Gaussian 09 GINC-KIMIK2122 CBGUSER 000002543 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17709.inp" -scrdir="/scratch/" chk=000002543.chk nprocshared=4 mem=4GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000002543 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 3 7 14 46 4 8 9 5 13 6 15 7 14 12 24 25 26 27 28 29 11 12 17 16 30 31 32 20 33 17 18 34 19 35 36 37 20 22 21 38 39 40 23 41 42 43 44 45 47 48 49 1.4467 1.3684 1.3648 0.9721 1.5269 1.5403 1.5386 1.4111 1.4072 1.471 1.4074 1.402 1.4061 1.3992 1.0945 1.0967 1.0971 1.0964 1.0955 1.0962 1.4907 1.3904 1.39 1.54 1.0961 1.0981 1.0876 1.3928 1.0862 1.3988 1.3957 1.0832 1.5319 1.0974 1.0973 1.0881 1.3876 1.4916 1.5292 1.0964 1.0964 1.0866 1.5205 1.094 1.096 1.0954 1.0953 1.0946 1.0946 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 1 1 1 4 4 8 3 3 5 4 4 6 5 5 7 1 1 6 3 3 3 24 24 25 3 3 3 27 27 28 11 11 12 10 10 10 16 16 30 7 7 10 4 4 20 2 2 6 5 5 18 11 11 11 19 19 35 10 10 14 15 15 20 16 16 16 21 21 38 13 13 18 19 19 19 23 23 41 18 18 18 43 43 44 21 21 21 47 47 48 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 46 4 8 9 8 9 9 5 13 13 6 15 15 7 14 14 6 12 12 24 25 26 25 26 26 27 28 29 28 29 29 12 17 17 16 30 31 30 31 31 10 32 32 20 33 33 6 17 17 18 34 34 19 35 36 35 36 36 14 37 37 20 22 22 21 38 39 38 39 39 18 40 40 23 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 117.2617 110.4114 114.078 103.4659 107.9395 112.2419 109.9807 108.8133 118.7873 121.6057 119.5475 118.1915 118.4419 123.365 118.9247 123.8104 117.2639 122.5907 115.7863 121.5901 112.9286 110.7754 110.7187 108.2971 107.4833 106.359 111.3909 111.8408 110.8321 107.7259 106.3964 108.4317 120.1681 120.2428 119.5883 114.4254 107.6349 109.3549 110.4378 109.3104 105.2691 120.0007 119.6885 120.3066 120.9567 120.9968 118.0446 123.9749 114.5904 121.3316 121.3081 122.4254 116.1969 112.806 109.7048 109.4154 109.678 108.5861 106.4439 120.1921 119.3551 120.45 119.9599 120.09 119.9498 111.2146 109.7223 108.8976 109.9959 109.7679 107.1479 119.7524 119.299 120.9485 111.4797 111.055 110.0545 107.3196 109.2802 107.5279 111.5252 110.8234 110.0761 107.0174 108.4132 108.8825 110.9769 110.2951 111.0168 108.0508 108.3029 108.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 7 7 7 3 3 46 46 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 13 13 3 3 5 5 4 4 15 15 4 4 6 6 5 5 14 14 5 5 7 7 1 1 6 6 12 12 12 17 17 17 11 11 17 17 11 11 12 12 10 10 10 30 30 30 31 31 31 4 4 33 33 2 2 6 6 5 5 34 34 11 11 11 35 35 35 36 36 36 15 15 22 22 15 15 15 20 20 20 16 16 16 38 38 38 39 39 39 19 19 19 41 41 41 42 42 42 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 3 3 7 7 14 14 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 13 13 13 13 6 6 6 6 15 15 15 15 7 7 7 7 14 14 14 14 12 12 12 12 11 11 11 11 11 11 12 12 12 12 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 4 8 9 6 12 6 17 5 13 5 13 5 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 20 33 20 33 7 14 7 14 18 34 18 34 1 12 1 12 2 17 2 17 10 32 10 32 16 30 31 16 30 31 7 32 7 32 14 37 14 37 19 35 36 19 35 36 19 35 36 18 40 18 40 10 37 10 37 20 22 20 22 21 38 39 21 38 39 21 38 39 13 40 13 40 43 44 45 43 44 45 23 41 42 23 41 42 23 41 42 47 48 49 47 48 49 47 48 49 37.4471 159.6766 -85.105 -25.7216 156.3346 179.4672 3.1251 -25.3664 157.4528 -142.6442 40.1751 96.0629 -81.1178 170.2928 -68.035 49.7119 -66.2608 55.4115 173.1584 55.6996 177.3718 -64.8813 65.6057 -173.7789 -52.6507 -59.4243 61.191 -177.6808 177.2523 -62.1324 58.9959 1.0259 -179.4132 178.2659 -2.1732 178.9996 -0.4823 1.8399 -177.6421 12.5916 -167.7799 -166.9461 12.6824 1.1843 -175.665 -179.2791 3.8716 -0.3794 177.4471 179.9678 -2.2057 5.5203 -178.3739 -174.8455 1.2602 179.7555 -0.9891 1.7893 -178.9553 -89.6753 33.4723 147.3356 90.0007 -146.8517 -32.9884 179.335 0.0842 -0.3432 -179.5939 179.7398 -0.8614 -0.5824 178.8165 -177.2947 60.1163 -56.3099 61.0827 -61.5063 -177.9325 -54.2817 -176.8706 66.7031 -0.4372 179.4615 179.0596 -1.0416 176.5541 -2.8381 0.1052 -179.287 0.2033 -179.6141 177.2396 -2.5778 -61.05 60.876 177.8625 61.554 -176.52 -59.5335 177.4941 -60.5799 56.4065 -0.5886 179.5144 179.2291 -0.6679 -158.9826 -39.8653 80.6419 21.2 140.3173 -99.1755 -178.4168 61.9601 -56.9918 59.8163 -59.8068 -178.7588 -57.8408 -177.4639 63.5842 60.3476 -179.9427 -60.1567 -177.8411 -58.1313 61.6547 -61.5263 58.1834 177.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 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= 18145 NPrTT= 91512 LenC2= 15007 LenP2D= 46365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.08D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00246 0.00254 0.00350 0.00377 0.00475 0.00524 0.00783 0.00888 0.01336 0.01580 0.01667 0.01678 0.01764 0.01837 0.01960 0.02047 0.02084 0.02085 0.02094 0.02112 0.02151 0.02153 0.02166 0.02199 0.02201 0.02229 0.02300 0.03357 0.03565 0.03604 0.04154 0.04664 0.04755 0.04878 0.04918 0.05411 0.05481 0.05509 0.05541 0.05605 0.05622 0.05689 0.06302 0.07180 0.07280 0.08359 0.08504 0.08664 0.09289 0.09393 0.12217 0.12356 0.12435 0.12822 0.14122 0.15340 0.15945 0.15961 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16045 0.16075 0.16125 0.16342 0.18196 0.21438 0.21922 0.21998 0.22294 0.22479 0.22845 0.23447 0.23650 0.23754 0.24040 0.24789 0.24931 0.24983 0.25065 0.27866 0.28398 0.28659 0.28734 0.29363 0.29826 0.30506 0.30786 0.32846 0.33313 0.33835 0.33903 0.33985 0.33999 0.34020 0.34057 0.34077 0.34097 0.34111 0.34164 0.34168 0.34200 0.34208 0.34224 0.34258 0.34281 0.34283 0.34308 0.34357 0.34502 0.34786 0.35048 0.35146 0.35285 0.35304 0.35653 0.38320 0.38731 0.41110 0.41413 0.43741 0.44347 0.45558 0.45756 0.46076 0.46372 0.47135 0.48824 0.49575 0.50374 0.52732 0.56301 RFO step: Lambda=-2.14261649D-07. 1 2 3 0.00146559 0.00000139 0.00000000 0.00000145 0.00000113 0.00000113 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 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 D125 D126 D127 D128 D129 D130 D131 2.85523 2.64657 2.66995 1.86990 2.89094 2.90200 2.92687 2.70758 2.66514 2.80303 2.68710 2.70359 2.69554 2.66459 2.08520 2.08376 2.08468 2.08600 2.08718 2.08738 2.87291 2.66781 2.67582 2.94154 2.09005 2.09465 2.06802 2.66746 2.06916 2.66941 2.67351 2.06265 2.92420 2.09515 2.09454 2.07711 2.67542 2.87201 2.92444 2.09883 2.09692 2.07230 2.91797 2.09326 2.09654 2.08663 2.08759 2.09272 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2.08582 2.08610 2.06957 2.10186 2.11162 1.99883 1.91004 1.89725 1.90459 1.89363 1.85394 2.09894 2.09243 2.09182 1.96434 1.91868 1.90222 1.90549 1.91292 1.85712 1.94589 1.94435 1.93910 1.88651 1.87490 1.86969 1.93620 1.94720 1.93675 1.88205 1.87765 1.88122 0.84703 2.97616 -1.25250 -0.51601 2.67054 3.09350 -0.05145 -0.65248 2.55414 -2.65171 0.55491 1.41517 -1.66140 2.98861 -1.17388 0.91012 -1.23370 0.88700 2.97100 0.97763 3.09833 -1.10086 1.08739 -3.11252 -1.01680 -0.99207 1.09120 -3.09626 3.04358 -1.15634 0.93939 0.12290 -3.07296 -3.08263 0.00470 3.06674 -0.06343 -0.00955 -3.13972 0.27258 -2.94913 -2.81190 0.24958 0.00137 3.13958 3.08581 -0.05916 -0.07435 3.01896 3.13846 -0.05141 0.10963 -3.02851 -3.11001 0.03503 3.12813 -0.02318 0.03255 -3.11875 -1.52874 0.59460 2.64275 1.55990 -2.59994 -0.55179 3.09531 -0.03630 0.00537 -3.12624 -3.11102 0.03654 -0.02098 3.12658 -3.08327 1.05844 -0.95403 1.07409 -1.06738 -3.07985 -0.95523 -3.09671 1.17400 0.00825 -3.13180 3.13849 -0.00157 -3.13835 -0.00272 -0.00024 3.13538 -0.00270 -3.12712 -3.14089 0.01787 -1.13699 1.00767 3.02546 0.99789 -3.14063 -1.12284 3.02636 -1.11216 0.90563 -0.00206 3.13800 3.12226 -0.02087 -2.81085 -0.70168 1.38151 0.34833 2.45750 -1.74249 -3.04738 1.10771 -0.92147 1.08820 -1.03990 -3.06908 -0.92467 -3.05276 1.20124 1.05002 -3.13437 -1.03626 -3.09761 -0.99882 1.09929 -1.06981 1.02898 3.12709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.006096 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.496737e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 3 7 14 46 4 8 9 5 13 6 15 7 14 12 24 25 26 27 28 29 11 12 17 16 30 31 32 20 33 17 18 34 19 35 36 37 20 22 21 38 39 40 23 41 42 43 44 45 47 48 49 1.5109 1.4005 1.4129 0.9895 1.5298 1.5357 1.5488 1.4328 1.4103 1.4833 1.422 1.4307 1.4264 1.41 1.1034 1.1027 1.1032 1.1039 1.1045 1.1046 1.5203 1.4117 1.416 1.5566 1.106 1.1084 1.0943 1.4116 1.095 1.4126 1.4148 1.0915 1.5474 1.1087 1.1084 1.0992 1.4158 1.5198 1.5475 1.1107 1.1096 1.0966 1.5441 1.1077 1.1094 1.1042 1.1047 1.1074 1.1065 1.1055 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 3 14 1 1 1 4 4 8 3 3 5 4 4 6 5 5 7 1 1 6 3 3 3 24 24 25 3 3 3 27 27 28 11 11 12 10 10 10 16 16 30 7 7 10 4 4 20 2 2 6 5 5 18 11 11 11 19 19 35 10 10 14 15 15 20 16 16 16 21 21 38 13 13 18 19 19 19 23 23 41 18 18 18 43 43 44 21 21 21 47 47 48 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 46 4 8 9 8 9 9 5 13 13 6 15 15 7 14 14 6 12 12 24 25 26 25 26 26 27 28 29 28 29 29 12 17 17 16 30 31 30 31 31 10 32 32 20 33 33 6 17 17 18 34 34 19 35 36 35 36 36 14 37 37 20 22 22 21 38 39 38 39 39 18 40 40 23 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 116.3217 109.7623 108.9797 102.8261 107.8127 114.6244 110.7603 111.323 119.1317 121.2035 119.5584 118.2872 118.3601 123.2751 118.2009 126.4441 115.2097 120.9821 115.8719 123.0932 111.1856 110.8465 108.9725 109.0833 108.1279 108.5469 110.9965 109.9289 110.1957 107.9513 108.7641 108.9456 120.9386 120.7527 118.2419 112.3377 109.5506 110.103 109.2876 108.4562 106.9522 120.204 118.5094 121.2843 121.1526 119.7177 119.1264 118.4503 119.3179 122.2315 122.0825 118.6122 119.305 113.8223 108.9459 108.419 109.6427 109.4147 106.3192 120.9579 119.507 119.5343 118.584 120.4318 120.9768 114.5124 109.4339 108.7199 109.1215 108.4999 106.2249 120.2601 119.8886 119.8512 112.5536 109.9305 108.989 109.1705 109.6024 106.4074 111.496 111.4055 111.1008 108.0816 107.421 107.13 110.9388 111.5677 110.9715 107.8302 107.5804 107.7821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 7 7 7 3 3 46 46 1 1 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 13 13 3 3 5 5 4 4 15 15 4 4 6 6 5 5 14 14 5 5 7 7 1 1 6 6 12 12 12 17 17 17 11 11 17 17 11 11 12 12 10 10 10 30 30 30 31 31 31 4 4 33 33 2 2 6 6 5 5 34 34 11 11 11 35 35 35 36 36 36 15 15 22 22 15 15 15 20 20 20 16 16 16 38 38 38 39 39 39 19 19 19 41 41 41 42 42 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 3 3 7 7 14 14 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 13 13 13 13 6 6 6 6 15 15 15 15 7 7 7 7 14 14 14 14 12 12 12 12 11 11 11 11 11 11 12 12 12 12 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 4 8 9 6 12 6 17 5 13 5 13 5 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 20 33 20 33 7 14 7 14 18 34 18 34 1 12 1 12 2 17 2 17 10 32 10 32 16 30 31 16 30 31 7 32 7 32 14 37 14 37 19 35 36 19 35 36 19 35 36 18 40 18 40 10 37 10 37 20 22 20 22 21 38 39 21 38 39 21 38 39 13 40 13 40 43 44 45 43 44 45 23 41 42 23 41 42 23 41 42 47 48 49 47 48 49 47 48 48.437 170.4561 -71.8426 -29.4586 153.1044 177.2967 -2.8662 -37.3777 146.3903 -151.9525 31.8155 81.0683 -95.1637 171.1363 -67.3439 52.0512 -70.7463 50.7735 170.1685 55.9439 177.4637 -63.1413 62.2797 -178.3595 -58.2708 -56.8724 62.4884 -177.4229 174.3489 -66.2903 53.7984 7.0995 -175.997 -176.6055 0.298 175.6626 -3.6752 -0.5536 -179.8914 15.5664 -169.0421 -161.1743 14.2172 0.0522 179.8793 176.7906 -3.3822 -4.289 172.9583 179.8076 -2.9451 6.3312 -173.5009 -178.1576 2.0104 179.2416 -1.3096 1.8644 -178.6868 -87.4889 34.1706 151.523 89.4855 -148.8549 -31.5026 177.3543 -2.0789 0.3057 -179.1275 -178.2513 2.0793 -1.197 179.1337 -176.7078 60.604 -54.7013 61.4827 -61.2055 -176.5108 -54.7781 -177.4663 67.2284 0.4536 -179.4583 179.7953 -0.1167 -179.8503 -0.1811 -0.0197 179.6496 -0.1534 -179.1753 -179.9794 0.9987 -65.1708 57.6936 173.3135 57.1345 -180.0011 -64.3812 173.3746 -63.761 51.8589 -0.0966 179.8154 178.9198 -1.1682 -160.8384 -39.9964 79.3685 20.1634 141.0053 -99.6298 -174.598 63.4765 -52.7888 62.369 -59.5565 -175.8217 -52.9618 -174.8873 68.8475 60.1624 -179.5874 -59.3759 -177.4825 -57.2323 62.9792 -61.2983 58.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866350 0.000000 1.446735 5.157885 0.000000 2.495417 4.371013 1.526940 0.000000 2.853695 2.990831 2.529399 1.411080 0.000000 2.430000 2.446372 2.841714 2.473070 1.470973 0.000000 1.368435 3.680437 2.404026 2.828730 2.474705 1.401974 0.000000 2.345955 6.543601 1.540326 2.546505 3.761169 4.200530 3.613445 0.000000 2.414877 5.640033 1.538616 2.510870 3.385713 3.569495 3.131798 2.503699 0.000000 3.628983 3.614831 4.789009 5.093067 4.298800 2.829033 2.415814 5.966877 5.196286 0.000000 4.840604 4.821204 6.099432 6.543921 5.789250 4.319687 3.783177 7.176134 6.400631 1.490659 0.000000 2.344376 4.138950 3.630071 4.225486 3.774348 2.445058 1.399164 4.685322 4.118798 1.390363 2.497650 0.000000 3.775484 5.296727 2.562038 1.407229 2.435143 3.767258 4.233735 2.994322 3.282873 6.477868 7.939380 5.630910 0.000000 3.676921 1.364830 4.224622 3.778665 2.538245 1.406094 2.397645 5.599683 4.770270 2.417554 3.784733 2.780030 4.961197 0.000000 4.243770 2.847388 3.816811 2.421483 1.407393 2.534098 3.773847 4.894935 4.590642 5.230228 6.695061 4.964637 2.775766 3.038469 0.000000 5.574599 5.542297 6.713783 7.263298 6.587714 5.153430 4.603895 7.859108 6.665652 2.547978 1.540003 3.373301 8.645301 4.613348 7.521878 0.000000 4.142175 2.325602 5.023883 4.911721 3.815133 2.445276 2.776311 6.346891 5.463324 1.390015 2.498286 2.402868 6.195949 1.398836 4.430385 3.376871 0.000000 5.094354 4.143810 4.331957 2.805235 2.443401 3.809767 4.910676 5.132977 5.055167 6.581951 8.058492 6.197825 2.404834 4.428754 1.395706 8.860036 5.822659 0.000000 6.956210 6.877362 8.158155 8.759609 8.080167 6.629424 6.042512 9.221499 8.108896 3.902357 2.558705 4.734338 10.150164 6.023347 8.988521 1.531850 4.703343 10.343400 0.000000 4.908134 5.209825 3.843544 2.436487 2.819987 4.290269 5.095751 4.344086 4.516383 7.115650 8.605283 6.477160 1.392773 5.225607 2.409898 9.357961 6.579249 1.387563 10.867026 0.000000 7.084740 7.804443 8.396956 9.172433 8.635937 7.192579 6.370973 9.251102 8.450592 4.439834 3.046681 4.981947 10.577043 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3.211859 4.373132 8.922040 9.412441 6.640987 0.000000 4.884423 2.120244 4.719196 3.437448 2.167916 2.773594 4.157623 5.956745 5.293594 5.179081 6.602186 5.166614 3.895580 2.806754 1.091509 7.438651 4.149882 2.169009 8.876687 3.422873 9.765842 2.742421 11.220117 6.368930 5.939595 6.791599 4.800472 5.592539 6.281920 7.224176 6.739307 6.174241 4.990481 0.000000 5.122307 6.011940 6.207438 6.982796 6.515231 5.127431 4.336110 7.213062 5.860415 2.802022 2.184691 3.161987 8.380830 4.850413 7.628126 1.108705 3.821468 8.936737 2.185674 9.258653 2.835838 10.148196 4.240859 8.051356 7.715781 6.847830 5.274154 6.864661 5.529146 2.518312 3.090242 3.031652 8.910412 7.594674 0.000000 5.838027 5.160073 6.803210 7.235791 6.456159 5.039736 4.725057 8.043890 6.441674 2.747283 2.177561 3.721348 8.610178 4.301999 7.314550 1.108382 3.139631 8.687472 2.182488 9.256278 3.541547 9.712846 4.744940 8.841836 8.517605 7.892671 5.618514 7.368530 6.375851 3.090270 2.540220 4.069914 9.307011 7.046989 1.774355 0.000000 5.288866 2.660548 6.159967 5.967731 4.768231 3.471384 3.890359 7.536731 6.299255 2.178598 2.757312 3.425433 7.210400 2.175847 5.189753 3.475710 1.099159 6.595689 4.617354 7.483783 5.709750 7.363911 6.988566 8.349587 7.733770 7.767118 5.460582 7.152035 6.702072 3.730911 2.497058 4.350189 8.133106 4.625218 4.154574 3.038300 0.000000 7.623129 7.027957 8.830562 9.306023 8.495661 7.017372 6.560242 9.917779 8.679420 4.223692 2.830361 5.285912 10.702472 6.198945 9.309811 2.184425 4.814353 10.716467 1.110652 11.343028 2.180482 11.676747 2.831039 10.831476 10.240718 9.652039 7.970868 9.681183 8.510351 3.195893 2.567930 5.347014 11.397814 8.943966 3.101149 2.538625 4.440202 0.000000 7.625626 7.585268 8.705298 9.376996 8.743176 7.308917 6.722971 9.747280 8.279870 4.722824 3.537969 5.503114 10.773606 6.681079 9.693882 2.174392 5.434624 11.060040 1.109642 11.541865 2.171628 12.131266 2.746380 10.573210 10.237223 9.368564 7.588616 9.227896 7.949847 3.878940 3.773219 5.419594 11.366169 9.462280 2.535177 2.449926 5.262704 1.775825 0.000000 5.844127 6.250872 4.736824 3.446570 3.944226 5.425588 6.190371 5.021699 5.453776 8.302160 9.817817 7.587479 2.176644 6.409355 3.431155 10.562990 7.768733 2.180031 12.095355 1.096612 12.731094 2.766407 14.269633 4.721564 4.871693 6.121622 5.723854 5.059623 6.453609 10.168532 10.279232 8.227988 2.490982 4.334039 10.328048 10.340708 8.554373 12.439500 12.624046 0.000000 7.022592 7.889817 8.420396 9.143588 8.601437 7.162561 6.288924 9.184158 8.509112 4.330287 2.907705 4.879020 10.532940 6.749374 9.619440 2.889209 5.455536 10.960141 2.188744 11.364716 1.107704 12.082701 2.175929 10.186702 9.382335 8.733854 8.085488 9.593108 8.160778 2.308508 3.108955 4.472073 11.074673 9.462035 3.231223 3.905917 5.507013 2.513475 3.092004 12.438146 0.000000 6.869346 8.280164 8.135032 9.066681 8.705076 7.310794 6.310073 8.843155 7.953557 4.692822 3.494035 4.965663 10.455609 7.073967 9.857558 2.793153 5.899560 11.158863 2.177862 11.418251 1.109441 12.391015 2.182806 9.756582 9.221706 8.263206 7.567920 8.990519 7.426825 3.069484 4.086830 4.400936 10.889584 9.828592 2.571470 3.778890 6.100740 3.092123 2.553751 12.476854 1.775424 0.000000 7.246910 5.803609 6.394294 4.894673 4.648296 5.983222 7.137051 7.066777 6.982751 8.764085 10.249698 8.424035 4.088408 6.480667 3.447634 11.031612 7.873680 2.181496 12.524113 2.688231 13.358992 1.104198 14.853219 6.940502 6.922899 8.146387 6.889979 6.696139 8.072364 10.775215 10.477993 9.275854 4.772964 3.780346 11.020333 10.636065 8.394603 12.673677 13.052454 2.461221 13.058218 13.292104 0.000000 6.978532 4.390420 6.379724 4.888631 4.144182 5.193533 6.528685 7.374754 6.857358 7.743568 9.163533 7.667286 4.575936 5.329015 2.755160 9.919494 6.669467 2.180750 11.360028 3.391633 12.311943 1.104705 13.756782 7.450821 7.317005 8.376108 6.498058 6.762937 7.949054 9.805946 9.267331 8.635656 5.509233 2.582898 10.044903 9.429377 7.024554 11.404850 11.874047 3.701584 12.037442 12.358681 1.787964 0.000000 6.897266 5.098799 6.389899 4.875186 4.312248 5.446086 6.619009 7.128658 7.229208 7.995910 9.420924 7.779598 4.397347 5.780325 3.005670 10.390373 7.080002 2.178992 11.819515 3.157204 12.598028 1.107420 14.066716 7.263689 6.808976 8.163814 7.075722 7.210068 8.283431 9.897714 9.523348 8.660001 5.250422 3.049793 10.507159 10.069596 7.535746 11.865141 12.461224 3.322077 12.182520 12.633518 1.782646 1.779724 0.000000 5.673682 0.989509 6.061840 5.358782 3.962864 3.265512 4.391507 7.522293 6.223936 3.869999 4.888295 4.642499 6.314924 1.980091 3.800657 5.519616 2.458144 5.076836 6.759445 6.206241 7.905671 5.547845 9.201910 8.137971 7.694363 8.041171 5.349688 6.810024 6.942605 5.798031 4.723087 5.724402 7.356844 2.962838 6.006495 4.902600 2.246079 6.605735 7.274422 7.188645 7.724445 8.207366 6.560408 5.016711 5.792016 0.000000 9.269137 9.880947 10.484257 11.325220 10.817127 9.371962 8.559974 11.294617 10.166383 6.621309 5.230703 7.215438 12.729441 8.868133 11.854390 4.256909 7.568530 13.211670 2.838571 13.604751 2.197686 14.340816 1.106494 12.175623 11.710069 10.738900 9.644031 11.157349 9.664214 5.061939 5.402155 6.820184 13.228628 11.674557 4.413065 4.884183 7.442327 3.216248 2.557600 14.682651 3.102943 2.543050 15.276686 14.168663 14.591438 9.592378 0.000000 9.200628 10.254332 10.545512 11.418998 10.969661 9.537344 8.597658 11.199584 10.462044 6.734919 5.307656 7.200694 12.809215 9.140527 12.038498 4.797760 7.836491 13.374494 3.537054 13.719498 2.204906 14.529113 1.105546 12.155711 11.473296 10.598146 10.070438 11.511478 9.942538 4.792845 5.462353 6.656408 13.271461 11.899995 4.944544 5.675666 7.806501 3.836965 3.775713 14.786796 2.518567 2.536938 15.485671 14.462187 14.670011 10.033475 1.787649 0.000000 9.380473 9.539095 10.703519 11.380046 10.723952 9.246407 8.537932 11.563231 10.602351 6.358808 4.847607 7.150323 12.786288 8.597204 11.644825 4.308509 7.212691 13.032603 2.832937 13.550781 2.198172 14.061677 1.106589 12.522373 11.836962 11.107220 10.048393 11.643701 10.237254 4.634945 4.690354 6.864936 13.376599 11.353111 4.820946 4.966749 6.945190 2.641787 3.081348 14.640965 2.547178 3.109140 15.060494 13.873789 14.189282 9.163162 1.785646 1.787179 0.000000 0.5333372 0.1120360 0.0962432 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= 265 265 265 265 265 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 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= 18145 NPrTT= 91512 LenC2= 14903 LenP2D= 45917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -964.480657953152 -964.647944869000 -0.167286915848 -964.955372317401 -0.307427448401 -964.970548516234 -0.015176198833 -964.990662459337 -0.020113943102 -964.992063284909 -0.001400825572 -964.992109219335 -0.000045934426 -964.992120962680 -0.000011743345 -964.992226106090 -0.000105143411 -964.992233072203 -0.000006966113 -964.992230301007 0.000002771196 -964.992233720281 -0.000003419274 -964.992233800936 -0.000000080655 -964.992233801464 -0.000000000528 -964.992233801465 -0.000000000001 -964.992233801523 -0.000000000058 -964.992233802 16 9.613806154701e+02 -6.009777292811e+03 2.201402444959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 536870912 MDV= 536706755 LenX= 536706755 LenY= 536626790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41515287e-01 4.84873871e-01 3.06835146e-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 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 0.004972296 -0.006448029 -0.012524849 -0.040851246 0.014913133 0.003702467 -0.029412527 -0.023373967 0.010936732 0.001513968 -0.007415742 -0.001752494 0.005921405 0.004583845 -0.000524601 -0.022870003 0.011493358 0.003692462 0.021068841 0.004010675 -0.001368583 0.000444424 -0.000902239 -0.006618145 0.005683429 0.002027614 0.007436828 0.008657161 0.000967858 -0.001944648 0.007114218 -0.000079290 -0.005283443 -0.000951869 -0.010840649 -0.000840787 0.006429519 -0.010442112 -0.001092631 0.027377712 -0.005961112 0.001202991 -0.000655933 0.004755495 -0.004396528 -0.000806325 0.004697010 0.001660397 0.001764955 -0.002838239 -0.001148226 -0.003025649 0.009443165 0.000892068 -0.008250978 -0.007000215 -0.003061125 -0.007668870 -0.011660135 0.003089759 0.007993416 0.004225395 0.000850256 -0.004452075 0.006718737 0.002610698 0.005075943 -0.004272295 -0.001551017 -0.004362262 -0.000024556 0.003692875 -0.001989263 0.002982787 -0.004243545 0.005060521 -0.001916764 0.003085582 0.000978106 0.006321293 0.002571593 -0.005455946 -0.000462703 0.000750531 0.002662289 -0.005953447 -0.002166451 0.004393430 -0.005517273 -0.001812297 0.003643374 0.006851213 -0.000509876 0.000480758 -0.004846285 -0.000934627 -0.000120497 -0.007051513 -0.000490052 0.008620805 0.003347406 0.002457024 -0.002153893 -0.006256608 0.002036723 -0.005159379 0.004533024 0.004275555 0.002844308 0.006954732 0.000703012 0.002624548 0.007320828 -0.002935879 0.004742797 -0.000678834 0.006226144 -0.006575813 0.000653059 0.000937649 -0.006215659 0.000567495 -0.005773562 -0.004166568 -0.006610431 0.002454968 -0.005896750 -0.000967936 0.000314192 0.002060689 0.006614941 0.000478901 -0.002645844 0.005527005 -0.006291451 0.008731884 0.010372296 0.001560500 0.004613777 -0.000411691 0.006141740 0.005336423 -0.004356620 -0.004381716 0.002876356 0.006406324 -0.002115116 0.040851246 0.007599112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.012103497677 -965.012120798180 -0.000017300503 -965.012120751850 0.000000046329 -965.012120864097 -0.000000112247 -965.012120875189 -0.000000011092 -965.012120878742 -0.000000003553 -965.012120878858 -0.000000000116 -965.012120878842 0.000000000016 -965.012120879 8 9.599730947626e+02 -5.960694844458e+03 2.177792091218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 536870912 MDV= 536706755 LenX= 536706755 LenY= 536626790 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. (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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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 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 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 1.13237 0.85928 0.94522 0.92845 1.09228 1.10321 1.22225 0.29158 0.29975 0.41116 1.13230 0.85944 0.94603 0.90726 1.16802 0.99805 1.28860 0.41467 0.24046 0.51520 1.17453 0.81373 0.74334 0.54909 0.73764 0.90159 0.84728 0.06429 0.01515 0.02527 1.17434 0.81377 0.74838 0.44863 0.91737 0.89454 0.78864 -0.08221 -0.19685 0.20251 1.17433 0.81374 0.74848 0.45684 0.89854 0.92478 0.78262 -0.09396 -0.19088 0.22348 1.17421 0.81381 0.73715 0.49214 0.90404 0.88887 0.85387 -0.06872 -0.04124 0.22633 1.17443 0.81370 0.76845 0.35982 0.92495 0.80122 0.80869 -0.04497 0.01270 0.18301 1.17422 0.81425 0.72603 0.70607 0.92487 0.87674 0.91876 0.20835 0.17459 0.21367 1.17424 0.81424 0.72540 0.69748 0.92272 0.93129 0.85812 0.22108 0.23727 0.13403 1.17442 0.81392 0.75736 0.39633 0.90694 0.90573 0.75958 -0.18286 -0.29686 0.15665 1.17426 0.81413 0.72064 0.70453 0.86064 0.92857 0.88705 0.09270 0.24967 0.14827 1.17428 0.81398 0.74007 0.58191 0.89964 0.92673 0.82467 0.21348 0.19459 0.26615 1.17435 0.81397 0.74910 0.55964 0.91956 0.93848 0.76688 0.04640 0.16828 0.26226 1.17444 0.81376 0.76693 0.36890 0.91537 0.80134 0.80795 -0.01817 -0.04269 0.18288 1.17435 0.81386 0.74712 0.61526 0.91795 0.94964 0.75610 0.06446 0.25786 0.24000 1.17433 0.81420 0.72527 0.63092 0.86132 0.91798 0.86455 0.07346 0.21048 0.12548 1.17426 0.81402 0.73405 0.59054 0.89455 0.91622 0.84400 0.15939 0.25357 0.29791 1.17441 0.81398 0.75567 0.40034 0.91600 0.90506 0.75318 -0.23218 -0.16987 0.21132 1.17432 0.81424 0.72461 0.62102 0.86233 0.89054 0.89527 0.06300 0.15243 0.15384 1.17438 0.81402 0.74914 0.56364 0.93211 0.91390 0.76810 0.20867 0.07870 0.25595 1.17431 0.81432 0.72568 0.60017 0.85983 0.89178 0.89943 0.05341 0.16298 0.17525 1.17420 0.81430 0.72306 0.73288 0.90922 0.89733 0.92389 0.21686 0.19707 0.23434 1.17426 0.81436 0.72452 0.68858 0.86677 0.91611 0.91637 0.13366 0.22721 0.22898 0.51095 0.28859 0.50912 0.24956 0.50863 0.25357 0.50975 0.24530 0.50894 0.26816 0.50957 0.26163 0.51449 0.26346 0.51334 0.28978 0.51220 0.22761 0.51813 0.25228 0.51156 0.19132 0.51332 0.28016 0.51462 0.27142 0.51363 0.26776 0.51316 0.30215 0.51376 0.28818 0.51686 0.25323 0.51619 0.27534 0.51369 0.29214 0.51119 0.26930 0.50961 0.26216 0.50754 0.25869 0.48305 0.15791 0.51085 0.28104 0.51124 0.27291 0.51070 0.28059 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 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 -0.285548 -0.470038 0.128084 0.290891 0.262044 0.019538 0.198012 -0.737547 -0.715865 0.608790 -0.580463 -0.635492 -0.398934 0.229289 -0.536609 -0.398000 -0.678496 0.472089 -0.351601 -0.458625 -0.357162 -0.823132 -0.690833 0.200457 0.241314 0.237804 0.244944 0.222906 0.228800 0.222050 0.196876 0.260186 0.229590 0.297119 0.206519 0.213958 0.218604 0.184683 0.198059 0.229905 0.208463 0.194164 0.219511 0.228231 0.233768 0.359032 0.208109 0.215852 0.208705 0.00000 3.91993393e-01 4.47815241e-01 4.37252974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9963 1.1382 1.1114 1.8771 -124.6875 -123.1224 -143.3166 5.4490 0.0354 -0.8682 5.6880 7.2531 -12.9411 5.4490 0.0354 -0.8682 -97.4694 44.3051 -3.1595 -24.2622 -0.2007 -6.7647 -5.1474 0.8673 10.1074 7.2565 -12220.1487 -2176.8559 -470.5802 31.0844 11.1048 113.7403 21.8517 18.2077 -3.7008 -2381.5863 -2205.3529 -482.8968 -20.2053 4.1752 13.6900 0 -965.0121209 6.957E-9 3.6E-5 4.2288686,5.3925158,-9.6213844,4.0511725,0.0263193,-0.6455119 C01 [X(C21H26O2)] 0.3919934 0.4478152 0.437253 @ -0.000148228 -0.000026645 -0.000010704 -0.000023522 -0.000104667 -0.000069384 0.000109615 -0.000071991 -0.000000162 -0.000031105 0.000001779 -0.000003840 -0.000034460 0.000029142 0.000006635 -0.000062039 0.000034080 0.000005158 0.000143347 0.000057886 0.000004127 -0.000007883 -0.000043042 -0.000060401 0.000034133 0.000024515 0.000067722 -0.000044289 0.000083767 0.000008322 0.000064882 -0.000002862 0.000005909 -0.000054060 -0.000080190 -0.000013021 0.000066266 -0.000000604 0.000003668 0.000053892 0.000115761 0.000047555 0.000019739 -0.000036088 -0.000058513 -0.000032041 0.000011617 -0.000034183 0.000009303 -0.000086155 -0.000003161 -0.000078878 -0.000009096 0.000003580 -0.000012063 -0.000016443 -0.000040858 -0.000002886 0.000016585 0.000013293 0.000037288 0.000029343 0.000015665 0.000001437 -0.000002588 -0.000006642 0.000005094 -0.000009861 0.000003358 -0.000012098 0.000009912 0.000014032 -0.000001785 0.000024959 0.000016458 0.000007587 0.000011154 0.000027503 -0.000018348 0.000008111 -0.000015020 -0.000016196 -0.000002366 0.000006442 -0.000011452 -0.000013560 -0.000018223 -0.000011403 -0.000024116 0.000010755 -0.000003968 0.000015189 -0.000013084 0.000003300 0.000000387 0.000002690 -0.000007034 -0.000012858 -0.000006748 0.000028055 -0.000000931 0.000013285 -0.000007636 -0.000017142 0.000014766 0.000009078 0.000004327 0.000015733 -0.000003405 0.000028426 0.000003437 0.000017208 0.000025164 0.000004320 0.000000863 0.000001854 0.000021536 -0.000011494 0.000000478 0.000016500 -0.000013735 -0.000006803 -0.000006804 -0.000011159 -0.000026771 0.000002069 -0.000014233 -0.000019029 -0.000027836 0.000008135 0.000010617 0.000007310 0.000019590 0.000018858 -0.000008349 0.000041212 0.000042411 0.000018811 -0.000002756 0.000002077 0.000018398 -0.000000313 -0.000009465 -0.000002783 -0.000001553 0.000014872 0.000000678 284.22349999999983 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000002543 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31791.inp" -scrdir="/scratch/" chk=000002543-Freq.chk nprocshared=4 mem=4GB #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 000002543 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000038 0.155515 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.9175626237 282 656 282 84 84 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 0 284.22349999999983 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898531 0.000000 1.510922 5.171120 0.000000 2.475225 4.387731 1.529817 0.000000 2.856098 2.984081 2.554866 1.432789 0.000000 2.463959 2.439490 2.885255 2.503467 1.483301 0.000000 1.400503 3.710929 2.474036 2.858859 2.500540 1.430676 0.000000 2.381457 6.619223 1.535672 2.579996 3.849672 4.296772 3.693227 0.000000 2.472553 5.414597 1.548835 2.533569 3.287706 3.411888 3.063701 2.546947 0.000000 3.689404 3.742800 4.880966 5.172502 4.377926 2.901763 2.446248 6.062115 5.110823 0.000000 4.931813 4.990513 6.217245 6.649906 5.897948 4.421682 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5.019635 4.599566 1.103438 2.777742 6.993387 8.249639 5.719761 2.912873 6.430331 5.341144 8.712958 7.277975 5.337790 10.131791 4.275350 10.363429 6.763200 11.854135 0.000000 2.680693 6.782072 2.186185 2.786611 3.972256 4.496879 3.943577 1.102680 3.510095 6.282566 7.510511 4.988644 3.027114 5.898745 4.991664 8.253252 6.651384 5.146531 9.628855 4.293869 9.737787 6.562560 11.238082 1.796966 0.000000 2.517973 7.198345 2.162596 3.505877 4.640176 4.795046 3.897642 1.103166 2.801677 6.066402 7.126823 4.681984 4.075406 6.140848 5.900824 7.578523 6.671802 6.269270 8.889977 5.475243 8.932748 7.767199 10.386618 1.786627 1.790734 0.000000 2.746581 4.610637 2.200593 2.771338 3.029162 2.900629 2.795390 3.508079 1.103863 4.509803 5.756243 3.710825 3.828099 3.838452 4.201567 5.833940 4.538261 4.976212 7.330446 4.808580 8.012086 6.368539 9.485207 3.819729 4.359260 3.777941 0.000000 3.440010 5.968776 2.187454 2.800193 3.723700 4.179935 4.063944 2.845854 1.104486 6.135999 7.400611 5.144715 3.259226 5.337561 4.737425 7.517726 6.194970 5.034324 8.986348 4.389663 9.542587 6.434953 11.010186 2.631909 3.831822 3.252148 1.786042 0.000000 2.701645 6.202540 2.190951 3.492396 4.244428 4.121557 3.429398 2.749976 1.104592 5.257412 6.308121 4.130966 4.388683 5.222108 5.546881 6.327784 5.703230 6.162245 7.704844 5.658398 8.081930 7.642025 9.519981 3.034338 3.784641 2.552112 1.795294 1.797835 0.000000 4.953792 5.810470 6.364853 6.938315 6.339667 4.915447 4.089261 7.241315 6.628625 2.158669 1.106010 2.703452 8.317967 4.584178 7.344418 2.187139 3.401944 8.673034 2.858227 9.094487 2.881186 9.803093 4.336113 8.261361 7.385836 6.968724 6.200015 7.719892 6.476154 0.000000 5.772665 5.011867 7.035286 7.287696 6.375594 4.919095 4.586845 8.152059 7.233413 2.167552 1.108442 3.415704 8.645023 4.092677 7.114543 2.178092 2.701207 8.512905 2.793950 9.189716 3.508172 9.446433 4.746942 9.118842 8.301691 8.072916 6.582202 8.259120 7.289953 1.779554 0.000000 2.561078 5.317447 3.984430 4.842463 4.655640 3.468325 2.158435 4.742109 4.331942 2.189784 2.786424 1.094347 6.198099 3.904623 5.931566 3.473420 3.433148 7.096241 4.703109 7.197735 4.781360 8.438925 6.305943 5.753814 4.986643 4.431988 4.173016 5.434906 4.128919 2.544705 3.777492 0.000000 4.087086 6.369681 2.769800 2.172324 3.450101 4.673590 4.887983 2.650348 3.565071 7.286657 8.730405 6.255140 1.094951 5.993945 3.898972 9.359158 7.155834 3.437202 10.869905 2.167030 11.317400 4.720712 12.854435 2.230862 2.711022 3.723314 4.220755 3.211860 4.373132 8.922040 9.412441 6.640986 0.000000 4.884423 2.120244 4.719196 3.437448 2.167916 2.773594 4.157623 5.956745 5.293594 5.179081 6.602186 5.166614 3.895581 2.806754 1.091509 7.438650 4.149881 2.169009 8.876687 3.422873 9.765843 2.742421 11.220117 6.368930 5.939595 6.791599 4.800472 5.592539 6.281920 7.224176 6.739307 6.174241 4.990481 0.000000 5.122308 6.011941 6.207439 6.982797 6.515232 5.127431 4.336111 7.213062 5.860416 2.802022 2.184692 3.161988 8.380831 4.850413 7.628126 1.108706 3.821469 8.936737 2.185673 9.258653 2.835838 10.148197 4.240858 8.051356 7.715782 6.847831 5.274153 6.864661 5.529147 2.518312 3.090242 3.031653 8.910412 7.594675 0.000000 5.838028 5.160073 6.803211 7.235791 6.456159 5.039736 4.725058 8.043890 6.441674 2.747284 2.177561 3.721348 8.610179 4.301998 7.314549 1.108382 3.139631 8.687472 2.182487 9.256278 3.541547 9.712846 4.744940 8.841836 8.517606 7.892672 5.618514 7.368530 6.375852 3.090270 2.540219 4.069914 9.307011 7.046989 1.774355 0.000000 5.288866 2.660548 6.159967 5.967731 4.768230 3.471384 3.890360 7.536731 6.299255 2.178598 2.757312 3.425433 7.210400 2.175847 5.189752 3.475710 1.099159 6.595689 4.617354 7.483782 5.709751 7.363911 6.988567 8.349586 7.733770 7.767118 5.460581 7.152035 6.702072 3.730912 2.497058 4.350189 8.133105 4.625218 4.154575 3.038300 0.000000 7.623129 7.027957 8.830562 9.306023 8.495661 7.017372 6.560243 9.917779 8.679421 4.223693 2.830361 5.285912 10.702472 6.198945 9.309811 2.184425 4.814354 10.716468 1.110652 11.343028 2.180482 11.676747 2.831039 10.831476 10.240719 9.652039 7.970868 9.681183 8.510351 3.195893 2.567930 5.347015 11.397814 8.943966 3.101149 2.538625 4.440202 0.000000 7.625627 7.585269 8.705298 9.376996 8.743176 7.308917 6.722972 9.747280 8.279870 4.722825 3.537969 5.503114 10.773606 6.681079 9.693881 2.174393 5.434625 11.060041 1.109642 11.541865 2.171628 12.131266 2.746380 10.573210 10.237223 9.368564 7.588616 9.227896 7.949847 3.878939 3.773219 5.419594 11.366169 9.462280 2.535177 2.449926 5.262705 1.775825 0.000000 5.844127 6.250872 4.736823 3.446571 3.944227 5.425588 6.190372 5.021699 5.453776 8.302160 9.817817 7.587479 2.176644 6.409356 3.431156 10.562990 7.768733 2.180031 12.095355 1.096613 12.731095 2.766407 14.269633 4.721565 4.871693 6.121622 5.723854 5.059623 6.453608 10.168533 10.279232 8.227988 2.490982 4.334040 10.328048 10.340708 8.554373 12.439500 12.624047 0.000000 7.022592 7.889817 8.420397 9.143587 8.601437 7.162561 6.288925 9.184157 8.509113 4.330287 2.907705 4.879020 10.532941 6.749374 9.619440 2.889210 5.455537 10.960141 2.188743 11.364716 1.107704 12.082701 2.175929 10.186702 9.382335 8.733854 8.085487 9.593108 8.160778 2.308507 3.108955 4.472074 11.074673 9.462035 3.231223 3.905916 5.507013 2.513475 3.092004 12.438146 0.000000 6.869346 8.280164 8.135032 9.066680 8.705076 7.310794 6.310073 8.843154 7.953557 4.692823 3.494035 4.965663 10.455609 7.073967 9.857557 2.793154 5.899560 11.158863 2.177862 11.418250 1.109442 12.391015 2.182807 9.756581 9.221706 8.263205 7.567919 8.990519 7.426825 3.069484 4.086829 4.400936 10.889583 9.828592 2.571470 3.778890 6.100740 3.092124 2.553751 12.476854 1.775424 0.000000 7.246910 5.803609 6.394293 4.894674 4.648296 5.983222 7.137051 7.066777 6.982751 8.764084 10.249698 8.424035 4.088408 6.480667 3.447634 11.031611 7.873680 2.181496 12.524113 2.688231 13.358992 1.104197 14.853219 6.940502 6.922899 8.146387 6.889979 6.696140 8.072364 10.775215 10.477993 9.275853 4.772964 3.780346 11.020333 10.636065 8.394603 12.673677 13.052454 2.461221 13.058218 13.292103 0.000000 6.978531 4.390420 6.379724 4.888632 4.144183 5.193533 6.528685 7.374755 6.857359 7.743569 9.163533 7.667287 4.575936 5.329015 2.755161 9.919494 6.669467 2.180750 11.360028 3.391633 12.311943 1.104705 13.756782 7.450822 7.317005 8.376109 6.498058 6.762937 7.949054 9.805947 9.267331 8.635656 5.509234 2.582898 10.044903 9.429377 7.024554 11.404851 11.874048 3.701584 12.037442 12.358681 1.787964 0.000000 6.897266 5.098799 6.389899 4.875186 4.312248 5.446087 6.619009 7.128659 7.229208 7.995910 9.420924 7.779598 4.397348 5.780325 3.005671 10.390373 7.080002 2.178992 11.819514 3.157204 12.598028 1.107420 14.066717 7.263690 6.808976 8.163814 7.075722 7.210069 8.283431 9.897714 9.523348 8.660001 5.250422 3.049792 10.507159 10.069596 7.535746 11.865141 12.461224 3.322077 12.182520 12.633518 1.782645 1.779724 0.000000 5.673682 0.989509 6.061840 5.358783 3.962864 3.265513 4.391507 7.522294 6.223936 3.869998 4.888295 4.642498 6.314924 1.980091 3.800657 5.519615 2.458143 5.076836 6.759445 6.206241 7.905670 5.547846 9.201910 8.137971 7.694363 8.041171 5.349687 6.810024 6.942605 5.798031 4.723086 5.724401 7.356844 2.962838 6.006495 4.902599 2.246078 6.605735 7.274422 7.188646 7.724445 8.207366 6.560408 5.016711 5.792016 0.000000 9.269138 9.880947 10.484257 11.325220 10.817127 9.371962 8.559975 11.294617 10.166384 6.621310 5.230703 7.215439 12.729442 8.868133 11.854389 4.256909 7.568531 13.211670 2.838571 13.604751 2.197686 14.340816 1.106494 12.175623 11.710069 10.738901 9.644030 11.157349 9.664214 5.061939 5.402155 6.820185 13.228628 11.674557 4.413065 4.884183 7.442328 3.216248 2.557600 14.682651 3.102943 2.543051 15.276686 14.168663 14.591438 9.592378 0.000000 9.200628 10.254332 10.545512 11.418997 10.969661 9.537344 8.597658 11.199583 10.462045 6.734919 5.307656 7.200694 12.809215 9.140527 12.038497 4.797760 7.836491 13.374494 3.537054 13.719497 2.204905 14.529113 1.105547 12.155711 11.473296 10.598146 10.070437 11.511478 9.942539 4.792844 5.462352 6.656408 13.271461 11.899995 4.944543 5.675666 7.806501 3.836965 3.775712 14.786796 2.518567 2.536938 15.485671 14.462187 14.670011 10.033474 1.787650 0.000000 9.380473 9.539095 10.703520 11.380046 10.723952 9.246407 8.537933 11.563231 10.602352 6.358809 4.847608 7.150323 12.786289 8.597204 11.644825 4.308510 7.212692 13.032603 2.832938 13.550781 2.198172 14.061677 1.106589 12.522372 11.836962 11.107220 10.048393 11.643701 10.237254 4.634945 4.690354 6.864936 13.376598 11.353111 4.820946 4.966749 6.945191 2.641787 3.081347 14.640966 2.547178 3.109140 15.060494 13.873789 14.189282 9.163162 1.785646 1.787179 0.000000 C21H26O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,22,8,9,21,19,16,11,20,13,15,17,12,18,10,5,4,14,7,6,3,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOCC3C3C3C3CCC3CC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;;s10;s7s10;s4;s2s6;s5;s11;s10s14;s15;s16;s13s18;s19;s18;s21;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s15;s16;s16;s17;s19;s19;s20;s21;s21;s22;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5333372 0.1120360 0.0962432 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= 18145 NPrTT= 91512 LenC2= 14903 LenP2D= 45917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -964.539994350652 -964.690460689391 -0.150466338739 -964.978521798031 -0.288061108640 -964.991700872169 -0.013179074138 -965.010093952296 -0.018393080127 -965.011886315353 -0.001792363057 -965.011942345484 -0.000056030131 -965.011951581773 -0.000009236290 -965.012118451234 -0.000166869461 -965.012125377233 -0.000006925999 -965.012122712683 0.000002664550 -965.012125998233 -0.000003285551 -965.012126069875 -0.000000071642 -965.012126070415 -0.000000000539 -965.012126070480 -0.000000000065 -965.012126070486 -0.000000000006 -965.012126070 16 9.599730711425e+02 -5.960694834038e+03 2.177792074201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 536870912 MDV= 536706283 LenX= 536706283 LenY= 536626318 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= 536870136 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= 700000000 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= 1.66D-14 1.00D-09 XBig12= 6.86D+02 1.69D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.39D+02 1.95D+00. 147 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.86D-01 6.08D-02. 147 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.95D-04 8.42D-04. 78 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.62D-08 7.94D-06. 5 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.29D-12 9.17D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.30D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 673 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.945 1.351 245.592 3.181 -3.178 142.520 581.156 9.584 489.745 15.907 -21.739 237.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3927.200S 2017-04-10T08:32:39.000+02:00 -18.79402 -18.77643 -9.96815 -9.96699 -9.95620 -9.91353 -9.91214 -9.91133 -9.90492 -9.90433 -9.89843 -9.89660 -9.89554 -9.89375 -9.89099 -9.88945 -9.88831 -9.88823 -9.88561 -9.88439 -9.88366 -9.88274 -9.87968 -0.97096 -0.95558 -0.78011 -0.77440 -0.73168 -0.72505 -0.70856 -0.68088 -0.67430 -0.65708 -0.64614 -0.62236 -0.61391 -0.60715 -0.56588 -0.56059 -0.54690 -0.53421 -0.52356 -0.50605 -0.48579 -0.47852 -0.44949 -0.44206 -0.42999 -0.41555 -0.40602 -0.40178 -0.39435 -0.38875 -0.38743 -0.38110 -0.37623 -0.36492 -0.36303 -0.35772 -0.35292 -0.35013 -0.34231 -0.33946 -0.33726 -0.32815 -0.32568 -0.32133 -0.31547 -0.31203 -0.30966 -0.30870 -0.30317 -0.29709 -0.29439 -0.28400 -0.27684 -0.27452 -0.26890 -0.26277 -0.24319 -0.23732 -0.20588 -0.18573 -0.17785 -0.05497 -0.02848 -0.01766 0.00417 0.03035 0.06314 0.07922 0.08872 0.09107 0.09439 0.09683 0.10402 0.10939 0.11320 0.11623 0.12416 0.12888 0.13452 0.13865 0.13891 0.14458 0.14913 0.15327 0.15926 0.16498 0.16556 0.16717 0.17065 0.17402 0.17898 0.18074 0.18265 0.18306 0.18681 0.18966 0.19251 0.19861 0.20138 0.20603 0.21549 0.22242 0.22391 0.23144 0.23237 0.24084 0.24363 0.24723 0.25308 0.25667 0.25761 0.26471 0.27050 0.27092 0.27944 0.28460 0.28884 0.29670 0.29966 0.30336 0.30915 0.31081 0.31529 0.32339 0.32535 0.33210 0.34088 0.34459 0.35090 0.35480 0.36054 0.36248 0.36919 0.37564 0.38223 0.38810 0.39190 0.39968 0.40315 0.40779 0.41211 0.41402 0.41890 0.42183 0.42879 0.43231 0.43515 0.44246 0.44838 0.45625 0.46112 0.46958 0.47339 0.48123 0.48750 0.49385 0.50836 0.51959 0.52288 0.54410 0.55062 0.55636 0.57408 0.57911 0.58435 0.59988 0.60350 0.62043 0.62531 0.64137 0.64351 0.66071 0.66509 0.67488 0.70260 0.71605 0.74655 0.75039 0.75489 0.77302 0.79846 0.80551 0.85641 0.86557 0.86929 0.88284 0.88834 0.89230 0.90910 0.92608 0.93728 0.94076 0.97272 0.98236 0.98805 1.00048 1.00953 1.02172 1.02558 1.03205 1.03959 1.05135 1.06948 1.07604 1.07960 1.08348 1.09082 1.09406 1.10101 1.10791 1.11634 1.12370 1.13047 1.14265 1.14958 1.17473 1.17699 1.17844 1.21704 1.22217 1.23195 1.24355 1.25135 1.26124 1.27537 1.30106 1.31546 1.34422 1.34964 1.38248 1.39809 1.43218 1.47058 1.48576 1.73171 1.85351 22.31166 22.46060 22.50310 22.55141 22.58025 22.59723 22.60395 22.61047 22.63015 22.64168 22.65220 22.65894 22.67776 22.68265 22.68748 22.71536 22.72894 22.74262 22.76811 22.80584 22.82623 41.52222 41.60346 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 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 -0.285541 -0.470040 0.128024 0.290922 0.262018 0.019549 0.197966 -0.737507 -0.715825 0.608805 -0.580414 -0.635505 -0.398946 0.229279 -0.536601 -0.398005 -0.678498 0.472084 -0.351661 -0.458612 -0.357122 -0.823129 -0.690827 0.200453 0.241307 0.237802 0.244937 0.222903 0.228795 0.222043 0.196860 0.260191 0.229596 0.297127 0.206516 0.213966 0.218610 0.184697 0.198073 0.229902 0.208453 0.194157 0.219510 0.228230 0.233768 0.359034 0.208105 0.215849 0.208701 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 -0.285541 -0.111006 0.128024 0.290922 0.262018 0.019549 0.197966 -0.057945 -0.019189 0.608805 -0.161512 -0.375315 -0.169350 0.229279 -0.239474 0.022477 -0.459888 0.472084 0.031110 -0.228710 0.045488 -0.141621 -0.058172 0.00000 -3.86181648e-01 -4.58255706e-01 4.31560512e-01 3.62945128e+02 1.35082439e+00 2.45591770e+02 3.18127703e+00 -3.17769462e+00 1.42520248e+02 -6.8597 -3.7097 -0.0011 -0.0004 0.0009 7.1649 10.7969 21.5780 25.3152 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 10.4912 21.4179 25.1861 35.5792 58.2413 74.5401 82.3078 94.7428 110.8640 139.8906 167.3960 200.0676 209.7061 215.6301 223.8586 228.0877 242.8675 250.9806 253.8205 272.4033 289.5144 302.8016 309.2243 336.3423 348.6236 366.5433 375.4167 398.6467 431.7480 468.6388 472.0929 492.5625 515.6558 532.7902 550.9161 575.9420 591.2073 603.1822 646.4053 660.4987 676.3725 701.8091 724.4381 735.6063 764.4501 778.3456 812.4393 817.1372 822.8300 838.6609 856.0318 860.2937 875.4324 908.8029 919.2659 932.1439 954.6883 955.7896 968.7295 989.3254 992.5537 999.8873 1003.9272 1029.5790 1035.6296 1049.2900 1085.2091 1096.4054 1099.1251 1109.2921 1119.4591 1150.3257 1155.7664 1176.1286 1185.0589 1200.7160 1206.2471 1224.7659 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