Gaussian 09 GINC-KIMIK2026 CBGUSER 000037001 EM64L-G09RevD.01 4-May-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 320.25889999999976 0 1 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24558.inp" -scrdir="/scratch/" chk=000037001.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037001 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 6 10 11 8 9 17 5 7 8 12 6 27 28 29 30 9 16 18 13 31 32 14 33 34 35 36 37 15 38 39 15 40 41 42 43 19 44 21 45 46 20 47 20 48 49 22 23 24 50 25 51 26 52 26 53 54 1.2231 1.4627 1.4697 1.4698 1.4019 1.4008 1.4437 1.5285 1.5088 1.5477 1.5285 1.5239 1.0983 1.0938 1.0963 1.0957 1.3958 1.3855 1.3846 1.5296 1.0924 1.0979 1.5294 1.0981 1.0969 1.096 1.0958 1.0966 1.5244 1.0977 1.0961 1.5245 1.0958 1.0974 1.0968 1.0955 1.3972 1.0846 1.5057 1.0961 1.0978 1.3965 1.0817 1.4046 1.0867 1.0868 1.3879 1.3878 1.395 1.0832 1.3948 1.0862 1.3947 1.0862 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 9 5 5 5 7 7 8 4 4 4 6 6 27 2 2 2 5 5 29 4 4 9 1 1 3 3 3 7 2 2 2 13 13 31 2 2 2 14 14 33 4 4 4 35 35 36 10 10 10 15 15 38 11 11 11 15 15 40 13 13 13 14 14 42 7 7 19 3 3 3 21 21 45 9 9 20 16 16 20 18 18 19 17 17 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 9 17 17 7 8 12 8 12 12 6 27 28 27 28 28 5 29 30 29 30 30 9 16 16 3 4 4 7 18 18 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 19 44 44 21 45 46 45 46 46 20 47 47 20 48 48 19 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 110.4778 110.4679 111.1909 111.4213 125.3035 123.2751 111.8105 109.568 111.506 102.1476 111.8054 109.5867 111.0899 109.9173 106.6749 109.3537 112.5321 107.162 110.041 109.6859 107.8946 111.7789 109.8974 107.4331 109.7831 129.5919 120.6249 127.7826 125.0381 107.1793 109.4686 128.6973 121.8342 111.1493 112.3984 111.082 104.4825 109.7589 107.7139 111.1409 110.8621 109.8682 109.5516 108.0448 107.254 111.113 111.5396 111.4153 107.8813 107.1096 107.5743 111.3222 109.6249 109.7959 109.4239 109.6262 106.9459 111.3448 109.7341 109.5539 109.7021 109.4528 106.9505 110.4556 109.4918 110.1066 109.4964 110.0995 107.1265 118.3184 121.2872 120.3944 111.8705 110.7526 107.9837 111.4357 108.9727 105.5526 117.7717 122.966 119.2319 120.7208 119.7221 119.557 120.73 119.738 119.5304 119.4977 119.5003 121.002 119.4982 121.9449 118.5394 119.5034 121.1916 119.305 119.9961 120.0136 119.9894 119.9966 120.0041 119.9993 120.0036 120.0053 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 D158 D159 D160 D161 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 17 17 8 8 17 17 8 8 8 9 9 9 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 4 4 4 27 27 27 28 28 28 4 4 16 16 4 4 9 9 3 3 7 7 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 7 7 44 44 3 3 45 45 46 46 9 9 47 47 16 16 48 48 17 17 23 23 17 17 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 29 30 5 29 30 13 31 32 13 31 32 14 33 34 14 33 34 1 4 1 4 7 18 7 18 21 45 46 21 45 46 6 27 28 6 27 28 6 27 28 9 16 9 16 9 16 1 3 1 3 1 3 35 36 37 35 36 37 35 36 37 2 29 30 2 29 30 2 29 30 3 18 3 18 19 44 19 44 20 47 20 47 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 20 48 20 48 22 23 22 23 22 23 19 49 19 49 18 49 18 49 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 -61.4107 61.9539 178.6902 175.1366 -61.4988 55.2375 178.0005 61.2912 -59.478 -58.9666 -175.6758 63.555 -178.0108 59.8927 -58.4814 58.9506 -63.146 178.4799 179.9155 -0.0219 0.0113 -179.9261 0.0266 -179.9882 179.933 -0.0818 -90.0046 145.0203 29.9043 90.1021 -34.873 -149.989 -58.3605 -179.5271 64.6138 54.1465 -67.0202 177.1207 175.6442 54.4776 -61.3815 117.0808 -62.9418 0.0062 179.9836 -117.088 62.8894 61.3938 -118.6666 -179.9303 0.0092 -61.2521 118.6875 -58.3995 62.0155 -177.7532 175.6024 -63.9825 56.2487 63.0874 -176.4975 -56.2663 -179.2121 58.6551 -60.5353 -57.7151 -179.8479 60.9617 61.2526 -60.8801 179.9294 -0.0197 179.9939 -179.9994 0.0141 -179.9911 0.0227 -0.0158 179.998 -179.9833 2.0426 0.0003 -177.9738 55.8164 -65.3944 177.3974 177.2757 56.0649 -61.1433 -67.4666 171.3226 54.1145 -55.797 -177.4468 65.4171 67.0574 -54.5924 -171.7284 -176.4082 61.942 -55.194 -52.3197 68.3369 -174.1316 69.0085 -170.3349 -52.8034 -173.9995 -53.3429 64.1886 52.3216 -68.3323 174.1377 173.99 53.3361 -64.1939 -68.9516 170.3945 52.8645 0.0036 179.9036 179.9899 -0.11 -90.0205 90.0026 34.5752 -145.4017 150.6519 -29.3249 -0.0126 -179.5473 178.0397 -1.495 0.0108 179.5465 -179.8894 -0.3538 -179.9743 -1.5174 0.0023 178.4591 179.9851 -0.0403 0.0086 179.9831 -0.0114 179.6672 -178.5208 1.1578 -0.0104 179.983 -179.9854 0.008 0.0096 179.9394 -179.6691 0.2607 0.0013 -179.9284 -179.992 0.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19903 LenP2D= 61312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.36D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00293 0.00366 0.00384 0.00454 0.00577 0.00640 0.00738 0.00815 0.01070 0.01421 0.01493 0.01643 0.01725 0.01828 0.02054 0.02070 0.02095 0.02106 0.02149 0.02156 0.02159 0.02166 0.02190 0.02209 0.02212 0.02223 0.02239 0.02279 0.02313 0.02332 0.03070 0.03190 0.03522 0.04161 0.04419 0.04548 0.04616 0.04714 0.04928 0.04982 0.05098 0.05131 0.05581 0.05647 0.05680 0.05721 0.05951 0.06111 0.06334 0.06772 0.06934 0.07960 0.08027 0.08086 0.08300 0.08619 0.08627 0.09071 0.09244 0.09288 0.09386 0.10275 0.12020 0.12179 0.12486 0.12671 0.12998 0.13668 0.15170 0.15514 0.15799 0.15963 0.15996 0.16000 0.16000 0.16003 0.16007 0.16013 0.16016 0.16043 0.16091 0.16256 0.18102 0.18954 0.20033 0.21262 0.21991 0.22014 0.22433 0.22691 0.22951 0.23699 0.24191 0.24772 0.24912 0.25343 0.25805 0.26393 0.27549 0.28310 0.28910 0.29101 0.29390 0.29809 0.30364 0.30633 0.31789 0.32962 0.33873 0.33898 0.33937 0.33944 0.33966 0.33996 0.34031 0.34065 0.34084 0.34100 0.34129 0.34156 0.34159 0.34178 0.34194 0.34353 0.34444 0.34465 0.34685 0.35136 0.35194 0.35212 0.35259 0.35271 0.35323 0.35430 0.35531 0.35661 0.35750 0.36454 0.39167 0.39879 0.40498 0.42596 0.42897 0.43044 0.43278 0.43776 0.45464 0.46074 0.46480 0.46836 0.47390 0.47537 0.47809 0.50826 0.88956 RFO step: Lambda=-3.03200069D-08. 1 2 0.00134505 0.00000090 0.00000048 0.00000006 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 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 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 D155 D156 D157 D158 D159 D160 D161 2.38294 2.80425 2.80722 2.80741 2.66278 2.68777 2.77276 2.94875 2.88388 2.93705 2.93853 2.91817 2.08843 2.09207 2.11620 2.09181 2.68592 2.64984 2.65859 2.91452 2.08904 2.12360 2.91453 2.12430 2.09007 2.08677 2.08836 2.08673 2.92103 2.09218 2.09254 2.92108 2.09235 2.09228 2.09791 2.09102 2.68485 2.07159 2.88726 2.09320 2.09364 2.67994 2.06757 2.67346 2.06975 2.07071 2.67603 2.67732 2.67168 2.07444 2.66738 2.07092 2.67103 2.07087 2.67382 2.07098 2.07053 1.96393 1.97100 1.94008 1.93794 2.14622 2.19815 1.98308 1.92964 1.91105 1.78307 1.95804 1.89401 1.99698 1.89719 1.87810 1.89559 1.92163 1.87023 1.95096 1.94703 1.88307 1.91911 1.88915 1.87149 1.91040 2.28269 2.08995 2.17718 2.21929 1.88668 1.90663 2.24450 2.13205 1.94127 1.90099 1.93139 1.91820 1.90404 1.86648 1.93668 1.94219 1.88961 1.90026 1.91983 1.87427 1.91495 1.92202 1.94369 1.89874 1.89517 1.88841 1.93052 1.89862 1.90947 1.91249 1.93129 1.88047 1.93358 1.90980 1.89495 1.93254 1.91156 1.88026 1.92061 1.90746 1.93004 1.90819 1.92955 1.86706 2.07917 2.10621 2.09780 1.99695 1.91095 1.83329 1.91766 1.92050 1.87964 2.05044 2.12332 2.10926 2.10064 2.09273 2.08981 2.11411 2.08097 2.08809 2.09497 2.11018 2.07733 2.10535 2.08827 2.08955 2.10260 2.08564 2.09495 2.09521 2.09240 2.09557 2.09893 2.09079 2.09347 2.08693 2.09795 2.09830 -1.41402 0.74281 2.79406 2.65521 -1.47115 0.58010 3.01961 0.90288 -1.14417 -1.03319 3.13327 1.08621 -3.02431 1.14002 -0.91585 1.03233 -1.08653 3.14079 3.13629 0.00429 0.03729 -3.09470 0.00252 -3.13481 3.09997 -0.03736 -2.02365 2.09833 0.08419 1.16705 -0.99415 -3.00829 -1.07093 3.09029 1.07039 0.92192 -1.20004 3.06324 3.00783 0.88587 -1.13403 2.08904 -1.07108 0.01032 3.13338 -2.01472 1.10834 1.02672 -2.12477 -3.14043 -0.00873 -1.06944 2.06226 -1.09787 0.99162 3.08657 2.96670 -1.22699 0.86796 1.00982 3.09931 -1.08892 2.96511 0.79261 -1.24657 -1.19523 2.91545 0.87627 0.84757 -1.32493 2.91907 -0.00843 3.12923 -3.13386 0.00379 -3.12372 0.01606 -0.00225 3.13753 3.13363 -0.02771 -0.00320 3.11864 0.98720 -1.11418 3.11900 3.09383 0.99245 -1.05756 -1.14810 3.03370 0.98370 -0.98993 -3.12551 1.10985 1.15336 -0.98222 -3.03005 -3.08044 1.06716 -0.98066 -0.93836 1.15720 -3.07512 1.15472 -3.03290 -0.98204 -3.05732 -0.96175 1.08911 0.94185 -1.15327 3.07890 3.06412 0.96900 -1.08202 -1.14800 3.04007 0.98905 0.00034 -3.14029 -3.13946 0.00311 -2.45889 0.72341 -0.30129 2.88101 1.76545 -1.33543 0.00121 3.13872 -3.12080 0.01671 0.00018 -3.13731 3.14081 0.00331 -3.09350 0.04341 0.00815 -3.13812 3.09675 -0.04545 -0.00454 3.13645 -0.00595 3.13953 3.14032 0.00262 -0.00127 -3.14121 3.14093 0.00099 0.00005 -3.13893 3.13775 -0.00123 0.00353 -3.14067 -3.13971 -0.00074 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00003 -0.00007 -0.00008 0.00011 0.00001 0.00000 0.00006 -0.00004 -0.00005 0.00009 0.00014 0.00019 0.00013 0.00019 0.00024 0.00013 0.00019 0.00024 -0.00005 -0.00007 0.00002 0.00000 -0.00209 -0.00212 -0.00220 -0.00223 -0.00222 -0.00226 0.00008 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00001 -0.00003 0.00009 -0.00003 0.00007 -0.00006 -0.00008 0.00004 -0.00004 0.00008 -0.00006 -0.00008 0.00006 0.00005 0.00008 0.00008 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 2.38292 2.80416 2.80720 2.80740 2.66278 2.68775 2.77274 2.94857 2.88392 2.93699 2.93873 2.91828 2.08843 2.09207 2.11620 2.09180 2.68593 2.64983 2.65859 2.91451 2.08904 2.12358 2.91452 2.12429 2.09006 2.08676 2.08834 2.08671 2.92102 2.09219 2.09253 2.92107 2.09233 2.09228 2.09792 2.09101 2.68485 2.07158 2.88731 2.09318 2.09363 2.67993 2.06758 2.67346 2.06975 2.07070 2.67605 2.67727 2.67164 2.07443 2.66743 2.07090 2.67107 2.07086 2.67378 2.07098 2.07053 1.96385 1.97111 1.94011 1.93796 2.14631 2.19803 1.98318 1.92988 1.91108 1.78310 1.95788 1.89375 1.99691 1.89720 1.87819 1.89556 1.92169 1.87016 1.95099 1.94704 1.88311 1.91904 1.88915 1.87149 1.91036 2.28274 2.08995 2.17718 2.21930 1.88666 1.90664 2.24449 2.13205 1.94126 1.90097 1.93140 1.91818 1.90409 1.86648 1.93663 1.94220 1.88958 1.90027 1.91991 1.87426 1.91489 1.92198 1.94362 1.89878 1.89523 1.88847 1.93053 1.89866 1.90946 1.91252 1.93127 1.88043 1.93350 1.90988 1.89493 1.93252 1.91159 1.88025 1.92065 1.90744 1.93008 1.90811 1.92959 1.86705 2.07917 2.10624 2.09777 1.99695 1.91085 1.83342 1.91768 1.92045 1.87964 2.05045 2.12331 2.10926 2.10066 2.09271 2.08982 2.11409 2.08100 2.08809 2.09485 2.11025 2.07738 2.10533 2.08826 2.08958 2.10256 2.08570 2.09493 2.09519 2.09242 2.09556 2.09894 2.09079 2.09345 2.08694 2.09793 2.09831 -1.41419 0.74257 2.79385 2.65498 -1.47145 0.57983 3.01954 0.90286 -1.14418 -1.03317 3.13334 1.08630 -3.02419 1.14015 -0.91569 1.03244 -1.08640 3.14095 3.13625 0.00440 0.03754 -3.09431 0.00266 -3.13488 3.09982 -0.03772 -2.02273 2.09930 0.08514 1.16830 -0.99286 -3.00701 -1.07201 3.08929 1.06942 0.92110 -1.20079 3.06253 3.00686 0.88498 -1.13490 2.08978 -1.07049 0.01069 3.13361 -2.01400 1.10892 1.02633 -2.12531 -3.14056 -0.00902 -1.06985 2.06170 -1.09835 0.99112 3.08609 2.96618 -1.22753 0.86744 1.00950 3.09897 -1.08925 2.96448 0.79199 -1.24715 -1.19592 2.91478 0.87564 0.84682 -1.32567 2.91838 -0.00876 3.12909 -3.13406 0.00379 -3.12350 0.01621 -0.00219 3.13752 3.13380 -0.02751 -0.00327 3.11860 0.98707 -1.11438 3.11884 3.09366 0.99220 -1.05776 -1.14826 3.03346 0.98350 -0.99006 -3.12563 1.10969 1.15322 -0.98235 -3.03021 -3.08055 1.06707 -0.98079 -0.93833 1.15713 -3.07520 1.15483 -3.03289 -0.98204 -3.05726 -0.96179 1.08906 0.94194 -1.15312 3.07909 3.06425 0.96919 -1.08178 -1.14787 3.04026 0.98928 0.00029 -3.14036 -3.13943 0.00311 -2.46098 0.72129 -0.30349 2.87878 1.76323 -1.33769 0.00129 3.13877 -3.12075 0.01673 0.00016 -3.13730 3.14081 0.00335 -3.09352 0.04335 0.00816 -3.13816 3.09684 -0.04548 -0.00447 3.13639 -0.00604 3.13956 3.14028 0.00270 -0.00133 -3.14128 3.14100 0.00104 0.00014 -3.13884 3.13771 -0.00126 0.00352 -3.14069 -3.13971 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.005167 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203430e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 6 10 11 8 9 17 5 7 8 12 6 27 28 29 30 9 16 18 13 31 32 14 33 34 35 36 37 15 38 39 15 40 41 42 43 19 44 21 45 46 20 47 20 48 49 22 23 24 50 25 51 26 52 26 53 54 1.261 1.4839 1.4855 1.4856 1.4091 1.4223 1.4673 1.5604 1.5261 1.5542 1.555 1.5442 1.1051 1.1071 1.1198 1.1069 1.4213 1.4022 1.4069 1.5423 1.1055 1.1238 1.5423 1.1241 1.106 1.1043 1.1051 1.1043 1.5457 1.1071 1.1073 1.5458 1.1072 1.1072 1.1102 1.1065 1.4208 1.0962 1.5279 1.1077 1.1079 1.4182 1.0941 1.4147 1.0953 1.0958 1.4161 1.4168 1.4138 1.0977 1.4115 1.0959 1.4134 1.0959 1.4149 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 8 8 9 5 5 5 7 7 8 4 4 4 6 6 27 2 2 2 5 5 29 4 4 9 1 1 3 3 3 7 2 2 2 13 13 31 2 2 2 14 14 33 4 4 4 35 35 36 10 10 10 15 15 38 11 11 11 15 15 40 13 13 13 14 14 42 7 7 19 3 3 3 21 21 45 9 9 20 16 16 20 18 18 19 17 17 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 9 17 17 7 8 12 8 12 12 6 27 28 27 28 28 5 29 30 29 30 30 9 16 16 3 4 4 7 18 18 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 19 44 44 21 45 46 45 46 46 20 47 47 20 48 48 19 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 112.5247 112.9302 111.1587 111.0357 122.9695 125.9444 113.6221 110.5601 109.4949 102.1624 112.1874 108.5187 114.4184 108.7011 107.6072 108.6093 110.1014 107.1565 111.7817 111.5566 107.8921 109.9569 108.2402 107.2286 109.4581 130.7886 119.7452 124.7431 127.1557 108.0986 109.2417 128.6003 122.1576 111.2263 108.9188 110.6608 109.9047 109.0936 106.9417 110.9634 111.2793 108.2667 108.8766 109.9983 107.3879 109.7187 110.1238 111.3651 108.79 108.585 108.1977 110.6107 108.7828 109.4048 109.5775 110.6549 107.7432 110.7858 109.4234 108.5724 110.7264 109.5245 107.7307 110.0428 109.2893 110.583 109.3314 110.5549 106.9748 119.1279 120.6772 120.1948 114.417 109.4892 105.0398 109.8739 110.0364 107.6957 117.4813 121.6572 120.8517 120.358 119.9045 119.7374 121.1296 119.231 119.639 120.0331 120.9044 119.0222 120.6276 119.6493 119.7226 120.47 119.4983 120.0317 120.0465 119.8857 120.0674 120.2597 119.7935 119.9467 119.5724 120.2037 120.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D154 D155 D156 D157 D158 D159 D160 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 17 17 8 8 17 17 8 8 8 9 9 9 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 4 4 4 27 27 27 28 28 28 4 4 16 16 4 4 9 9 3 3 7 7 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 7 7 44 44 3 3 45 45 46 46 9 9 47 47 16 16 48 48 17 17 23 23 17 17 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 29 30 5 29 30 13 31 32 13 31 32 14 33 34 14 33 34 1 4 1 4 7 18 7 18 21 45 46 21 45 46 6 27 28 6 27 28 6 27 28 9 16 9 16 9 16 1 3 1 3 1 3 35 36 37 35 36 37 35 36 37 2 29 30 2 29 30 2 29 30 3 18 3 18 19 44 19 44 20 47 20 47 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 20 48 20 48 22 23 22 23 22 23 19 49 19 49 18 49 18 49 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -81.0171 42.5601 160.0881 152.1323 -84.2905 33.2375 173.011 51.7315 -65.556 -59.1975 179.523 62.2355 -173.2804 65.3182 -52.4746 59.148 -62.2534 179.9538 179.6961 0.246 2.1366 -177.3135 0.1443 -179.6112 177.6152 -2.1404 -115.9467 120.2254 4.8236 66.8672 -56.9606 -172.3625 -61.36 177.0607 61.3289 52.8219 -68.7574 175.5109 172.336 50.7566 -64.9751 119.6934 -61.3683 0.5914 179.5297 -115.4352 63.5031 58.8266 -121.7403 -179.9333 -0.5002 -61.2743 118.1587 -62.9034 56.8154 176.8476 169.9796 -70.3015 49.7306 57.8585 177.5774 -62.3905 169.8886 45.4134 -71.4233 -68.4817 167.0431 50.2065 48.5625 -75.9127 167.2506 -0.4829 179.2915 -179.5571 0.2173 -178.9761 0.9204 -0.129 179.7674 179.5439 -1.5877 -0.1835 178.685 56.5624 -63.8379 178.7054 177.2635 56.8632 -60.5935 -65.7813 173.8184 56.3617 -56.7189 -179.0786 63.5896 66.0825 -56.2772 -173.609 -176.4963 61.1439 -56.1878 -53.7642 66.3027 -176.1914 66.1605 -173.7726 -56.2667 -175.1714 -55.1045 62.4014 53.964 -66.0774 176.4078 175.561 55.5196 -61.9952 -65.7757 174.1829 56.6681 0.0194 -179.9251 -179.8776 0.1779 -140.8841 41.4483 -17.2624 165.07 101.153 -76.5146 0.0692 179.8356 -178.8088 0.9575 0.0106 -179.7548 179.9551 0.1897 -177.2444 2.4873 0.467 -179.8013 177.4308 -2.6039 -0.26 179.7052 -0.3411 179.8816 179.9273 0.1501 -0.0727 -179.978 179.9622 0.0569 0.003 -179.8472 179.7799 -0.0703 0.2025 -179.9474 -179.8924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2247677 0.1726495 0.1291671 -9.93954 -9.91891 -9.91217 -9.90684 -9.90639 -9.90547 -9.90457 -9.90447 -9.90374 -9.90355 -9.90321 -9.90046 -9.90024 -9.89922 -9.89910 -9.89887 -9.88719 -9.88532 -9.87625 -9.87599 -9.87526 -0.97449 -0.90016 -0.84147 -0.79897 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-0.14951 -0.01206 -0.00122 -0.00774 -0.02752 -0.00768 0.01050 -0.02804 -0.00250 -0.00220 -0.00193 -0.00145 -0.00545 0.00556 0.00795 0.00263 -0.00642 0.00208 -0.00501 0.00785 0.02267 -0.32154 -0.08748 0.06346 0.06699 0.15909 -0.35393 0.18595 0.30215 -0.09960 0.06305 0.06978 -0.40546 -0.26524 -0.27749 -0.07547 -0.00269 0.33491 0.06274 -0.20768 0.10803 -0.45306 -0.42613 0.13786 0.09434 0.05717 0.14731 -0.03898 -0.04387 -0.06267 -0.08275 0.15417 -0.09198 0.05264 -0.06898 -0.25334 -0.18962 -0.13984 -0.16005 -0.13115 -0.13636 0.07592 -0.26422 -0.76016 -0.51253 -0.63657 0.38689 0.01085 -0.23415 0.06716 -0.12971 -0.02934 0.08627 0.08735 0.14334 -0.19469 -0.36400 0.13690 -0.13632 -0.03270 -0.11389 -0.21347 -0.07620 0.03720 0.09861 0.32655 -0.38590 -0.04336 0.02427 -1.18449 -0.00761 -0.39705 0.53287 1.47091 1.83818 1.34135 -0.36800 -0.22868 -0.17939 -0.37296 -0.34393 -0.05397 -0.11561 0.54979 -0.17116 0.69614 0.06068 -0.36163 0.13276 0.09831 0.15613 -0.09645 0.00613 -0.01775 0.16213 -0.01538 0.04721 -0.10941 -0.36139 0.10684 0.08694 -0.03158 -0.11850 -0.12976 0.15962 0.48610 0.35036 1.00670 -0.08963 0.55489 -0.00696 -1.02730 -0.49622 -1.24080 -0.09774 2.20901 -1.68561 1.51473 0.83732 0.10626 -0.16564 -0.41584 0.08278 -0.31476 0.23857 -0.63149 0.32787 0.38825 0.57044 0.44280 0.18289 -0.05684 -0.05355 0.00956 -0.07940 0.18601 -0.00872 -0.17887 -0.02979 -0.18670 -0.69292 0.44489 0.09363 -0.35161 -0.53106 -0.23187 -0.18788 -0.01985 -0.20919 -0.20559 0.25599 0.05156 0.39509 0.59628 -0.28267 -0.02639 -0.93009 -0.57276 0.13833 -0.68682 0.33202 -0.19138 -1.10101 1.67567 -0.78831 -0.05903 0.37245 0.39211 -1.15583 -0.06052 0.31227 1.19580 0.18050 1.38614 -0.26547 -0.25374 1.96418 0.11363 0.90640 -1.28304 0.59129 -1.07789 -0.39721 -0.69472 -0.39288 0.48286 0.96120 0.60006 1.59790 0.57305 0.22496 0.05964 -0.09254 0.03651 0.00920 0.02937 -0.09101 -0.07056 -0.04556 0.01067 -0.00152 -0.02925 -0.06499 -0.00723 -0.00041 0.04741 0.03133 -0.00458 0.00124 0.00261 0.00108 0.00290 0.00296 -0.03364 0.00450 0.00602 0.00565 0.00331 1 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.5863 0.5397 3.2161 3.3133 -148.6138 -145.0015 -159.0067 -2.6363 2.4270 -0.5549 2.2602 5.8725 -8.1327 -2.6363 2.4270 -0.5549 50.4919 -26.9721 44.7941 -8.5071 20.5275 13.2933 30.4035 3.7582 1.6393 1.0187 -6394.5936 -4400.7404 -1893.7753 56.6632 16.4688 -103.9133 30.0032 89.9313 67.3241 -1913.3309 -1346.3662 -971.9766 0.8227 10.0997 -26.1713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2390786 0.1421783 0.1151306 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= 307 307 308 309 310 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19504 LenP2D= 59805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 303 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1076.00287356823 -1076.03771497037 -0.034841402131 -1076.34175448606 -0.304039515696 -1076.24384206973 0.097912416333 -1076.49478586280 -0.250943793070 -1076.51357454851 -0.018788685710 -1076.51488252767 -0.001307979162 -1076.51502998119 -0.000147453520 -1076.51504464985 -0.000014668655 -1076.51510315694 -0.000058507091 -1076.51511314171 -0.000009984768 -1076.51510930087 0.000003840840 -1076.51511405090 -0.000004750037 -1076.51511422869 -0.000000177786 -1076.51511423301 -0.000000004325 -1076.51511423330 -0.000000000283 -1076.51511423329 0.000000000008 -1076.51511423337 -0.000000000083 -1076.51511423 18 1.072607643262e+03 -7.263928013171e+03 2.734398185881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30663447e-01 2.12349788e-01 1.26529748e+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 8 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 1 1 0.006324116 -0.027632712 -0.044516598 -0.004213791 -0.000462370 -0.005833049 0.003867042 0.003983133 -0.004801692 0.007618704 0.002026701 0.000941058 0.005871011 -0.000093619 -0.002685142 -0.009283522 -0.001244364 -0.009182128 -0.011107306 0.006072780 -0.007354298 -0.005454040 0.026469882 0.034868974 0.000026734 -0.003380727 -0.003490556 -0.018287768 -0.004292696 -0.007210114 -0.008096648 -0.006991997 -0.008498751 0.002246758 0.005113334 -0.007181594 -0.003063904 -0.001606691 0.002887364 -0.000221488 -0.003698262 0.000648394 -0.003926707 -0.001659661 0.000765108 -0.004620800 0.002374541 -0.003104936 0.009830516 -0.007010986 -0.013234129 0.012060699 -0.002133023 0.006753785 0.001127290 0.006197072 0.014467181 -0.002039902 0.006962945 0.008156667 0.009862059 0.020816401 -0.005358529 0.002956439 -0.005791280 0.014339005 -0.005414433 -0.009683909 -0.012107929 0.000978615 -0.002761665 0.012095005 -0.005050426 -0.008205971 -0.007509260 -0.003584347 -0.012093959 0.004883443 -0.000546425 -0.002457777 -0.004299868 -0.004517772 0.003334260 0.003768585 0.007392793 0.005749070 0.012522141 0.004277923 -0.003884053 -0.003445171 0.007147792 0.005328085 -0.004675883 0.004177747 0.003566686 0.014933097 0.004370552 0.001369080 0.015001629 0.006783962 -0.000448575 -0.003769354 -0.002084684 -0.003350680 -0.004826025 -0.004309921 0.003448174 0.003371110 0.005086233 0.002666007 0.000673286 0.000220419 -0.000199000 -0.006472823 -0.003870581 0.006251024 0.003016288 0.001659146 -0.006973583 0.003574991 -0.000076114 -0.000356891 -0.006576061 0.001267290 0.000969161 0.008239942 -0.006940008 -0.003278429 0.000679073 -0.006256942 0.004007038 -0.001867350 0.001536440 0.004672762 0.005333894 -0.000911808 0.000852864 -0.006342440 0.006182415 -0.005412136 0.000511280 -0.001689474 0.003661390 0.004658564 0.002897567 0.000425298 0.005194338 0.002598889 0.007088112 0.003022874 -0.000142788 0.004327722 -0.005721383 0.000765347 -0.001664747 0.006474560 -0.002022887 -0.004703746 -0.004100039 -0.001400010 -0.006260014 0.002383465 0.044516598 0.008085196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.53817824776 -1076.53821520730 -0.000036959545 -1076.53821474052 0.000000466777 -1076.53821537559 -0.000000635065 -1076.53821542362 -0.000000048028 -1076.53821543391 -0.000000010291 -1076.53821543531 -0.000000001407 -1076.53821543535 -0.000000000034 -1076.53821543532 0.000000000033 -1076.53821544 9 1.070910565196e+03 -7.139116552644e+03 2.672935332878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742983 -14.047885 -13.980464 -9.999029 -9.949515 -9.945918 -9.930853 -9.922337 -9.913573 -9.911980 -9.911899 -9.911332 -9.910842 -9.910778 -9.910669 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0.759772 0.782045 0.804714 0.830568 0.837807 0.850079 0.854299 0.861819 0.880187 0.889724 0.903625 0.912965 0.918645 0.928240 0.945710 0.948182 0.954685 0.961612 0.971627 0.982808 0.993467 1.001917 1.010829 1.013572 1.016959 1.025439 1.040348 1.048704 1.061456 1.082638 1.095434 1.109048 1.118902 1.120622 1.125673 1.129784 1.142340 1.152351 1.157355 1.164930 1.171043 1.174345 1.195829 1.203147 1.215404 1.221665 1.236064 1.258013 1.282262 1.295162 1.300674 1.332570 1.357278 1.375458 1.394136 1.422644 1.439486 1.484849 1.495335 1.513234 1.587120 1.619819 1.772629 22.304458 22.334087 22.476151 22.512803 22.527543 22.543472 22.555586 22.590697 22.593626 22.596757 22.615186 22.621706 22.631999 22.654752 22.673028 22.677539 22.679910 22.685198 22.687559 22.711203 22.746772 22.780067 22.801252 31.546863 31.579786 41.586724 29.117010 22.044039 22.048934 15.955270 15.953402 15.956897 15.956725 15.955380 15.952128 15.957429 15.955837 15.954975 15.954475 15.954939 15.955724 15.956029 15.958426 15.956272 15.958196 15.954201 15.956160 15.956528 15.956155 15.958626 15.957663 15.957684 2.385988 2.101362 1.688051 1.485828 1.543502 1.454497 1.415888 1.535271 1.611377 1.623219 1.460385 1.636648 1.488613 1.612558 1.532934 1.488144 1.558570 1.402206 1.469834 1.573100 1.460064 1.446456 1.354874 1.186778 1.115071 1.214698 1.289623 1.082415 1.261210 1.182597 1.211695 1.378523 1.388078 1.210430 1.109803 1.316621 1.231660 1.186336 1.175036 1.205226 1.279110 1.202344 1.650701 1.268588 1.276613 1.372378 1.217633 1.286926 1.206571 1.275858 1.368795 1.273994 1.394571 1.371663 1.345017 1.296927 1.195492 1.343866 1.121690 1.464262 1.399844 1.413343 1.136867 1.198956 1.257233 2.241015 1.655000 1.665756 1.719333 1.396405 1.505969 1.440959 1.824878 1.056134 1.178831 1.472505 1.364172 1.455858 1.416090 1.264738 1.350724 1.304567 1.252671 1.175619 1.137933 1.231560 1.282699 1.204596 1.073457 1.148306 1.288859 1.246490 1.309278 1.219890 1.220674 1.281673 1.301785 1.199627 1.206623 1.331532 1.428537 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2.937092 2.950879 2.830119 2.895007 2.956072 2.909316 2.980034 2.994479 2.899167 3.005768 2.959744 2.891850 2.932490 3.069441 2.838863 2.940581 2.842773 2.907640 2.673319 2.798345 2.629979 2.703693 2.784520 2.645855 2.607846 2.633460 2.742754 2.730330 2.692810 2.681040 2.722514 2.742661 2.722433 2.711337 2.632462 2.929569 2.650416 2.846417 2.757495 2.912578 2.796232 3.137256 3.033171 2.886331 2.901351 2.925709 2.949184 3.162293 3.039468 4.011529 3.965281 5.202718 57.408617 57.407050 57.404906 57.407207 57.410364 57.409605 57.405812 57.407491 57.408936 57.403279 57.400175 57.397092 57.401789 57.386895 57.388244 57.383712 57.385965 57.398304 57.396648 57.398095 57.397433 57.382946 57.387590 80.072890 80.071152 105.840628 1.070910565196D+03 PT22514.100S Thu May 4 18:51:24 2017 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 1 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13244 0.85921 0.97035 0.84203 1.21658 1.12067 1.07137 0.40491 0.34891 0.23079 1.15938 0.83081 0.83010 0.77294 0.92957 0.91362 1.18167 0.06831 0.02887 0.32885 1.15914 0.83092 0.82257 0.71034 1.03582 1.07069 1.00571 0.15912 0.26606 0.08963 1.17424 0.81374 0.71724 0.57809 0.88536 0.87389 0.87173 0.01840 0.02985 -0.04428 1.17424 0.81404 0.72389 0.65740 0.86027 0.89543 0.93006 0.11808 0.10396 0.19441 1.17426 0.81404 0.73036 0.65101 0.83095 0.89891 0.93659 0.05670 0.09044 0.18704 1.17426 0.81375 0.74831 0.39520 0.87439 0.86264 0.90102 -0.06127 0.05545 -0.08520 1.17448 0.81384 0.78566 0.28352 0.83932 0.82515 0.84297 0.16477 0.13702 0.10906 1.17428 0.81378 0.76466 0.30025 0.91461 0.83455 0.87571 0.02224 0.08679 -0.04832 1.17426 0.81418 0.73122 0.61445 0.85911 0.88888 0.91296 0.05325 0.13464 0.17549 1.17429 0.81416 0.73242 0.61210 0.91522 0.83223 0.90649 0.11689 0.08243 0.19864 1.17421 0.81420 0.72521 0.71362 0.93300 0.88231 0.91063 0.24716 0.16735 0.19715 1.17424 0.81420 0.72388 0.61298 0.87859 0.88333 0.91893 0.11727 0.11141 0.19039 1.17424 0.81420 0.72457 0.60987 0.86243 0.89646 0.92224 0.06358 0.15661 0.18474 1.17425 0.81426 0.72554 0.59391 0.90325 0.87414 0.90197 0.17515 0.07739 0.16948 1.17431 0.81399 0.75033 0.53916 0.89222 0.85058 0.90410 0.23168 0.19733 0.08586 1.17417 0.81415 0.72638 0.73464 0.84554 0.86691 0.98397 0.13748 0.08904 0.28186 1.17426 0.81402 0.74763 0.50283 0.89869 0.87014 0.89818 0.19536 0.17044 0.06177 1.17435 0.81412 0.75165 0.52113 0.87251 0.85026 0.90688 0.07283 0.19746 0.10227 1.17438 0.81408 0.75313 0.54486 0.87511 0.83252 0.91347 0.08156 0.11960 0.14854 1.17434 0.81393 0.75890 0.32886 0.79887 0.89324 0.92582 0.15449 -0.13642 -0.23333 1.17434 0.81399 0.75412 0.52322 0.79183 0.92237 0.92799 0.24742 0.11864 0.09523 1.17435 0.81400 0.75384 0.54336 0.77902 0.91148 0.94907 0.21108 0.04314 0.22456 1.17438 0.81410 0.75610 0.50758 0.77651 0.90939 0.93993 0.21011 0.00362 0.15500 1.17438 0.81410 0.75621 0.51123 0.77622 0.92217 0.92659 0.23604 0.09565 0.02857 1.17438 0.81413 0.75587 0.51972 0.77937 0.92729 0.91876 0.21616 0.14320 -0.00666 0.51216 0.24194 0.52159 0.26450 0.52078 0.27506 0.52165 0.23017 0.52505 0.26575 0.51974 0.30462 0.52025 0.30638 0.52046 0.25754 0.51166 0.24360 0.51442 0.26886 0.51394 0.25546 0.51647 0.27299 0.51926 0.28968 0.51908 0.28787 0.51656 0.27356 0.51885 0.28834 0.52068 0.26409 0.52111 0.23130 0.51708 0.24891 0.51265 0.23136 0.52263 0.24069 0.52016 0.24983 0.52012 0.25022 0.52325 0.25280 0.51730 0.21258 0.52087 0.24793 0.52037 0.24492 0.52046 0.24457 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 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13251 0.85916 0.97354 0.85459 1.21358 1.10865 1.05692 0.41940 0.36207 0.24856 1.15940 0.83085 0.82802 0.77684 0.95671 0.93206 1.11919 0.13201 0.07403 0.26950 1.15919 0.83094 0.82009 0.73621 1.02612 1.06856 0.99169 0.18071 0.29210 0.11877 1.17431 0.81378 0.71600 0.60457 0.87390 0.86344 0.86197 0.02881 0.03102 -0.03853 1.17432 0.81406 0.72535 0.65361 0.84165 0.88124 0.92817 0.11026 0.10307 0.21095 1.17432 0.81411 0.72879 0.66072 0.80188 0.90057 0.93113 0.04483 0.09548 0.19262 1.17432 0.81382 0.74700 0.43594 0.86402 0.85300 0.89407 -0.05648 0.06696 -0.09595 1.17456 0.81386 0.78639 0.30395 0.82790 0.81102 0.83437 0.14861 0.14278 0.09379 1.17435 0.81384 0.76211 0.35031 0.89750 0.82575 0.86574 0.01452 0.10082 -0.05386 1.17434 0.81418 0.73112 0.63073 0.87470 0.91162 0.83960 0.07565 0.17326 0.13580 1.17436 0.81420 0.73207 0.62643 0.89906 0.78859 0.93457 0.11496 0.07345 0.21440 1.17426 0.81422 0.72476 0.72118 0.92927 0.86835 0.90475 0.23770 0.16013 0.19724 1.17429 0.81423 0.72380 0.62456 0.86325 0.87170 0.92411 0.09473 0.11136 0.19512 1.17429 0.81422 0.72412 0.62272 0.85562 0.90853 0.89458 0.07116 0.17176 0.15369 1.17431 0.81428 0.72423 0.61308 0.90671 0.86043 0.88565 0.20118 0.07781 0.14115 1.17436 0.81402 0.74949 0.56112 0.88164 0.84202 0.89690 0.22921 0.20403 0.07542 1.17424 0.81417 0.72699 0.71219 0.84111 0.85853 0.96654 0.16959 0.11205 0.19278 1.17432 0.81406 0.74733 0.53768 0.88797 0.85996 0.88594 0.20665 0.17111 0.05447 1.17439 0.81416 0.75183 0.53032 0.86304 0.84378 0.90159 0.08187 0.19319 0.10429 1.17442 0.81413 0.75426 0.54731 0.86430 0.82457 0.91093 0.08649 0.11730 0.13340 1.17441 0.81400 0.75743 0.38130 0.92068 0.85108 0.80977 -0.27552 -0.02870 0.08444 1.17438 0.81406 0.75026 0.56017 0.92032 0.87774 0.81663 0.17646 0.17068 0.19014 1.17437 0.81398 0.75173 0.56228 0.92817 0.86874 0.81915 0.15774 0.09262 0.18435 1.17442 0.81415 0.75584 0.52223 0.92645 0.86426 0.81200 0.09232 0.07074 0.18534 1.17442 0.81412 0.75568 0.52723 0.92665 0.86965 0.80713 0.10058 0.10474 0.15240 1.17442 0.81417 0.75535 0.53550 0.90366 0.88064 0.81784 -0.01531 0.17446 0.20417 0.51071 0.25211 0.51468 0.27893 0.51194 0.28588 0.51625 0.26919 0.51924 0.27856 0.50989 0.31734 0.51039 0.32846 0.51741 0.26672 0.50794 0.24731 0.51059 0.27459 0.51025 0.26231 0.51212 0.28263 0.51394 0.29648 0.51391 0.29528 0.51197 0.28288 0.51303 0.29884 0.51564 0.27119 0.51595 0.24426 0.51212 0.25579 0.50258 0.23079 0.51377 0.23097 0.51581 0.25840 0.51570 0.25917 0.51603 0.25192 0.51591 0.24199 0.51604 0.25675 0.51591 0.25658 0.51573 0.25459 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 O 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 H H -0.228980 -0.078607 -0.224394 0.070738 -0.442682 -0.344456 0.303305 0.062770 0.248905 -0.361023 -0.372099 -0.731860 -0.397137 -0.390703 -0.398830 -0.428224 -0.568193 -0.339498 -0.258474 -0.227108 0.511118 -0.450845 -0.353124 -0.217757 -0.232586 -0.244922 0.237180 0.206389 0.202181 0.214556 0.202205 0.172766 0.161149 0.215879 0.244750 0.214822 0.227439 0.205253 0.189574 0.190809 0.205149 0.188129 0.213168 0.239793 0.232093 0.266633 0.255259 0.225794 0.225132 0.232048 0.242105 0.227219 0.227514 0.229681 0.00000 1.76510246e-01 1.23533901e-01 1.30648596e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4486 0.3140 3.3208 3.3656 -142.0219 -146.8492 -164.4925 -2.3532 2.7995 -3.1682 9.0993 4.2720 -13.3713 -2.3532 2.7995 -3.1682 92.1535 -7.9836 30.2522 -7.5722 -14.1211 17.5049 12.8117 12.4066 15.9658 -14.9693 -7647.5194 -4124.9200 -2049.1077 82.6488 -254.4572 55.0145 63.3222 -225.3109 219.3103 -2017.2338 -1655.3392 -932.7020 -0.7786 -31.5497 38.8714 0 -1076.5382154 4.349E-9 1.347E-5 6.7651244,3.1761264,-9.9412508,-1.7495504,2.0813694,-2.3554777 C01 [X(C23H28N2O1)] 0.1765102 0.1235339 1.306486 @ -0.000002649 -0.000002481 0.000006960 0.000025207 -0.000011345 0.000005509 -0.000035279 0.000012211 -0.000011615 -0.000033565 -0.000060990 0.000003527 0.000029197 0.000055005 -0.000001304 -0.000049416 -0.000045022 0.000016282 -0.000005213 0.000015703 0.000018698 0.000016225 -0.000004289 0.000003304 0.000026769 0.000002082 -0.000013054 0.000012539 -0.000010759 0.000009994 -0.000013431 0.000011915 0.000003473 0.000021323 0.000031492 -0.000034053 0.000017241 0.000003320 -0.000006818 0.000006556 -0.000011967 0.000008207 -0.000012602 0.000016638 -0.000013170 -0.000003786 -0.000005750 -0.000010102 0.000022719 -0.000011134 0.000001359 -0.000009115 0.000006569 0.000001050 0.000001433 0.000002072 -0.000005407 0.000006827 0.000000139 -0.000001763 0.000000100 -0.000030875 0.000014571 0.000004558 0.000000681 0.000009350 -0.000007248 0.000030713 -0.000018829 0.000015257 0.000002758 -0.000001522 0.000003740 -0.000006400 0.000018691 -0.000023210 0.000000980 0.000004578 0.000003193 0.000001666 -0.000003144 -0.000004998 -0.000004148 -0.000009551 0.000003428 0.000005179 -0.000004207 -0.000005015 0.000000708 0.000001181 -0.000002772 0.000004038 -0.000009176 -0.000002808 0.000007546 -0.000008483 0.000002732 0.000001054 0.000001337 0.000004140 0.000003034 0.000003994 0.000001834 -0.000011290 -0.000001232 0.000000529 -0.000010917 -0.000010722 -0.000001096 -0.000010996 0.000000926 -0.000005836 0.000006796 0.000001403 0.000001575 0.000006447 -0.000004576 -0.000006426 0.000006993 0.000002560 -0.000000119 -0.000000043 0.000000629 0.000000517 -0.000001721 0.000004327 0.000003308 0.000000440 0.000006940 0.000003748 0.000002332 -0.000004029 -0.000011246 -0.000000911 0.000003691 0.000010280 -0.000001667 -0.000001607 0.000001461 0.000001918 0.000001030 0.000000730 0.000007212 -0.000007865 -0.000001800 0.000005580 -0.000004776 -0.000006333 -0.000003757 -0.000000960 0.000005117 -0.000010873 0.000006872 -0.000005795 -0.000000682 0.000007597 -0.000000244 0.000000956 0.000008640 -0.000002282 0.000003841 0.000011285 320.25889999999976 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037001 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13666.inp" -scrdir="/scratch/" chk=000037001-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 000037001 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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| 0.000577 0.000099 0.062062 0.023558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.830076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2318.7324208239 316 736 316 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H28N2O 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 0 320.25889999999976 AuxInfo=1/0/N:12,26,15,24,25,19,20,13,14,22,23,16,18,5,10,11,6,17,21,7,9,8,4,2,3,1/E:(4,5)(8,9)(10,11)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,26.1/rA:54O1NNCCCC3C3C3CCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s3s4;s3s7;s2;s2;s4;s10;s11;s13s14;s7;s3;s9;s16;s18s19;s17;s21;s21;s22;s23;s24s25;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2390786 0.1421783 0.1151306 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= 22578 NPrTT= 114156 LenC2= 19504 LenP2D= 59805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 303 303 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1076.05712413405 -1076.02666772142 0.030456412629 -1076.35008711158 -0.323419390166 -1076.30389208237 0.046195029213 -1076.49648397898 -0.192591896614 -1076.53665644708 -0.040172468093 -1076.53770253536 -0.001046088280 -1076.53795427819 -0.000251742828 -1076.53797113070 -0.000016852518 -1076.53812333845 -0.000152207744 -1076.53813473493 -0.000011396480 -1076.53813190991 0.000002825016 -1076.53813561231 -0.000003702396 -1076.53813572847 -0.000000116165 -1076.53813573479 -0.000000006316 -1076.53813573539 -0.000000000598 -1076.53813573545 -0.000000000062 -1076.53813573548 -0.000000000027 -1076.53813574 18 1.070911016119e+03 -7.139117544040e+03 2.672935971362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.25D+02 8.36D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.21D+02 1.60D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.07D-01 4.97D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.28D-04 7.43D-04. 89 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 3.63D-08 1.84D-05. 3 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 5.32D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.25D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 743 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.131 -16.748 248.781 -14.971 -0.026 233.962 481.122 -43.265 410.848 -45.180 -3.007 474.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11569.800S Thu May 4 19:40:00 2017 -18.74297 -14.04787 -13.98044 -9.99901 -9.94950 -9.94592 -9.93084 -9.92236 -9.91355 -9.91198 -9.91191 -9.91135 -9.91083 -9.91077 -9.91068 -9.91042 -9.91021 -9.91019 -9.90993 -9.90791 -9.90596 -9.89595 -9.89192 -9.88639 -9.88541 -9.88469 -0.95713 -0.88674 -0.83368 -0.78903 -0.77572 -0.74925 -0.71651 -0.70648 -0.67939 -0.67790 -0.67255 -0.66980 -0.64962 -0.63903 -0.59256 -0.57682 -0.55975 -0.55397 -0.55070 -0.53570 -0.53353 -0.51762 -0.50435 -0.48416 -0.47221 -0.45625 -0.45031 -0.43739 -0.42414 -0.41410 -0.40863 -0.40771 -0.40419 -0.40209 -0.39333 -0.38705 -0.38644 -0.38166 -0.37734 -0.37284 -0.37021 -0.36124 -0.35557 -0.35150 -0.35138 -0.33793 -0.33368 -0.32876 -0.32622 -0.32176 -0.31831 -0.31611 -0.31049 -0.30366 -0.30003 -0.29556 -0.29476 -0.28576 -0.27496 -0.26660 -0.26539 -0.26313 -0.23101 -0.22808 -0.22541 -0.20938 -0.19120 -0.15657 -0.05074 -0.04412 -0.04251 -0.03958 -0.01199 0.06774 0.07341 0.07852 0.08509 0.09262 0.09392 0.09822 0.10138 0.10511 0.10910 0.11003 0.11700 0.11822 0.12173 0.12611 0.12943 0.13156 0.13449 0.13574 0.14086 0.14207 0.15066 0.15408 0.15692 0.16206 0.16435 0.16517 0.17008 0.17333 0.17807 0.18033 0.18870 0.19142 0.19407 0.19550 0.19903 0.20592 0.20667 0.20973 0.21500 0.21888 0.22154 0.22498 0.23203 0.23419 0.23828 0.24447 0.24839 0.25205 0.25590 0.26149 0.26343 0.26762 0.27626 0.27762 0.28658 0.28918 0.29650 0.29867 0.30349 0.30930 0.31088 0.31754 0.32167 0.33138 0.33370 0.34109 0.34719 0.34753 0.35257 0.35567 0.35671 0.35746 0.36542 0.37092 0.37658 0.38336 0.38408 0.38651 0.38755 0.39196 0.39861 0.40066 0.40449 0.41254 0.41684 0.42252 0.42660 0.42944 0.43290 0.43378 0.43881 0.44289 0.45862 0.46155 0.46327 0.47151 0.48160 0.48361 0.49097 0.49381 0.50221 0.50674 0.50852 0.51370 0.52459 0.53320 0.53860 0.54975 0.55706 0.57021 0.57558 0.60039 0.60347 0.60426 0.61871 0.62407 0.62788 0.64084 0.65115 0.66134 0.66914 0.67490 0.69783 0.71380 0.71941 0.72950 0.73662 0.75982 0.78203 0.80476 0.83058 0.83782 0.85009 0.85432 0.86191 0.88020 0.88973 0.90364 0.91297 0.91865 0.92826 0.94572 0.94818 0.95469 0.96163 0.97162 0.98282 0.99347 1.00193 1.01085 1.01357 1.01696 1.02545 1.04035 1.04874 1.06147 1.08265 1.09545 1.10906 1.11891 1.12066 1.12569 1.12979 1.14236 1.15237 1.15735 1.16495 1.17107 1.17436 1.19582 1.20315 1.21541 1.22169 1.23608 1.25804 1.28226 1.29518 1.30067 1.33260 1.35730 1.37548 1.39414 1.42265 1.43949 1.48486 1.49535 1.51323 1.58712 1.61979 1.77262 22.30445 22.33409 22.47616 22.51282 22.52754 22.54348 22.55557 22.59071 22.59363 22.59676 22.61519 22.62171 22.63201 22.65474 22.67303 22.67754 22.67992 22.68520 22.68757 22.71121 22.74679 22.78005 22.80127 31.54688 31.57981 41.58674 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 O 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 H H -0.229095 -0.078564 -0.224579 0.070962 -0.442785 -0.344609 0.303429 0.063010 0.248852 -0.360610 -0.372037 -0.731987 -0.397147 -0.390694 -0.398893 -0.428181 -0.567970 -0.339474 -0.258511 -0.227101 0.510683 -0.450883 -0.352943 -0.217681 -0.232558 -0.244926 0.237209 0.206418 0.202253 0.214567 0.202118 0.172606 0.161130 0.215788 0.244763 0.214829 0.227425 0.205190 0.189539 0.190823 0.205139 0.188119 0.213178 0.239754 0.232064 0.266583 0.255237 0.225806 0.225126 0.232041 0.242171 0.227203 0.227505 0.229709 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 O 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 -0.229095 -0.078564 -0.224579 0.070962 0.000841 0.072211 0.303429 0.063010 0.248852 0.014113 0.004880 -0.044970 -0.002418 0.005268 0.002405 -0.188427 -0.069323 -0.084237 -0.032704 -0.001975 0.510683 -0.218842 -0.110772 0.009521 -0.005053 -0.015217 0.00000 -2.90541220e-01 3.91417971e-02 1.29104387e+00 2.80130724e+02 -1.67478775e+01 2.48780750e+02 -1.49714162e+01 -2.59052292e-02 2.33962404e+02 -13.8099 -9.1676 0.0002 0.0005 0.0008 4.6332 14.8000 16.7979 21.6057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9527 16.3897 21.1004 27.8915 37.1360 52.7386 67.4346 90.7759 112.8446 133.1811 163.4709 175.1674 183.9545 213.2992 220.1520 228.9871 236.9550 246.3357 267.1133 288.6106 312.4763 327.0166 355.8963 364.4189 381.5077 403.9109 407.9072 445.3527 451.2476 459.2973 477.0025 479.0478 543.8566 555.0473 562.1611 590.7830 613.1369 621.3175 645.4731 692.6851 704.0542 717.0419 742.1487 745.2096 756.7559 760.8400 767.0510 801.2867 803.7581 826.7175 852.5259 853.8493 854.6828 860.1002 864.4104 904.8185 915.6253 934.2775 939.1887 958.1328 976.1388 977.4361 984.2350 990.5610 994.2313 999.4861 1015.2250 1016.9963 1026.3048 1028.0441 1046.3235 1058.1784 1076.5879 1081.1240 1087.2181 1103.2791 1110.7646 1116.4909 1122.6472 1146.3544 1151.7748 1157.2786 1169.4067 1172.5963 1176.8680 1187.3915 1201.3754 1209.6656 1232.5359 1258.4580 1264.8763 1266.0064 1277.4437 1291.2722 1292.5542 1302.9819 1310.8071 1330.6479 1331.8967 1334.6917 1339.9775 1344.4270 1350.2603 1362.8699 1368.9928 1380.9728 1388.9618 1392.5422 1408.6342 1442.6406 1450.3039 1451.1584 1451.7035 1459.7868 1461.5300 1461.7524 1465.6216 1468.6490 1473.7270 1475.5986 1482.9248 1484.7986 1485.4813 1595.9791 1600.4848 1615.4752 1619.8538 1645.9234 2811.1731 2822.6902 2858.4078 2966.1010 2978.0252 2983.0333 2985.3436 2985.4317 2996.9039 3012.5805 3024.2062 3028.1007 3031.2362 3035.1185 3045.4937 3054.7077 3064.7106 3083.3436 3091.5481 3111.7546 3124.3689 3125.5881 3136.1486 3137.8621 3148.6206 3154.7813 3164.3261 3168.5528 4.5396 4.2245 3.8605 3.1806 4.6099 4.4690 3.9225 4.0729 4.9398 3.7317 3.8293 3.5426 2.4429 1.7776 3.3366 1.9392 1.6397 2.1855 4.2191 2.5057 2.2614 4.6437 3.5363 4.0466 1.9129 2.8065 2.9190 2.9236 2.9453 3.2278 3.4775 6.1990 4.4020 2.1987 4.1457 3.3330 5.2696 4.5836 4.4064 5.6605 1.9759 3.2640 1.8747 2.7943 1.3036 3.5234 2.8838 3.6911 1.4908 2.0657 1.4151 1.2864 2.6674 2.5321 1.3973 2.2322 1.4876 1.4394 1.8881 1.3035 1.3123 1.3892 2.8441 6.2103 1.5996 1.9183 1.7484 2.5305 2.2075 2.7328 2.2907 2.2680 1.8005 2.3231 1.6530 2.3875 2.6915 2.0711 2.2113 1.4936 1.6076 2.4123 1.2427 1.0558 1.4666 1.1125 1.6901 2.8231 2.3333 1.3336 1.3196 1.2679 1.5335 1.3604 1.3968 1.6481 1.3845 1.3247 2.6984 1.5920 1.4209 1.4527 1.4458 1.8235 1.3848 1.2534 4.1600 1.3787 4.0107 2.0821 1.1202 1.0940 1.8590 1.0873 1.0868 1.3187 1.0888 1.1275 1.1458 1.0932 1.5309 1.5137 2.1604 6.2326 7.3253 6.1017 7.5307 9.9588 1.0714 1.0704 1.0691 1.0625 1.0587 1.0343 1.0606 1.0621 1.0617 1.0871 1.0868 1.0893 1.1021 1.0936 1.1033 1.1035 1.1020 1.1004 1.1008 1.0880 1.0868 1.0857 1.0895 1.0910 1.0956 1.0943 1.1014 1.0992 0.0004 0.0007 0.0010 0.0015 0.0037 0.0073 0.0105 0.0198 0.0371 0.0390 0.0603 0.0640 0.0487 0.0477 0.0953 0.0599 0.0542 0.0781 0.1774 0.1230 0.1301 0.2926 0.2639 0.3166 0.1640 0.2698 0.2862 0.3416 0.3534 0.4012 0.4662 0.8382 0.7671 0.3991 0.7719 0.6854 1.1672 1.0425 1.0817 1.6002 0.5771 0.9888 0.6084 0.9143 0.4399 1.2017 0.9997 1.3963 0.5675 0.8318 0.6060 0.5526 1.1480 1.1036 0.6151 1.0767 0.7348 0.7403 0.9813 0.7050 0.7367 0.7820 1.6232 3.5903 0.9316 1.1290 1.0617 1.5421 1.3700 1.7017 1.4776 1.4962 1.2295 1.5998 1.1512 1.7123 1.9565 1.5211 1.6420 1.1565 1.2565 1.9035 1.0013 0.8554 1.1968 0.9241 1.4372 2.4339 2.0884 1.2444 1.2439 1.1973 1.4744 1.3365 1.3750 1.6486 1.4016 1.3820 2.8203 1.6709 1.5032 1.5470 1.5531 1.9955 1.5292 1.4084 4.7285 1.5752 4.6888 2.5531 1.3883 1.3574 2.3083 1.3652 1.3678 1.6601 1.3779 1.4329 1.4662 1.4024 1.9835 1.9661 2.8087 9.3535 11.0556 9.3821 11.6423 15.8955 4.9884 5.0249 5.1464 5.5077 5.5320 5.4229 5.5692 5.5773 5.6182 5.8129 5.8561 5.8851 5.9661 5.9355 6.0293 6.0670 6.0984 6.1637 6.1990 6.2070 6.2505 6.2492 6.3134 6.3290 6.3993 6.4169 6.4977 6.5023 0.0181 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