Gaussian 09 GINC-KIMIK2033 CBGUSER 000103838 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 457.8286999999997 0 1 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28933.inp" -scrdir="/scratch/" chk=000103838.chk nprocshared=4 mem=7GB #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 000103838 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 35 32 32 16 16 16 14 14 14 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 29 30 30 31 29 17 23 19 24 16 18 18 20 12 13 18 14 15 21 16 20 22 22 27 27 31 14 32 33 15 34 35 36 37 38 39 17 40 19 20 41 42 43 25 24 44 45 46 47 26 48 28 49 28 29 30 31 50 51 1.733 1.7215 1.8159 1.7012 1.8153 1.4323 1.3698 1.2297 1.2207 1.4605 1.4644 1.3971 1.4706 1.4707 1.4624 1.452 1.4042 1.4306 1.3581 1.3395 1.3393 1.3539 1.5284 1.0969 1.0949 1.5293 1.0936 1.0969 1.0983 1.0966 1.0966 1.0983 1.4958 1.0958 1.3343 1.4845 1.0957 1.0956 1.0961 1.3818 1.5212 1.0952 1.0961 1.0951 1.0959 1.3842 1.0824 1.4021 1.0862 1.4057 1.4022 1.3842 1.3776 1.0843 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 19 16 12 12 13 14 14 15 16 16 20 22 27 7 7 7 14 14 32 7 7 7 15 15 34 8 8 8 12 12 36 8 8 8 13 13 38 4 4 4 9 9 17 2 2 16 4 4 5 3 3 17 6 6 9 8 8 8 41 41 42 9 9 10 2 2 2 24 24 44 3 3 3 23 23 46 22 22 26 25 25 28 10 10 11 26 26 27 1 1 28 29 29 31 11 11 30 2 3 4 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 24 18 13 18 18 15 21 21 20 22 22 27 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 9 17 40 17 40 40 16 19 19 5 7 7 17 20 20 9 19 19 41 42 43 42 43 43 10 25 25 24 44 45 44 45 45 23 46 47 46 47 47 26 48 48 28 49 49 11 28 28 27 29 29 28 30 30 31 50 50 30 51 51 101.5623 101.3595 116.143 115.0941 120.5345 124.0813 110.4951 110.5478 110.5552 111.0052 122.4621 126.5273 119.5413 119.2019 111.1998 107.1552 110.4991 110.5783 109.8898 107.417 111.0783 111.29 106.9672 109.6238 110.5037 107.282 110.7812 110.5296 110.0392 109.488 108.3986 107.5211 110.9542 110.013 110.501 108.3685 109.4193 107.4949 110.178 110.0893 110.9752 102.2898 110.9324 112.068 120.8273 126.9331 112.2175 123.0776 112.6432 124.2791 131.0217 121.1699 107.8084 130.3466 123.0206 106.6214 110.528 110.5284 112.2541 106.6361 108.3475 108.3489 118.7187 117.8562 123.4251 112.041 107.0705 109.6582 109.1994 111.6758 106.9607 112.1464 107.1108 109.5647 109.2505 111.5666 106.9698 117.4171 124.6344 117.9436 119.9939 117.6942 122.3116 119.109 120.4374 120.4535 119.1852 121.6371 119.1778 123.3316 116.6833 119.9851 117.0977 122.4604 120.4419 124.0841 115.0162 120.8997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 23 23 17 17 17 24 24 19 19 19 18 18 18 16 16 13 13 13 18 18 18 12 12 12 18 18 18 12 12 13 13 15 15 15 21 21 21 14 14 14 21 21 21 14 14 14 15 15 15 20 20 20 22 22 22 16 16 22 22 16 16 20 20 27 27 22 22 31 31 27 27 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 4 4 9 9 40 40 2 2 16 16 3 3 17 17 9 9 10 10 2 2 2 44 44 44 45 45 45 22 22 48 48 25 25 49 49 10 10 11 11 26 26 27 27 1 1 28 28 29 29 50 50 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 17 17 23 23 23 19 19 24 24 24 16 16 16 18 18 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 27 27 27 27 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 16 19 24 44 45 17 20 23 46 47 9 17 40 5 7 14 32 33 14 32 33 15 34 35 15 34 35 4 5 4 5 12 36 37 12 36 37 13 38 39 13 38 39 41 42 43 41 42 43 4 17 40 4 17 40 6 19 6 19 10 25 10 25 9 25 11 28 10 28 30 51 8 36 37 8 36 37 8 36 37 8 38 39 8 38 39 8 38 39 2 19 2 19 2 19 3 20 3 20 6 9 6 9 26 48 26 48 3 46 47 3 46 47 3 46 47 28 49 28 49 27 29 27 29 26 29 26 29 1 30 1 30 31 50 31 50 11 51 11 51 -165.1535 16.6962 -51.0263 -170.7264 73.5683 13.1977 -166.7589 -47.3815 -167.232 77.0779 -52.0791 59.9991 -175.3449 -0.0019 179.9043 50.2157 -70.7342 172.5317 -135.7237 103.3264 -13.4077 -49.9554 -172.3999 70.7128 136.2221 13.7776 -103.1097 -179.8915 0.0134 -6.3879 173.517 58.8655 -62.6769 178.7175 -178.4227 60.0348 -58.5707 -58.7531 -178.6611 62.7996 178.5395 58.6315 -59.9078 177.5781 59.7615 -61.3313 -59.7453 -177.5618 61.3454 114.7032 -2.335 -122.0061 -66.0952 176.8666 57.1956 -178.801 2.4233 2.0373 -176.7384 -179.0518 0.9235 0.0207 179.9959 -179.9979 0.0283 179.9999 -0.024 179.9967 0.0207 -0.0157 179.995 -53.7086 68.4444 -174.5378 65.2094 -172.6375 -55.6198 -176.3765 -54.2235 62.7943 53.2863 174.1701 -68.8984 176.6907 -62.4254 54.5061 -65.2711 55.6128 172.5443 65.8971 -115.6999 -177.001 1.402 -58.1281 120.2749 -1.6836 178.2774 -179.9679 -0.0069 -0.3884 178.4987 179.646 -1.4669 -179.9977 -0.8217 -0.0237 179.1523 71.064 -170.3418 -52.2777 -170.4902 -51.896 66.1681 -52.4035 66.1907 -175.7452 0.0154 179.8481 -179.2172 0.6155 -0.0124 179.9941 -179.837 0.1694 0.0166 -179.9897 179.9923 -0.014 -0.0348 179.995 179.9717 0.0014 -179.9684 0.0159 0.0038 179.9881 0.0032 179.9919 -179.9815 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 306 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= 28441 NPrTT= 142486 LenC2= 22151 LenP2D= 65153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 6.37D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 198 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00164 0.00370 0.00610 0.00697 0.00853 0.00889 0.01048 0.01137 0.01219 0.01287 0.01489 0.01583 0.01605 0.01896 0.02046 0.02079 0.02170 0.02184 0.02187 0.02239 0.02262 0.02285 0.02325 0.02356 0.02358 0.02381 0.02424 0.02854 0.03199 0.03531 0.04146 0.04242 0.04361 0.04633 0.04852 0.05118 0.05550 0.05587 0.05700 0.05841 0.06191 0.06200 0.06277 0.06997 0.07157 0.07373 0.07559 0.07720 0.08040 0.08768 0.08950 0.09084 0.09102 0.09178 0.09881 0.10303 0.11615 0.11626 0.12610 0.12703 0.14387 0.15426 0.15773 0.15865 0.15978 0.15993 0.16021 0.16121 0.16377 0.16793 0.18136 0.18532 0.20206 0.20413 0.21641 0.22131 0.22671 0.22736 0.23192 0.23541 0.24129 0.24298 0.24775 0.24829 0.24884 0.24996 0.25071 0.25190 0.25865 0.26165 0.28062 0.28179 0.29211 0.29607 0.30428 0.31346 0.31514 0.32307 0.32850 0.33223 0.33610 0.33873 0.33884 0.34016 0.34023 0.34058 0.34082 0.34094 0.34118 0.34152 0.34169 0.34187 0.34219 0.34228 0.34282 0.34344 0.34493 0.34581 0.35253 0.35392 0.35464 0.35832 0.35949 0.36474 0.36840 0.37151 0.39103 0.39969 0.41008 0.41860 0.43903 0.44225 0.45142 0.46710 0.47163 0.47553 0.49181 0.51104 0.52670 0.53211 0.54823 0.55010 0.55969 0.63526 0.72732 0.85230 RFO step: Lambda=-1.23321654D-07. 1 2 0.00154575 0.00000096 0.00000064 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00002 0.00013 0.00005 0.00006 -0.00002 3.45754 3.39652 3.59502 3.38784 3.60135 2.82429 2.70462 2.37625 2.35368 2.79561 2.79293 2.59822 2.80195 2.80037 2.78888 2.77343 2.73823 2.67956 2.53992 2.60111 2.62063 2.54252 2.90999 2.09297 2.08109 2.91473 2.07657 2.09449 2.11783 2.08930 2.08976 2.11832 2.87196 2.08845 2.57690 2.82623 2.08742 2.08735 2.11487 2.72743 2.89267 2.08451 2.08225 2.08715 2.07986 2.62393 2.06414 2.70455 2.06805 2.75900 2.69477 2.62810 2.70854 2.06406 2.07191 1.67630 1.75534 2.07939 2.00037 2.08464 2.19815 1.93639 1.96500 1.96437 1.93429 2.13098 2.19661 2.07625 2.04893 1.92022 1.90011 1.89064 1.90565 1.94249 1.90418 1.91876 1.90866 1.90072 1.92938 1.89962 1.90641 1.92541 1.95065 1.89771 1.90403 1.90245 1.88256 1.92829 1.89808 1.95099 1.90107 1.90143 1.88286 2.00234 1.99804 1.74599 1.80533 1.93457 1.98477 2.11395 2.23651 1.92584 2.16301 1.92392 2.19625 2.29173 2.07045 1.91817 2.22046 2.22541 1.83713 1.91441 1.91291 1.97927 1.88356 1.88564 1.88545 2.05226 2.07856 2.15215 1.96957 1.82023 1.85857 1.92657 1.95941 1.92355 1.99542 1.80052 1.88932 1.91986 1.94436 1.90794 2.06978 2.09260 2.12044 2.09172 2.10772 2.08360 2.02733 2.12094 2.13472 2.05509 2.18861 2.03949 2.09015 2.07979 2.11324 2.04869 2.13048 2.10401 2.18121 2.02404 2.07793 -2.55490 0.44817 -1.07224 3.11957 1.08514 -0.07217 2.97951 -0.57546 -2.65974 1.60281 -1.25953 0.82424 2.95298 -0.01692 3.12315 0.93430 -1.15337 3.06121 -2.20073 1.99478 -0.07382 -0.93013 -3.05144 1.14967 2.20441 0.08310 -1.99898 -3.11172 0.02831 0.03723 -3.10592 1.03390 -1.08774 3.11929 -3.03001 1.13154 -0.94462 -1.03202 -3.11766 1.08854 3.03155 0.94590 -1.13108 3.07110 1.00611 -1.10232 -1.00777 -3.07276 1.10199 2.10896 -0.07940 -2.21293 -1.24103 2.85379 0.72027 -3.03665 0.08544 0.32292 -2.83817 -2.58261 0.53705 0.31807 -2.84546 -3.13329 0.03124 3.13344 -0.02876 3.13178 0.01097 -0.00077 3.14011 -0.95958 1.18947 -3.04210 1.12471 -3.00942 -0.95780 -3.05537 -0.90632 1.14530 0.95463 3.03847 -1.19500 3.06351 -1.13584 0.91388 -1.12585 0.95799 3.00771 0.87695 -2.14856 3.06808 0.04256 -1.11545 2.14222 0.05096 -3.00672 3.06615 0.00847 -0.00484 -3.12686 3.06495 -0.05706 -3.12970 0.04038 -0.01137 -3.12448 1.22994 -3.03741 -0.91887 -3.02425 -1.00841 1.11013 -0.87061 1.14523 -3.01942 -0.01110 -3.13408 3.10153 -0.02144 0.01275 -3.13020 3.13598 -0.00696 0.00719 -3.13316 3.12690 -0.01346 0.00506 -3.13450 -3.13787 0.00575 -3.13609 0.00304 0.00349 -3.14057 -0.00649 3.13585 3.13753 -0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.006940 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.612997e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 29 30 30 31 29 17 23 19 24 16 18 18 20 12 13 18 14 15 21 16 20 22 22 27 27 31 14 32 33 15 34 35 36 37 38 39 17 40 19 20 41 42 43 25 24 44 45 46 47 26 48 28 49 28 29 30 31 50 51 1.8297 1.7974 1.9024 1.7928 1.9057 1.4946 1.4311 1.2575 1.2455 1.4794 1.4779 1.3749 1.4827 1.4819 1.4758 1.4676 1.449 1.4179 1.3441 1.3765 1.3868 1.3454 1.5399 1.1076 1.1013 1.5424 1.0989 1.1084 1.1207 1.1056 1.1059 1.121 1.5198 1.1052 1.3637 1.4956 1.1046 1.1046 1.1191 1.4433 1.5307 1.1031 1.1019 1.1045 1.1006 1.3885 1.0923 1.4312 1.0944 1.46 1.426 1.3908 1.4333 1.0923 1.0964 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 19 16 12 12 13 14 14 15 16 16 20 22 27 7 7 7 14 14 32 7 7 7 15 15 34 8 8 8 12 12 36 8 8 8 13 13 38 4 4 4 9 9 17 2 2 16 4 4 5 3 3 17 6 6 9 8 8 8 41 41 42 9 9 10 2 2 2 24 24 44 3 3 3 23 23 46 22 22 26 25 25 28 10 10 11 26 26 27 1 1 28 29 29 31 11 11 30 2 3 4 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 24 18 13 18 18 15 21 21 20 22 22 27 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 9 17 40 17 40 40 16 19 19 5 7 7 17 20 20 9 19 19 41 42 43 42 43 43 10 25 25 24 44 45 44 45 45 23 46 47 46 47 47 26 48 48 28 49 49 11 28 28 27 29 29 28 30 30 31 50 50 30 51 51 96.0455 100.5628 119.1278 114.6178 119.4444 125.9366 110.9441 112.5857 112.5493 110.8267 122.087 125.8629 118.9602 117.3949 110.0207 108.8667 108.3249 109.1852 111.2975 109.1036 109.9306 109.3581 108.9065 110.5466 108.8418 109.2289 110.3147 111.7616 108.7295 109.094 109.0061 107.8654 110.4857 108.7491 111.7834 108.9248 108.9414 107.8809 114.7272 114.4798 100.0317 103.4379 110.8371 113.7291 121.1214 128.1456 110.3422 123.9224 110.2342 125.8433 131.3096 118.6263 109.9016 127.2282 127.5014 105.2598 109.6873 109.599 113.3969 107.9245 108.0444 108.0295 117.5942 119.0818 123.311 112.8384 104.2953 106.4972 110.3863 112.2629 110.2101 114.3164 103.168 108.2505 110.0006 111.4093 109.3166 118.5872 119.897 121.495 119.848 120.7642 119.3794 116.1564 121.5198 122.3124 117.7476 125.4002 116.8522 119.7562 119.1635 121.0802 117.3819 122.0676 120.5503 124.9737 115.9702 119.0561 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 23 23 17 17 17 24 24 19 19 19 18 18 18 16 16 13 13 13 18 18 18 12 12 12 18 18 18 12 12 13 13 15 15 15 21 21 21 14 14 14 21 21 21 14 14 14 15 15 15 20 20 20 22 22 22 16 16 22 22 16 16 20 20 27 27 22 22 31 31 27 27 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 4 4 9 9 40 40 2 2 16 16 3 3 17 17 9 9 10 10 2 2 2 44 44 44 45 45 45 22 22 48 48 25 25 49 49 10 10 11 11 26 26 27 27 1 1 28 28 29 29 50 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 17 17 23 23 23 19 19 24 24 24 16 16 16 18 18 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 27 27 27 27 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 16 19 24 44 45 17 20 23 46 47 9 17 40 5 7 14 32 33 14 32 33 15 34 35 15 34 35 4 5 4 5 12 36 37 12 36 37 13 38 39 13 38 39 41 42 43 41 42 43 4 17 40 4 17 40 6 19 6 19 10 25 10 25 9 25 11 28 10 28 30 51 8 36 37 8 36 37 8 36 37 8 38 39 8 38 39 8 38 39 2 19 2 19 2 19 3 20 3 20 6 9 6 9 26 48 26 48 3 46 47 3 46 47 3 46 47 28 49 28 49 27 29 27 29 26 29 26 29 1 30 1 30 31 50 31 50 11 51 11 -146.4554 25.6458 -61.4227 178.751 62.1821 -4.0655 170.7803 -33.0545 -152.4727 91.7506 -72.1484 47.2446 169.2207 -1.0238 178.8868 53.5318 -66.0809 175.3958 -126.0978 114.2894 -4.2338 -53.2893 -174.8293 65.8749 126.3124 4.7724 -114.5235 -178.2962 1.6122 2.1196 -177.9719 59.2425 -62.3156 178.7282 -173.606 64.8359 -54.1203 -59.138 -178.639 62.3598 173.6905 54.1896 -64.8117 175.9548 57.6363 -63.1632 -57.7521 -176.0707 63.1298 120.8278 -4.5578 -126.8091 -71.125 163.4894 41.2381 -173.9594 4.9178 18.5451 -162.5777 -147.9655 30.7649 18.2154 -163.0541 -179.5187 1.8089 179.5414 -1.6615 179.4307 0.6441 -0.0466 179.9078 -54.9807 68.1466 -174.2986 64.438 -172.4346 -54.8799 -175.0603 -51.9329 65.6218 54.6972 174.0919 -68.4674 175.5242 -65.081 52.3597 -64.5066 54.8881 172.3288 50.2648 -123.1163 175.8095 2.4284 -63.8905 122.7285 2.9073 -172.2819 175.6994 0.5102 -0.3096 -179.1826 175.5749 -3.2982 -179.319 2.3173 -0.6653 -179.0291 70.525 -173.9757 -52.5884 -173.2219 -57.7227 63.6646 -49.8297 65.6695 -172.9432 -0.6336 -179.5687 177.7029 -1.2322 0.733 -179.348 179.6829 -0.3981 0.4151 -179.5109 179.1375 -0.7885 0.295 -179.5839 -179.7853 0.3358 -179.6747 0.1799 0.2048 -179.9406 -0.379 179.6678 179.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 457.8286999999997 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1440774 0.0810901 0.0586171 -18.73602 -14.05020 -14.03434 -13.99848 -13.99346 -13.99086 -10.04682 -10.03005 -10.00366 -9.99534 -9.98152 -9.97129 -9.95141 -9.94647 -9.94325 -9.94177 -9.93624 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-0.01049 -0.00219 -0.15584 -0.08844 0.00478 -0.01153 0.02396 -0.00802 -0.02521 -0.10684 -0.00632 -0.00195 0.00855 -0.00069 -0.00112 0.00136 0.00665 0.00088 -0.02712 0.01320 0.02774 0.00836 0.05399 -0.01942 -0.07952 0.01346 -0.02132 0.01680 0.00129 0.00014 0.00457 -0.00200 -0.00028 -0.03501 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -5.9336 -3.7677 5.6117 8.9942 -162.8170 -193.7190 -204.4845 -17.5588 4.6386 12.8048 24.1899 -6.7122 -17.4777 -17.5588 4.6386 12.8048 39.8309 -12.6992 -40.0796 -117.2710 -23.2602 -53.6569 11.2782 -57.5311 28.4186 13.1361 -12647.1976 -7840.5459 -1628.9826 233.8598 -345.7073 260.6766 126.5878 -40.8869 98.8856 -3239.8831 -2672.1470 -1621.8065 153.8639 -35.5746 224.0865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.8286999999997 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1433493 0.0746560 0.0525705 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= 345 345 345 345 345 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 142486 LenC2= 21633 LenP2D= 63294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 7.82D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 342 343 343 343 347 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2527.18962084082 -2526.21785645342 0.971764387402 -2527.19123128695 -0.973374833535 -2527.73947235637 -0.548241069413 -2527.75450841868 -0.015036062313 -2527.79339431926 -0.038885900583 -2527.79662397920 -0.003229659937 -2527.79692852068 -0.000304541484 -2527.79701084106 -0.000082320382 -2527.79702026121 -0.000009420146 -2527.79739054268 -0.000370281470 -2527.79740713370 -0.000016591016 -2527.79739231073 0.000014822966 -2527.79741054820 -0.000018237468 -2527.79741128086 -0.000000732659 -2527.79741129556 -0.000000014701 -2527.79741129675 -0.000000001194 -2527.79741129695 -0.000000000197 -2527.79741129697 -0.000000000022 -2527.79741130 19 2.520976044574e+03 -1.323623491513e+04 4.545355174561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442768 IEndB= 442768 NGot= 939524096 MDV= 939238219 LenX= 939238219 LenY= 939097902 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. -2.33446635e+00 -1.48234462e+00 2.20782605e+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 17 16 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003606371 -0.029293258 0.028957308 -0.025435348 -0.020661664 0.045902252 0.004981178 0.035420447 -0.048135740 0.000709356 -0.026370968 0.044986231 -0.003398373 0.015709814 -0.037392630 0.028567689 0.011557003 -0.030683025 0.001622277 0.023435731 0.015279826 0.002093334 -0.007583550 -0.001623531 0.039172222 -0.004833813 0.005410652 -0.039642263 0.020151463 0.002154532 0.027941227 0.016281062 -0.033726068 0.003257594 0.001149592 -0.005339281 0.002396538 -0.000960081 0.002048800 0.009555642 -0.001879135 -0.001022601 0.008904218 -0.002574889 -0.002343649 0.005931040 0.018231483 -0.013509369 0.004009495 0.009710189 0.008825581 -0.021156891 -0.043199521 -0.013964609 0.022811178 -0.019717132 0.013114543 -0.021161655 0.010960353 0.000422543 0.003190808 -0.010427183 -0.002443609 -0.013059624 0.040041626 -0.035159470 -0.013899327 0.009688529 -0.010687056 -0.013120955 0.006373865 0.011033372 0.011969203 -0.030356542 0.029056579 -0.017621283 -0.003133615 0.014748370 -0.001673455 -0.002020425 0.002886096 0.005590089 -0.029744513 0.027309562 0.012766357 0.011463037 -0.019854395 0.011700558 -0.019561186 0.013877461 -0.019128496 0.032041204 -0.022620851 0.002170024 -0.007922930 -0.005564206 0.001313052 0.006038622 -0.000133626 0.000295648 0.005466247 0.002004003 0.003392721 -0.010033358 0.000516154 -0.009468359 0.010897905 0.002244317 -0.001132491 -0.004203517 -0.004155208 -0.000273547 -0.005793412 0.002494597 -0.008884465 0.010476924 0.005343483 -0.002357491 -0.012140435 0.006884691 0.001020936 -0.003399145 0.005091733 -0.000929465 -0.001181096 -0.006030572 -0.012294092 0.007522028 0.003678451 -0.002869146 -0.001293068 0.006854924 0.000767586 -0.001289343 -0.004422793 -0.000639481 0.002748594 -0.006488778 0.000738170 0.000450018 0.004742460 -0.007476331 0.000378402 0.001301815 0.005322561 -0.004674765 0.001983690 0.004424738 -0.003631781 0.001195431 0.005400729 0.001686187 -0.005048389 0.048135740 0.016054552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2527.85469479976 -2527.85471151497 -0.000016715208 -2527.85471023255 0.000001282413 -2527.85471177378 -0.000001541231 -2527.85471179047 -0.000000016686 -2527.85471180272 -0.000000012254 -2527.85471180544 -0.000000002716 -2527.85471180530 0.000000000142 -2527.85471180547 -0.000000000174 -2527.85471181 9 2.518534684009e+03 -1.303580220297e+04 4.446606961711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442768 IEndB= 442768 NGot= 939524096 MDV= 939238219 LenX= 939238219 LenY= 939097902 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720525 -88.113439 -88.107683 -18.813997 -18.752003 -18.750533 -14.055324 -14.046631 -14.005108 -14.005085 -14.004188 -10.051897 -10.029684 -10.017353 -9.999098 -9.991490 -9.984071 -9.957402 -9.954514 -9.953393 -9.952211 -9.949876 -9.948899 -9.946132 -9.941476 -9.941062 -9.936538 -9.934946 -9.934633 -9.931960 -9.923296 -9.199450 -7.714539 -7.708425 -7.025086 -7.011647 -7.011137 -5.737546 -5.732911 -5.731726 -5.726522 -5.723818 -5.717623 -1.014905 -0.967738 -0.940015 -0.912919 -0.890807 -0.883409 -0.850679 -0.843066 -0.813733 -0.796946 -0.754275 -0.745821 -0.725935 -0.716198 -0.714472 -0.702804 -0.694502 -0.662719 -0.647023 -0.613942 -0.609553 -0.603701 -0.597799 -0.582011 -0.561322 -0.553242 -0.538858 -0.522657 -0.510323 -0.496799 -0.491832 -0.479635 -0.474151 -0.460328 -0.444093 -0.439631 -0.434689 -0.433283 -0.431636 -0.427905 -0.421853 -0.419411 -0.414303 -0.408050 -0.401608 -0.400331 -0.392806 -0.381552 -0.380040 -0.377759 -0.376184 -0.374747 -0.371362 -0.362185 -0.354964 -0.349719 -0.348006 -0.344551 -0.343392 -0.330698 -0.327795 -0.324511 -0.322402 -0.318389 -0.313636 -0.298760 -0.289648 -0.286567 -0.282762 -0.272671 -0.267178 -0.241114 -0.238222 -0.233742 -0.231563 -0.221000 -0.217994 -0.212427 -0.199549 -0.187934 -0.179024 -0.105919 -0.088433 -0.067205 -0.040498 -0.033318 -0.023726 -0.018112 -0.010925 0.002695 0.012113 0.031689 0.044609 0.054525 0.061239 0.073714 0.076746 0.086024 0.093879 0.096344 0.103832 0.105773 0.109779 0.112992 0.115103 0.117823 0.120284 0.121970 0.122305 0.130863 0.135478 0.139046 0.145280 0.148227 0.151236 0.157434 0.158269 0.160188 0.167031 0.169443 0.170765 0.179652 0.181728 0.185146 0.188423 0.191416 0.196662 0.200290 0.206336 0.210018 0.213459 0.219483 0.222516 0.228440 0.232400 0.234633 0.240805 0.247029 0.250238 0.256754 0.260866 0.270547 0.272777 0.275137 0.276059 0.286501 0.290323 0.292680 0.300028 0.304809 0.308161 0.314525 0.318136 0.320546 0.323513 0.326043 0.328928 0.330489 0.338859 0.341144 0.343247 0.350585 0.353127 0.355954 0.359124 0.361521 0.367180 0.368884 0.376489 0.377403 0.392520 0.395038 0.398839 0.399514 0.405825 0.412774 0.417999 0.423834 0.434088 0.443222 0.446946 0.454570 0.455176 0.461407 0.465603 0.474450 0.480691 0.484662 0.492197 0.494453 0.498914 0.503166 0.522553 0.526793 0.530286 0.538982 0.541547 0.551284 0.561929 0.571168 0.574563 0.599066 0.601980 0.604918 0.612056 0.618619 0.632015 0.638511 0.646828 0.654386 0.659188 0.662411 0.673298 0.678051 0.688150 0.696473 0.702579 0.712409 0.728578 0.744045 0.752456 0.773136 0.781088 0.792348 0.800725 0.804717 0.806390 0.824121 0.827883 0.834519 0.850198 0.863363 0.866015 0.879648 0.897562 0.900930 0.909566 0.916346 0.920161 0.922712 0.931047 0.935401 0.942264 0.947592 0.958050 0.969412 0.975658 0.976953 0.991234 0.997057 1.008123 1.019029 1.022126 1.030737 1.050964 1.052360 1.069393 1.088629 1.099179 1.115725 1.119654 1.133245 1.135549 1.137893 1.141099 1.143643 1.162923 1.165974 1.173724 1.191241 1.204029 1.209570 1.216130 1.243040 1.298626 1.307973 1.330818 1.365664 1.411778 1.422180 1.471475 1.479816 1.493566 1.531383 1.562179 1.695309 1.742858 1.799051 5.107487 5.117133 5.133787 5.161686 5.205152 5.239770 5.862761 5.896713 5.913111 7.437341 7.557936 8.829356 22.270656 22.362340 22.385798 22.448232 22.476949 22.484109 22.505034 22.525525 22.547209 22.550843 22.560869 22.567360 22.599561 22.601256 22.608786 22.627576 22.652148 22.710402 22.737662 22.751737 31.487948 31.502869 31.512785 31.546800 31.583110 41.533712 41.553463 41.566033 191.691184 191.833905 217.736321 137.016852 121.095972 121.095998 29.115532 29.116528 29.117016 22.044148 22.046201 22.049706 22.045277 22.044182 15.959271 15.960150 15.956469 15.956354 15.955422 15.954543 15.953357 15.957437 15.955392 15.957426 15.952493 15.952705 15.957490 15.957378 15.953882 15.957888 15.957913 15.953763 15.953212 15.957601 21.398269 18.392755 18.393247 20.479401 20.497490 20.497619 17.453206 17.460290 17.453095 17.461337 17.472884 17.473610 2.367210 2.430325 2.632051 2.034671 1.963907 1.909881 1.864334 1.926752 2.307311 1.742188 2.026471 1.613368 2.102579 2.088367 1.511735 1.765398 1.703927 1.766418 1.825068 1.665830 1.627848 1.527707 2.004452 1.553860 1.741007 1.633161 1.758737 1.763830 1.613220 1.369925 1.446814 1.451093 1.512948 1.456732 1.579579 1.304197 1.246291 1.233816 1.134516 1.360989 1.384457 1.441424 1.283690 1.495077 1.357494 1.308873 2.143598 1.783047 1.412462 1.559958 1.270713 1.447682 1.561622 1.937444 1.556990 1.426706 1.681877 1.365454 1.386384 1.560423 1.430509 1.528365 1.557626 1.710350 1.682763 1.743785 1.664717 2.373488 1.791111 2.114461 1.869171 1.826761 1.703506 2.223776 2.108346 1.905758 1.980384 2.061142 2.163161 1.896945 1.656567 1.695871 1.908625 1.644347 1.772703 2.730226 2.034029 2.275399 2.130883 2.320216 1.910135 2.332974 2.220196 2.238827 1.156234 1.593256 1.521001 1.273714 1.341894 1.383824 1.652258 2.031576 1.492046 1.634345 1.489407 1.506037 1.853783 1.526259 1.649420 1.493710 1.426302 1.589918 1.420041 1.307127 1.502232 1.349526 1.570043 1.329782 1.434690 1.437848 1.540806 1.416742 1.419763 1.871775 1.654429 1.642361 1.861372 1.359061 1.658235 1.649595 1.341240 1.633177 1.381120 1.536944 1.629933 1.514122 1.574875 1.411672 1.628066 1.487310 1.356725 1.401686 1.654542 1.696607 1.620319 1.685182 1.539941 1.557687 1.813613 1.764436 2.065534 1.968824 1.974876 1.788119 1.636254 1.953272 1.881098 1.837434 1.845253 1.852390 2.044273 2.086867 2.184383 1.531359 1.859716 1.967866 1.630334 2.251559 1.755082 1.910506 1.922765 1.873038 2.359534 1.976931 2.280068 2.113192 2.026062 2.224521 2.567181 2.327679 2.214229 2.370495 2.075248 2.230152 1.842554 2.628567 2.100625 2.175685 2.580618 2.562372 2.439629 2.476870 2.572739 2.189267 2.337567 2.610248 2.109443 2.037767 2.277664 2.429991 2.623415 2.734148 3.054484 2.581634 2.715112 2.426646 2.561016 2.332689 2.496497 2.349635 2.409688 2.496503 2.464235 2.340088 2.688171 2.286607 2.452231 2.271889 2.539453 2.397275 2.436986 2.569237 2.510788 2.673106 2.640489 2.735665 2.635845 2.591297 2.552271 2.642640 2.702578 2.703624 2.707347 2.813266 2.709859 2.849640 2.870934 2.679927 2.763746 2.907347 2.871526 2.861722 2.893106 2.917429 2.888223 2.903190 2.896537 2.954116 2.902734 2.935921 2.978352 2.603170 2.917464 2.778109 2.662948 2.875724 2.911249 2.850373 2.971338 2.880039 2.720058 2.891959 2.773634 2.673459 2.853398 2.812196 3.012001 3.320942 2.925306 3.083263 2.680349 2.909015 2.703525 2.830241 2.961036 3.348577 3.249397 3.117235 3.620116 3.225666 3.600477 3.658401 3.368409 4.108309 4.400956 5.149643 5.271237 5.229756 13.887107 13.839212 13.840818 13.873807 13.878812 13.872771 16.517687 16.577974 16.512392 29.770281 29.851303 34.880817 57.407973 57.398258 57.402702 57.407664 57.403641 57.405231 57.405937 57.408157 57.394551 57.411395 57.390117 57.396007 57.400715 57.388391 57.380355 57.395492 57.389303 57.392937 57.399310 57.389244 80.072538 80.069278 80.073317 80.071697 80.070278 105.843504 105.844549 105.841960 495.264332 495.421618 561.968935 2.518534684009D+03 PT206812.400S 2017-07-29T21:45:51.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97461 1.00939 1.09047 0.92046 1.80216 1.79176 1.79479 0.22697 0.22793 0.22766 0.92021 0.78653 0.82538 0.92600 0.72375 0.77975 0.74100 1.22741 0.97714 1.00732 1.07711 0.83077 1.79301 1.80545 1.79976 0.21127 0.20941 0.21057 0.63788 0.79560 0.72035 0.31528 0.72044 0.58652 0.74102 1.22737 0.97765 1.00659 1.08750 0.82756 1.79760 1.79993 1.80019 0.21036 0.21016 0.21022 0.69905 0.72643 0.72982 0.45136 0.52754 0.56150 1.13221 0.85942 0.93521 0.88689 1.25219 1.10212 1.12684 0.42987 0.27601 0.26167 1.13243 0.85921 0.96709 0.85375 1.10276 1.17452 1.13989 0.39651 0.31711 0.31119 1.13250 0.85914 0.98036 0.84121 1.21989 1.13515 1.03458 0.34393 0.34371 0.24999 1.15912 0.83117 0.81416 0.68633 1.16359 0.96366 0.97236 0.40138 0.08261 0.08711 1.15939 0.83088 0.83552 0.73230 1.06492 1.03420 0.92051 0.23884 0.18245 0.05208 1.15913 0.83094 0.81646 0.72142 0.98674 1.07509 1.04809 0.15295 0.25476 0.17119 1.15963 0.83031 0.88278 0.74627 0.91701 1.03327 1.01119 -0.12653 0.25330 0.18824 1.15969 0.83030 0.88806 0.73753 0.92064 1.01907 1.00796 -0.09669 0.25893 0.21597 1.17424 0.81419 0.73259 0.62647 0.90303 0.94833 0.81458 0.12078 0.15420 0.10085 1.17425 0.81419 0.73260 0.62821 0.91828 0.87231 0.87379 0.13311 0.10108 0.14102 1.17429 0.81417 0.73378 0.61282 0.90354 0.86618 0.88562 0.11391 0.12890 0.14076 1.17429 0.81417 0.73360 0.61140 0.89921 0.91985 0.83601 0.10054 0.18366 0.09798 1.17436 0.81394 0.74556 0.58817 0.84382 0.77128 0.95428 0.02485 0.03990 0.21799 1.17414 0.81382 0.72159 0.67700 0.87100 0.88639 0.91622 0.00475 0.12366 0.01875 1.17438 0.81428 0.79670 0.11275 0.81740 0.87832 0.81936 0.13482 0.00894 0.08044 1.17416 0.81379 0.73210 0.72418 0.90169 0.87655 0.90363 0.14706 0.09346 0.03321 1.17445 0.81384 0.79583 0.13538 0.88533 0.80982 0.82692 0.06882 0.11389 0.12145 1.17424 0.81428 0.73646 0.67379 0.83264 0.91335 0.95591 0.11838 0.18036 0.23310 1.17433 0.81411 0.77325 0.24982 0.83581 0.85914 0.88238 -0.04116 0.13899 0.11679 1.17423 0.81423 0.71887 0.74963 0.89492 0.88179 0.91344 0.15993 0.15953 0.19659 1.17421 0.81425 0.71650 0.75216 0.87662 0.90177 0.91674 0.18844 0.13651 0.19584 1.17424 0.81398 0.75110 0.52528 0.93607 0.86154 0.87955 0.04551 0.10944 0.19940 1.17434 0.81389 0.75161 0.58288 0.90416 0.86093 0.86538 0.01710 0.18874 0.15015 1.17422 0.81386 0.77607 0.29122 0.89219 0.86747 0.87432 0.06223 0.28499 0.22928 1.17420 0.81379 0.75853 0.34026 0.91033 0.87786 0.89366 -0.19493 -0.00524 0.01843 1.17438 0.81378 0.74881 0.68793 0.95156 0.80773 0.83541 0.07824 0.08023 0.08529 1.17429 0.81399 0.75271 0.50092 0.92520 0.87286 0.86361 0.13700 0.12263 0.03362 1.17439 0.81410 0.77149 0.48539 0.88507 0.83633 0.88128 0.15322 0.18345 0.18638 0.51656 0.25105 0.51033 0.23246 0.51370 0.24343 0.51690 0.25782 0.51824 0.28817 0.51778 0.25584 0.51821 0.25927 0.51797 0.28878 0.51491 0.19990 0.51655 0.25404 0.51641 0.25235 0.51780 0.28987 0.51054 0.22273 0.50824 0.18902 0.51044 0.22090 0.50941 0.19782 0.51911 0.19876 0.51603 0.22312 0.51371 0.22397 0.51978 0.22190 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 Cl S S O O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.004308 0.333710 0.408150 -0.262419 -0.254453 -0.140443 -0.161480 -0.051096 -0.216746 0.104521 0.058522 -0.389266 -0.388843 -0.373987 -0.370701 -0.174144 -0.207318 0.362602 -0.399841 0.254270 -0.632511 0.196521 -0.663153 -0.673042 -0.296116 -0.309186 -0.265851 0.413112 -0.263368 -0.196836 -0.371097 0.232392 0.257214 0.242872 0.225280 0.193593 0.226371 0.222521 0.193248 0.285195 0.229406 0.231241 0.192333 0.266728 0.302743 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0.48466 0.49220 0.49445 0.49891 0.50317 0.52255 0.52679 0.53029 0.53898 0.54155 0.55128 0.56193 0.57117 0.57456 0.59907 0.60198 0.60492 0.61206 0.61862 0.63201 0.63851 0.64683 0.65439 0.65919 0.66241 0.67330 0.67805 0.68815 0.69647 0.70258 0.71241 0.72858 0.74404 0.75246 0.77314 0.78109 0.79235 0.80073 0.80472 0.80639 0.82412 0.82788 0.83452 0.85020 0.86336 0.86601 0.87965 0.89756 0.90093 0.90957 0.91635 0.92016 0.92271 0.93105 0.93540 0.94226 0.94759 0.95805 0.96941 0.97566 0.97695 0.99123 0.99706 1.00812 1.01903 1.02213 1.03074 1.05096 1.05236 1.06939 1.08863 1.09918 1.11572 1.11965 1.13324 1.13555 1.13789 1.14110 1.14364 1.16292 1.16597 1.17372 1.19124 1.20403 1.20957 1.21613 1.24304 1.29863 1.30797 1.33082 1.36566 1.41178 1.42218 1.47147 1.47982 1.49357 1.53138 1.56218 1.69531 1.74286 1.79905 5.10749 5.11713 5.13379 5.16169 5.20515 5.23977 5.86276 5.89671 5.91311 7.43734 7.55794 8.82936 22.27066 22.36234 22.38580 22.44823 22.47695 22.48411 22.50503 22.52552 22.54721 22.55084 22.56087 22.56736 22.59956 22.60126 22.60879 22.62758 22.65215 22.71040 22.73766 22.75174 31.48795 31.50287 31.51279 31.54680 31.58311 41.53371 41.55346 41.56603 191.69118 191.83390 217.73632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72052 -88.11344 -88.10768 -18.81400 -18.75200 -18.75053 -14.05532 -14.04663 -14.00511 -14.00509 -14.00419 -10.05190 -10.02968 -10.01735 -9.99910 -9.99149 -9.98407 -9.95740 -9.95451 -9.95339 -9.95221 -9.94988 -9.94890 -9.94613 -9.94148 -9.94106 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0.13143 0.01870 0.09612 1.17432 0.81389 0.73114 0.73914 0.88228 0.85906 0.86651 0.08778 0.05020 0.08721 1.17455 0.81395 0.79566 0.18643 0.86898 0.80197 0.81003 0.05445 0.12944 0.11589 1.17429 0.81433 0.73489 0.68439 0.83575 0.90291 0.93774 0.12925 0.18152 0.21828 1.17437 0.81413 0.77406 0.29242 0.84510 0.89994 0.81387 -0.08948 0.12741 0.19822 1.17434 0.81422 0.71995 0.76840 0.89027 0.87291 0.87245 0.19379 0.13598 0.19290 1.17435 0.81424 0.71990 0.75475 0.80397 0.89516 0.93779 0.15163 0.12032 0.23645 1.17433 0.81402 0.75309 0.54555 0.96079 0.88538 0.78639 0.06816 0.05380 0.22882 1.17439 0.81397 0.75370 0.57254 0.91722 0.93594 0.75735 -0.01686 0.15660 0.21646 1.17438 0.81391 0.77099 0.39075 0.87873 0.87861 0.80330 0.03257 0.33061 0.21721 1.17430 0.81388 0.75450 0.39804 0.91447 0.89713 0.81708 -0.25754 -0.12257 0.17329 1.17453 0.81382 0.74845 0.70855 0.95739 0.76234 0.80560 0.03185 -0.01966 0.21993 1.17436 0.81406 0.75293 0.53121 0.94079 0.89542 0.78988 0.11332 -0.01641 0.19801 1.17445 0.81414 0.77279 0.50166 0.91398 0.90147 0.76020 0.12490 0.17498 0.21420 0.51150 0.25784 0.50723 0.23934 0.51036 0.24615 0.51134 0.26581 0.50917 0.29809 0.51418 0.26563 0.51433 0.26713 0.50886 0.29870 0.51071 0.21817 0.51280 0.26137 0.51271 0.26036 0.50879 0.29982 0.50744 0.23269 0.50236 0.17841 0.50670 0.23001 0.50792 0.20783 0.50962 0.21254 0.51074 0.22984 0.50913 0.23221 0.51433 0.23556 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 Cl S S O O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.048765 0.257544 0.303639 -0.311838 -0.280249 -0.153960 -0.150616 -0.068000 -0.244270 0.082845 0.056696 -0.377349 -0.373411 -0.360628 -0.359210 -0.159357 -0.126384 0.355463 -0.291543 0.248640 -0.613346 0.149959 -0.635204 -0.608541 -0.270340 -0.281308 -0.291052 0.437405 -0.202773 -0.193559 -0.352760 0.230660 0.253432 0.243491 0.222851 0.192743 0.220190 0.218543 0.192434 0.271115 0.225829 0.226926 0.191388 0.259870 0.319231 0.263288 0.284245 0.277838 0.259417 0.258670 0.250114 0.00000 -2.53518760e+00 -2.00533590e+00 1.51667601e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4438 -5.0971 3.8550 9.0754 -161.5789 -199.6371 -207.1332 -13.1130 3.9431 7.0949 27.8708 -10.1873 -17.6835 -13.1130 3.9431 7.0949 7.1575 -76.8163 -32.0387 -154.9307 -18.5552 -32.7512 -13.9943 -53.2147 24.8559 17.7175 -14157.5294 -8217.7470 -1136.8122 117.3158 -304.9899 -247.8751 185.9197 -226.9468 254.2235 -3820.7185 -3013.2149 -1597.9491 118.9708 -73.2590 63.0409 0 -2527.8547118 9.299E-9 1.921E-5 20.721261,-7.5740327,-13.1472284,-9.74922,2.9316212,5.2749155 C01 [X(C20H20Cl1N5O3S2)] -2.5351876 -2.0053359 1.516676 @ 0.000000571 -0.000010424 0.000000062 0.000020905 -0.000017380 -0.000039822 0.000006216 0.000005084 0.000004658 0.000050375 0.000045205 0.000066464 -0.000017788 -0.000036273 -0.000018707 0.000037639 -0.000005301 -0.000001579 0.000039883 0.000033077 -0.000001193 0.000013297 0.000015641 -0.000009497 0.000003814 0.000041214 -0.000028641 -0.000005497 0.000000094 -0.000025130 0.000009525 -0.000010117 -0.000013629 0.000014781 0.000016372 -0.000005094 -0.000015594 -0.000009522 -0.000006002 -0.000015224 -0.000006838 0.000026819 -0.000000010 -0.000030299 0.000011757 -0.000039784 -0.000014358 0.000023162 0.000006228 0.000029805 0.000046131 -0.000060327 -0.000005371 -0.000081430 0.000004041 -0.000037208 -0.000004013 -0.000046025 0.000004615 0.000011451 0.000003735 0.000023785 -0.000007205 0.000005678 -0.000046342 0.000012448 0.000002314 -0.000007578 0.000021394 0.000014971 0.000016109 -0.000008208 0.000007907 -0.000009421 -0.000015091 0.000016141 -0.000010319 0.000002360 -0.000015299 0.000009814 0.000047759 0.000001450 0.000009010 -0.000015019 -0.000002384 0.000013289 -0.000003017 -0.000006611 -0.000015917 0.000008578 -0.000006886 -0.000000254 -0.000009813 -0.000008047 0.000005702 -0.000006184 0.000003744 -0.000008708 0.000002649 -0.000005546 -0.000001340 -0.000000603 -0.000006616 0.000002038 -0.000002903 0.000001663 -0.000003915 -0.000014732 0.000000028 0.000005926 -0.000007063 0.000002185 0.000012524 -0.000006254 -0.000006452 -0.000001805 0.000009797 -0.000016045 0.000022593 0.000011519 -0.000008909 -0.000000863 0.000004137 -0.000003110 -0.000005989 0.000004778 -0.000009580 -0.000009138 0.000001863 0.000010660 -0.000005763 0.000013485 -0.000004584 -0.000006612 0.000007808 0.000014245 0.000003245 -0.000007407 -0.000013111 -0.000004249 -0.000005687 0.000027384 0.000006901 0.000000661 -0.000003375 0.000001463 -0.000001421 -0.000000070 -0.000001704 0.000000908 -0.000002509 -0.000000497 0.000004698 457.8286999999997 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000103838 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H20ClN5O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 457.8286999999997 0 1 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4824.inp" -scrdir="/scratch/" chk=000103838-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 000103838 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 35 32 32 16 16 16 14 14 14 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000057 0.077780 0.024076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.038461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3542.8057469873 374 860 374 124 124 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 C20H20ClN5O3S2 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 0 457.8286999999997 AuxInfo=1/0/N:21,26,25,30,31,14,15,12,13,24,23,28,29,22,19,17,27,20,16,18,1,11,10,8,7,9,6,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2,23.2,27.1,28.1/rA:51ClSSOO1O1NNNN2N2CCCCCC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8s12;s8s13;s4s9;s2s16;s4s5s7;s3s17;s6s9s19;s8;s9s10;s2;s3s23;s22;s25;s10s11;s26s27;s1s28;s29;s11s30;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s21;s21;s23;s23;s24;s24;s25;s26;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1433493 0.0746560 0.0525704 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= 28441 NPrTT= 142486 LenC2= 21633 LenP2D= 63294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 7.82D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 343 343 343 346 347 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2527.30152104595 -2526.33850264958 0.963018396371 -2527.30590688426 -0.967404234676 -2527.79106454125 -0.485157656989 -2527.81539092829 -0.024326387042 -2527.84961750549 -0.034226577202 -2527.85361118529 -0.003993679799 -2527.85399492388 -0.000383738588 -2527.85417045319 -0.000175529309 -2527.85418350749 -0.000013054297 -2527.85467940654 -0.000495899053 -2527.85468305843 -0.000003651893 -2527.85466406538 0.000018993054 -2527.85469450496 -0.000030439587 -2527.85469575694 -0.000001251973 -2527.85469579794 -0.000000041006 -2527.85469580096 -0.000000003020 -2527.85469580113 -0.000000000164 -2527.85469580115 -0.000000000023 -2527.85469580123 -0.000000000082 -2527.85469580 20 2.518534756749e+03 -1.303580202665e+04 4.446606827108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443380 IEndB= 443380 NGot= 939524096 MDV= 939237607 LenX= 939237607 LenY= 939097290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 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= 630000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.10D-14 1.00D-09 XBig12= 9.95D+02 1.19D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.10D-14 1.00D-09 XBig12= 3.67D+02 3.30D+00. 153 vectors produced by pass 2 Test12= 3.10D-14 1.00D-09 XBig12= 2.37D+00 1.96D-01. 153 vectors produced by pass 3 Test12= 3.10D-14 1.00D-09 XBig12= 2.37D-03 2.93D-03. 126 vectors produced by pass 4 Test12= 3.10D-14 1.00D-09 XBig12= 7.31D-07 5.37D-05. 27 vectors produced by pass 5 Test12= 3.10D-14 1.00D-09 XBig12= 8.76D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 3.10D-14 1.00D-09 XBig12= 1.38D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 768 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.504 30.738 343.368 24.249 -38.868 193.390 773.857 24.606 671.153 88.891 -163.074 413.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11695S 2017-07-29T22:34:53.000+02:00 -100.72052 -88.11344 -88.10768 -18.81401 -18.75200 -18.75053 -14.05532 -14.04662 -14.00510 -14.00508 -14.00419 -10.05190 -10.02968 -10.01735 -9.99910 -9.99149 -9.98407 -9.95740 -9.95452 -9.95339 -9.95222 -9.94988 -9.94890 -9.94614 -9.94148 -9.94106 -9.93654 -9.93495 -9.93463 -9.93196 -9.92330 -9.19945 -7.71454 -7.70842 -7.02508 -7.01164 -7.01113 -5.73754 -5.73291 -5.73173 -5.72652 -5.72382 -5.71762 -1.01491 -0.96774 -0.94002 -0.91292 -0.89081 -0.88341 -0.85068 -0.84306 -0.81373 -0.79695 -0.75427 -0.74582 -0.72594 -0.71620 -0.71447 -0.70280 -0.69451 -0.66272 -0.64702 -0.61394 -0.60955 -0.60370 -0.59780 -0.58201 -0.56132 -0.55324 -0.53886 -0.52266 -0.51032 -0.49680 -0.49183 -0.47964 -0.47415 -0.46033 -0.44410 -0.43963 -0.43469 -0.43328 -0.43164 -0.42791 -0.42185 -0.41942 -0.41430 -0.40805 -0.40161 -0.40033 -0.39281 -0.38155 -0.38004 -0.37776 -0.37618 -0.37475 -0.37136 -0.36218 -0.35496 -0.34972 -0.34801 -0.34455 -0.34339 -0.33070 -0.32780 -0.32451 -0.32240 -0.31839 -0.31364 -0.29876 -0.28965 -0.28656 -0.28276 -0.27267 -0.26718 -0.24111 -0.23822 -0.23374 -0.23156 -0.22100 -0.21799 -0.21242 -0.19955 -0.18794 -0.17902 -0.10592 -0.08843 -0.06720 -0.04050 -0.03332 -0.02373 -0.01812 -0.01093 0.00269 0.01212 0.03169 0.04460 0.05453 0.06124 0.07372 0.07674 0.08601 0.09387 0.09634 0.10382 0.10577 0.10977 0.11299 0.11511 0.11782 0.12028 0.12197 0.12230 0.13086 0.13548 0.13904 0.14528 0.14823 0.15124 0.15744 0.15826 0.16019 0.16702 0.16944 0.17076 0.17964 0.18172 0.18514 0.18842 0.19141 0.19666 0.20029 0.20634 0.21000 0.21347 0.21948 0.22250 0.22842 0.23238 0.23461 0.24079 0.24702 0.25023 0.25674 0.26087 0.27053 0.27277 0.27514 0.27604 0.28650 0.29031 0.29267 0.30003 0.30476 0.30816 0.31453 0.31813 0.32055 0.32349 0.32604 0.32892 0.33048 0.33885 0.34111 0.34325 0.35059 0.35312 0.35596 0.35914 0.36153 0.36717 0.36889 0.37648 0.37739 0.39251 0.39503 0.39884 0.39950 0.40581 0.41280 0.41798 0.42383 0.43409 0.44322 0.44697 0.45457 0.45519 0.46140 0.46560 0.47446 0.48066 0.48469 0.49220 0.49446 0.49891 0.50314 0.52257 0.52681 0.53029 0.53898 0.54148 0.55126 0.56191 0.57118 0.57456 0.59906 0.60198 0.60492 0.61206 0.61862 0.63203 0.63850 0.64682 0.65440 0.65919 0.66242 0.67330 0.67807 0.68815 0.69647 0.70258 0.71241 0.72860 0.74405 0.75245 0.77312 0.78108 0.79234 0.80070 0.80471 0.80637 0.82412 0.82789 0.83453 0.85018 0.86336 0.86602 0.87965 0.89758 0.90094 0.90956 0.91636 0.92017 0.92271 0.93103 0.93541 0.94226 0.94760 0.95804 0.96942 0.97566 0.97694 0.99123 0.99705 1.00811 1.01902 1.02212 1.03064 1.05095 1.05234 1.06938 1.08861 1.09918 1.11571 1.11965 1.13324 1.13555 1.13789 1.14110 1.14365 1.16290 1.16596 1.17374 1.19124 1.20404 1.20955 1.21612 1.24303 1.29862 1.30798 1.33081 1.36569 1.41178 1.42218 1.47149 1.47983 1.49356 1.53139 1.56216 1.69533 1.74283 1.79903 5.10748 5.11715 5.13380 5.16168 5.20516 5.23976 5.86275 5.89670 5.91311 7.43734 7.55794 8.82935 22.27066 22.36233 22.38579 22.44823 22.47694 22.48410 22.50504 22.52552 22.54721 22.55084 22.56087 22.56736 22.59956 22.60125 22.60878 22.62758 22.65214 22.71040 22.73766 22.75174 31.48796 31.50287 31.51280 31.54680 31.58311 41.53370 41.55347 41.56603 191.69119 191.83391 217.73632 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 Cl S S O O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.048753 0.257556 0.303629 -0.311753 -0.280221 -0.153969 -0.150743 -0.068039 -0.244230 0.082879 0.056679 -0.377154 -0.373431 -0.360731 -0.359084 -0.159399 -0.126093 0.355302 -0.291731 0.248620 -0.613350 0.149934 -0.635244 -0.608549 -0.270273 -0.281326 -0.291119 0.437562 -0.202885 -0.193537 -0.352737 0.230633 0.253419 0.243487 0.222880 0.192744 0.220213 0.218537 0.192403 0.271119 0.225828 0.226929 0.191375 0.259885 0.319231 0.263286 0.284250 0.277789 0.259419 0.258659 0.250105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S S O O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.048753 0.257556 0.303629 -0.311753 -0.280221 -0.153969 -0.150743 -0.068039 -0.244230 0.082879 0.056679 0.106898 0.092936 0.052226 0.051856 0.111720 -0.126093 0.355302 -0.291731 0.248620 0.030781 0.149934 -0.056128 -0.061012 0.007516 -0.021907 -0.291119 0.437562 -0.202885 0.065122 -0.102633 0.00000 -2.45840613e+00 2.13105775e+00 -1.47157212e+00 4.56504451e+02 3.07379690e+01 3.43368409e+02 2.42488742e+01 -3.88675418e+01 1.93389546e+02 -4.4049 -4.2397 -0.0009 -0.0007 0.0012 1.0068 11.7743 14.3541 19.7500 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 11.2654 11.7462 19.6686 22.9583 42.7555 45.5893 53.7564 59.0466 91.1067 94.6388 105.9256 120.6130 133.9132 152.6254 163.2923 171.6795 207.4425 211.0259 220.8526 226.2633 230.8031 242.3674 264.8263 283.3787 305.6288 311.4060 318.2146 325.0953 346.4704 360.4196 370.4430 373.7265 399.1560 412.6067 423.1304 449.2733 474.3600 488.6168 492.4498 519.3303 524.5758 538.8245 546.0605 584.3561 588.5291 592.9219 616.8925 617.6178 638.0517 665.2202 682.3326 694.9628 707.3997 718.2711 733.5332 746.6876 782.2852 790.2796 801.8780 830.6280 841.0998 847.7017 859.8453 870.5719 888.5266 912.5843 913.8563 927.1434 938.6833 947.5155 957.7489 986.5952 1004.6612 1020.2028 1028.4700 1042.4768 1051.8690 1054.0033 1067.8573 1079.6678 1099.5601 1117.4636 1125.5368 1136.2417 1144.2136 1148.7447 1165.3444 1178.2885 1185.1743 1191.3201 1197.9593 1210.4924 1213.5034 1245.6281 1259.3843 1283.0577 1287.6172 1288.6030 1299.2509 1305.2776 1317.2124 1327.9216 1333.9694 1340.3693 1351.7458 1359.2246 1361.7534 1370.6766 1391.3112 1406.6960 1420.6227 1429.9679 1432.2388 1434.7534 1455.6849 1458.4979 1461.1696 1464.6698 1474.1345 1474.5412 1481.5889 1501.5862 1588.8233 1595.3017 1598.8249 1657.1152 1669.5667 2845.5151 2851.9963 2871.7728 2985.4558 2992.7572 3023.1547 3027.3901 3033.1584 3033.8726 3037.3869 3038.7487 3080.6823 3101.4917 3105.9131 3120.2846 3121.7445 3131.7851 3153.8178 3181.3126 3185.0944 4.6028 5.8634 5.4967 6.1133 5.0187 6.6880 5.2605 7.2871 7.6993 6.6838 8.8821 5.0772 7.3377 11.1407 3.3691 6.8607 5.2579 2.3554 7.0318 2.0542 8.9397 2.0155 2.7658 8.6945 2.3966 8.3545 3.0129 6.1904 3.1490 13.0247 9.5920 5.7512 2.4233 3.7127 4.0699 6.0196 2.7541 5.8131 6.2518 6.4776 4.1043 7.5348 5.4736 3.5010 5.3023 5.8064 4.1044 5.0661 8.6771 6.1443 8.4743 4.9670 5.3522 7.8795 10.9371 3.2960 7.4338 8.2197 4.3158 1.4281 1.6141 1.9312 3.1996 2.8833 3.2437 3.3970 7.0982 1.6981 2.8819 1.4378 4.0870 1.3144 2.4664 5.2350 3.0510 2.4869 1.7442 2.1660 1.6752 1.7591 3.5282 2.9471 1.7065 1.1271 2.2995 2.5256 2.5832 2.4020 1.2959 2.8395 1.1027 1.9471 1.7789 4.0853 1.9505 1.2538 1.5377 1.5152 1.1995 5.8098 2.4975 1.7753 1.2631 1.4327 1.3533 4.6626 1.3419 1.4826 3.0460 2.5419 2.9427 1.0842 1.1694 1.0865 1.0790 1.0800 1.0813 1.0891 1.2722 2.8966 1.0531 5.5795 8.0047 10.4024 7.6642 10.1881 12.5620 1.0713 1.0666 1.0587 1.0688 1.0667 1.0738 1.0578 1.0852 1.0884 1.0590 1.0901 1.1010 1.0966 1.1066 1.1075 1.0939 1.0907 1.0894 1.0972 1.0956 0.0003 0.0005 0.0013 0.0019 0.0054 0.0082 0.0090 0.0150 0.0377 0.0353 0.0587 0.0435 0.0775 0.1529 0.0529 0.1191 0.1333 0.0618 0.2021 0.0620 0.2806 0.0698 0.1143 0.4114 0.1319 0.4773 0.1798 0.3855 0.2227 0.9969 0.7755 0.4733 0.2275 0.3724 0.4293 0.7159 0.3651 0.8177 0.8933 1.0293 0.6654 1.2889 0.9616 0.7044 1.0821 1.2027 0.9203 1.1386 2.0813 1.6020 2.3246 1.4134 1.5780 2.3951 3.4673 1.0827 2.6804 3.0246 1.6350 0.5805 0.6728 0.8176 1.3938 1.2875 1.5088 1.6668 3.4926 0.8600 1.4961 0.7605 2.2088 0.7538 1.4668 3.2103 1.9014 1.5923 1.1370 1.4177 1.1255 1.2082 2.5133 2.1683 1.2737 0.8573 1.7738 1.9636 2.0669 1.9649 1.0725 2.3744 0.9324 1.6810 1.5434 3.7347 1.8227 1.2161 1.5021 1.4824 1.1929 5.8320 2.5531 1.8444 1.3242 1.5166 1.4569 5.0753 1.4661 1.6411 3.4739 2.9635 3.4991 1.3062 1.4133 1.3178 1.3472 1.3535 1.3602 1.3766 1.6289 3.7106 1.3620 7.4122 11.9054 15.5981 11.5430 16.4834 20.6308 5.1107 5.1115 5.1442 5.6125 5.6293 5.7824 5.7119 5.8823 5.9023 5.7562 5.9307 6.1564 6.2151 6.2893 6.3529 6.2810 6.3028 6.3845 6.5425 6.5485 5.2277 0.1358 1.1136 0.7459 0.1421 1.1231 1.0078 1.7195 1.2538 0.9498 0.7692 0.2326 3.5551 0.4877 4.3674 1.1126 0.6777 4.8290 7.1802 0.6753 4.3443 4.9712 1.9630 0.7851 12.5108 8.7777 8.6532 0.7979 5.9759 8.8261 1.9878 6.3662 2.0344 3.7055 1.6320 4.9265 0.1513 7.3077 4.2593 7.3425 1.8691 1.8371 11.2549 5.4780 4.2398 1.4155 3.9479 4.9357 22.3058 1.1190 13.5753 16.9652 21.0376 15.4012 26.1534 6.8054 30.7839 19.4584 0.4605 33.9429 16.4850 50.7167 193.1348 116.5533 8.7648 58.7819 56.3848 37.4741 70.4965 0.1329 281.6063 1.3873 59.4694 31.0981 10.2529 88.4758 6.7959 2.8976 10.4795 14.7720 74.8269 14.0647 35.7597 1.8250 78.2635 42.5945 10.2430 65.2652 4.1109 254.3525 5.9370 41.5426 186.4034 26.4833 4.0943 6.8385 42.3769 17.4409 38.8205 44.9054 23.0481 173.6385 6.3708 83.6552 2.8358 346.5944 17.1310 0.6651 367.8059 148.4859 60.2948 7.7380 4.2877 10.3980 0.4465 13.4314 28.2196 14.4197 57.4401 139.6817 8.6783 116.3886 42.1830 260.5184 219.4513 471.9203 203.2153 45.3501 57.1055 188.4194 27.5181 40.5665 46.9761 10.6095 8.0384 48.0625 29.0388 46.4908 30.0576 5.0220 3.0774 4.3100 6.0573 24.8839 1.9216 1.5505 1.9130 17 16 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 0.11 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