547 -0.722837 -0.716354 0.497177 -0.380181 -0.414392 -0.398646 -0.363752 0.354026 -0.440281 0.453917 0.024705 0.373320 -0.422785 -0.383277 -0.390449 -0.358056 -0.692663 -0.690698 0.203585 0.203223 0.236821 0.208070 0.199719 0.238115 0.200181 0.207982 0.213233 0.209443 0.208991 0.233303 0.229248 0.247024 0.246664 0.216100 0.218812 0.196141 0.230525 0.251136 0.249437 0.236841 0.203506 0.235432 0.224881 0.211885 0.244303 0.228393 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 O O C C C C C C C C C C C C C C C C C C C C C -0.278403 -0.283476 0.317326 -0.187855 -0.077937 -0.076560 -0.084688 0.497177 -0.146879 -0.185144 -0.151622 -0.117088 0.354026 -0.005369 0.453917 0.220846 0.373320 -0.192260 -0.132142 -0.141012 -0.121215 -0.028845 -0.006118 0.00000 -3.71628223e-01 -1.67035596e-01 -4.20485088e-01 3.74982443e+02 3.94957734e+00 2.10857642e+02 -1.37605649e+01 -2.37944464e+00 1.55402307e+02 -10.1391 -1.7871 -0.0014 -0.0008 0.0013 3.1052 11.7026 15.6183 25.7970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1943 15.4036 25.4307 39.8837 50.8457 58.4976 76.3640 86.5710 99.0876 122.4532 152.1115 169.1130 178.6705 189.7333 204.6425 225.0510 235.3213 262.5370 268.9174 279.5734 286.0378 317.4964 326.4631 345.5210 351.4973 364.7274 380.4364 403.6788 411.9927 415.8725 421.4566 449.8320 457.2204 463.1114 510.8101 521.6626 553.1324 598.5214 629.3618 635.8416 697.9507 713.7536 728.6228 747.0126 773.1180 808.7903 816.0522 820.4385 824.0979 839.8141 845.6295 854.0044 886.6200 899.6723 921.6741 926.6123 929.6667 929.8466 938.7510 940.2035 941.8652 942.8196 960.3991 964.4436 965.4834 1003.3006 1004.7954 1008.2587 1022.9498 1026.1181 1104.8015 1108.3937 1121.1084 1147.0142 1150.3394 1173.9461 1179.2158 1184.7976 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