Gaussian 09 GINC-KIMIK2102 CBGUSER 000131630 EM64L-G09RevD.01 16-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 364.2716999999997 0 1 AuxInfo=1/0/N:22,29,27,28,25,26,20,21,15,16,7,8,9,10,19,18,13,23,14,11,24,12,17,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,28.1,29.1/rA:55O1O1NNN2NCCCCC3C3CC3C3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s1s4;;;s11;s11;s5s13s14;s12;s13;s14s15;s14s16;s13;s18;s2s6s19;s23;s23;s25;s26;s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s22;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24316.inp" -scrdir="/scratch/" chk=000131630.chk nprocshared=8 mem=21GB #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 000131630 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 12 24 7 8 11 9 10 12 6 17 24 50 9 30 31 10 32 33 34 35 36 37 15 16 18 17 19 22 38 17 20 21 20 39 21 40 23 41 42 24 43 44 45 46 47 48 49 25 26 27 51 28 52 29 53 29 54 55 1.2332 1.2306 1.4656 1.4651 1.3927 1.4607 1.4646 1.3953 1.3528 1.2995 1.3749 1.0149 1.5271 1.0968 1.0968 1.5288 1.0968 1.0968 1.097 1.0953 1.097 1.0929 1.4151 1.4151 1.509 1.5224 1.5206 1.53 1.0961 1.4998 1.3948 1.3949 1.3948 1.0878 1.3949 1.0877 1.4993 1.0963 1.0965 1.5039 1.0969 1.0953 1.0827 1.0867 1.0953 1.0958 1.0919 1.391 1.3909 1.3949 1.0866 1.3949 1.0866 1.3949 1.0861 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 6 5 5 24 3 3 3 9 9 30 3 3 3 10 10 32 4 4 4 7 7 34 4 4 4 8 8 36 3 3 15 1 1 4 17 17 17 19 19 22 17 17 20 11 11 20 11 11 21 5 5 13 12 12 12 23 23 41 13 13 13 24 24 43 14 14 15 14 14 16 13 13 13 47 47 48 18 18 25 2 2 6 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 11 11 10 12 12 17 24 50 50 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 4 18 18 19 22 38 22 38 38 20 21 21 20 39 39 21 40 40 13 14 14 23 41 42 41 42 42 24 43 44 43 44 44 15 45 45 16 46 46 47 48 49 48 49 49 25 26 26 6 19 19 27 51 51 28 52 52 29 53 53 29 54 54 28 55 55 118.1764 120.6938 121.1061 116.3985 119.5224 124.0776 119.0208 125.4429 114.3814 120.0988 110.6894 110.8222 109.2443 108.0064 109.8682 108.166 110.7909 111.0208 109.1991 107.8103 109.9669 108.0024 111.9459 106.795 110.118 110.4509 110.0555 107.3254 112.7819 106.5678 110.4637 110.1709 109.162 107.5444 121.3958 121.3839 117.2203 124.1522 119.6287 116.2186 108.3445 110.1701 109.5607 111.6297 108.2747 108.8236 119.9803 120.0345 119.9852 121.3879 120.5997 118.01 121.3868 120.655 117.9512 121.7821 118.5717 119.6279 112.0974 109.2001 109.4799 108.8491 109.7756 107.3165 111.0669 110.2276 110.9353 107.1475 109.3293 108.0113 120.0123 122.693 117.2908 120.0075 121.194 118.7954 110.3167 111.5821 113.0995 107.6125 107.6465 106.3162 119.7131 119.7362 120.5507 123.1656 121.4629 115.2831 119.7277 120.9412 119.331 119.7216 120.9108 119.3675 119.996 120.005 119.999 120.0094 120.0006 119.9899 119.9946 119.9951 120.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 17 17 6 6 5 5 50 50 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 16 16 3 3 15 15 1 1 1 4 4 4 19 19 22 22 38 38 17 17 17 22 22 22 38 38 38 17 17 17 19 19 19 38 38 38 20 20 21 21 17 17 21 21 17 17 20 20 11 11 39 39 11 11 40 40 12 12 41 41 42 42 13 13 43 43 44 44 18 18 26 26 18 18 25 25 23 23 51 51 23 23 52 52 25 25 53 53 26 26 54 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 9 30 31 9 30 31 10 32 33 10 32 33 15 16 15 16 7 34 35 7 34 35 8 36 37 8 36 37 1 18 1 18 24 50 13 14 2 19 2 19 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 20 39 20 39 21 40 21 40 23 41 42 23 41 42 5 14 5 14 5 14 24 43 44 24 43 44 24 43 44 47 48 49 47 48 49 47 48 49 5 13 5 13 15 45 15 45 16 46 16 46 14 45 14 45 14 46 14 46 25 26 25 26 25 26 2 6 2 6 2 6 27 51 27 51 28 52 28 52 29 53 29 53 29 54 29 54 28 55 28 55 27 55 27 55 23.6856 143.4971 -97.4207 -154.562 -34.7505 84.3317 29.5144 149.2765 -91.75 -152.2456 -32.4834 86.49 -29.9984 149.9412 151.8057 -28.2546 32.4262 -88.5778 155.2011 -147.1468 91.8492 -24.372 22.0804 -98.9267 144.5409 -158.3681 80.6247 -35.9076 0.0067 -179.7414 -179.5316 0.7203 15.1872 -168.0186 3.751 -177.8134 178.6738 2.0521 2.0489 -174.5727 -56.5413 62.3227 -179.3516 -178.0277 -59.1638 59.1619 64.1951 -176.941 -58.6153 -54.2193 64.7125 -177.4069 -175.8865 -56.9547 60.9259 66.5911 -174.477 -56.5964 179.9352 -0.6417 -0.0068 179.4163 -179.9384 -0.919 0.0037 179.0231 2.2235 -118.4813 124.2928 -178.0163 61.279 -55.9469 -35.4702 146.1103 86.9087 -91.5108 -153.4013 28.1792 48.4393 -70.1583 170.2519 -73.0451 168.3573 48.7675 167.1877 48.5901 -70.9997 176.9813 -63.4522 56.3609 -62.5977 56.9687 176.7819 56.8453 176.4118 -63.7751 -148.4668 30.0034 31.5809 -149.9489 -179.9488 -0.6894 0.0036 179.263 179.9456 0.5964 -0.0067 -179.356 0.0033 -179.2953 -179.4342 1.2671 0.003 179.3678 -179.042 0.3227 -90.0136 89.9983 30.8941 -149.094 148.0859 -31.9022 148.414 -34.9013 -91.148 85.5367 25.6693 -157.6461 -180.0 0.1422 -0.012 -179.8698 180.0 -0.1269 0.012 179.8851 0.0043 -179.9555 179.8644 -0.0954 -0.0043 179.9539 -179.8794 0.0789 0.0032 -179.9775 179.9631 -0.0177 -0.0032 179.9775 -179.9615 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 330 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 55 55 55 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= 130992 LenC2= 17657 LenP2D= 54000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.66D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00219 0.00281 0.00365 0.00499 0.00757 0.00776 0.00807 0.00931 0.01167 0.01209 0.01582 0.01700 0.01729 0.01769 0.01866 0.01931 0.01958 0.02016 0.02042 0.02071 0.02120 0.02130 0.02153 0.02157 0.02159 0.02160 0.02169 0.02170 0.02186 0.02190 0.02209 0.02386 0.02452 0.02996 0.03258 0.03797 0.04164 0.04251 0.04377 0.04699 0.04915 0.05160 0.05525 0.05544 0.05590 0.05599 0.05679 0.05764 0.06061 0.06167 0.06358 0.06581 0.08433 0.09093 0.09124 0.09191 0.09386 0.09513 0.09670 0.10326 0.10463 0.10850 0.12704 0.13631 0.14762 0.15714 0.15840 0.15940 0.15974 0.15999 0.16000 0.16003 0.16009 0.16014 0.16027 0.16065 0.16123 0.16190 0.17592 0.19724 0.20743 0.21975 0.21994 0.22009 0.22112 0.22457 0.22695 0.22920 0.23469 0.23752 0.24678 0.24798 0.24897 0.25010 0.25122 0.25510 0.25838 0.27354 0.27561 0.28826 0.29059 0.29350 0.29732 0.30356 0.31208 0.31875 0.32274 0.33278 0.33665 0.33974 0.33988 0.34027 0.34032 0.34041 0.34051 0.34078 0.34103 0.34150 0.34174 0.34205 0.34268 0.34295 0.34482 0.34557 0.34717 0.35037 0.35081 0.35164 0.35215 0.35255 0.35263 0.35272 0.35292 0.35371 0.35940 0.36069 0.37147 0.37778 0.41041 0.41525 0.42490 0.42932 0.44350 0.44773 0.45166 0.46297 0.46472 0.46552 0.46635 0.47056 0.47112 0.47404 0.48293 0.49418 0.50746 0.63823 0.87627 0.90388 RFO step: Lambda=-1.17605419D-07. 1 2 3 0.00244916 0.00000393 0.00000000 0.00000114 0.00000015 0.00000015 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 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 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 2.39716 2.39136 2.79734 2.78444 2.64465 2.79909 2.79862 2.63610 2.65961 2.51689 2.63954 1.93142 2.90401 2.09222 2.10040 2.91509 2.08569 2.10052 2.09466 2.08373 2.09771 2.08905 2.70142 2.71003 2.92085 2.89558 2.92860 2.94019 2.08643 2.79202 2.68874 2.69667 2.65662 2.06683 2.64521 2.06822 2.87320 2.10016 2.08961 2.87915 2.09555 2.08388 2.06995 2.06756 2.08922 2.08822 2.08644 2.68024 2.67803 2.66767 2.06794 2.67245 2.07427 2.67377 2.07092 2.67006 2.07098 2.07094 2.03773 2.11064 2.13473 2.03447 2.07411 2.17273 2.04303 2.23117 1.98589 2.05844 1.93179 1.90918 1.94248 1.88938 1.91409 1.87530 1.94016 1.90761 1.95091 1.87355 1.91442 1.87438 1.93530 1.92709 1.87388 1.91958 1.93323 1.87337 1.93284 1.93296 1.92606 1.89994 1.88961 1.88104 2.11062 2.12644 2.04611 2.11275 2.15126 2.01900 1.91678 1.91281 1.91401 1.94802 1.88016 1.89147 2.13579 2.10713 2.04022 2.11242 2.09987 2.07057 2.11309 2.10180 2.06776 2.11886 2.04329 2.11942 2.00077 1.86732 1.91327 1.91673 1.90920 1.85031 1.95851 1.92410 1.94418 1.87167 1.88873 1.87311 2.12697 2.10122 2.05487 2.12749 2.06069 2.09491 1.92618 1.93754 1.93873 1.88521 1.89192 1.88249 2.11764 2.09277 2.07247 2.11796 2.18790 1.97625 2.10315 2.08558 2.09418 2.10980 2.08674 2.08665 2.10112 2.08893 2.09312 2.09371 2.09225 2.09722 2.08610 2.09862 2.09846 0.34536 2.42571 -1.78795 -2.78240 -0.70205 1.36748 0.62915 2.69410 -1.51651 -2.52648 -0.46153 1.61105 -0.21388 2.92182 2.94232 -0.20516 0.64239 -1.48972 2.75644 -2.43648 1.71459 -0.32242 0.32969 -1.77992 2.42179 -2.87857 1.29501 -0.78647 -0.05443 3.10670 -3.12795 0.03318 0.30015 -2.97856 0.05347 3.13501 3.08231 -0.01209 0.08278 -3.01163 -1.00665 1.12984 -3.08533 -3.09891 -0.96242 1.10559 1.14317 -3.00353 -0.93551 -0.99194 1.13713 -3.10573 -3.07733 -0.94826 1.09207 1.17456 -2.97956 -0.93923 -3.14159 -0.02790 0.00563 3.11932 3.13432 -0.04334 -0.01296 3.09257 0.26342 -1.86617 2.41807 -2.89818 1.25542 -0.74353 -0.60783 2.59644 1.53810 -1.54081 -2.67075 0.53352 0.84321 -1.24175 2.96395 -1.28183 2.91641 0.83892 2.92696 0.84201 -1.23548 3.11180 -1.08167 1.01290 -1.04406 1.04565 3.14023 1.02359 3.11330 -1.07531 -3.04922 0.03230 0.08192 -3.11975 3.12276 -0.00147 -0.00875 -3.13299 -3.13037 0.02636 0.00132 -3.12513 0.00526 3.12994 -3.10888 0.01579 0.00967 3.13584 -3.09654 0.02962 -1.02002 2.14826 1.08247 -2.03244 3.10635 -0.00856 2.62104 -0.56996 -1.54678 1.54540 0.46884 -2.72217 -3.11082 0.05593 0.00438 -3.11204 3.11211 -0.03090 -0.00348 3.13669 -0.00148 -3.13748 3.11483 -0.02118 -0.00035 3.14101 -3.14052 0.00084 -0.00241 -3.14126 3.13359 -0.00526 0.00330 -3.14103 -3.13805 0.00080 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00362 0.00005 0.00000 0.00176 0.00170 -0.00023 -0.00015 0.00032 0.00003 -0.00020 0.00005 -0.00030 -0.00005 0.00014 0.00007 0.00027 0.00003 -0.00003 0.00017 -0.00002 -0.00009 0.00011 0.00040 0.00026 0.00018 0.00031 0.00018 0.00010 0.00044 0.00031 0.00023 -0.00031 -0.00018 0.00012 0.00025 0.00040 0.00015 -0.00004 -0.00029 -0.00379 -0.00403 -0.00378 -0.00373 -0.00397 -0.00373 -0.00024 0.00004 -0.00033 -0.00005 -0.00029 0.00000 0.00005 -0.00005 -0.00005 0.00006 -0.00004 -0.00004 -0.00004 -0.00013 -0.00013 -0.00017 -0.00020 -0.00021 -0.00020 -0.00024 -0.00024 -0.00009 -0.00013 -0.00013 0.00002 -0.00026 0.00033 0.00005 0.00038 0.00012 0.00008 -0.00018 -0.00028 -0.00018 0.00001 0.00012 -0.00015 0.00010 -0.00027 -0.00002 -0.00003 -0.00014 0.00022 0.00011 0.00121 0.00130 0.00150 0.00158 0.00144 0.00153 0.00031 0.00005 0.00043 0.00016 0.00042 0.00016 0.00018 0.00013 0.00010 0.00005 -0.00018 -0.00017 -0.00010 -0.00009 -0.00001 -0.00002 0.00005 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00009 0.00000 -0.00007 0.00002 0.00009 0.00000 0.00007 -0.00002 2.39712 2.39137 2.79743 2.78445 2.64468 2.79901 2.79869 2.63619 2.65953 2.51692 2.63954 1.93142 2.90398 2.09227 2.10037 2.91509 2.08560 2.10051 2.09464 2.08372 2.09769 2.08911 2.70144 2.71009 2.92086 2.89553 2.92857 2.94022 2.08645 2.79199 2.68872 2.69669 2.65659 2.06682 2.64521 2.06820 2.87311 2.10015 2.08968 2.87915 2.09555 2.08388 2.06996 2.06755 2.08922 2.08822 2.08643 2.68025 2.67801 2.66765 2.06796 2.67244 2.07426 2.67377 2.07091 2.67006 2.07097 2.07094 2.03763 2.11031 2.13514 2.03438 2.07428 2.17256 2.04305 2.23118 1.98596 2.05836 1.93174 1.90923 1.94237 1.88948 1.91411 1.87529 1.94023 1.90770 1.95091 1.87343 1.91443 1.87432 1.93531 1.92705 1.87374 1.91953 1.93330 1.87352 1.93283 1.93288 1.92620 1.89989 1.88969 1.88096 2.11032 2.12682 2.04604 2.11288 2.15138 2.01875 1.91678 1.91285 1.91390 1.94793 1.88026 1.89154 2.13571 2.10725 2.04018 2.11247 2.09982 2.07056 2.11310 2.10191 2.06762 2.11881 2.04345 2.11930 2.00089 1.86745 1.91296 1.91678 1.90932 1.85018 1.95850 1.92418 1.94412 1.87172 1.88870 1.87310 2.12698 2.10119 2.05489 2.12751 2.06065 2.09493 1.92618 1.93750 1.93879 1.88520 1.89193 1.88248 2.11756 2.09286 2.07246 2.11794 2.18791 1.97626 2.10318 2.08559 2.09414 2.10980 2.08673 2.08666 2.10110 2.08896 2.09311 2.09371 2.09226 2.09721 2.08611 2.09861 2.09846 0.34347 2.42396 -1.78974 -2.78344 -0.70295 1.36653 0.63084 2.69576 -1.51487 -2.52566 -0.46074 1.61182 -0.21378 2.92146 2.94333 -0.20461 0.64435 -1.48769 2.75840 -2.43293 1.71821 -0.31889 0.32756 -1.78193 2.41983 -2.88237 1.29133 -0.79009 -0.05438 3.10669 -3.12619 0.03488 0.29992 -2.97871 0.05379 3.13504 3.08211 -0.01205 0.08248 -3.01167 -1.00651 1.12991 -3.08506 -3.09888 -0.96246 1.10576 1.14315 -3.00362 -0.93540 -0.99154 1.13739 -3.10554 -3.07702 -0.94809 1.09217 1.17501 -2.97925 -0.93899 3.14129 -0.02808 0.00576 3.11957 3.13472 -0.04319 -0.01299 3.09228 0.25964 -1.87019 2.41429 -2.90191 1.25145 -0.74726 -0.60807 2.59648 1.53777 -1.54086 -2.67103 0.53352 0.84325 -1.24180 2.96390 -1.28177 2.91636 0.83888 2.92693 0.84188 -1.23560 3.11164 -1.08188 1.01270 -1.04426 1.04541 3.13999 1.02350 3.11317 -1.07544 -3.04920 0.03204 0.08225 -3.11970 3.12314 -0.00135 -0.00868 -3.13317 -3.13065 0.02619 0.00134 -3.12501 0.00512 3.13004 -3.10916 0.01577 0.00965 3.13570 -3.09632 0.02973 -1.01880 2.14956 1.08397 -2.03085 3.10779 -0.00703 2.62135 -0.56992 -1.54635 1.54556 0.46926 -2.72201 -3.11064 0.05606 0.00448 -3.11200 3.11193 -0.03108 -0.00358 3.13660 -0.00148 -3.13751 3.11487 -0.02115 -0.00034 3.14103 -3.14052 0.00086 -0.00249 -3.14125 3.13351 -0.00524 0.00340 -3.14103 -3.13798 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.009432 0.002449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.662344e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 12 24 7 8 11 9 10 12 6 17 24 50 9 30 31 10 32 33 34 35 36 37 15 16 18 17 19 22 38 17 20 21 20 39 21 40 23 41 42 24 43 44 45 46 47 48 49 25 26 27 51 28 52 29 53 29 54 55 1.2685 1.2655 1.4803 1.4735 1.3995 1.4812 1.481 1.395 1.4074 1.3319 1.3968 1.0221 1.5367 1.1072 1.1115 1.5426 1.1037 1.1115 1.1084 1.1027 1.1101 1.1055 1.4295 1.4341 1.5456 1.5323 1.5497 1.5559 1.1041 1.4775 1.4228 1.427 1.4058 1.0937 1.3998 1.0945 1.5204 1.1114 1.1058 1.5236 1.1089 1.1027 1.0954 1.0941 1.1056 1.105 1.1041 1.4183 1.4172 1.4117 1.0943 1.4142 1.0977 1.4149 1.0959 1.4129 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 6 5 5 24 3 3 3 9 9 30 3 3 3 10 10 32 4 4 4 7 7 34 4 4 4 8 8 36 3 3 15 1 1 4 17 17 17 19 19 22 17 17 20 11 11 20 11 11 21 5 5 13 12 12 12 23 23 41 13 13 13 24 24 43 14 14 15 14 14 16 13 13 13 47 47 48 18 18 25 2 2 6 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 11 11 10 12 12 17 24 50 50 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 4 18 18 19 22 38 22 38 38 20 21 21 20 39 39 21 40 40 13 14 14 23 41 42 41 42 42 24 43 44 43 44 44 15 45 45 16 46 46 47 48 49 48 49 49 25 26 26 6 19 19 27 51 51 28 52 52 29 53 53 29 54 54 28 55 55 116.7532 120.9309 122.3109 116.5668 118.8376 124.4884 117.0568 127.8366 113.7828 117.9397 110.6834 109.3877 111.2957 108.2534 109.6694 107.4469 111.1627 109.2978 111.7792 107.3463 109.6884 107.3939 110.8845 110.4141 107.3657 109.9837 110.766 107.336 110.7436 110.7505 110.3552 108.8588 108.2668 107.7756 120.9294 121.8362 117.2335 121.0514 123.258 115.6804 109.8232 109.5958 109.6648 111.6136 107.7253 108.3734 122.3719 120.7298 116.8957 121.0326 120.3134 118.6352 121.0709 120.4241 118.4737 121.402 117.0721 121.4338 114.6359 106.9896 109.6221 109.8203 109.389 106.015 112.2145 110.243 111.3934 107.2391 108.2161 107.3213 121.8663 120.3912 117.7353 121.896 118.0689 120.0293 110.3622 111.0129 111.081 108.0146 108.3991 107.8589 121.3319 119.9069 118.744 121.3502 125.3576 113.2308 120.5017 119.4951 119.9874 120.8826 119.5613 119.556 120.3854 119.687 119.9269 119.9607 119.8773 120.162 119.525 120.242 120.2328 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 17 17 6 6 5 5 50 50 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 16 16 3 3 15 15 1 1 1 4 4 4 19 19 22 22 38 38 17 17 17 22 22 22 38 38 38 17 17 17 19 19 19 38 38 38 20 20 21 21 17 17 21 21 17 17 20 20 11 11 39 39 11 11 40 40 12 12 41 41 42 42 13 13 43 43 44 44 18 18 26 26 18 18 25 25 23 23 51 51 23 23 52 52 25 25 53 53 26 26 54 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 9 30 31 9 30 31 10 32 33 10 32 33 15 16 15 16 7 34 35 7 34 35 8 36 37 8 36 37 1 18 1 18 24 50 13 14 2 19 2 19 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 20 39 20 39 21 40 21 40 23 41 42 23 41 42 5 14 5 14 5 14 24 43 44 24 43 44 24 43 44 47 48 49 47 48 49 47 48 49 5 13 5 13 15 45 15 45 16 46 16 46 14 45 14 45 14 46 14 46 25 26 25 26 25 26 2 6 2 6 2 6 27 51 27 51 28 52 28 52 29 53 29 53 29 54 29 54 28 55 28 55 27 55 27 19.7876 138.9828 -102.4419 -159.4199 -40.2247 78.3506 36.0474 154.3608 -86.8895 -144.7569 -26.4435 92.3062 -12.2547 167.4078 168.5826 -11.7549 36.8063 -85.3548 157.9326 -139.5999 98.239 -18.4735 18.8898 -101.9816 138.7582 -164.93 74.1986 -45.0617 -3.1184 178.0006 -179.2182 1.9009 17.1973 -170.6588 3.0636 179.6227 176.6035 -0.6929 4.7428 -172.5535 -57.6769 64.7348 -176.7766 -177.5544 -55.1427 63.3459 65.4988 -172.0895 -53.6009 -56.8337 65.1526 -177.9449 -176.3178 -54.3315 62.571 67.2975 -170.7162 -53.8137 180.0004 -1.5985 0.3228 178.724 179.5832 -2.4831 -0.7424 177.1913 15.0931 -106.9235 138.5451 -166.0534 71.93 -42.6014 -34.826 148.765 88.1269 -88.2821 -153.0225 30.5686 48.3121 -71.1469 169.8218 -73.4432 167.0979 48.0665 167.7027 48.2437 -70.7876 178.2931 -61.9754 58.0351 -59.8203 59.9112 179.9217 58.6474 178.379 -61.6105 -174.7075 1.8504 4.6934 -178.7486 178.921 -0.0844 -0.5016 -179.507 -179.3568 1.5106 0.0759 -179.0567 0.3015 179.3322 -178.1259 0.9048 0.5543 179.6702 -177.4188 1.6972 -58.4428 123.0864 62.0207 -116.4501 177.9805 -0.4904 150.1748 -32.6564 -88.624 88.5448 26.8625 -155.9687 -178.2371 3.2048 0.2511 -178.307 178.3108 -1.7707 -0.1995 179.719 -0.0846 -179.7646 178.4664 -1.2135 -0.0198 179.9664 -179.9383 0.0479 -0.1379 -179.9808 179.5413 -0.3016 0.1893 -179.9678 -179.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 364.2716999999997 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0.00055 0.00130 -0.00054 0.00286 -0.00460 0.00519 0.00000 0.00011 0.00410 -0.00001 -0.00054 0.01129 0.00099 0.00002 0.00011 -0.00003 0.00002 0.00001 -0.00030 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00013 -0.00001 -0.00002 0.00001 -0.00008 0.00000 -0.00001 0.00104 0.00000 -0.00107 -0.00002 0.00002 0.00003 -0.00003 0.00279 0.00153 0.00156 -0.00035 -0.00050 0.00000 0.00002 0.00008 -0.00005 -0.00030 -0.00085 -0.00023 -0.00617 -0.00003 -0.00008 -0.00060 0.00044 -0.00191 0.00033 0.00001 -0.00449 0.00182 -0.00508 -0.00672 0.00239 0.00058 0.00322 -0.00059 0.00019 0.00353 -0.00840 -0.00164 -0.00178 -0.01180 0.00944 0.03419 -0.01144 0.06263 -0.00404 -0.00049 0.00335 -0.00559 0.00405 0.01291 0.03305 0.01591 0.00021 -0.00201 -0.01119 -0.02900 0.02519 -0.03096 0.00504 0.01287 0.11134 -0.04390 0.05394 -0.03173 -0.03664 0.00553 -0.01774 -0.04103 0.00108 0.01301 -0.01706 -0.00188 0.00476 -0.00852 0.01933 -0.00069 -0.15338 -0.00050 -0.00037 0.00018 0.00007 -0.00608 0.00112 -0.00066 -0.00017 0.00002 0.00076 -0.00019 0.00102 -0.00126 -0.01258 -0.00137 0.00359 0.00061 0.01456 0.02701 0.02546 0.10012 -0.10683 0.26939 0.10787 0.22254 0.15511 0.37219 0.24107 0.14769 -0.06906 0.24412 0.04225 0.05038 0.09234 0.12882 -0.00785 0.08272 -0.71862 -0.01295 0.03568 -0.04476 -0.27994 0.05921 0.10167 -0.13035 0.14674 -0.18161 -0.09518 -0.03626 -0.03749 0.07771 0.17941 0.01613 0.10554 -0.00552 0.06731 -0.12136 -0.42984 0.02311 0.66878 -0.43829 0.68271 0.03158 0.04715 -0.07951 0.10671 0.38937 -0.53376 0.18912 -0.04232 -0.18462 -0.01973 0.07806 -0.24892 -0.05422 0.01552 0.03352 0.30198 -0.10427 0.70100 0.12724 -0.00027 -0.13995 0.04344 0.25742 0.20728 -0.35769 0.26732 -0.53528 0.23020 -0.04787 0.38429 -0.16843 -0.29875 1.18082 -1.48065 -2.03376 0.76016 -0.03357 -0.64684 0.31503 -0.16233 -0.18381 0.61375 -0.16742 -0.07363 -0.11687 0.01628 -0.04216 -0.07190 -0.07858 0.08729 -0.04205 -0.04572 0.08321 -0.25032 0.00403 0.19855 -0.20501 -0.00620 -0.03163 -0.00107 -0.21096 0.19673 -0.20340 -0.10019 -0.12667 -0.15167 0.06336 0.14582 -0.89763 -0.32067 0.71913 0.12377 0.36375 -3.34400 -1.71269 -0.24796 -0.17297 -0.44269 -0.54151 -0.10866 0.39522 0.24120 0.09794 -0.00865 0.04760 -0.01419 -0.00513 -0.11607 0.13217 0.27180 0.13224 -0.05636 0.10969 0.24458 -0.09985 0.05970 -0.00468 0.02239 -0.07054 0.06406 -0.11819 0.22093 0.00943 0.04166 0.18339 -0.40681 0.37187 -0.35800 0.09536 -0.27311 0.23609 -0.59945 0.10387 -0.41469 -0.43004 0.04801 -0.01735 -0.54380 0.14917 -0.14629 0.13416 0.10207 -0.07725 -0.32742 -0.76789 -0.37824 -1.15689 -1.39444 -0.14315 -0.24379 -0.56047 0.28295 0.38727 0.31406 1.07732 0.97373 0.13154 0.02069 0.88439 3.48250 -0.18430 -0.06433 0.14769 -0.09343 0.16314 0.03141 0.07952 -0.13679 -0.02887 -0.08047 0.01166 -2.24850 -0.40031 -0.38630 0.14586 -0.01092 0.05479 -0.01605 -0.08249 0.00206 0.06375 0.00476 0.00611 -0.11423 0.03945 -0.01086 0.00189 -0.00558 -0.01043 0.00383 -0.01931 0.02943 -0.02157 0.00010 -0.00354 -0.07870 -0.00058 0.00844 -0.02447 -0.00031 0.00000 -0.00095 0.00017 0.00043 -0.00004 0.00776 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 2.6447 -0.3972 1.0750 2.8824 -241.7384 -159.2097 -170.1084 -19.3559 10.6663 5.4292 -51.3862 31.1425 20.2438 -19.3559 10.6663 5.4292 679.9938 -15.6207 -3.1890 -38.2813 24.4682 30.4350 -16.2086 -2.9995 1.2851 53.1985 -41480.2663 -1156.7739 -686.8091 -452.2274 76.8960 116.2548 -9.0768 18.8715 -7.6225 -5592.4299 -5731.6021 -302.1926 260.5599 -19.2947 57.5710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2716999999997 AuxInfo=1/0/N:22,29,27,28,25,26,20,21,15,16,7,8,9,10,19,18,13,23,14,11,24,12,17,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,28.1,29.1/rA:55O1O1NNN2NCCCCC3C3CC3C3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s1s4;;;s11;s11;s5s13s14;s12;s13;s14s15;s14s16;s13;s18;s2s6s19;s23;s23;s25;s26;s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s22;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7137768 0.0379403 0.0378989 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= 300 301 301 301 302 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 130992 LenC2= 17599 LenP2D= 53646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.50D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 301 301 302 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1259.27305425060 -1259.14121606603 0.131838184575 -1259.62015557179 -0.478939505761 -1259.69113456854 -0.070978996755 -1259.80776226297 -0.116627694434 -1259.81303206808 -0.005269805101 -1259.81413207465 -0.001100006577 -1259.81432574860 -0.000193673950 -1259.81434109504 -0.000015346433 -1259.81436634933 -0.000025254291 -1259.81436481008 0.000001539250 -1259.81436710713 -0.000002297056 -1259.81436714494 -0.000000037810 -1259.81436720772 -0.000000062775 -1259.81436721702 -0.000000009305 -1259.81436721727 -0.000000000241 -1259.81436721725 0.000000000016 -1259.81436721734 -0.000000000086 -1259.81436722 18 1.255265065745e+03 -7.859416326537e+03 2.881294798550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667503. IVT= 374340 IEndB= 374340 NGot= 2818572288 MDV= 1098081418 LenX= 1098081418 LenY= 1097964013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04052442e+00 -1.56283574e-01 4.22924115e-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 8 8 7 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 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 0.010283747 0.035910683 -0.035113203 -0.051918772 -0.010926314 0.007380583 -0.004169305 -0.000935777 0.001559646 0.010364380 0.002519678 -0.003734053 0.031402951 -0.025777870 0.006046099 -0.018424740 -0.004679143 0.006340135 0.004087689 -0.002561367 0.005604091 0.002328699 0.005088041 -0.007633139 -0.001264375 -0.000366657 -0.006247166 0.003556511 0.004031437 0.005960163 0.001499296 -0.000519276 0.001192326 -0.019588497 -0.021417398 0.019508282 0.010251251 0.000980087 -0.001920730 -0.044490330 -0.002685769 0.004323649 0.003868829 0.010117243 -0.001467510 0.001970312 -0.010469090 0.000960564 0.025929664 0.020403365 -0.007943999 0.000818129 -0.009832435 0.009845310 0.004520807 0.002756228 -0.002123809 0.013055191 0.008292356 -0.004759488 0.011939100 -0.010426727 -0.000252279 -0.004457762 0.004425273 0.006648980 -0.018619109 -0.004761216 0.003023898 0.013893930 0.013262272 -0.009398605 0.005025204 -0.006688126 -0.007117955 0.002973956 0.007613950 0.007369543 0.006171983 -0.006113125 -0.007925948 0.004255729 0.008671593 0.007125413 0.012828783 0.002340719 -0.000875620 -0.005390529 0.001713809 -0.002766896 0.003727551 0.010058812 0.004764871 -0.004788490 -0.001578488 0.003082502 0.003842755 -0.009915033 -0.006035015 -0.005624915 0.000659452 -0.009832049 0.005025001 0.002966080 0.000223524 -0.005518451 -0.001843887 0.011069260 0.002544715 -0.006603343 0.000449927 0.004606765 0.002901540 -0.002430296 0.004658562 0.003387259 0.000992243 0.004604883 -0.003378532 -0.001983233 -0.003230697 -0.007678659 0.000243213 -0.003702511 -0.001114893 0.006715363 0.000644138 -0.001635492 -0.007553261 -0.004968153 0.000935123 -0.000458715 -0.005849108 0.004471999 0.002117498 -0.005861867 -0.002257755 0.000090123 -0.003928486 0.005829601 -0.001181429 -0.004421407 -0.003528229 0.003628308 0.006891002 0.001332184 0.001951377 -0.005331191 -0.003991722 0.000859728 -0.004417960 -0.004147304 -0.003330477 -0.005332405 0.002595207 0.003658754 0.004046376 -0.003371756 -0.004305354 0.002975613 0.004694831 0.003960735 0.006705561 0.001246559 -0.000305880 0.051918772 0.010044576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.84211645554 -1259.84269636121 -0.000579905667 -1259.84269146557 0.000004895634 -1259.84278166924 -0.000090203668 -1259.84278148296 0.000000186280 -1259.84278217344 -0.000000690482 -1259.84278246488 -0.000000291436 -1259.84278252515 -0.000000060269 -1259.84278253091 -0.000000005758 -1259.84278253150 -0.000000000591 -1259.84278253164 -0.000000000140 -1259.84278253156 0.000000000073 -1259.84278253 12 1.253555235853e+03 -7.803511167129e+03 2.854312596643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667503. IVT= 374340 IEndB= 374340 NGot= 2818572288 MDV= 1098081418 LenX= 1098081418 LenY= 1097964013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.214773 -0.210630 -0.205952 -0.197208 -0.170052 -0.077055 -0.043263 -0.035525 -0.034141 -0.028640 -0.020723 0.014323 0.041675 0.058195 0.069088 0.071347 0.074477 0.080480 0.087467 0.092272 0.092575 0.094620 0.094915 0.104880 0.106670 0.109890 0.110177 0.118954 0.120727 0.123565 0.126549 0.130983 0.134711 0.137657 0.139528 0.141645 0.146427 0.152771 0.155373 0.158000 0.158687 0.165081 0.168341 0.171738 0.173799 0.174804 0.180834 0.188132 0.191764 0.196764 0.203174 0.204433 0.210171 0.216768 0.220479 0.223520 0.226020 0.230738 0.238927 0.241887 0.248974 0.251488 0.260402 0.262395 0.268685 0.275241 0.277176 0.281928 0.285242 0.289635 0.294283 0.294939 0.298728 0.302793 0.304379 0.309686 0.316158 0.324571 0.330026 0.333983 0.338210 0.342640 0.347686 0.349466 0.354102 0.358865 0.361435 0.365888 0.368855 0.371915 0.372956 0.381227 0.381893 0.384749 0.389437 0.391216 0.398630 0.399180 0.405153 0.410778 0.413227 0.417527 0.418225 0.421487 0.427352 0.434694 0.435684 0.440871 0.446218 0.449980 0.457272 0.464607 0.467197 0.473041 0.476851 0.483461 0.490453 0.500219 0.504035 0.509577 0.513901 0.525258 0.530733 0.539556 0.541829 0.546428 0.563348 0.567453 0.572593 0.598607 0.607426 0.608715 0.620804 0.628706 0.633149 0.636514 0.647701 0.656963 0.665461 0.673230 0.674674 0.681651 0.689134 0.719138 0.725410 0.733311 0.741634 0.763932 0.770917 0.790475 0.801072 0.811215 0.818057 0.822432 0.836906 0.839427 0.855268 0.860799 0.875774 0.880573 0.892845 0.907353 0.911315 0.912425 0.926317 0.932739 0.943598 0.955679 0.965417 0.966495 0.972815 0.979281 0.994825 1.024136 1.027748 1.029953 1.034274 1.047722 1.060657 1.064542 1.078436 1.088519 1.101554 1.103596 1.111315 1.120511 1.122507 1.131295 1.136532 1.147894 1.158034 1.158859 1.168631 1.194443 1.214069 1.238390 1.257472 1.271257 1.297253 1.311801 1.320262 1.328189 1.345262 1.351925 1.382662 1.397352 1.427904 1.484270 1.486866 1.503906 1.541981 1.621992 1.672657 1.686085 22.315619 22.322451 22.435603 22.446703 22.479923 22.531283 22.541410 22.550008 22.558691 22.571528 22.575687 22.591539 22.611460 22.626757 22.632247 22.638969 22.666440 22.679914 22.684260 22.720010 22.750827 22.780085 22.794419 31.445365 31.500288 31.542305 31.549837 41.552438 41.556881 29.117694 29.117513 22.045368 22.046260 22.046692 22.046874 15.958273 15.957642 15.957936 15.957547 15.956855 15.957922 15.957277 15.954227 15.957849 15.954915 15.955634 15.953450 15.954383 15.955360 15.954211 15.954125 15.954035 15.954904 15.956024 15.956245 15.955901 15.954788 15.956862 2.273187 2.383493 2.303901 1.825520 2.068037 1.701126 1.487370 1.731959 1.615849 1.459920 1.581152 1.635018 1.588641 1.604984 1.721197 1.459575 1.561546 1.566413 1.699378 1.519189 1.652689 1.484248 1.462786 1.423192 1.471094 1.414406 1.304238 1.237154 1.096001 1.435565 1.342082 1.167171 1.406047 1.206353 1.205952 1.155599 1.312686 1.334674 1.356387 1.307823 1.270855 1.495302 1.257175 1.261599 1.484307 1.250748 1.275302 1.308831 1.257434 1.276173 1.411080 1.676471 1.618635 1.526005 1.343498 1.633628 1.221709 1.401950 1.436610 1.201290 1.379793 1.444564 1.457456 1.402601 1.551020 1.463008 1.961323 1.156539 1.292562 1.398173 1.711374 1.791757 2.230089 2.247666 1.710725 1.793219 1.362020 1.446113 1.487994 1.959498 2.000447 1.843983 1.264836 1.584513 1.451913 1.417875 1.425905 1.356720 1.362762 1.390853 1.386811 1.480087 1.285726 1.245496 1.530801 1.470695 1.379294 1.432677 1.389684 1.306868 1.332515 1.512069 1.174253 1.526989 1.061673 1.201570 1.325471 1.496267 1.273944 1.396660 1.489982 1.375530 1.430955 1.400736 1.359720 1.349821 1.280894 1.158607 1.446813 1.412224 1.519371 1.493932 1.424806 1.265803 1.549437 1.285217 1.535156 1.331462 1.352646 1.560553 1.557534 1.813945 1.565606 1.646487 1.297410 1.562052 1.492139 1.779424 1.377150 1.679251 1.555056 1.537789 1.735367 1.448768 1.611591 1.583772 1.674855 1.823488 1.760468 1.822138 1.527131 1.757070 1.548198 1.719801 1.990168 1.943681 1.829686 1.773029 1.795743 1.657371 1.672743 2.001800 1.759208 1.823033 1.854692 1.703455 1.868028 1.652256 1.677942 1.806453 2.151718 2.143040 1.819564 2.293651 2.152813 2.344841 2.033394 2.246832 2.061853 2.072095 2.287842 2.438191 1.794171 2.134164 2.249769 2.243806 2.323223 2.390221 2.210077 1.832592 2.222011 2.481983 2.589950 2.017005 2.217553 2.056905 2.069279 2.088615 2.051904 2.268048 2.176051 2.353769 2.944200 3.264525 2.225687 2.743838 2.147423 2.383412 1.975574 2.005292 2.135030 2.294588 2.225708 2.542167 2.211977 2.648144 2.348539 2.348289 2.170231 2.502733 2.524036 2.448752 2.594628 2.590283 2.783896 2.703960 2.444777 2.908563 2.821476 2.860904 2.881754 2.846649 2.858155 2.913191 2.845056 2.944364 2.885111 2.808426 2.979063 2.947358 2.930088 2.862191 2.880775 2.880155 2.946932 2.938859 2.929185 2.994866 2.998488 2.906126 2.855677 2.770194 2.657138 2.674383 2.853138 2.794356 2.654145 2.759764 2.646513 2.838736 2.678890 2.636688 2.709329 2.625100 2.660944 2.988240 2.722038 2.781575 2.818377 2.931111 2.998520 2.745797 2.921130 2.822681 3.415197 2.852591 3.158213 2.938742 3.060266 3.989840 3.986167 3.703855 5.152281 5.097721 57.412259 57.409749 57.406092 57.401495 57.406818 57.414025 57.408843 57.411209 57.406063 57.407420 57.406699 57.383888 57.396255 57.389878 57.395209 57.394607 57.381506 57.396205 57.386844 57.395831 57.401388 57.381199 57.381506 80.084545 80.072446 80.056836 80.067494 105.844680 105.844926 1.253555235853D+03 PT24850.500S 2017-07-16T07:13:19.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13246 0.85923 0.96952 0.85180 1.24626 1.06783 1.08941 0.39020 0.31065 0.32067 1.13246 0.85923 0.97265 0.83446 1.05868 1.23015 1.11212 0.20687 0.42346 0.39250 1.15901 0.83122 0.80236 0.70058 0.94407 0.95126 1.22399 0.09288 0.06112 0.41151 1.15916 0.83110 0.81861 0.67203 0.95843 1.06943 1.06766 0.07704 0.24131 0.23331 1.15975 0.83022 0.89014 0.74557 0.87393 1.12050 0.92307 -0.03382 0.22409 0.26227 1.15914 0.83109 0.83424 0.70158 0.92306 1.06402 1.13585 0.06933 0.27140 0.39260 1.17426 0.81421 0.73220 0.63984 0.88483 0.83663 0.93927 0.09106 0.10318 0.19085 1.17425 0.81419 0.73039 0.65146 0.86287 0.84509 0.95376 0.08027 0.10808 0.20327 1.17423 0.81419 0.73045 0.64674 0.86380 0.92798 0.87736 0.06725 0.18885 0.11691 1.17424 0.81417 0.73149 0.64650 0.88518 0.89689 0.88417 0.05005 0.15566 0.14355 1.17436 0.81405 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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 O O N 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 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 -0.238018 -0.222566 -0.178003 -0.128078 0.004284 -0.382320 -0.406339 -0.423630 -0.407757 -0.381902 0.424761 0.243529 -0.208853 0.421392 -0.403569 -0.375038 0.002579 -0.717133 -0.560400 -0.402674 -0.417527 -0.722759 0.552892 0.160081 -0.408004 -0.414357 -0.238688 -0.236607 -0.245588 0.241317 0.219050 0.245257 0.218676 0.229081 0.271468 0.234165 0.235201 0.259128 0.237143 0.238563 0.235376 0.239511 0.259178 0.258390 0.233862 0.263569 0.227975 0.238728 0.233546 0.337026 0.233234 0.233377 0.228420 0.228092 0.230956 0.00000 -14.03150 -10.00636 -10.00319 -9.96485 -9.96259 -9.95933 -9.95482 -9.94960 -9.94866 -9.92780 -9.92301 -9.91699 -9.91470 -9.91398 -9.91394 -9.90929 -9.90885 -9.90677 -9.90476 -9.90396 -9.90283 -9.90170 -9.89881 -9.89648 -0.95806 -0.95341 -0.91253 -0.89764 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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 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0.51609 0.25699 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 O O N 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 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 -0.272536 -0.249346 -0.171094 -0.138568 -0.053017 -0.399422 -0.386469 -0.418133 -0.414594 -0.367471 0.436357 0.256322 -0.197248 0.367894 -0.396088 -0.378469 0.066288 -0.670351 -0.531715 -0.409113 -0.391129 -0.698363 0.501131 0.181302 -0.341478 -0.456115 -0.239208 -0.225135 -0.241918 0.234082 0.225562 0.234236 0.224286 0.227944 0.279001 0.230827 0.234328 0.234345 0.238984 0.224860 0.243767 0.238223 0.252142 0.251287 0.220174 0.273379 0.221498 0.236953 0.233335 0.332911 0.247273 0.222769 0.224600 0.224001 0.226919 0.00000 1.50395306e+00 -2.69097507e-01 2.04306834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8227 -0.6840 0.5193 3.9179 -250.3699 -160.9196 -169.4651 -17.4239 15.9990 0.6791 -56.7850 32.6652 24.1198 -17.4239 15.9990 0.6791 765.9565 -24.4744 7.5999 -57.6766 34.2512 -20.1829 12.9044 -1.8899 -0.1765 43.5320 -42077.6739 -1107.9731 -1120.5600 71.8014 986.1604 81.2871 -37.9902 151.9536 2.1231 -5679.9591 -5688.7545 -387.0402 122.0365 -19.8975 77.6404 0 -1259.8427825 5.53E-9 1.708E-5 -42.2182706,24.2857928,17.9324778,-12.9542744,11.8948835,0.5049039 C01 [X(C23H26N4O2)] 1.5039531 -0.2690975 0.2043068 @ 0.000000057 0.000010436 0.000032398 0.000010926 0.000017358 0.000022430 0.000010895 -0.000005694 0.000024984 -0.000030953 -0.000043938 -0.000054969 0.000016636 -0.000030063 0.000013765 -0.000053577 0.000027625 0.000037164 0.000016544 0.000025551 -0.000008564 0.000008351 -0.000019472 0.000000766 -0.000019195 0.000011360 0.000006532 0.000000854 0.000009751 0.000007897 0.000038606 0.000000106 0.000011955 0.000027396 0.000026602 0.000009155 0.000027710 -0.000013174 0.000022835 -0.000005650 -0.000015172 0.000006470 -0.000002971 -0.000006539 0.000000597 -0.000019464 0.000010368 -0.000001843 0.000020877 0.000060924 -0.000048768 0.000032310 0.000022926 -0.000027212 -0.000037839 0.000001168 0.000008719 -0.000007403 0.000005317 0.000013669 -0.000003249 0.000003087 -0.000000410 -0.000004427 -0.000006093 -0.000005405 -0.000024862 -0.000024097 0.000026102 -0.000012585 -0.000034932 -0.000074218 -0.000006533 0.000005535 0.000017995 -0.000006873 -0.000009784 -0.000028621 -0.000003293 -0.000002020 -0.000003466 -0.000002826 -0.000003970 -0.000006182 0.000013828 -0.000005934 -0.000002783 -0.000005066 0.000000725 -0.000012365 -0.000018224 -0.000006852 -0.000002598 0.000012600 0.000012382 -0.000007054 -0.000001011 0.000003793 0.000000677 -0.000010899 -0.000008434 0.000009226 0.000012869 -0.000009001 0.000003992 0.000009326 -0.000006666 0.000000494 -0.000005432 -0.000012216 -0.000003579 0.000014012 0.000005292 0.000003579 -0.000000170 0.000002322 -0.000008471 -0.000019263 -0.000000668 -0.000005220 -0.000010100 -0.000012788 0.000007957 -0.000006136 0.000000518 0.000001678 0.000007087 -0.000003871 0.000010843 0.000016148 0.000007775 0.000003197 -0.000002856 0.000003696 -0.000006887 0.000005993 0.000000520 -0.000006317 0.000001970 0.000004158 0.000008439 0.000003633 0.000005848 0.000003514 0.000000658 0.000004672 0.000001933 0.000002255 0.000002992 0.000001725 0.000006725 0.000000340 -0.000010602 0.000011170 0.000004394 0.000005631 -0.000002948 -0.000005908 -0.000002934 -0.000002591 -0.000004953 0.000001092 -0.000003043 -0.000005304 0.000001056 364.2716999999997 AuxInfo=1/0/N:22,29,27,28,25,26,20,21,15,16,7,8,9,10,19,18,13,23,14,11,24,12,17,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,28.1,29.1/rA:55O1O1NNN2NCCCCC3C3CC3C3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s1s4;;;s11;s11;s5s13s14;s12;s13;s14s15;s14s16;s13;s18;s2s6s19;s23;s23;s25;s26;s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s22;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000131630 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2716999999997 0 1 AuxInfo=1/0/N:22,29,27,28,25,26,20,21,15,16,7,8,9,10,19,18,13,23,14,11,24,12,17,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,28.1,29.1/rA:55O1O1NNN2NCCCCC3C3CC3C3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s1s4;;;s11;s11;s5s13s14;s12;s13;s14s15;s14s16;s13;s18;s2s6s19;s23;s23;s25;s26;s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s22;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13571.inp" -scrdir="/scratch/" chk=000131630-Freq.chk nprocshared=8 mem=21GB #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 000131630 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000225 0.000062 0.060848 0.023378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2435.8005319999 342 800 342 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H26N4O2 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 0 364.2716999999997 AuxInfo=1/0/N:22,29,27,28,25,26,20,21,15,16,7,8,9,10,19,18,13,23,14,11,24,12,17,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,28.1,29.1/rA:55O1O1NNN2NCCCCC3C3CC3C3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s1s4;;;s11;s11;s5s13s14;s12;s13;s14s15;s14s16;s13;s18;s2s6s19;s23;s23;s25;s26;s27s28;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s22;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7137768 0.0379403 0.0378989 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= 130992 LenC2= 17599 LenP2D= 53646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.50D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 301 301 302 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1259.32759372698 -1259.09794831708 0.229645409902 -1259.64609361697 -0.548145299892 -1259.71967458744 -0.073580970467 -1259.82996502866 -0.110290441228 -1259.84032537315 -0.010360344489 -1259.84232668341 -0.002001310254 -1259.84264921133 -0.000322527920 -1259.84269962642 -0.000050415098 -1259.84280474670 -0.000105120271 -1259.84280306179 0.000001684901 -1259.84280558531 -0.000002523510 -1259.84280564209 -0.000000056781 -1259.84280572371 -0.000000081628 -1259.84280574091 -0.000000017200 -1259.84280574125 -0.000000000337 -1259.84280574142 -0.000000000171 -1259.84280574144 -0.000000000015 -1259.84280574 18 1.253555051495e+03 -7.803510649346e+03 2.854312260110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668071. IVT= 374908 IEndB= 374908 NGot= 2818572288 MDV= 1098080850 LenX= 1098080850 LenY= 1097963445 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740309553. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.49D+03 3.21D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 4.51D+02 3.15D+00. 165 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.37D+00 8.34D-02. 165 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 8.45D-04 1.58D-03. 107 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.26D-07 2.55D-05. 12 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.17D-11 1.82D-07. 2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.11D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 781 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.013 0.921 204.918 -32.664 6.056 211.955 919.891 -5.810 383.192 -122.016 26.306 427.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5859.700S 2017-07-16T07:25:42.000+02:00 -18.73792 -18.73659 -14.05422 -14.04444 -14.03837 -14.03150 -10.00635 -10.00319 -9.96486 -9.96260 -9.95934 -9.95483 -9.94960 -9.94866 -9.92780 -9.92300 -9.91698 -9.91470 -9.91399 -9.91394 -9.90930 -9.90886 -9.90678 -9.90475 -9.90396 -9.90283 -9.90170 -9.89881 -9.89649 -0.95806 -0.95340 -0.91253 -0.89765 -0.85874 -0.79110 -0.77625 -0.76460 -0.74035 -0.73420 -0.71824 -0.70188 -0.68299 -0.67043 -0.66217 -0.65160 -0.64068 -0.62421 -0.59766 -0.57515 -0.56797 -0.55035 -0.54591 -0.54375 -0.52538 -0.50957 -0.50367 -0.48463 -0.48143 -0.46379 -0.46018 -0.45240 -0.44178 -0.43590 -0.42518 -0.42353 -0.41393 -0.40742 -0.40487 -0.40036 -0.39717 -0.39330 -0.38738 -0.37958 -0.37626 -0.37124 -0.36909 -0.36623 -0.35967 -0.35936 -0.35847 -0.35555 -0.35100 -0.34730 -0.34118 -0.33778 -0.32748 -0.32564 -0.31844 -0.31246 -0.31094 -0.30271 -0.30006 -0.29420 -0.29049 -0.26812 -0.24169 -0.23266 -0.22470 -0.21848 -0.21477 -0.21063 -0.20594 -0.19721 -0.17006 -0.07706 -0.04327 -0.03552 -0.03413 -0.02864 -0.02073 0.01431 0.04167 0.05819 0.06909 0.07133 0.07447 0.08048 0.08746 0.09227 0.09258 0.09462 0.09492 0.10488 0.10667 0.10988 0.11018 0.11896 0.12072 0.12356 0.12655 0.13098 0.13472 0.13765 0.13953 0.14165 0.14643 0.15277 0.15538 0.15800 0.15869 0.16508 0.16834 0.17174 0.17380 0.17480 0.18084 0.18812 0.19176 0.19676 0.20317 0.20444 0.21018 0.21677 0.22047 0.22352 0.22602 0.23073 0.23893 0.24189 0.24898 0.25148 0.26039 0.26238 0.26869 0.27523 0.27717 0.28191 0.28525 0.28961 0.29428 0.29493 0.29872 0.30278 0.30438 0.30970 0.31615 0.32455 0.33002 0.33397 0.33819 0.34262 0.34768 0.34946 0.35411 0.35885 0.36144 0.36591 0.36885 0.37191 0.37295 0.38123 0.38189 0.38473 0.38944 0.39123 0.39860 0.39921 0.40514 0.41077 0.41322 0.41753 0.41824 0.42150 0.42734 0.43470 0.43570 0.44089 0.44623 0.44999 0.45728 0.46461 0.46721 0.47305 0.47685 0.48345 0.49047 0.50022 0.50404 0.50961 0.51390 0.52524 0.53072 0.53955 0.54184 0.54642 0.56335 0.56747 0.57261 0.59861 0.60744 0.60872 0.62080 0.62871 0.63313 0.63653 0.64768 0.65694 0.66543 0.67318 0.67465 0.68167 0.68914 0.71915 0.72540 0.73331 0.74164 0.76390 0.77093 0.79045 0.80108 0.81117 0.81807 0.82244 0.83691 0.83943 0.85525 0.86079 0.87580 0.88060 0.89286 0.90733 0.91131 0.91243 0.92629 0.93274 0.94360 0.95567 0.96542 0.96650 0.97280 0.97927 0.99482 1.02407 1.02774 1.02991 1.03421 1.04770 1.06064 1.06456 1.07843 1.08852 1.10155 1.10360 1.11130 1.12051 1.12250 1.13130 1.13653 1.14783 1.15803 1.15887 1.16863 1.19445 1.21403 1.23839 1.25748 1.27124 1.29723 1.31180 1.32028 1.32818 1.34526 1.35192 1.38265 1.39738 1.42791 1.48426 1.48686 1.50393 1.54200 1.62201 1.67264 1.68609 22.31561 22.32245 22.43561 22.44671 22.47992 22.53128 22.54141 22.55000 22.55869 22.57152 22.57568 22.59153 22.61145 22.62676 22.63225 22.63897 22.66644 22.67992 22.68427 22.72001 22.75082 22.78009 22.79441 31.44536 31.50028 31.54231 31.54982 41.55244 41.55689 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 O O N 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 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 -0.272605 -0.249354 -0.171082 -0.138750 -0.053011 -0.399414 -0.386545 -0.418310 -0.414120 -0.367451 0.436273 0.256269 -0.197274 0.367987 -0.396166 -0.378393 0.066200 -0.670087 -0.531697 -0.409205 -0.390998 -0.698343 0.501203 0.181326 -0.341538 -0.456102 -0.239177 -0.225130 -0.241950 0.234081 0.225572 0.234240 0.224358 0.227847 0.278914 0.230886 0.234324 0.234343 0.238985 0.224866 0.243700 0.238158 0.252124 0.251287 0.220220 0.273341 0.221499 0.236939 0.233321 0.332907 0.247280 0.222724 0.224580 0.224010 0.226935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.272605 -0.249354 -0.171082 -0.138750 -0.053011 -0.066506 0.073109 0.040288 0.092641 0.097759 0.436273 0.256269 0.037069 0.367987 -0.157181 -0.153527 0.066200 -0.188228 -0.028287 -0.188985 -0.117657 -0.006584 0.501203 0.181326 -0.094257 -0.233379 -0.014597 -0.001120 -0.015015 0.00000 -1.50358241e+00 -7.03485891e-02 -3.30966344e-01 5.54012888e+02 9.21468314e-01 2.04918241e+02 -3.26644742e+01 6.05550890e+00 2.11954657e+02 -0.0010 -0.0005 0.0010 2.4655 3.5614 7.9799 12.6074 22.0200 25.1893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7517 21.4975 25.1440 35.7686 39.6345 51.4405 72.4419 79.0350 81.7157 108.9523 114.6989 120.2693 128.7398 160.4290 178.9480 192.4724 209.0829 226.4072 241.2641 275.5717 282.8216 307.1112 315.7334 317.0236 328.7382 362.6161 390.7568 392.8460 404.6120 418.9625 439.2669 464.4490 476.4050 487.5546 495.1856 508.2275 521.3010 552.3622 570.5717 579.5072 600.2791 617.5005 634.1636 639.4412 646.6756 655.3220 700.4822 707.5292 728.4175 738.1166 739.0248 747.1506 777.1892 808.2744 825.7175 829.1722 846.6850 857.7892 864.8517 869.2718 903.3363 911.3967 938.2581 939.5517 946.3942 949.7058 969.6122 978.5949 981.8597 985.1793 990.2925 992.8369 1011.3930 1022.7847 1025.7707 1029.1455 1057.9508 1067.4825 1075.4537 1079.8393 1083.2970 1083.9966 1125.0136 1147.5944 1171.5167 1174.0872 1180.6740 1189.6267 1190.4209 1199.6711 1201.7338 1213.4339 1217.1862 1234.3151 1252.3751 1254.4439 1281.1032 1284.9568 1289.6889 1298.7493 1318.2516 1331.7438 1333.0243 1341.1487 1348.0445 1356.4771 1360.8811 1368.8536 1377.5049 1381.7463 1386.1013 1388.0078 1393.8288 1407.7277 1437.3571 1441.7024 1444.2813 1449.7147 1472.8907 1476.3999 1477.8205 1482.8929 1486.2522 1489.4876 1494.4524 1525.4477 1533.3463 1563.3667 1594.0676 1596.4440 1617.2099 1625.2916 1632.8987 2935.6925 2941.6718 2956.0456 2959.4267 2980.7615 2982.4849 2988.3550 3015.8317 3027.5616 3029.1818 3037.3391 3052.8552 3078.3976 3078.8932 3081.8018 3087.7964 3111.3012 3125.9084 3136.0234 3139.5492 3143.9306 3155.2208 3162.7563 3167.9161 3168.5070 3548.5429 5.5340 5.4917 3.8620 4.4320 5.4285 5.1796 4.8009 5.6450 4.0655 4.5628 3.6856 4.0933 4.4066 5.5047 3.1859 4.3157 2.9524 1.1273 4.2553 2.1249 4.1641 3.2402 2.4792 3.3207 3.3145 4.7735 4.9794 5.4965 2.8002 3.0911 4.7570 3.2406 3.9182 3.6501 3.6888 3.0641 2.6631 3.6441 4.9684 3.7878 3.7144 6.2500 6.2215 3.5671 3.5485 3.1195 1.9645 1.3491 1.9312 4.3405 4.1796 5.4183 3.2082 1.3552 2.5321 2.0785 1.2495 2.4226 1.6367 2.4385 1.5769 3.3663 1.8947 2.0421 2.1267 1.7014 1.3961 2.2834 3.2880 1.5227 2.7982 1.7706 2.3422 2.3751 1.9411 2.1567 1.9175 2.9277 2.0407 2.0726 1.6231 2.0249 1.6317 1.7431 1.0637 2.6021 1.1502 1.4373 1.1518 1.4363 1.4868 1.1621 1.9703 1.5222 1.9557 1.8277 1.7206 1.6712 1.6712 1.9476 1.4180 2.2003 1.3436 1.3598 1.6697 1.7792 1.7011 1.4713 2.4869 2.7587 4.3341 2.1995 1.2982 1.6632 1.6596 1.1145 3.6222 1.3335 1.0484 1.0919 1.0954 1.0583 2.3526 1.1026 1.0831 3.3548 4.9170 6.5769 7.0070 6.8827 6.2663 6.3729 6.1890 1.0683 1.0687 1.0647 1.0635 1.0681 1.0353 1.0657 1.0961 1.0850 1.0954 1.0961 1.0923 1.0950 1.0997 1.0962 1.0999 1.0876 1.0865 1.0869 1.0924 1.0869 1.0965 1.0940 1.0997 1.0958 1.0782 0.0002 0.0015 0.0014 0.0033 0.0050 0.0081 0.0148 0.0208 0.0160 0.0319 0.0286 0.0349 0.0430 0.0835 0.0601 0.0942 0.0760 0.0340 0.1459 0.0951 0.1962 0.1801 0.1456 0.1966 0.2110 0.3698 0.4480 0.4998 0.2701 0.3197 0.5408 0.4119 0.5239 0.5112 0.5329 0.4663 0.4264 0.6551 0.9530 0.7495 0.7886 1.4041 1.4742 0.8593 0.8743 0.7893 0.5679 0.3979 0.6037 1.3933 1.3449 1.7821 1.1417 0.5216 1.0172 0.8420 0.5277 1.0502 0.7213 1.0856 0.7582 1.6475 0.9827 1.0621 1.1223 0.9041 0.7733 1.2883 1.8676 0.8707 1.6168 1.0283 1.4116 1.4639 1.2034 1.3459 1.2645 1.9656 1.3906 1.4239 1.1223 1.4019 1.2168 1.3525 0.8601 2.1134 0.9447 1.1985 0.9616 1.2179 1.2651 1.0082 1.7198 1.3664 1.8073 1.6946 1.6638 1.6258 1.6377 1.9356 1.4518 2.2992 1.4066 1.4411 1.7877 1.9289 1.8562 1.6243 2.7803 3.1032 4.9061 2.4967 1.4860 1.9419 2.0202 1.3648 4.4517 1.6512 1.3401 1.4023 1.4095 1.3711 3.0618 1.4413 1.4253 4.5995 6.8113 9.4709 10.4904 10.3352 9.6560 9.9186 9.7227 5.4244 5.4488 5.4815 5.4877 5.5911 5.4259 5.6074 5.8735 5.8594 5.9220 5.9579 5.9981 6.1136 6.1422 6.1341 6.1787 6.2028 6.2552 6.2981 6.3441 6.3299 6.4317 6.4477 6.5026 6.4819 7.9994 0.4151 0.4941 1.1248 0.7201 2.1443 1.7068 2.5205 1.2545 0.5943 2.8966 1.6865 0.7880 0.8999 1.7191 4.2627 5.8903 2.8726 0.4223 2.3459 2.2712 3.8487 8.4164 2.2073 9.1227 10.9895 2.5042 0.9907 2.1673 0.4845 1.4064 6.1166 8.0089 7.3619 1.4636 8.5263 2.7886 11.6699 11.0002 55.2179 3.2337 4.6363 1.6647 0.6258 2.2606 2.1337 6.9821 42.8658 121.1293 46.9985 3.6647 12.4159 3.1864 5.9894 11.8981 24.2964 39.2798 0.4697 21.6874 6.5024 4.7504 9.1468 22.9727 2.6509 37.9163 27.9215 9.0190 0.4063 12.4906 5.0087 4.9904 1.7820 0.9914 2.0172 112.9331 21.6823 25.3116 1.2713 27.6605 5.5717 0.6254 12.2564 6.9156 25.9775 21.9559 0.8421 76.5691 7.4307 89.6047 4.8106 51.1833 156.0803 49.9548 5.5976 29.5177 17.5452 23.0712 241.2356 35.0801 14.2530 113.7020 5.5587 173.0994 1.7274 0.9726 50.0322 67.9912 76.0935 21.0633 84.3910 115.6439 37.2564 136.0119 36.1161 89.0681 5.3867 12.2833 47.0289 45.9625 9.3659 58.7641 24.3250 11.2625 18.4177 30.1202 11.3263 110.7159 70.4137 9.3104 205.3791 97.2524 49.7515 922.4266 4.2643 72.0524 53.3569 31.5699 40.9162 33.7779 25.7217 15.2308 38.9035 16.9499 38.6716 16.6746 16.8372 7.2537 15.3288 22.9253 26.5052 12.6198 0.6201 20.7881 31.8028 16.1602 41.1074 20.8828 10.6108 10.2996 36.9425 8 8 7 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 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 -0.01 -0.05 0.00 -0.04 0.14 -0.04 -0.01 -0.12 0.04 -0.01 -0.11 0.02 -0.02 0.02 0.01 -0.02 0.06 -0.01 -0.01 -0.12 0.04 0.00 -0.14 0.05 -0.02 -0.11 0.03 0.00 -0.14 0.03 -0.01 -0.09 0.03 0.00 -0.08 0.01 -0.05 0.06 -0.03 -0.02 -0.02 0.01 -0.03 -0.06 0.02 0.00 -0.08 0.03 -0.03 0.02 0.00 0.01 -0.07 0.00 -0.03 0.11 -0.03 -0.03 -0.03 0.01 0.00 -0.04 0.02 -0.10 0.05 -0.06 0.05 0.03 -0.01 -0.03 0.10 -0.03 0.00 0.10 -0.01 0.13 0.05 -0.02 0.03 0.19 -0.02 0.17 0.14 -0.03 0.12 0.21 -0.03 -0.02 -0.11 0.04 -0.01 -0.12 0.03 0.01 -0.16 0.05 0.00 -0.13 0.07 -0.02 -0.11 0.03 -0.02 -0.11 0.02 0.01 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