Gaussian 09 GINC-KIMIK2031 CBGUSER 000182541 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.28759999999977 2 1 AuxInfo=1/0/N:12,13,14,18,19,20,28,26,27,24,25,15,21,17,22,9,11,23,4,5,6,8,7,10,16,3,1,2/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.4,28.4/rA:57N4N4N2C3C3C3C3C3C3C3C3CCCC3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s3s8;s5s10;s1;s1;s1;s4;s3s7;s6s15;s2;s2;s2;s5;s8s21;s16;s23;s23;s24;s25;s26s27;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21870.inp" -scrdir="/scratch/" chk=000182541.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182541 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 4 12 13 14 5 18 19 20 10 16 9 15 11 21 7 8 17 9 16 10 22 29 11 30 31 32 33 34 35 36 37 38 39 17 40 23 41 42 43 44 45 46 47 48 49 50 22 51 52 24 25 26 53 27 54 28 55 28 56 57 1.5055 1.5155 1.5175 1.5175 1.5091 1.5174 1.5158 1.5173 1.4041 1.316 1.3853 1.4223 1.3802 1.4225 1.4144 1.4554 1.4221 1.4169 1.4744 1.4175 1.4192 1.0979 1.4265 1.0977 1.1097 1.1073 1.1074 1.1079 1.106 1.1081 1.108 1.108 1.1059 1.3788 1.0941 1.4848 1.0958 1.106 1.1082 1.108 1.1078 1.1092 1.1078 1.1082 1.106 1.1079 1.3808 1.0929 1.0958 1.4017 1.404 1.3984 1.0902 1.3964 1.0891 1.3983 1.0927 1.4003 1.0921 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 4 4 12 12 13 5 5 5 18 18 19 10 1 1 9 2 2 11 7 7 8 6 6 9 6 6 10 4 4 7 3 3 8 5 5 10 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 37 37 38 4 4 17 3 3 7 6 6 15 2 2 2 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 5 5 22 8 8 21 16 16 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 14 13 14 14 18 19 20 19 20 20 16 9 15 15 11 21 21 8 17 17 9 16 16 10 22 22 7 29 29 8 11 11 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 7 23 23 15 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 51 21 52 52 24 25 25 26 53 53 27 54 54 28 55 55 28 56 56 27 57 57 112.7149 109.1747 109.0456 108.0059 108.0674 109.7996 109.1568 112.6801 108.9229 108.0241 109.8795 108.1507 119.7638 122.0702 117.7743 120.1552 121.5693 117.721 120.7091 118.8865 118.5369 122.576 120.263 118.62 121.1141 117.7843 124.0193 118.1964 120.0207 122.6776 117.3015 122.709 116.4475 120.8423 119.1423 124.3515 116.5061 111.314 112.0452 112.0736 106.4415 106.3874 108.2488 111.3467 112.3187 111.7281 107.1054 107.3118 106.7274 111.7384 111.3426 112.2975 107.3098 106.7795 107.0714 120.0158 120.6423 119.3418 122.2282 118.0136 119.7582 121.0061 119.3656 119.6283 112.2999 111.3024 111.6991 107.1546 106.8044 107.2847 112.0078 111.3532 112.0647 106.5529 108.059 106.4793 111.3079 112.262 111.7202 107.0919 107.2801 106.8837 120.0853 120.6855 119.2292 121.0247 119.4095 119.5658 119.852 119.5272 120.6008 119.4542 120.4885 120.0481 119.4504 120.4886 120.0333 120.1846 119.8582 119.9496 120.1855 119.9936 119.8107 120.119 119.9595 119.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 18 18 19 19 20 20 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 20 20 20 5 5 5 18 18 18 19 19 19 16 16 10 10 1 1 15 15 1 1 9 9 2 2 21 21 2 2 11 11 8 8 17 17 7 7 17 17 7 7 8 8 6 6 16 16 6 6 9 9 6 6 22 22 6 6 10 10 3 3 8 8 4 4 40 40 3 3 7 7 5 5 51 51 16 16 25 25 16 16 24 24 23 23 53 53 23 23 54 54 24 24 55 55 25 25 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 16 16 9 9 9 9 15 15 15 15 11 11 11 11 21 21 21 21 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 16 16 16 16 10 10 10 10 22 22 22 22 11 11 11 11 17 17 17 17 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 9 15 9 15 9 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 21 11 21 11 21 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 8 11 7 23 7 29 7 29 17 40 17 40 10 30 10 30 22 51 22 51 9 16 9 16 10 22 10 22 15 41 15 41 4 29 4 29 3 23 3 23 3 11 3 11 21 52 21 52 5 30 5 30 6 41 6 41 24 25 24 25 8 52 8 52 26 53 26 53 27 54 27 54 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 57 1.0557 -179.1626 121.0795 -59.1387 -118.9574 60.8244 179.89 60.8267 -61.0963 59.1951 -59.8682 178.2087 -59.5348 -178.5981 59.4789 -57.2213 62.8982 -177.1998 65.6605 -174.2199 -54.318 -176.719 -56.5994 63.3026 177.5753 57.5952 -62.4632 54.734 -65.2461 174.6955 -62.8482 177.1717 57.1133 121.8769 -58.4071 1.8649 -178.4192 -118.147 61.5689 62.6754 -57.4632 -177.3571 -174.4849 65.3765 -54.5174 -56.7094 -176.848 63.2581 60.559 179.7655 -61.0833 -60.104 59.1024 178.2536 -178.9848 -59.7783 59.3729 58.0767 -61.9593 177.9829 177.6045 57.5685 -62.4893 -64.6986 175.2654 55.2075 -0.0986 179.499 0.8584 -179.1664 179.7804 -0.0505 0.0037 -179.8272 -179.5712 0.36 0.2149 -179.8539 179.7253 -0.1187 0.0178 -179.8262 -179.7973 0.1976 -0.0788 179.9161 -179.1923 0.1903 0.5607 179.9433 0.5024 -179.5692 -179.2401 0.6883 -0.3446 179.7298 179.3987 -0.5269 -0.3962 179.4436 -179.7632 0.0766 -0.9112 179.1139 178.4659 -1.509 -0.5878 179.8317 179.4795 -0.1009 -179.8885 0.1619 0.0397 -179.9099 -179.5329 0.3232 0.0728 179.9289 -0.0402 179.8852 -179.9723 -0.0469 -74.3476 104.0366 105.6283 -75.9875 0.0489 179.9984 -179.9461 0.0034 179.27 0.3724 0.9035 -177.9942 -179.0052 -0.9183 -0.6334 177.4535 -0.5879 -179.5916 178.3147 -0.689 0.0461 178.8888 -178.0496 0.7931 0.009 -179.104 179.0118 -0.1012 0.2644 179.3778 -178.5805 0.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20757 LenP2D= 62653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.13D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00229 0.00232 0.00234 0.00248 0.00256 0.00568 0.00670 0.00749 0.01336 0.01390 0.01489 0.01527 0.01633 0.01701 0.01721 0.01755 0.01811 0.01912 0.01946 0.01978 0.01998 0.02036 0.02073 0.02085 0.02088 0.02092 0.02098 0.02104 0.02106 0.02109 0.02115 0.02133 0.02142 0.02194 0.02231 0.02257 0.02951 0.04941 0.04971 0.05099 0.05159 0.05364 0.05630 0.05658 0.05734 0.05765 0.05771 0.05784 0.05827 0.05852 0.05858 0.05866 0.05896 0.05939 0.06002 0.13119 0.14650 0.14772 0.15651 0.15727 0.15827 0.15920 0.15953 0.15992 0.15995 0.15998 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16022 0.16070 0.16095 0.16127 0.16740 0.16865 0.21982 0.22004 0.22300 0.22412 0.22957 0.23521 0.23564 0.24317 0.24632 0.24712 0.24864 0.24967 0.25002 0.25190 0.25793 0.27495 0.28970 0.30273 0.30628 0.30634 0.30695 0.30846 0.31655 0.31752 0.32647 0.32701 0.32787 0.32795 0.32807 0.32811 0.32812 0.32818 0.32821 0.32833 0.32857 0.32870 0.32910 0.32952 0.33048 0.33093 0.33163 0.33182 0.33819 0.33938 0.34044 0.34150 0.34232 0.34390 0.34439 0.34488 0.34503 0.34573 0.34788 0.34938 0.36954 0.37797 0.38574 0.39542 0.39906 0.40780 0.41640 0.41714 0.41984 0.42172 0.42542 0.43127 0.44277 0.45571 0.45697 0.45814 0.46835 0.47242 0.47447 0.48538 0.50304 0.60508 RFO step: Lambda=-6.16622984D-08. 1 2 0.00058917 0.00000018 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 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1.89572 1.89585 1.91636 1.91460 1.92680 1.91366 1.88340 1.91386 1.91119 1.93093 1.91017 1.89564 1.91357 1.89549 1.91579 1.92718 1.91591 2.08846 2.12632 2.06841 2.11775 2.10776 2.05767 2.08391 2.11875 2.07842 2.10088 2.07786 2.10444 2.10038 2.09661 2.08304 2.09817 2.09170 2.09327 2.09641 2.09346 2.09302 2.09156 2.09564 2.09582 -0.00780 3.12554 2.08456 -1.06529 -2.09939 1.03394 3.13537 1.05614 -1.06822 1.02498 -1.05425 3.10457 -1.03622 -3.11545 1.04337 -1.04970 1.04370 3.13666 1.09640 -3.09338 -1.00042 3.13460 -1.05519 1.03777 3.12899 1.03245 -1.06190 0.98278 -1.11377 3.07507 -1.05642 3.13021 1.03586 2.10957 -1.04477 0.01789 -3.13645 -2.07319 1.05566 1.06050 -1.03400 -3.13026 -3.07819 1.11051 -0.98576 -1.03852 -3.13301 1.05391 1.05757 3.13807 -1.06574 -1.05386 1.02664 3.10601 -3.11598 -1.03547 1.04390 1.04615 -1.04717 -3.14056 -3.13702 1.05285 -1.04054 -1.09761 3.09225 0.99886 0.02234 3.11791 0.09016 -3.04690 3.13182 0.01427 -0.00129 -3.11884 -3.09793 0.02360 0.03546 -3.12621 3.12766 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0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00016 -0.00004 -0.00004 -0.00001 -0.00002 -0.00005 0.00004 -0.00008 0.00005 -0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00010 0.00003 -0.00014 0.00006 0.00007 -0.00002 0.00000 0.00002 0.00005 0.00003 -0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00010 -0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00005 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00007 -0.00011 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00010 0.00005 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00024 0.00011 0.00031 0.00018 0.00019 0.00006 0.00079 0.00084 0.00078 0.00074 0.00079 0.00073 0.00082 0.00087 0.00081 -0.00008 -0.00009 -0.00006 0.00009 0.00007 0.00010 0.00003 0.00001 0.00004 -0.00027 -0.00027 -0.00028 -0.00042 -0.00042 -0.00043 -0.00038 -0.00037 -0.00039 0.00032 0.00022 0.00036 0.00026 0.00042 0.00032 0.00045 0.00046 0.00046 0.00036 0.00038 0.00038 0.00034 0.00035 0.00036 0.00041 0.00041 0.00041 0.00042 0.00042 0.00042 0.00040 0.00040 0.00040 -0.00085 -0.00087 -0.00088 -0.00075 -0.00076 -0.00077 -0.00076 -0.00078 -0.00079 0.00020 0.00001 -0.00029 -0.00020 -0.00012 -0.00001 0.00002 0.00012 -0.00003 0.00000 -0.00015 -0.00013 -0.00015 0.00006 -0.00004 0.00016 0.00014 0.00006 0.00004 -0.00004 -0.00032 -0.00017 -0.00026 -0.00011 0.00008 0.00018 0.00001 0.00011 0.00013 0.00010 0.00019 0.00017 0.00019 0.00009 0.00003 -0.00007 0.00028 0.00018 0.00044 0.00034 -0.00009 0.00011 -0.00018 0.00002 -0.00012 -0.00002 -0.00002 0.00008 0.00020 0.00001 0.00001 -0.00018 0.00008 0.00011 0.00006 0.00008 0.00002 0.00017 0.00011 0.00027 -0.00001 -0.00011 0.00007 -0.00003 0.00010 0.00010 -0.00004 -0.00004 -0.00012 0.00007 0.00003 0.00022 0.00004 0.00008 0.00004 0.00008 -0.00003 0.00009 -0.00021 -0.00009 -0.00003 0.00007 -0.00007 0.00002 0.00002 -0.00007 -0.00010 -0.00019 2.89022 2.89317 2.90848 2.90908 2.88879 2.90773 2.89365 2.90824 2.63154 2.53670 2.63700 2.69008 2.63413 2.69479 2.72018 2.75863 2.69753 2.70070 2.78562 2.71622 2.69338 2.06174 2.70220 2.06283 2.07917 2.07764 2.07779 2.07850 2.07538 2.08025 2.08009 2.07849 2.07558 2.64098 2.06822 2.81205 2.06568 2.07543 2.07840 2.08025 2.07781 2.07931 2.07750 2.07847 2.07556 2.08007 2.64498 2.06763 2.06682 2.68608 2.69306 2.66400 2.06821 2.66651 2.07293 2.67505 2.06849 2.67382 2.06926 2.06879 1.96867 1.91091 1.91274 1.87948 1.87786 1.91329 1.91321 1.96637 1.91156 1.87879 1.91387 1.87919 2.08988 2.11663 2.05916 2.10737 2.11561 2.05953 2.10797 2.06723 2.06733 2.14808 2.08527 2.08185 2.11477 2.04362 2.17662 2.06269 2.09969 2.13762 2.04564 2.15904 2.02379 2.09944 2.08986 2.17428 2.01888 1.88280 1.91538 1.91440 1.90957 1.91038 1.93066 1.89598 1.91360 1.89708 1.91565 1.92652 1.91477 1.89611 1.89580 1.91408 1.92686 1.91445 1.91632 2.08448 2.12879 2.06974 2.11649 2.03331 2.13337 2.12023 2.10115 2.06169 1.91428 1.89571 1.89585 1.91635 1.91461 1.92680 1.91366 1.88338 1.91383 1.91120 1.93094 1.91019 1.89564 1.91360 1.89548 1.91578 1.92717 1.91591 2.08842 2.12638 2.06838 2.11773 2.10777 2.05767 2.08397 2.11864 2.07846 2.10086 2.07791 2.10442 2.10034 2.09663 2.08307 2.09816 2.09171 2.09326 2.09642 2.09344 2.09304 2.09157 2.09562 2.09583 -0.00756 3.12565 2.08487 -1.06511 -2.09920 1.03401 3.13616 1.05698 -1.06744 1.02572 -1.05346 3.10530 -1.03540 -3.11458 1.04419 -1.04978 1.04360 3.13659 1.09649 -3.09331 -1.00032 3.13462 -1.05518 1.03781 3.12872 1.03218 -1.06219 0.98235 -1.11419 3.07463 -1.05680 3.12984 1.03548 2.10989 -1.04455 0.01825 -3.13619 -2.07277 1.05598 1.06094 -1.03354 -3.12980 -3.07782 1.11089 -0.98538 -1.03818 -3.13266 1.05426 1.05798 3.13848 -1.06533 -1.05344 1.02706 3.10644 -3.11558 -1.03508 1.04430 1.04530 -1.04804 -3.14144 -3.13776 1.05209 -1.04131 -1.09837 3.09147 0.99808 0.02254 3.11792 0.08986 -3.04710 3.13170 0.01426 -0.00128 -3.11871 -3.09795 0.02360 0.03530 -3.12634 3.12752 0.00682 -0.00088 -3.12157 -3.13872 0.00173 -0.00991 3.13054 -3.04064 0.04682 0.06672 -3.12901 0.05592 -3.11045 -3.04975 0.06707 -0.03352 3.12475 3.07214 -0.05277 -0.05016 3.06852 -3.13657 -0.01789 -0.12501 3.01169 2.96151 -0.18498 -0.09620 3.09351 3.06850 -0.02497 -3.10228 0.04120 0.01429 -3.12541 -3.07852 0.04399 0.01855 3.14105 -0.01725 3.10803 -3.13948 -0.01420 -0.74300 2.32824 2.40327 -0.80867 0.00292 -3.14050 -3.13756 0.00220 3.10563 -0.03593 0.03276 -3.10880 -3.08444 -0.02855 -0.01298 3.04291 -0.02468 3.12736 3.11688 -0.01427 -0.01491 3.10082 -3.07146 0.04427 -0.00353 -3.12566 3.12761 0.00548 0.02328 -3.13778 -3.09246 0.02967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.002963 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 4 12 13 14 5 18 19 20 10 16 9 15 11 21 7 8 17 9 16 10 22 29 11 30 31 32 33 34 35 36 37 38 39 17 40 23 41 42 43 44 45 46 47 48 49 50 22 51 52 24 25 26 53 27 54 28 55 28 56 57 1.5294 1.531 1.5391 1.5394 1.5287 1.5387 1.5313 1.539 1.3926 1.3424 1.3954 1.4235 1.3939 1.426 1.4395 1.4598 1.4275 1.4292 1.4741 1.4374 1.4253 1.091 1.43 1.0916 1.1002 1.0994 1.0995 1.0999 1.0982 1.1008 1.1007 1.0999 1.0983 1.3975 1.0945 1.4881 1.0931 1.0983 1.0998 1.1008 1.0995 1.1003 1.0994 1.0999 1.0983 1.1007 1.3997 1.0941 1.0937 1.4214 1.4251 1.4097 1.0945 1.4111 1.0969 1.4156 1.0946 1.4149 1.095 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 4 4 12 12 13 5 5 5 18 18 19 10 1 1 9 2 2 11 7 7 8 6 6 9 6 6 10 4 4 7 3 3 8 5 5 10 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 37 37 38 4 4 17 3 3 7 6 6 15 2 2 2 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 5 5 22 8 8 21 16 16 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 14 13 14 14 18 19 20 19 20 20 16 9 15 15 11 21 21 8 17 17 9 16 16 10 22 22 7 29 29 8 11 11 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 7 23 23 15 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 51 21 52 52 24 25 25 26 53 53 27 54 54 28 55 55 28 56 56 27 57 57 112.7878 109.489 109.5941 107.6864 107.5946 109.6268 109.6167 112.6693 109.5216 107.6474 109.6544 107.6716 119.743 121.2702 117.9865 120.7415 121.2234 117.9985 120.774 118.4446 118.4497 123.0745 119.4742 119.2795 121.1714 117.0911 124.7118 118.1823 120.3058 122.4706 117.2101 123.7031 115.9559 120.2884 119.7426 124.5765 115.6711 107.8793 109.7404 109.6861 109.4128 109.456 110.6177 108.6326 109.6421 108.6955 109.7585 110.3815 109.7065 108.6401 108.6223 109.6691 110.4003 109.6893 109.7952 119.4324 121.9707 118.5872 121.2639 116.4961 122.2395 121.4807 120.3869 118.1257 109.6802 108.6167 108.6242 109.7992 109.6982 110.3974 109.6447 107.9106 109.6559 109.5033 110.634 109.4444 108.612 109.6392 108.6038 109.7664 110.4195 109.7736 119.6598 121.8293 118.5109 121.3383 120.766 117.8956 119.399 121.3952 119.0846 120.3716 119.0527 120.5758 120.3428 120.127 119.3492 120.2161 119.8456 119.9355 120.1154 119.9467 119.9213 119.8375 120.0716 120.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 18 18 19 19 20 20 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 20 20 20 5 5 5 18 18 18 19 19 19 16 16 10 10 1 1 15 15 1 1 9 9 2 2 21 21 2 2 11 11 8 8 17 17 7 7 17 17 7 7 8 8 6 6 16 16 6 6 9 9 6 6 22 22 6 6 10 10 3 3 8 8 4 4 40 40 3 3 7 7 5 5 51 51 16 16 25 25 16 16 24 24 23 23 53 53 23 23 54 54 24 24 55 55 25 25 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 16 16 9 9 9 9 15 15 15 15 11 11 11 11 21 21 21 21 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 16 16 16 16 10 10 10 10 22 22 22 22 11 11 11 11 17 17 17 17 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 9 15 9 15 9 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 21 11 21 11 21 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 8 11 7 23 7 29 7 29 17 40 17 40 10 30 10 30 22 51 22 51 9 16 9 16 10 22 10 22 15 41 15 41 4 29 4 29 3 23 3 23 3 11 3 11 21 52 21 52 5 30 5 30 6 41 6 41 24 25 24 25 8 52 8 52 26 53 26 53 27 54 27 54 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 -0.4468 179.0801 119.4364 -61.0366 -120.2863 59.2407 179.6434 60.5126 -61.2046 58.7268 -60.404 177.8788 -59.3711 -178.5019 59.7809 -60.1436 59.7994 179.7172 62.8193 -177.2377 -57.32 179.5991 -60.4579 59.4599 179.2781 59.1548 -60.8426 56.309 -63.8143 176.1883 -60.5286 179.3481 59.3507 120.8693 -59.8607 1.0248 -179.7052 -118.7852 60.4848 60.7619 -59.2436 -179.3509 -176.367 63.6274 -56.4799 -59.5026 -179.5082 60.3845 60.5942 179.7981 -61.0626 -60.3816 58.8223 177.9615 -178.5322 -59.3283 59.8109 59.9397 -59.9987 -179.9409 -179.7378 60.3237 -59.6185 -62.8887 177.1729 57.2307 1.28 178.6432 5.1656 -174.5742 179.44 0.8178 -0.074 -178.6962 -177.4981 1.352 2.0315 -179.1184 179.2019 0.3875 -0.048 -178.8623 -179.8435 0.0957 -0.5701 179.3692 -174.1971 2.6925 3.8373 -179.2731 3.1993 -178.2258 -174.7382 3.8366 -1.9277 179.0296 176.0098 -3.033 -2.8851 175.8078 -179.7143 -1.0213 -7.1784 172.5464 169.6568 -10.6184 -5.5066 177.239 175.8224 -1.4319 -177.7405 2.3618 0.82 -179.0776 -176.3973 2.5196 1.0624 179.9793 -0.9931 178.0706 -179.8822 -0.8185 -42.572 133.3884 137.6909 -46.3487 0.1681 -179.9313 -179.7731 0.1274 177.9335 -2.0645 1.879 -178.119 -176.7187 -1.6398 -0.7458 174.3331 -1.4162 179.1795 178.5818 -0.8225 -0.8529 177.6586 -175.9699 2.5416 -0.2006 -179.0907 179.2033 0.3131 1.3324 -179.7776 -177.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.28631 0.11824 -0.47026 -1.14279 0.74272 -0.14127 -0.39629 0.21206 -0.11067 -0.78236 2.99159 0.10274 -0.91722 1.42977 0.21494 -0.62585 -0.18267 0.30152 0.84586 0.80869 0.54753 -0.09963 -0.10269 -0.45170 -0.02079 -0.17152 0.17878 -0.20507 -0.19163 0.12875 -0.03951 -0.20259 0.01382 -0.40005 -0.17913 -0.07206 -0.00233 0.05354 -0.59916 0.06789 -1.04206 0.17270 0.15139 0.09969 -0.23654 0.12705 0.07792 -0.00143 0.09047 -0.00849 -0.15502 0.13600 0.04246 -0.06374 -0.03031 -0.20299 0.29717 -0.23380 -0.07107 0.11699 0.40506 -0.57392 1.57777 -0.82056 1.23190 -0.42473 0.59445 -0.07649 -0.03395 -0.01334 -0.09873 -0.94257 0.30770 -2.64946 0.98932 2.04932 -0.50933 0.74421 0.08609 0.59956 0.53990 -0.45883 0.48779 -2.14802 0.14377 -0.18474 -0.05271 -0.01567 -0.09777 0.00455 0.00032 -0.00234 0.00150 0.00120 -0.01499 -0.02571 0.02051 -0.01563 -0.03682 0.07691 0.04653 -0.06347 0.00409 0.04076 0.03124 -0.06785 0.04822 -0.00096 -0.00134 -0.01604 -0.02374 -0.00382 -0.00306 -0.00055 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.5139 9.5094 0.7196 10.1633 102.5652 -102.8317 -146.5976 -26.1173 -2.8340 6.4301 151.5199 -53.8770 -97.6429 -26.1173 -2.8340 6.4301 465.1862 59.3594 4.7095 -138.6340 175.5561 24.6153 -7.2526 -11.8982 -0.2780 -9.1176 -3829.8147 -3995.7406 -696.3277 -879.3250 -104.8348 -25.1964 -129.3629 -19.1248 -213.2752 -1818.2764 -1875.4067 -811.6636 -35.0426 7.9989 -17.3144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28759999999977 AuxInfo=1/0/N:12,13,14,18,19,20,28,26,27,24,25,15,21,17,22,9,11,23,4,5,6,8,7,10,16,3,1,2/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.4,28.4/rA:57N4N4N2C3C3C3C3C3C3C3C3CCCC3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s3s8;s5s10;s1;s1;s1;s4;s3s7;s6s15;s2;s2;s2;s5;s8s21;s16;s23;s23;s24;s25;s26s27;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476379 0.1009305 0.0753181 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= 318 319 319 319 320 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20654 LenP2D= 62304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.30D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 320 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1131.83275920422 -1131.91875801513 -0.085998810910 -1132.18757280107 -0.268814785933 -1132.20527894538 -0.017706144317 -1132.22670259859 -0.021423653212 -1132.23006317324 -0.003360574643 -1132.23015561583 -0.000092442590 -1132.23019477575 -0.000039159923 -1132.23020774445 -0.000012968703 -1132.23023583365 -0.000028089201 -1132.23023205998 0.000003773677 -1132.23023653842 -0.000004478444 -1132.23023664319 -0.000000104774 -1132.23023664455 -0.000000001355 -1132.23023664471 -0.000000000166 -1132.23023664474 -0.000000000025 -1132.23023664 16 1.126974016477e+03 -7.588904635688e+03 2.827472476621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. 1.38246712e+00 3.74127320e+00 2.83094146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007155844 0.000206763 -0.000027463 0.005694474 -0.002098311 -0.000316716 0.021598520 -0.003005506 -0.001513730 0.008981043 0.001822770 0.000479406 -0.001769291 0.005925370 0.000626979 0.007820058 0.009176220 0.001147027 0.001952731 -0.013073666 -0.000099678 -0.002647478 0.005358816 0.000969891 -0.009609498 -0.009938292 -0.001548332 -0.003453442 -0.012720209 -0.002257268 -0.005718914 -0.012164256 -0.001628897 -0.014812648 -0.019442218 -0.002503485 -0.007908750 0.010735027 0.023412312 -0.007120749 0.015659198 -0.020999372 -0.014466000 0.007448491 0.000854652 -0.013697167 0.008752551 0.000913016 0.014853077 0.002593043 0.000449375 0.012220429 0.012613483 -0.020250129 0.005217156 -0.023749149 -0.003695609 0.011574308 0.005350711 0.023677095 0.014202285 0.001868272 0.000508783 -0.011641101 0.008384759 0.001077383 0.007153123 0.007278207 0.001210601 0.003469569 0.001233263 -0.007057184 -0.001483905 0.004196749 0.005313664 -0.001300689 -0.005826286 -0.012352377 -0.006758355 -0.006499734 0.010298868 -0.009031294 -0.010754580 -0.000329920 0.002787261 0.002727852 0.000476578 -0.002498424 0.003876077 0.000415971 0.006763101 0.006349924 0.000761706 0.003708472 0.005865046 -0.001136653 0.003558192 0.005549181 0.002541050 0.001207053 -0.001841996 -0.007203560 0.000905929 -0.004295850 -0.005512021 0.002833521 -0.003131466 -0.006549866 0.002527075 -0.004415740 0.005779217 0.000928297 -0.003357675 0.006717680 0.000811457 -0.005473399 0.004642255 0.001471827 0.000719303 0.000026850 -0.003813566 0.000124933 -0.000126809 -0.002586462 -0.005180175 0.004195575 -0.002044842 -0.002932454 0.006642665 -0.004018800 -0.003366477 0.005669495 -0.000841623 0.006613853 0.002996780 -0.003515443 0.008390276 0.001374248 -0.000602772 0.007295450 -0.000792806 -0.001859728 -0.000627754 -0.007371989 -0.002560082 -0.003309409 -0.005860974 -0.003671519 -0.001403108 -0.006479060 -0.000603957 0.001615916 0.000236677 0.003813570 -0.000919831 -0.000101668 0.001794487 0.001701038 -0.002327635 0.000956753 0.002288571 0.004298971 -0.000242988 -0.000586294 -0.001318303 -0.000671299 -0.000813763 0.001745057 -0.000697144 -0.000793513 -0.000098329 0.023749149 0.007193316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.24474037472 -1132.24477636284 -0.000035988121 -1132.24477609395 0.000000268883 -1132.24477655002 -0.000000456071 -1132.24477658428 -0.000000034258 -1132.24477659497 -0.000000010686 -1132.24477659537 -0.000000000399 -1132.24477659544 -0.000000000074 -1132.24477659543 0.000000000009 -1132.24477660 9 1.126370196630e+03 -7.552853128236e+03 2.809922674495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.294747 -0.289038 -0.256197 -0.232606 -0.216092 -0.202928 -0.196943 -0.192149 -0.179787 -0.156053 -0.153451 -0.151340 -0.146077 -0.140959 -0.139330 -0.136825 -0.133465 -0.123615 -0.107434 -0.100204 -0.095435 -0.088303 -0.082428 -0.081005 -0.075450 -0.073731 -0.072138 -0.070181 -0.067142 -0.064920 -0.062633 -0.061327 -0.057478 -0.054539 -0.043593 -0.031303 -0.028443 -0.024597 -0.021363 -0.018918 -0.018524 -0.016482 -0.011902 -0.007597 -0.005710 0.002616 0.005686 0.009490 0.011477 0.013259 0.014977 0.024753 0.030139 0.033852 0.041506 0.045532 0.048033 0.053206 0.055770 0.058769 0.062849 0.067873 0.069959 0.075595 0.078030 0.083081 0.085366 0.087176 0.091243 0.097251 0.098556 0.101404 0.106536 0.110556 0.113208 0.116207 0.118913 0.120689 0.124983 0.127223 0.131813 0.138520 0.144377 0.148011 0.153703 0.159226 0.159589 0.162607 0.165681 0.167686 0.172071 0.177040 0.177981 0.187412 0.190005 0.197977 0.201125 0.207535 0.211032 0.218016 0.226127 0.228773 0.231630 0.234518 0.237018 0.242092 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22.329934 22.346051 22.349376 22.352466 22.356971 22.371323 22.383913 22.391042 22.391795 22.426785 22.459035 22.489184 22.510759 22.518934 22.541510 22.548059 22.557269 22.578925 22.608595 22.611923 31.262408 31.274172 31.381128 22.049760 22.049743 22.044491 15.955212 15.955569 15.955642 15.955776 15.955838 15.955731 15.955854 15.955854 15.952380 15.953127 15.952717 15.952167 15.953560 15.951367 15.952135 15.953720 15.953338 15.951943 15.953638 15.953131 15.954351 15.954322 15.955531 15.955806 15.955490 1.796921 1.797852 1.777866 1.571758 1.567569 1.514317 1.645746 1.562942 1.498341 1.568193 1.434246 1.556982 1.435716 1.590672 1.634788 1.551793 1.584863 1.617267 1.601597 1.523001 1.622232 1.485400 1.490307 1.222677 1.400458 1.438700 1.308271 1.260409 1.354714 1.266565 1.377585 1.447964 1.350191 1.321987 1.255168 1.283158 1.184719 1.027234 1.315090 1.023875 1.212138 1.216962 1.116693 1.340133 1.338626 1.300246 1.161685 1.210508 1.184046 1.348944 1.165511 1.165695 1.388154 1.323581 1.291631 1.418615 1.138867 1.190547 1.515988 1.531561 1.209556 1.048447 1.176914 1.437928 1.348937 1.212222 1.293006 1.281884 1.812065 1.181272 1.355413 1.547274 1.500823 1.435400 1.581230 1.593804 1.439880 1.779807 1.819216 1.703178 1.621060 1.769813 1.578828 1.706584 1.788666 1.665224 1.740697 1.782988 1.655464 1.342689 1.368740 1.375871 1.230754 1.392367 1.283860 1.210336 1.189014 1.174344 1.326704 1.298696 1.114877 1.247295 1.130444 1.599934 1.575277 1.240474 1.391733 1.469447 1.302938 1.521791 1.302793 1.289020 1.240512 1.686626 1.268292 1.523018 1.521923 1.382062 1.557884 1.455487 1.511032 1.497530 1.677101 1.558519 1.337627 1.487188 1.338663 1.925522 1.382654 1.287150 1.300586 1.314329 1.464415 1.407677 1.287195 1.561862 1.539895 1.649402 1.588295 1.457344 1.282279 1.725008 1.833051 1.361188 1.401625 1.685109 1.733841 1.661215 1.717884 1.544672 1.370990 1.618191 1.629614 1.938131 1.837526 1.849442 1.169779 1.115617 1.322856 1.336383 1.557656 2.224140 1.502291 1.872155 1.483143 1.814010 1.766751 1.601823 1.647127 2.045978 1.878444 2.133940 1.817148 1.607718 1.741166 1.482879 1.576393 2.118544 1.882782 1.947434 1.940789 1.894639 1.740278 1.916091 2.253380 1.917445 1.801645 2.160131 1.958942 1.737537 2.201867 1.980068 2.192099 2.112935 2.102737 2.400367 2.249947 2.823103 1.959940 2.451648 1.976108 2.227927 2.525504 3.489430 2.140127 2.394142 2.327543 3.207724 2.028401 2.186568 2.255967 2.252312 2.015091 2.378123 2.537291 2.050357 2.351906 2.269592 2.425795 2.514285 2.258488 2.608363 2.771442 2.293795 2.540996 2.650178 2.591214 3.085420 3.053870 2.774995 2.778137 2.872661 2.824941 2.798738 2.867623 2.907484 2.749094 2.704728 2.827073 2.736444 2.849701 2.682174 2.960980 2.807313 2.694133 2.783764 2.725407 2.891132 2.738407 2.863300 2.564592 2.928876 2.614356 2.834904 2.620952 2.693483 2.615844 2.734599 2.697186 2.805136 2.762056 2.800765 2.530718 2.568791 2.852912 2.619691 3.002550 2.692071 3.068698 2.941219 2.761642 2.899656 2.942031 2.950032 2.779222 3.023957 3.142723 4.140869 3.026195 2.971942 4.307005 4.369666 57.407101 57.403330 57.405656 57.389178 57.388178 57.409819 57.397465 57.397274 57.400169 57.399335 57.405702 57.403095 57.408774 57.408479 57.411067 57.405328 57.408341 57.396449 57.399024 57.397534 57.400591 57.400819 57.389066 57.381594 57.380639 80.066952 80.066468 80.067812 1.126370196630D+03 PT11564.300S 2017-10-17T02:21:56.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15940 0.83081 0.82233 0.84057 0.99842 1.01103 1.00297 0.20773 0.17396 0.17341 1.15940 0.83081 0.82337 0.83252 1.00054 1.00817 1.00244 0.19779 0.18110 0.17258 1.15975 0.83020 0.88807 0.77234 0.96942 1.12856 0.83299 -0.10123 0.21326 0.26523 1.17435 0.81387 0.75576 0.35335 0.75504 0.96244 0.86211 -0.18271 -0.33949 0.23064 1.17437 0.81389 0.75703 0.36307 0.76273 0.95247 0.86067 -0.24406 -0.27442 0.22656 1.17431 0.81366 0.75330 0.46044 0.92528 0.93028 0.76688 -0.17603 -0.19256 0.20024 1.17430 0.81364 0.74963 0.48990 0.92268 0.92303 0.78004 -0.18035 -0.11918 0.20724 1.17428 0.81369 0.75207 0.45004 0.92297 0.92608 0.78431 -0.14667 -0.19888 0.20263 1.17430 0.81368 0.74731 0.65439 0.94452 0.94169 0.75590 0.13299 0.16709 0.21142 1.17433 0.81367 0.76110 0.42576 0.91314 0.89459 0.78701 0.02039 0.09650 0.20429 1.17433 0.81382 0.74965 0.61615 0.91850 0.95749 0.75964 0.15018 0.15993 0.21026 1.17426 0.81423 0.73331 0.73011 0.89272 0.79964 0.98571 0.19801 0.10200 0.20977 1.17427 0.81421 0.73432 0.72295 0.97168 0.93381 0.76941 0.21229 0.18020 0.08135 1.17427 0.81422 0.73434 0.72353 0.97586 0.88020 0.81885 0.21457 0.14617 0.11336 1.17432 0.81395 0.75160 0.53696 0.93243 0.93339 0.77367 0.13951 0.10266 0.22140 1.17440 0.81362 0.76982 0.45113 0.90551 0.92554 0.73539 0.14379 0.05746 0.24263 1.17433 0.81389 0.74961 0.59589 0.93908 0.93766 0.75368 0.13776 0.11746 0.21013 1.17427 0.81422 0.73440 0.72162 0.93530 0.90979 0.82973 0.19826 0.15342 0.12028 1.17426 0.81424 0.73347 0.72943 0.97548 0.72086 0.98115 0.25063 0.04804 0.20703 1.17427 0.81422 0.73434 0.72275 0.94185 0.96978 0.76311 0.20161 0.19491 0.07612 1.17430 0.81397 0.74973 0.53958 0.94976 0.91047 0.78329 0.20900 0.02888 0.22470 1.17433 0.81391 0.74913 0.59908 0.92420 0.95122 0.75575 0.07382 0.14568 0.21227 1.17427 0.81376 0.74997 0.43363 0.84594 0.86105 0.93033 0.09906 -0.02583 -0.20251 1.17437 0.81396 0.75338 0.54568 0.83836 0.86135 0.92545 0.19848 0.11744 0.15987 1.17435 0.81396 0.75131 0.53746 0.82980 0.87390 0.92843 0.17713 0.12716 0.18839 1.17440 0.81410 0.75712 0.52887 0.81617 0.85488 0.94563 0.12929 0.09575 0.10526 1.17439 0.81410 0.75593 0.53011 0.82228 0.85570 0.94032 0.17350 0.08331 0.08307 1.17441 0.81411 0.75785 0.54285 0.82800 0.87451 0.91011 0.18309 0.17591 -0.03215 0.50612 0.19731 0.50504 0.18797 0.50165 0.20649 0.50304 0.21154 0.50313 0.21134 0.50190 0.21019 0.50544 0.21786 0.50241 0.21446 0.50248 0.21442 0.50183 0.21003 0.50530 0.21696 0.51279 0.22803 0.51349 0.23707 0.50560 0.21912 0.50176 0.20965 0.50251 0.21534 0.50279 0.21082 0.50181 0.20713 0.50303 0.21162 0.50175 0.21002 0.50534 0.21708 0.50260 0.21529 0.51324 0.22961 0.51398 0.24233 0.51609 0.22629 0.51798 0.22277 0.51393 0.22957 0.51471 0.22885 0.51330 0.22603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220622 -0.208697 0.041418 0.614646 0.607699 0.344202 0.239054 0.319501 -0.543297 -0.090770 -0.509941 -0.639768 -0.594496 -0.595371 -0.379887 -0.219280 -0.429480 -0.591302 -0.634579 -0.592968 -0.383666 -0.399377 0.320318 -0.388350 -0.401882 -0.221468 -0.232709 -0.228690 0.296578 0.306990 0.291865 0.285417 0.285530 0.287909 0.276702 0.283128 0.283102 0.288147 0.277734 0.259172 0.249434 0.275288 0.288584 0.282150 0.286388 0.291062 0.285347 0.288238 0.277580 0.282114 0.257147 0.243687 0.257614 0.259245 0.256504 0.256439 0.260671 2.00000 -10.16385 -10.16266 -10.16244 -10.15815 -10.15779 -10.15739 -10.15209 -10.15196 -10.14286 -10.13941 -10.13862 -10.13596 -10.13441 -10.13080 -10.12977 -10.12652 -10.12578 -10.09134 -10.08016 -10.07214 -10.07069 -10.06872 -10.06650 -1.15343 -1.14818 -1.07216 -1.00667 -0.99450 -0.94807 -0.93830 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15946 0.83078 0.82303 0.84672 0.98532 1.00278 0.99513 0.23143 0.18587 0.18985 1.15946 0.83078 0.82375 0.84070 0.98795 1.00063 0.99514 0.22279 0.19125 0.18882 1.15976 0.83021 0.88564 0.78624 0.95775 1.11598 0.84965 -0.05746 0.22229 0.27552 1.17439 0.81389 0.75539 0.37104 0.74746 0.95246 0.86221 -0.17196 -0.29836 0.21517 1.17441 0.81391 0.75678 0.38019 0.75756 0.93994 0.85953 -0.23192 -0.22733 0.20387 1.17434 0.81370 0.75213 0.48156 0.91936 0.91892 0.76694 -0.17866 -0.18379 0.19573 1.17432 0.81366 0.74721 0.51243 0.91377 0.91513 0.77998 -0.16168 -0.12012 0.19601 1.17430 0.81372 0.75063 0.46614 0.91679 0.91117 0.79169 -0.15533 -0.16003 0.17614 1.17431 0.81371 0.74766 0.64743 0.93745 0.93309 0.76353 0.13231 0.19083 0.22027 1.17435 0.81369 0.76189 0.43237 0.91109 0.88571 0.78973 0.01908 0.10094 0.19773 1.17434 0.81383 0.75019 0.61372 0.91310 0.94603 0.77081 0.13448 0.16735 0.21697 1.17429 0.81418 0.73875 0.72681 0.89174 0.80422 0.97575 0.17921 0.09676 0.19472 1.17432 0.81417 0.73999 0.72063 0.95688 0.95444 0.75290 0.18767 0.18701 0.06977 1.17432 0.81417 0.74022 0.72003 0.98147 0.84955 0.83303 0.20042 0.12393 0.11948 1.17434 0.81398 0.75143 0.54795 0.92392 0.92895 0.77525 0.13659 0.11085 0.22100 1.17443 0.81363 0.76768 0.46218 0.89180 0.92142 0.73902 0.10498 0.01467 0.23914 1.17435 0.81392 0.75005 0.60288 0.93061 0.93212 0.75540 0.13457 0.11723 0.21201 1.17432 0.81418 0.74013 0.71910 0.93410 0.88653 0.84375 0.18288 0.13561 0.12543 1.17430 0.81419 0.73902 0.72531 0.97836 0.72396 0.96893 0.22519 0.05117 0.19099 1.17432 0.81418 0.74018 0.71984 0.92705 0.98570 0.75142 0.17755 0.19681 0.06863 1.17433 0.81400 0.74921 0.54846 0.94153 0.90078 0.78915 0.20924 0.04330 0.22069 1.17435 0.81393 0.74965 0.60384 0.91497 0.93951 0.76333 0.06989 0.15283 0.21273 1.17432 0.81381 0.74950 0.45686 0.86369 0.87286 0.87757 0.01373 -0.05927 -0.08046 1.17441 0.81397 0.75555 0.56696 0.86836 0.86982 0.86431 0.18049 0.07478 0.19871 1.17438 0.81397 0.75082 0.56065 0.84059 0.90039 0.87127 0.15645 0.15585 0.18161 1.17442 0.81411 0.75729 0.54448 0.84085 0.89041 0.87096 0.07762 0.11764 0.13329 1.17441 0.81412 0.75548 0.53862 0.85661 0.87283 0.87509 0.19359 0.01645 0.13512 1.17445 0.81411 0.76033 0.55560 0.84816 0.90032 0.84201 0.13100 0.14748 0.04682 0.51005 0.17898 0.50830 0.18623 0.50659 0.21478 0.50732 0.21557 0.50702 0.21286 0.50604 0.21387 0.50929 0.21557 0.50637 0.22154 0.50648 0.22150 0.50585 0.21217 0.50920 0.21758 0.51198 0.23018 0.51391 0.23340 0.50934 0.21746 0.50593 0.21230 0.50654 0.22263 0.50704 0.21386 0.50670 0.21647 0.50710 0.21285 0.50580 0.21171 0.50925 0.21705 0.50659 0.22276 0.51225 0.23295 0.51419 0.23955 0.51224 0.22627 0.51698 0.22545 0.51224 0.23188 0.51322 0.23496 0.51195 0.22627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250371 -0.241259 -0.025580 0.578298 0.573073 0.339762 0.229295 0.314787 -0.560589 -0.086570 -0.500821 -0.596421 -0.557773 -0.556637 -0.384259 -0.128959 -0.423139 -0.556023 -0.591423 -0.555692 -0.390675 -0.395016 0.317391 -0.367372 -0.405970 -0.221054 -0.232326 -0.220282 0.310975 0.305471 0.278627 0.277106 0.280116 0.280098 0.275141 0.272095 0.272015 0.281981 0.273226 0.257835 0.252695 0.273196 0.281770 0.270834 0.279099 0.276832 0.280048 0.282490 0.273700 0.270652 0.254807 0.246262 0.261496 0.257565 0.255875 0.251820 0.261778 2.00000 1.22013972e+00 3.51489088e+00 5.62793422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1013 8.9340 0.1430 9.4580 103.8788 -96.5939 -150.1470 -28.2916 -7.3338 9.4302 151.4995 -48.9732 -102.5263 -28.2916 -7.3338 9.4302 442.3025 26.7580 -5.4308 -148.3963 185.9044 5.1230 1.6871 -2.3830 -12.9029 2.9634 -3822.5886 -3984.4467 -676.5275 -868.2832 -133.8547 47.9593 -41.3841 63.9566 -254.8358 -1868.2492 -1915.5556 -866.6276 -76.8148 32.4805 -30.7374 0 -1132.2447766 5.665E-9 8.647E-6 112.6361874,-36.4103907,-76.2257967,-21.0341411,-5.4524643,7.0111411 C01 [X(C25H29N3)] 1.1450593 3.3629654 0.0558492 @ -0.000005814 0.000001561 -0.000000601 0.000003022 -0.000002692 0.000001855 -0.000009812 -0.000001867 0.000026466 0.000040643 0.000006098 0.000001881 -0.000043779 0.000005688 0.000006698 -0.000009538 -0.000002076 -0.000004257 0.000007369 -0.000003750 -0.000001087 0.000009298 0.000003003 0.000006797 0.000003983 -0.000020323 0.000017566 -0.000000042 0.000004121 -0.000019280 0.000013945 -0.000003479 -0.000014300 -0.000010123 -0.000002601 -0.000001615 0.000005613 0.000007306 -0.000008420 -0.000002038 -0.000001127 0.000004405 -0.000026966 0.000002149 0.000000245 0.000007950 0.000021407 -0.000007853 0.000007851 -0.000011492 -0.000004944 -0.000002437 -0.000001974 0.000001382 -0.000004775 0.000003264 -0.000005803 0.000000683 0.000000114 -0.000012561 0.000016069 -0.000002820 -0.000006229 -0.000010566 -0.000005068 -0.000001572 -0.000011226 -0.000015423 -0.000011638 0.000005203 0.000012604 0.000009165 0.000012177 0.000021170 0.000008924 -0.000013164 -0.000000489 0.000005008 0.000012040 -0.000001642 0.000001642 0.000000279 0.000010328 -0.000010503 0.000010401 -0.000013182 0.000001126 0.000004816 -0.000006109 0.000005758 -0.000003484 0.000003587 0.000002494 -0.000013820 0.000001291 0.000003757 0.000006418 -0.000003921 0.000000253 0.000002173 -0.000003021 0.000002931 0.000011641 0.000003483 -0.000001338 -0.000002481 -0.000001744 0.000000242 -0.000004480 -0.000002197 0.000001422 0.000002315 -0.000003917 -0.000000205 -0.000001741 0.000006089 0.000004000 -0.000000935 -0.000001378 0.000000129 0.000002086 0.000001153 0.000000303 -0.000003444 0.000002328 -0.000000194 -0.000003611 0.000000492 -0.000003717 0.000004974 -0.000004435 -0.000005027 0.000005722 0.000001045 -0.000000177 0.000006641 0.000000646 -0.000001740 -0.000010592 -0.000002243 0.000005076 -0.000002428 -0.000001103 0.000004897 0.000007755 -0.000001651 0.000000399 -0.000001009 -0.000004724 -0.000001376 -0.000007997 0.000002027 -0.000001800 -0.000000078 0.000003326 0.000003400 -0.000004362 -0.000005959 0.000000136 -0.000005689 0.000009487 -0.000007317 0.000000635 -0.000003927 0.000003804 0.000000498 0.000006446 -0.000001376 0.000004229 -0.000003876 0.000002770 342.28759999999977 AuxInfo=1/0/N:12,13,14,18,19,20,28,26,27,24,25,15,21,17,22,9,11,23,4,5,6,8,7,10,16,3,1,2/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.4,28.4/rA:57N4N4N2C3C3C3C3C3C3C3C3CCCC3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s3s8;s5s10;s1;s1;s1;s4;s3s7;s6s15;s2;s2;s2;s5;s8s21;s16;s23;s23;s24;s25;s26s27;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000182541 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H29N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.28759999999977 2 1 AuxInfo=1/0/N:12,13,14,18,19,20,28,26,27,24,25,15,21,17,22,9,11,23,4,5,6,8,7,10,16,3,1,2/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.4,28.4/rA:57N4N4N2C3C3C3C3C3C3C3C3CCCC3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s3s8;s5s10;s1;s1;s1;s4;s3s7;s6s15;s2;s2;s2;s5;s8s21;s16;s23;s23;s24;s25;s26s27;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25077.inp" -scrdir="/scratch/" chk=000182541-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 000182541 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000051 0.081784 0.022889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2484.3154515801 338 788 338 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C25H29N3(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28759999999977 AuxInfo=1/0/N:12,13,14,18,19,20,28,26,27,24,25,15,21,17,22,9,11,23,4,5,6,8,7,10,16,3,1,2/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.4,28.4/rA:57N4N4N2C3C3C3C3C3C3C3C3CCCC3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s3s8;s5s10;s1;s1;s1;s4;s3s7;s6s15;s2;s2;s2;s5;s8s21;s16;s23;s23;s24;s25;s26s27;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476379 0.1009305 0.0753181 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= 25651 NPrTT= 129961 LenC2= 20654 LenP2D= 62304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.30D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 318 318 320 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1131.84702950977 -1131.91541065326 -0.068381143493 -1132.20211294026 -0.286702286991 -1132.22267626457 -0.020563324313 -1132.24007378398 -0.017397519408 -1132.24437868008 -0.004304896104 -1132.24449804465 -0.000119364568 -1132.24453528100 -0.000037236347 -1132.24479834663 -0.000263065631 -1132.24482311880 -0.000024772170 -1132.24481344510 0.000009673696 -1132.24482463602 -0.000011190922 -1132.24482499667 -0.000000360644 -1132.24482499922 -0.000000002553 -1132.24482499941 -0.000000000194 -1132.24482499947 -0.000000000060 -1132.24482499954 -0.000000000060 -1132.24482500 17 1.126369871742e+03 -7.552852496597e+03 2.809922348276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 670000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.12D+03 1.68D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.38D+02 2.48D+00. 171 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 6.94D-01 5.89D-02. 171 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.79D-04 8.99D-04. 96 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 2.80D-08 9.30D-06. 11 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.52D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.36D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 794 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.364 -29.730 340.854 12.505 13.688 168.433 793.341 -67.046 674.220 42.440 47.535 297.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12060.900S 2017-10-17T03:12:22.000+02:00 -14.35777 -14.35237 -14.19352 -10.18376 -10.17918 -10.16385 -10.16266 -10.16245 -10.15815 -10.15779 -10.15740 -10.15209 -10.15196 -10.14288 -10.13942 -10.13862 -10.13596 -10.13441 -10.13081 -10.12977 -10.12653 -10.12578 -10.09135 -10.08017 -10.07215 -10.07069 -10.06872 -10.06650 -1.15343 -1.14819 -1.07216 -1.00668 -0.99451 -0.94807 -0.93830 -0.92050 -0.90544 -0.89835 -0.89681 -0.89214 -0.89181 -0.88412 -0.85151 -0.84283 -0.83991 -0.81405 -0.79688 -0.78200 -0.77266 -0.74865 -0.72923 -0.72659 -0.71093 -0.70689 -0.68621 -0.68310 -0.67817 -0.67791 -0.67734 -0.66363 -0.65081 -0.64239 -0.62219 -0.62067 -0.61400 -0.61077 -0.60717 -0.60563 -0.60325 -0.59580 -0.58696 -0.58496 -0.58322 -0.58129 -0.57740 -0.57599 -0.57595 -0.57307 -0.57201 -0.57093 -0.56520 -0.56296 -0.54829 -0.54585 -0.54326 -0.53752 -0.53248 -0.52172 -0.51444 -0.48864 -0.48205 -0.47153 -0.46557 -0.45986 -0.43122 -0.42536 -0.40270 -0.39191 -0.38615 -0.29475 -0.28904 -0.25620 -0.23260 -0.21610 -0.20292 -0.19694 -0.19215 -0.17979 -0.15605 -0.15345 -0.15134 -0.14607 -0.14096 -0.13933 -0.13682 -0.13346 -0.12361 -0.10744 -0.10021 -0.09544 -0.08831 -0.08243 -0.08101 -0.07546 -0.07374 -0.07214 -0.07018 -0.06714 -0.06492 -0.06263 -0.06134 -0.05748 -0.05454 -0.04359 -0.03131 -0.02844 -0.02460 -0.02137 -0.01892 -0.01852 -0.01648 -0.01191 -0.00759 -0.00571 0.00262 0.00569 0.00949 0.01148 0.01324 0.01497 0.02475 0.03014 0.03386 0.04148 0.04551 0.04803 0.05320 0.05575 0.05877 0.06285 0.06787 0.06994 0.07559 0.07802 0.08307 0.08535 0.08718 0.09124 0.09726 0.09855 0.10140 0.10654 0.11056 0.11320 0.11621 0.11891 0.12069 0.12494 0.12723 0.13183 0.13851 0.14437 0.14801 0.15369 0.15923 0.15960 0.16263 0.16571 0.16770 0.17205 0.17706 0.17797 0.18743 0.19002 0.19799 0.20110 0.20753 0.21104 0.21802 0.22611 0.22877 0.23163 0.23452 0.23698 0.24213 0.24708 0.25104 0.25906 0.26310 0.26896 0.27234 0.27553 0.28328 0.29467 0.30672 0.31486 0.32413 0.32907 0.33410 0.33921 0.34507 0.35101 0.36712 0.37804 0.38765 0.39200 0.40006 0.41302 0.42433 0.43182 0.43342 0.44228 0.44558 0.45064 0.46105 0.46648 0.46906 0.48226 0.48624 0.49418 0.52109 0.52763 0.54114 0.55446 0.57812 0.58140 0.59000 0.62680 0.62982 0.64335 0.65590 0.65898 0.67165 0.68029 0.69912 0.70975 0.71170 0.72653 0.73155 0.74168 0.74819 0.75688 0.76426 0.77548 0.78201 0.79294 0.81424 0.81899 0.82695 0.83350 0.84848 0.86140 0.86741 0.87044 0.87447 0.87883 0.89039 0.89429 0.92125 0.92227 0.92452 0.92757 0.94411 0.94800 0.95101 0.95220 0.95555 0.96962 0.97592 0.98682 1.00803 1.00953 1.01466 1.02424 1.03618 1.04853 1.06141 1.08906 1.10810 1.11118 1.14551 1.16049 1.19293 1.23843 1.27794 1.30269 1.31414 1.34155 1.39189 1.43680 22.07800 22.23370 22.24846 22.30445 22.31103 22.32993 22.34605 22.34937 22.35247 22.35697 22.37132 22.38391 22.39104 22.39179 22.42678 22.45903 22.48918 22.51075 22.51893 22.54151 22.54805 22.55727 22.57892 22.60859 22.61192 31.26241 31.27417 31.38113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250311 -0.241221 -0.025543 0.578578 0.573068 0.339729 0.229096 0.314803 -0.560740 -0.086775 -0.500587 -0.596351 -0.557845 -0.556707 -0.384423 -0.128802 -0.423042 -0.555935 -0.591469 -0.555720 -0.390806 -0.394888 0.317183 -0.367341 -0.405896 -0.221027 -0.232185 -0.220333 0.310971 0.305358 0.278619 0.277096 0.280087 0.280124 0.275142 0.272121 0.272041 0.282000 0.273233 0.257829 0.252659 0.273169 0.281760 0.270827 0.279090 0.276852 0.280064 0.282506 0.273712 0.270672 0.254811 0.246216 0.261526 0.257567 0.255860 0.251779 0.261799 2.00000 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 N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.250311 -0.241221 -0.025543 0.578578 0.573068 0.339729 0.229096 0.314803 -0.249769 -0.086775 -0.195229 0.239451 0.269542 0.270568 -0.126594 -0.128802 -0.170384 0.269821 0.244537 0.271169 -0.135994 -0.148672 0.317183 -0.105815 -0.148330 0.034834 0.019594 0.041466 2.00000 1.04485952e+00 -3.37975226e+00 3.31593451e-01 4.47364299e+02 -2.97304046e+01 3.40853560e+02 1.25054420e+01 1.36876716e+01 1.68432620e+02 -2.0873 -0.0005 -0.0004 0.0003 4.1769 5.6210 28.3523 36.4761 44.1047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3070 36.4533 43.9963 53.0350 63.7413 73.5905 78.0676 96.2729 128.4199 153.1928 170.0101 182.2478 191.3573 197.0990 215.7671 233.3137 244.6662 248.5198 256.2852 263.3957 300.0257 313.7677 326.8462 330.1290 346.0432 352.4021 358.5764 375.5482 385.9658 403.5687 415.3606 428.1853 446.8792 454.4317 463.7803 466.8782 493.7630 501.8368 507.7887 541.9160 574.0859 584.8560 598.0333 615.0277 617.5320 643.4896 665.6988 685.6426 698.2656 708.4563 726.7174 734.2998 770.9326 781.0450 794.6790 804.2573 819.9869 846.3305 848.5285 858.6555 902.4092 906.3828 910.8668 924.2826 929.3124 930.1745 930.8110 950.0301 955.9134 958.8392 975.2486 985.4486 990.8957 994.5216 1013.5013 1027.5231 1042.9108 1044.0626 1084.5898 1089.1703 1094.8142 1100.1880 1102.8755 1103.1106 1115.5075 1133.5446 1168.3152 1177.0601 1183.5375 1192.8111 1210.6771 1212.3445 1217.5107 1219.1962 1243.4610 1246.0483 1252.9514 1267.1165 1287.6885 1293.8762 1319.3521 1329.2721 1378.6809 1379.6349 1395.3861 1409.5512 1417.6139 1419.0552 1420.4366 1420.9687 1424.2381 1431.6382 1439.8148 1451.8667 1452.4231 1454.3935 1455.5965 1460.6027 1461.9335 1463.4515 1466.8404 1475.7238 1479.7630 1480.5982 1484.6145 1486.4541 1488.1689 1500.1422 1501.3233 1524.0566 1551.2074 1574.2271 1580.2486 1603.1167 1617.4304 1617.6289 3031.2720 3031.7839 3032.0800 3032.6750 3035.0267 3035.8279 3121.6242 3146.4869 3146.7822 3147.2435 3147.7379 3147.8102 3149.0391 3151.6340 3153.5610 3153.7307 3154.5352 3155.7585 3156.6818 3162.0137 3162.5152 3164.5117 3165.2149 3165.5054 3170.4400 3177.5183 3179.1247 3186.5178 3190.6741 3.3805 3.5627 2.9139 4.2129 4.1115 3.9983 4.0455 4.1675 3.3351 1.6714 1.1819 3.6687 1.5907 3.7129 4.0677 2.8554 1.2057 1.9207 2.0045 2.1350 3.4476 3.5503 1.0896 1.1869 3.0202 3.2074 3.1932 3.0116 2.6182 2.8369 2.7684 3.3040 3.3202 3.2317 3.4080 4.2625 4.4330 3.6320 3.6301 3.1449 6.8744 4.0504 5.2773 6.2623 4.5031 4.1361 6.3192 5.9754 4.2857 2.0153 6.5218 3.3880 2.0615 3.9820 2.2748 3.3271 1.4615 2.4467 4.4603 1.2621 2.2184 2.6359 4.4325 1.8000 1.6658 2.7146 2.5342 1.6376 2.9738 1.4073 1.3601 2.6056 2.0330 5.9858 1.3444 2.2043 1.1918 1.1909 1.8193 1.6961 1.4916 1.5896 1.3047 1.3038 1.6515 3.1770 1.9190 1.5347 1.0575 1.1177 1.8486 1.8405 1.7962 1.7793 2.0171 1.8295 2.1832 1.7578 1.8547 2.2722 1.5682 1.9405 4.6335 5.7625 4.8540 3.5524 1.2050 1.1562 1.1343 1.1348 3.7509 4.3831 2.6075 1.0549 1.0557 1.1612 1.1569 1.0441 1.0448 1.3149 1.0645 1.5031 1.0654 1.1673 2.3069 1.0497 1.0510 1.0607 1.0623 3.4632 8.4836 7.1267 6.4658 6.0313 6.5187 6.8398 1.0318 1.0318 1.0318 1.0318 1.0329 1.0330 1.0886 1.1047 1.0877 1.1038 1.1058 1.1059 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