Gaussian 09 GINC-KIMIK2032 CBGUSER 000251890 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14715.inp" -scrdir="/scratch/" chk=000251890.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251890 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 26 27 27 27 15 23 20 25 27 8 14 17 7 18 20 7 8 12 13 9 28 11 29 10 15 30 11 16 31 32 33 14 34 35 18 21 36 37 19 38 17 22 39 40 24 20 41 42 25 43 23 44 45 46 26 47 26 48 49 50 51 1.4457 1.4428 1.2165 1.3803 1.4466 1.5073 1.5029 1.4951 1.5109 1.4387 1.4159 1.5696 1.5626 1.5514 1.5142 1.5435 1.1204 1.5328 1.1205 1.5381 1.5418 1.1268 1.545 1.5142 1.1173 1.1064 1.106 1.5376 1.1029 1.1057 1.4187 1.3882 1.1112 1.1069 1.5417 1.1111 1.5133 1.338 1.1115 1.1176 1.397 1.5158 1.1212 1.1098 1.4066 1.084 1.4972 1.0897 1.1049 1.109 1.3944 1.0946 1.4093 1.0889 1.0935 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 15 25 8 8 14 7 7 18 7 7 7 8 8 12 5 5 5 6 6 9 4 4 4 6 6 11 7 7 7 10 10 15 9 9 9 11 11 16 8 8 8 10 10 32 6 6 6 14 14 34 6 6 18 4 4 4 12 12 36 1 1 1 9 9 19 10 10 17 4 4 4 16 16 39 5 5 13 15 15 15 20 20 41 2 2 5 13 13 25 16 16 23 1 1 1 22 22 45 18 18 26 3 3 21 24 24 25 3 3 3 49 49 50 1 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 23 27 14 17 17 18 20 20 8 12 13 12 13 13 6 9 28 9 28 28 6 11 29 11 29 29 10 15 30 15 30 30 11 16 31 16 31 31 10 32 33 32 33 33 14 34 35 34 35 35 18 21 21 12 36 37 36 37 37 9 19 38 19 38 38 17 22 22 16 39 40 39 40 40 13 24 24 20 41 42 41 42 42 5 19 19 25 43 43 23 44 44 22 45 46 45 46 46 26 47 47 21 26 26 25 48 48 49 50 51 50 51 51 116.4403 117.9101 107.1493 113.2448 112.8125 108.1734 118.9939 123.602 115.0645 109.9803 102.9425 103.0974 116.0591 109.7486 105.361 106.1726 108.9184 116.3011 110.6117 109.1226 107.2023 110.9893 105.5716 114.2283 108.6914 109.7614 110.9342 107.8583 108.7395 117.1094 105.9925 105.8345 105.2439 113.5145 109.5242 110.3166 109.8148 108.3773 108.6108 110.3175 110.2657 111.0024 111.0996 105.5348 106.3178 111.8421 110.379 112.1345 110.7946 105.4526 110.4752 129.0569 120.3882 108.4877 106.3641 112.6405 111.1533 111.194 106.9147 113.4771 100.9943 108.2277 111.5487 110.6259 111.6093 115.1989 123.4979 121.3 114.7216 109.161 106.3019 111.6762 109.097 105.3274 110.3241 127.7632 121.9119 116.6174 107.964 110.53 108.2466 108.3767 104.3895 121.2355 122.5919 116.0818 117.2742 120.8122 121.9126 124.1168 121.2943 114.5567 111.0393 110.4591 101.0302 112.3772 112.0591 109.3162 118.0605 120.4097 121.5286 125.0362 112.3328 122.631 119.7314 120.9966 119.2719 110.4145 110.4291 101.7116 112.0138 110.9225 110.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 23 23 23 15 15 15 27 27 25 25 25 14 14 14 17 17 17 8 8 8 17 17 17 8 8 8 14 14 14 18 18 18 20 20 20 7 7 20 20 7 7 18 18 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 5 5 5 6 6 6 28 28 28 4 4 4 6 6 6 29 29 29 7 7 7 15 15 15 30 30 30 7 7 7 10 10 10 30 30 30 9 9 9 16 16 16 31 31 31 9 9 11 11 31 31 6 6 6 34 34 34 35 35 35 6 6 21 21 6 6 18 18 1 1 1 9 9 9 38 38 38 10 10 10 22 22 22 10 10 17 17 5 5 13 13 15 15 41 41 42 42 13 13 43 43 16 16 16 44 44 44 18 18 47 47 3 3 21 21 1 1 1 1 1 1 3 3 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 15 15 15 23 23 23 25 25 27 27 27 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 24 24 24 24 20 20 20 20 20 20 25 25 25 25 23 23 23 23 23 23 26 26 26 26 26 26 26 26 9 19 38 22 45 46 21 26 49 50 51 6 11 29 6 11 29 12 36 37 12 36 37 16 39 40 16 39 40 6 9 28 6 9 28 13 24 13 24 2 19 2 19 5 9 28 5 9 28 5 9 28 4 11 29 4 11 29 4 11 29 14 34 35 14 34 35 14 34 35 18 21 18 21 18 21 10 15 30 10 15 30 10 15 30 10 32 33 10 32 33 10 32 33 11 16 31 11 16 31 11 16 31 1 19 38 1 19 38 1 19 38 8 32 33 8 32 33 8 32 33 17 22 17 22 17 22 4 36 37 4 36 37 4 36 37 5 24 5 24 25 43 25 43 20 41 42 20 41 42 20 41 42 4 39 40 4 39 40 23 44 23 44 26 47 26 47 2 5 2 5 2 5 3 26 3 26 1 45 46 1 45 46 25 48 25 48 24 48 24 48 -69.8091 170.6985 53.3785 84.9817 -40.3886 -156.0097 -0.7603 179.1854 62.5211 -61.9104 -179.685 -21.1009 -146.4739 94.6549 103.9391 -21.4339 -140.3051 5.3375 -114.3155 128.8753 -119.9633 120.3837 3.5745 -34.7637 -160.9529 85.8945 87.1616 -39.0277 -152.1803 15.1629 -108.762 133.8533 163.1419 39.2169 -78.1678 -7.9844 172.3241 -154.1482 26.1604 -170.1083 13.2711 -27.3264 156.053 -143.3303 -26.0732 99.1179 100.8064 -141.9365 -16.7454 -16.0954 101.1618 -133.6471 -91.6175 31.7843 154.7169 28.1252 151.527 -85.5405 148.1218 -88.4764 34.4561 98.8077 -23.8967 -140.9689 -24.3811 -147.0855 95.8423 -148.6268 88.6688 -28.4034 12.0403 -171.2505 138.6422 -44.6487 -105.0258 71.6833 160.6952 -69.822 44.5099 43.8871 173.37 -72.2981 -82.0564 47.4264 161.7583 66.1395 -55.728 -171.9052 -55.1932 -177.0608 66.762 -177.5431 60.5893 -55.5879 -65.6444 55.0884 176.3596 169.9741 -69.2931 51.9781 52.2251 172.9579 -65.7709 -65.9784 47.2915 172.1605 59.9413 173.2113 -61.9198 177.7758 -68.9542 55.9147 71.6271 -166.9242 -49.8184 -51.1833 70.2654 -172.6288 -170.573 -49.1243 67.9814 -121.8355 58.8136 -4.005 176.6441 116.253 -63.098 12.4824 129.0922 -111.9192 135.0023 -108.3879 10.6007 -107.4716 9.1382 128.1268 -3.01 176.7026 179.9521 -0.3353 -176.5639 3.0851 -0.1382 179.5108 125.8172 3.7674 -109.8347 4.9502 -117.0995 129.2984 -119.368 118.5822 4.9801 49.2827 174.1608 -69.8229 -131.3507 -6.4726 109.5437 -3.0181 179.158 177.6692 -0.1547 -179.9117 -0.3128 0.4291 -179.972 146.1765 -37.2532 -91.9217 84.6485 20.7378 -162.6919 -179.5408 0.5187 0.8143 -179.1261 -60.7592 63.5297 -172.9106 117.1964 -118.5147 5.045 -0.0547 179.9504 -179.6489 0.3562 179.6243 -0.3808 -0.4285 179.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19704 LenP2D= 62544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.63D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00533 0.00803 0.00997 0.01076 0.01111 0.01239 0.01270 0.01364 0.01403 0.01564 0.01624 0.01720 0.01924 0.01955 0.02011 0.02035 0.02076 0.02127 0.02141 0.02149 0.02159 0.02396 0.02424 0.02504 0.02861 0.03276 0.03541 0.03607 0.03884 0.04012 0.04160 0.04252 0.04550 0.04672 0.04764 0.04846 0.05097 0.05229 0.05372 0.05487 0.05606 0.05798 0.05923 0.06041 0.06125 0.06497 0.06693 0.06717 0.06968 0.07243 0.07469 0.07531 0.07731 0.08114 0.08174 0.08814 0.09094 0.09708 0.09731 0.09897 0.09939 0.10126 0.10344 0.10589 0.10925 0.11913 0.12208 0.12495 0.13115 0.14481 0.15476 0.15907 0.15990 0.16000 0.16003 0.16008 0.16032 0.16388 0.16867 0.18219 0.19013 0.19833 0.21613 0.22296 0.22689 0.22948 0.23583 0.23750 0.24245 0.24728 0.25027 0.25180 0.25214 0.25714 0.26111 0.26402 0.26582 0.26726 0.27645 0.27883 0.29329 0.29484 0.29816 0.30369 0.30765 0.30945 0.31014 0.31459 0.31562 0.31578 0.31667 0.31844 0.31929 0.32217 0.32474 0.32483 0.32501 0.32584 0.32749 0.32949 0.33017 0.33074 0.33198 0.33311 0.33403 0.33888 0.34300 0.34367 0.34408 0.34844 0.34943 0.35526 0.36846 0.37073 0.37916 0.38858 0.39494 0.40762 0.42110 0.43189 0.45187 0.45962 0.47773 0.49471 0.55267 0.87912 RFO step: Lambda=-3.67672658D-07. 1 2 3 0.00120245 0.00000113 0.00000000 0.00001483 0.00001481 0.00001481 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 A106 A107 A108 A109 A110 A111 A112 A113 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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2.79072 2.80279 2.39998 2.66007 2.76351 2.85766 2.82686 2.82362 2.83965 2.69743 2.63261 2.97339 2.96612 2.95367 2.87705 2.92850 2.09123 2.91474 2.09587 2.93751 2.93594 2.10185 2.93181 2.90620 2.10027 2.08831 2.09005 2.91416 2.08525 2.08929 2.67470 2.66062 2.08931 2.10625 2.95015 2.10288 2.88210 2.57103 2.08696 2.09206 2.67095 2.89914 2.09368 2.08034 2.68360 2.06837 2.86258 2.07561 2.10421 2.08320 2.66292 2.06221 2.68167 2.06758 2.09415 2.09397 2.07866 1.99938 2.05004 1.90336 1.99367 1.99149 1.91633 2.08722 2.21063 1.98349 1.93130 1.79511 1.75390 2.04650 1.95866 1.83027 1.83866 1.91555 2.05788 1.92479 1.89102 1.84073 1.93795 1.90557 1.99302 1.87843 1.90528 1.97869 1.87442 1.85587 2.07986 1.82777 1.82816 1.84726 2.02069 1.87605 1.90966 1.91259 1.89547 1.89870 1.91482 1.91004 1.94530 1.92961 1.86509 1.80424 1.96073 1.90475 1.97440 1.93383 1.88498 1.92991 2.24634 2.10488 1.82364 1.93856 1.94211 1.95805 1.92365 1.87877 2.00243 1.81142 1.89057 1.93560 1.89142 1.93131 1.99609 2.14141 2.14313 1.93252 1.88885 1.89933 1.93779 1.94111 1.86196 1.91670 2.24720 2.11908 2.03572 1.84764 1.94984 1.89155 1.86560 1.86630 2.14670 2.14026 1.99614 2.06571 2.09950 2.11797 2.14509 2.08541 2.05131 1.95733 1.90184 1.82680 1.94533 1.93745 1.89029 2.05907 2.09944 2.12461 2.16964 2.00769 2.10584 2.11173 2.10891 2.06254 1.94539 1.94484 1.83664 1.91061 1.91246 1.91248 -1.15531 3.01320 0.96004 1.51260 -0.64962 -2.66853 -0.00252 3.13447 1.06906 -1.07108 3.14072 -0.18653 -2.35409 1.82755 2.06484 -0.10272 -2.20427 -0.26915 -2.38393 1.80645 -2.52172 1.64668 -0.44612 -0.85843 -2.98602 1.28019 1.34783 -0.77976 -2.79674 0.21371 -1.96972 2.28106 2.99031 0.80687 -1.22553 -0.08719 3.03281 -2.83148 0.28853 -3.00495 0.15086 -0.29533 2.86048 -2.47700 -0.43890 1.74509 1.84831 -2.39677 -0.21278 -0.24677 1.79133 -2.30786 -1.51024 0.62223 2.74030 0.55291 2.68538 -1.47974 2.68005 -1.47067 0.64740 1.38565 -0.74867 -2.83875 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0.00263 -0.00109 -0.00114 -0.00085 -0.00165 -0.00169 -0.00141 -0.00006 0.00016 0.00057 0.00078 -0.00035 -0.00064 -0.00006 -0.00035 -0.00288 -0.00316 -0.00370 -0.00398 -0.00273 -0.00301 -0.00011 0.00004 0.00004 0.00019 -0.00054 -0.00045 -0.00059 -0.00076 -0.00067 -0.00082 0.00002 0.00000 0.00031 0.00029 0.00012 0.00014 -0.00001 0.00000 2.79081 2.80261 2.40017 2.66020 2.76344 2.85841 2.82740 2.82428 2.83966 2.69748 2.63263 2.97313 2.96585 2.95379 2.87752 2.92866 2.09120 2.91468 2.09576 2.93728 2.93591 2.10191 2.93167 2.90625 2.10025 2.08825 2.09007 2.91457 2.08526 2.08917 2.67462 2.66064 2.08922 2.10638 2.95027 2.10285 2.88187 2.57103 2.08696 2.09200 2.67091 2.89907 2.09363 2.08022 2.68359 2.06838 2.86254 2.07563 2.10423 2.08319 2.66290 2.06219 2.68163 2.06760 2.09420 2.09400 2.07864 1.99937 2.04983 1.90305 1.99348 1.99122 1.91622 2.08694 2.21047 1.98386 1.93131 1.79495 1.75433 2.04579 1.95875 1.83045 1.83847 1.91568 2.05764 1.92452 1.89142 1.84096 1.93810 1.90520 1.99298 1.87824 1.90547 1.97878 1.87473 1.85560 2.07987 1.82765 1.82806 1.84739 2.02039 1.87586 1.90983 1.91271 1.89553 1.89872 1.91477 1.91007 1.94521 1.92956 1.86523 1.80448 1.96024 1.90510 1.97407 1.93385 1.88521 1.92989 2.24628 2.10496 1.82412 1.93801 1.94210 1.95791 1.92351 1.87911 2.00286 1.81112 1.89057 1.93540 1.89144 1.93137 1.99638 2.14121 2.14308 1.93330 1.88842 1.89875 1.93775 1.94106 1.86222 1.91673 2.24717 2.11909 2.03501 1.84733 1.94991 1.89163 1.86593 1.86696 2.14667 2.14046 1.99596 2.06562 2.09952 2.11804 2.14503 2.08527 2.05150 1.95735 1.90194 1.82686 1.94526 1.93738 1.89026 2.05900 2.09959 2.12452 2.16972 2.00762 2.10584 2.11181 2.10878 2.06260 1.94539 1.94491 1.83664 1.91048 1.91251 1.91250 -1.15428 3.01444 0.96137 1.51224 -0.64998 -2.66893 -0.00269 3.13415 1.06894 -1.07108 3.14065 -0.18737 -2.35511 1.82643 2.06322 -0.10452 -2.20617 -0.26760 -2.38221 1.80811 -2.51944 1.64914 -0.44373 -0.85635 -2.98410 1.28233 1.34906 -0.77869 -2.79545 0.21411 -1.96905 2.28131 2.98933 0.80618 -1.22666 -0.08754 3.03273 -2.83030 0.28997 -3.00323 0.15286 -0.29523 2.86086 -2.47647 -0.43861 1.74550 1.84809 -2.39724 -0.21313 -0.24701 1.79084 -2.30823 -1.51081 0.62198 2.74012 0.55277 2.68557 -1.47948 2.67995 -1.47044 0.64770 1.38745 -0.74636 -2.83664 -0.71423 -2.84804 1.34486 -2.90173 1.24765 -0.84264 0.20905 -3.00221 2.39883 -0.81243 -1.86700 1.20493 2.70140 -1.24670 0.70276 0.66786 3.00294 -1.33079 -1.53246 0.80262 2.75208 1.04127 -1.09075 -3.13202 -1.03741 3.11376 1.07249 -3.14043 1.01074 -1.03053 -1.02958 1.08906 -3.07252 3.02090 -1.14364 0.97795 0.98572 3.10436 -1.05723 -1.32039 0.72450 2.84763 0.95965 3.00454 -1.15552 2.99462 -1.24368 0.87945 1.21305 -2.95668 -0.88483 -0.97543 1.13802 -3.07331 -3.05215 -0.93870 1.13316 -2.06638 1.00095 0.01845 3.08577 2.10577 -1.11009 0.61932 2.72069 -1.46894 2.74386 -1.43795 0.65561 -1.41962 0.68176 2.77531 -0.08499 3.07609 3.11976 -0.00235 -3.07240 0.06476 -0.00659 3.13056 2.38086 0.27637 -1.74961 0.22170 -1.88278 2.37442 -1.87783 2.30087 0.27489 0.90703 3.00561 -1.20682 -2.16021 -0.06163 2.00913 -0.03900 -3.12255 3.02212 -0.06143 -3.10963 0.01972 0.00845 3.13780 2.44933 -0.70670 -1.75309 1.37405 0.25387 -2.90216 -3.13724 0.00936 0.00884 -3.12775 -1.11310 1.02472 3.13342 1.97150 -2.17386 -0.06516 -0.00564 3.13700 -3.13480 0.00784 -3.14029 0.00029 -0.00325 3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000020 0.006456 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.405410e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 26 27 27 27 15 23 20 25 27 8 14 17 7 18 20 7 8 12 13 9 28 11 29 10 15 30 11 16 31 32 33 14 34 35 18 21 36 37 19 38 17 22 39 40 24 20 41 42 25 43 23 44 45 46 26 47 26 48 49 50 51 1.4768 1.4832 1.27 1.4076 1.4624 1.5122 1.4959 1.4942 1.5027 1.4274 1.3931 1.5734 1.5696 1.563 1.5225 1.5497 1.1066 1.5424 1.1091 1.5545 1.5536 1.1122 1.5514 1.5379 1.1114 1.1051 1.106 1.5421 1.1035 1.1056 1.4154 1.4079 1.1056 1.1146 1.5612 1.1128 1.5251 1.3605 1.1044 1.1071 1.4134 1.5342 1.1079 1.1009 1.4201 1.0945 1.5148 1.0984 1.1135 1.1024 1.4092 1.0913 1.4191 1.0941 1.1082 1.1081 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 15 25 8 8 14 7 7 18 7 7 7 8 8 12 5 5 5 6 6 9 4 4 4 6 6 11 7 7 7 10 10 15 9 9 9 11 11 16 8 8 8 10 10 32 6 6 6 14 14 34 6 6 18 4 4 4 12 12 36 1 1 1 9 9 19 10 10 17 4 4 4 16 16 39 5 5 13 15 15 15 20 20 41 2 2 5 13 13 25 16 16 23 1 1 1 22 22 45 18 18 26 3 3 21 24 24 25 3 3 3 49 49 50 1 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 23 27 14 17 17 18 20 20 8 12 13 12 13 13 6 9 28 9 28 28 6 11 29 11 29 29 10 15 30 15 30 30 11 16 31 16 31 31 10 32 33 32 33 33 14 34 35 34 35 35 18 21 21 12 36 37 36 37 37 9 19 38 19 38 38 17 22 22 16 39 40 39 40 40 13 24 24 20 41 42 41 42 42 5 19 19 25 43 43 23 44 44 22 45 46 45 46 46 26 47 47 21 26 26 25 48 48 49 50 51 50 51 51 114.5562 117.4585 109.0547 114.2289 114.1038 109.7975 119.5886 126.6595 113.6453 110.6552 102.8523 100.4913 117.2557 112.2232 104.8669 105.3476 109.753 117.9077 110.2823 108.3473 105.4663 111.0361 109.1812 114.1919 107.6264 109.1648 113.3709 107.3963 106.3333 119.1673 104.7236 104.746 105.8399 115.777 107.4896 109.4154 109.5832 108.6023 108.7877 109.7109 109.4372 111.4573 110.5586 106.862 103.3753 112.3418 109.134 113.1248 110.8003 108.0017 110.5758 128.7057 120.601 104.4867 111.0711 111.2747 112.1883 110.2172 107.6454 114.7306 103.7866 108.3218 110.9016 108.3706 110.6562 114.3676 122.6937 122.7924 110.7255 108.2231 108.8234 111.0271 111.2174 106.6822 109.8188 128.7552 121.4145 116.638 105.8622 111.7179 108.378 106.8909 106.931 122.9966 122.6277 114.3704 118.3562 120.2925 121.3509 122.9047 119.4852 117.5311 112.1465 108.9673 104.6679 111.4594 111.0075 108.3059 117.976 120.2892 121.7311 124.3113 115.0324 120.6558 120.9934 120.8318 118.1748 111.4627 111.4311 105.2318 109.4701 109.5761 109.5768 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 23 23 23 15 15 15 27 27 25 25 25 14 14 14 17 17 17 8 8 8 17 17 17 8 8 8 14 14 14 18 18 18 20 20 20 7 7 20 20 7 7 18 18 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 5 5 5 6 6 6 28 28 28 4 4 4 6 6 6 29 29 29 7 7 7 15 15 15 30 30 30 7 7 7 10 10 10 30 30 30 9 9 9 16 16 16 31 31 31 9 9 11 11 31 31 6 6 6 34 34 34 35 35 35 6 6 21 21 6 6 18 18 1 1 1 9 9 9 38 38 38 10 10 10 22 22 22 10 10 17 17 5 5 13 13 15 15 41 41 42 42 13 13 43 43 16 16 16 44 44 44 18 18 47 47 3 3 21 1 1 1 1 1 1 3 3 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 15 15 15 23 23 23 25 25 27 27 27 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 24 24 24 24 20 20 20 20 20 20 25 25 25 25 23 23 23 23 23 23 26 26 26 26 26 26 26 9 19 38 22 45 46 21 26 49 50 51 6 11 29 6 11 29 12 36 37 12 36 37 16 39 40 16 39 40 6 9 28 6 9 28 13 24 13 24 2 19 2 19 5 9 28 5 9 28 5 9 28 4 11 29 4 11 29 4 11 29 14 34 35 14 34 35 14 34 35 18 21 18 21 18 21 10 15 30 10 15 30 10 15 30 10 32 33 10 32 33 10 32 33 11 16 31 11 16 31 11 16 31 1 19 38 1 19 38 1 19 38 8 32 33 8 32 33 8 32 33 17 22 17 22 17 22 4 36 37 4 36 37 4 36 37 5 24 5 24 25 43 25 43 20 41 42 20 41 42 20 41 42 4 39 40 4 39 40 23 44 23 44 26 47 26 47 2 5 2 5 2 5 3 26 3 26 1 45 46 1 45 46 25 48 25 48 24 48 24 -66.1946 172.6434 55.0061 86.6656 -37.2204 -152.8957 -0.1444 179.5916 61.2524 -61.3684 179.9499 -10.6874 -134.8791 104.7107 118.3063 -5.8854 -126.2955 -15.4209 -136.5889 103.502 -144.484 94.3481 -25.561 -49.1842 -171.0861 73.3495 77.2247 -44.6771 -160.2416 12.2447 -112.8569 130.6953 171.3319 46.2303 -70.2175 -4.9957 173.7675 -162.2317 16.5315 -172.171 8.6438 -16.9212 163.8936 -141.9218 -25.1473 99.9861 105.9004 -137.3251 -12.1916 -14.1387 102.6358 -132.2308 -86.5302 35.6513 157.0076 31.6793 153.8608 -84.7829 153.5554 -84.2631 37.0932 79.3919 -42.8958 -162.6482 -40.9874 -163.2751 76.9725 -166.3522 71.3601 -48.3923 11.9759 -172.0074 137.4473 -46.536 -106.9747 69.042 154.7969 -71.4335 40.2678 38.281 172.0507 -76.248 -87.7996 45.9701 157.6714 59.6209 -62.5417 -179.489 -59.4569 178.3806 61.4333 -179.9593 57.8782 -59.0691 -58.9935 62.3881 -176.0387 173.1138 -65.5046 56.0686 56.4944 177.876 -60.5508 -75.5985 41.5791 163.2276 55.0131 172.1907 -66.1608 171.6208 -71.2016 50.4469 69.5082 -169.3942 -50.6904 -55.8924 65.2052 -176.091 -174.8647 -53.7671 64.9367 -118.4014 57.3111 1.0443 176.7568 120.6223 -63.6653 35.5807 156.0054 -84.0567 157.3439 -82.2314 37.7065 -81.2099 39.2148 159.1527 -4.8811 176.249 178.7298 -0.1401 -176.0397 3.714 -0.373 179.3808 136.2511 15.6397 -100.4041 12.5532 -108.0582 135.8981 -107.7457 131.6429 15.5991 52.0314 172.2738 -69.0969 -123.6763 -3.4339 115.1953 -2.2314 -178.9179 173.1218 -3.5646 -178.1486 1.1662 0.488 179.8027 140.5016 -40.3099 -100.2327 78.9558 14.7021 -166.1094 -179.7443 0.5337 0.5046 -179.2174 -63.7451 58.7377 179.566 113.0022 -124.515 -3.6867 -0.3242 179.7368 -179.6285 0.4325 -179.9323 0.0083 -0.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307641 0.1712237 0.1260964 -9.99258 -9.96006 -9.95425 -9.94689 -9.94551 -9.94342 -9.93576 -9.93192 -9.92624 -9.92581 -9.92150 -9.91819 -9.91671 -9.91268 -9.90960 -9.90674 -9.90199 -9.90156 -9.89808 -9.89657 -9.89266 -9.89175 -0.97480 -0.96971 -0.95353 -0.87825 -0.85387 -0.78142 -0.76796 -0.75097 -0.73751 -0.70451 -0.68711 -0.68000 -0.66797 -0.65395 -0.64835 -0.62793 -0.60367 -0.57847 -0.57570 -0.56203 -0.54858 -0.52536 -0.51942 -0.50624 -0.49382 -0.47314 -0.46928 -0.46141 -0.45266 -0.44359 -0.43777 -0.43325 -0.42356 -0.41899 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0.41777 0.41974 0.42319 0.42817 0.43424 0.43921 0.44854 0.45418 0.45627 0.46130 0.46788 0.47273 0.48697 0.48915 0.49874 0.50403 0.51096 0.52107 0.53245 0.53888 0.54683 0.55112 0.55728 0.56362 0.56718 0.57357 0.59208 0.59585 0.60941 0.62664 0.62782 0.63422 0.64423 0.66077 0.66896 0.68282 0.69707 0.70377 0.72123 0.73615 0.73806 0.75710 0.77516 0.78450 0.79573 0.80863 0.81663 0.82611 0.83238 0.84658 0.85641 0.86288 0.86478 0.87650 0.88999 0.90381 0.91035 0.92074 0.93771 0.94484 0.96153 0.96584 0.97802 0.98565 0.99617 1.00014 1.00496 1.01784 1.02570 1.03142 1.03921 1.04886 1.07117 1.07414 1.08063 1.08342 1.09353 1.09560 1.11189 1.11582 1.12535 1.13272 1.14137 1.15365 1.16356 1.17520 1.18456 1.18840 1.20681 1.21944 1.23570 1.24987 1.27257 1.28455 1.31356 1.33015 1.36415 1.37587 1.41424 1.44429 1.46165 1.47787 1.49857 1.56293 1.59452 1.65869 1.69631 1.72061 1.81427 1.82572 22.32834 22.40752 22.47722 22.52274 22.53796 22.54442 22.56846 22.57348 22.60687 22.60966 22.63863 22.65360 22.67627 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0.08834 0.04339 0.03031 -0.00335 -0.04713 -0.04156 0.02806 0.00169 0.02959 -0.01855 0.00022 0.02303 -0.00135 -0.01541 -0.02683 -0.04765 0.02826 -0.00173 0.01681 0.04032 -0.07193 0.02029 0.00197 -0.00232 -0.00446 -0.00220 -0.00260 -0.00460 0.00030 -0.00171 -0.00040 -0.00648 -0.01625 0.09962 0.07046 -0.10917 -0.00449 0.38502 0.19280 0.25434 0.18348 0.08972 -0.01022 -0.00654 0.00566 0.21862 -0.22919 0.05603 -0.23268 0.24698 -0.13845 0.21076 -0.16366 0.33503 0.14062 0.40030 -0.72903 0.62297 -0.10223 -0.66388 0.42319 0.42507 0.06734 -0.23493 -0.82598 -0.04197 -0.78132 0.01564 -0.16095 0.14408 0.27150 -0.42840 0.17336 0.02018 -0.00285 0.04307 -0.13373 -0.21695 0.04027 0.06944 -0.00195 0.14458 -0.01243 -0.23833 -0.23210 -0.32134 0.08494 -0.62487 -0.07416 0.14064 -0.00620 0.13487 -0.14907 -0.16388 -0.09649 -0.06313 0.34957 0.66644 0.41655 0.25716 0.03645 -1.12537 -0.05689 -0.50982 0.49984 -0.43359 0.40915 -0.46229 -0.09166 0.05207 -0.19117 -0.07945 0.25360 -0.04631 0.04105 -0.21644 -0.14101 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0.00067 -0.00730 -0.01128 -0.00458 -0.03171 0.00731 0.02932 -0.01165 -0.04955 -0.02949 -0.00304 -0.07712 0.00303 0.00136 -0.00078 -0.00437 -0.00141 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -2.7641 -4.7963 -1.2374 5.6723 -148.2516 -171.0370 -153.0625 -12.6588 1.9693 -2.7279 9.1987 -13.5866 4.3879 -12.6588 1.9693 -2.7279 -13.8405 -27.9178 3.4195 19.9802 -42.8810 -5.6388 -14.7360 -0.6971 -1.8253 14.7563 -6869.1528 -3921.2094 -834.9419 -145.4445 -65.4692 -61.9557 57.7649 -9.2067 53.7101 -1584.8553 -1333.7966 -693.3721 2.5875 -7.1189 11.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3324342 0.1648005 0.1230537 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 22155 NPrTT= 113214 LenC2= 19638 LenP2D= 62273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.78D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.92201744371 -1185.93340734208 -0.011389898374 -1186.17154313073 -0.238135788642 -1186.22253811991 -0.050994989180 -1186.31036876578 -0.087830645876 -1186.31303085674 -0.002662090958 -1186.31380322121 -0.000772364467 -1186.31395248357 -0.000149262366 -1186.31396346363 -0.000010980052 -1186.31418451150 -0.000221047872 -1186.31419411036 -0.000009598863 -1186.31419280550 0.000001304862 -1186.31419437723 -0.000001571726 -1186.31419441903 -0.000000041808 -1186.31419442151 -0.000000002475 -1186.31419442179 -0.000000000276 -1186.31419442186 -0.000000000071 -1186.31419442187 -0.000000000015 -1186.31419442 18 1.181450321529e+03 -8.110454424749e+03 3.069804265688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08746857e+00 -1.88699041e+00 -4.86821834e-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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002323195 0.008669644 0.010163785 0.044986482 0.059567426 -0.008128154 0.012404728 -0.000880447 -0.001867852 -0.007963819 0.011753971 0.007015556 -0.003962819 -0.006967426 -0.010340189 0.000465516 0.004316027 0.004531326 -0.003221825 0.006575026 0.004140231 0.007948941 -0.013410183 -0.001494098 0.003007452 0.005821704 -0.007613218 0.002504983 0.002882008 -0.011488675 -0.001764235 -0.006098399 -0.006763063 0.008006162 -0.001663548 0.008897265 -0.012630924 0.016742777 -0.002158945 0.001118224 -0.017142635 0.003765537 0.003915283 0.004258281 0.003649983 0.007804314 -0.015284057 -0.000163899 -0.003898909 -0.015507886 -0.008645224 -0.013948594 -0.004101373 0.005378117 -0.005828090 0.013330835 -0.000025569 -0.029237732 -0.052534339 0.012758292 0.004672854 -0.002722228 -0.000912073 -0.021313369 0.004208654 0.007298208 -0.012249330 0.003345820 0.007791871 0.001422170 0.016388906 0.001766313 0.006204667 0.007788042 -0.000646228 -0.002744322 0.001452902 -0.000140131 0.012261678 0.007695247 -0.001587004 0.004426552 -0.000729813 -0.008955499 -0.002836711 0.007909597 0.000129365 -0.004031548 -0.001920822 0.007952114 0.003229114 0.001173732 0.002277918 0.000599424 -0.001652482 0.002359006 -0.000243020 0.001618471 0.001528306 -0.000413954 0.001541501 -0.000822410 0.000010542 -0.000568322 -0.002592750 -0.000454923 0.004130307 0.004070799 -0.002589168 -0.000266704 -0.003972695 0.002570005 -0.000630147 -0.002751789 0.003607602 0.002625445 -0.002645919 -0.001340741 0.003064655 0.002234558 0.002958143 -0.005273323 -0.007312257 0.005671663 -0.002917905 0.001843118 0.000841090 -0.007003742 -0.000536125 -0.000027836 -0.006722726 0.003932395 -0.002291272 0.000795095 -0.005537262 -0.002790856 -0.007616429 -0.005617136 -0.000186928 -0.002634970 0.000109773 0.003221129 -0.000239471 -0.000663969 -0.004044613 -0.007151614 -0.005328741 -0.002226817 -0.007569191 0.005627999 0.000706833 -0.008445890 -0.000510962 0.059567426 0.010010451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.33690847957 -1186.33692450674 -0.000016027170 -1186.33692399860 0.000000508137 -1186.33692468269 -0.000000684093 -1186.33692473519 -0.000000052495 -1186.33692474253 -0.000000007347 -1186.33692474377 -0.000000001236 -1186.33692474386 -0.000000000086 -1186.33692474395 -0.000000000089 -1186.33692474 9 1.180534099494e+03 -8.066420387777e+03 3.048175953349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790120 -18.767159 -18.727760 -14.038792 -13.993521 -9.995221 -9.964059 -9.961768 -9.951161 -9.950619 -9.948810 -9.939957 -9.938559 -9.931813 -9.930440 -9.925233 -9.923058 -9.920014 -9.917341 -9.915942 -9.909225 -9.908673 -9.905136 -9.904344 -9.903533 -9.901326 -9.900562 -0.965324 -0.944510 -0.933741 -0.881849 -0.856995 -0.780618 -0.763802 -0.751851 -0.733986 -0.704022 -0.686813 -0.680713 -0.670071 -0.653427 -0.647242 -0.630902 -0.601922 -0.583465 -0.575941 -0.566587 -0.549923 -0.525760 -0.520895 -0.505401 -0.498186 -0.472625 -0.468250 -0.464432 -0.450791 -0.443281 -0.439762 -0.431674 -0.424084 -0.418358 -0.412225 -0.409782 -0.403497 -0.400658 -0.399332 -0.388903 -0.378474 -0.369304 -0.363891 -0.360553 -0.356698 -0.353758 -0.351271 -0.348782 -0.338079 -0.335604 -0.333156 -0.327095 -0.324761 -0.319704 -0.316084 -0.307792 -0.305191 -0.297202 -0.290359 -0.284017 -0.278167 -0.277428 -0.268549 -0.233752 -0.223726 -0.222395 -0.209282 -0.196201 -0.172263 -0.163797 -0.044797 -0.040492 -0.039952 0.003302 0.043858 0.053408 0.062614 0.069185 0.075749 0.078728 0.084415 0.086370 0.090031 0.094913 0.097364 0.098708 0.101196 0.112400 0.118063 0.121574 0.123016 0.125093 0.131866 0.135680 0.141271 0.142614 0.146011 0.151412 0.152893 0.156013 0.161448 0.164847 0.167513 0.174362 0.177071 0.178928 0.183294 0.190511 0.192708 0.195624 0.198409 0.202809 0.205687 0.213113 0.214650 0.218930 0.230037 0.233159 0.241003 0.241349 0.247792 0.251745 0.260953 0.263367 0.267909 0.277485 0.280713 0.284721 0.286357 0.293026 0.294407 0.298067 0.301439 0.304065 0.307155 0.314976 0.316245 0.326792 0.335842 0.337263 0.345518 0.350965 0.353711 0.356964 0.361856 0.371808 0.377362 0.378938 0.385852 0.389118 0.392193 0.399669 0.400979 0.403936 0.405093 0.414307 0.419587 0.421485 0.422851 0.426906 0.439360 0.444021 0.448557 0.458638 0.469311 0.470978 0.475563 0.483459 0.490277 0.491656 0.497317 0.518033 0.524719 0.527498 0.539396 0.544278 0.551740 0.557575 0.561877 0.567534 0.579163 0.596717 0.603001 0.609711 0.613388 0.620145 0.636694 0.647769 0.668499 0.683520 0.699301 0.706610 0.709736 0.735714 0.740500 0.749387 0.776161 0.785604 0.792796 0.800173 0.814244 0.826637 0.829357 0.838325 0.846121 0.852734 0.859254 0.872057 0.879222 0.893687 0.900837 0.925021 0.933309 0.946192 0.953482 0.960784 0.974856 0.977578 0.982116 0.996974 1.002836 1.014345 1.021370 1.034752 1.040525 1.043525 1.055271 1.073203 1.079478 1.084033 1.091087 1.097352 1.104570 1.118459 1.123165 1.135072 1.144791 1.165256 1.172495 1.180069 1.188751 1.199609 1.209937 1.222391 1.241597 1.261565 1.274212 1.278717 1.322910 1.338026 1.356109 1.381201 1.408985 1.430589 1.450600 1.467573 1.486191 1.513177 1.606308 1.641592 1.691566 1.714134 1.807142 1.815037 22.329475 22.400943 22.469340 22.512897 22.535003 22.538015 22.560826 22.572472 22.597828 22.602702 22.638650 22.649082 22.667419 22.679187 22.686353 22.692707 22.704324 22.725855 22.734155 22.738657 22.768527 22.819007 31.556246 31.579601 41.555474 41.564247 41.580151 29.116468 29.117419 29.117368 22.043984 22.048383 15.956981 15.959517 15.956658 15.958316 15.958602 15.956486 15.953337 15.958247 15.956296 15.956936 15.957289 15.957878 15.955689 15.954991 15.951839 15.953144 15.955926 15.954499 15.955685 15.954734 15.954156 15.954630 2.536315 2.317120 2.453794 1.980252 1.657933 1.543404 1.553373 1.520556 1.536672 1.512486 1.608399 1.652726 1.641959 1.570438 1.600599 1.667997 1.520903 1.593997 1.498291 1.546478 1.513907 1.493481 1.418649 1.438458 1.452677 1.526664 1.303705 1.162144 1.243460 1.319964 1.192608 1.309332 1.370275 1.209316 1.150561 1.151775 1.448802 1.235008 1.419423 1.242042 1.292778 1.394721 1.402416 1.185607 1.331313 1.467336 1.525515 1.455319 1.477920 1.369838 1.250392 1.454332 1.394716 1.655472 1.365601 1.393262 1.591480 1.467757 1.501434 1.467765 1.673907 1.997551 1.890725 1.716807 1.213516 1.638503 2.092307 2.386041 1.832627 1.788693 1.533157 1.853972 1.507492 1.933733 1.870536 1.546404 1.484407 1.231829 1.235970 1.340218 1.273421 1.590278 1.558229 1.510846 1.373027 1.449928 1.343669 1.454811 1.601739 1.509138 1.397364 1.439684 1.317879 1.442942 1.312743 1.535049 1.450188 1.406884 1.426212 1.581864 1.525226 1.398589 1.278759 1.454359 1.694157 1.532398 1.524032 1.644589 1.631081 1.513734 1.545978 1.515924 1.461559 1.674693 1.516151 1.515281 1.220153 1.697315 1.422635 1.584881 1.342768 1.787939 1.705479 1.365400 1.750519 1.607509 1.744485 1.666430 1.674792 1.665756 1.763083 2.040641 2.118671 1.621146 1.724103 1.727333 1.659012 1.804796 1.648624 1.831053 2.007287 1.981903 1.630638 1.892268 2.265006 2.089378 1.934259 2.258228 2.009852 1.832468 2.154864 1.937093 1.923004 2.102032 2.182986 2.157285 1.950947 1.883182 1.932903 2.065940 2.309358 2.321039 2.086315 1.992374 1.868992 2.131595 2.091002 2.277133 2.184342 2.113261 2.507940 2.047587 2.157116 2.251697 1.961972 2.132782 2.176684 2.146910 2.192106 2.220553 1.880939 2.211740 2.083110 2.529477 2.389033 2.628270 2.016819 2.321602 2.221999 2.170564 2.272740 2.198013 2.185317 2.069841 2.434566 2.328438 2.259637 2.427036 2.381994 2.626546 2.629273 2.401680 2.521982 2.623435 2.485070 2.727840 2.684250 2.399210 2.797787 2.667010 2.677774 2.763624 2.723023 2.803044 2.748068 2.866492 2.841687 2.863731 2.902574 2.841598 2.880973 2.870106 2.914264 3.000055 2.823937 2.876553 2.565848 2.962374 2.935744 2.796433 2.885329 3.028583 2.791034 2.734243 2.775864 2.955829 2.900933 2.896537 2.852086 2.935879 2.795813 2.946463 2.829897 2.912427 2.942550 2.984057 2.803514 2.924179 3.013138 3.003741 2.961948 2.960680 3.212210 3.401010 3.068622 3.073503 3.326426 3.201944 3.190106 3.930647 4.266742 4.992035 5.336297 5.226466 57.410345 57.411664 57.407590 57.390811 57.404932 57.401779 57.407129 57.406472 57.399175 57.404714 57.410238 57.401167 57.395952 57.402895 57.396148 57.382661 57.402019 57.389700 57.402289 57.394891 57.401268 57.389218 80.072058 80.071283 105.843547 105.841198 105.843584 1.180534099494D+03 PT12064.200S Thu Feb 8 12:26:30 2018 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13236 0.85933 0.94530 0.89962 1.06565 1.20971 1.15556 0.24833 0.38322 0.36129 1.13241 0.85927 0.96827 0.83949 1.22622 1.15032 1.04405 0.33529 0.28661 0.36962 1.13228 0.85938 0.94322 0.89295 1.10574 1.03781 1.30746 0.31127 0.19454 0.47253 1.15949 0.83069 0.83890 0.75545 0.90286 1.18945 0.89272 0.02820 0.37248 0.05170 1.15928 0.83084 0.82343 0.77662 0.94202 0.96133 1.15346 0.11455 0.05018 0.41220 1.17431 0.81366 0.71817 0.60333 0.85968 0.87598 0.86643 -0.05825 -0.06926 -0.05924 1.17438 0.81380 0.72100 0.72084 0.86827 0.79247 0.91965 0.08022 0.03845 0.18412 1.17440 0.81391 0.72504 0.64168 0.87667 0.84431 0.85682 0.17090 0.13719 0.04096 1.17430 0.81393 0.72005 0.60000 0.88105 0.87220 0.87895 0.08545 0.04731 0.06883 1.17426 0.81399 0.71632 0.64838 0.87942 0.87074 0.89774 0.08721 0.04722 0.11254 1.17424 0.81410 0.71964 0.67552 0.87915 0.91200 0.88593 0.13460 0.19679 0.14212 1.17428 0.81402 0.72365 0.66792 0.91219 0.88757 0.87190 0.21993 0.16140 0.14335 1.17431 0.81367 0.74788 0.42390 0.90956 0.90935 0.79897 -0.11476 -0.16357 0.21301 1.17435 0.81416 0.73316 0.62982 0.92107 0.90853 0.79914 0.15676 0.17577 0.08169 1.17444 0.81391 0.74124 0.59174 0.81379 0.89058 0.84440 0.05073 0.05400 0.13734 1.17440 0.81384 0.75820 0.33925 0.88216 0.88748 0.81430 0.00256 -0.13509 -0.08145 1.17431 0.81408 0.72670 0.73330 0.80352 0.89930 0.93946 0.14374 0.16270 0.29153 1.17432 0.81382 0.75846 0.34194 0.84411 0.92301 0.83135 -0.05082 -0.01808 0.19585 1.17421 0.81407 0.72178 0.68139 0.87306 0.90476 0.92261 0.09944 0.16534 0.21385 1.17447 0.81397 0.78982 0.26809 0.92107 0.84484 0.74709 0.06060 0.10695 0.16726 1.17420 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13244 0.85928 0.94840 0.91672 1.04818 1.19706 1.15172 0.25573 0.38531 0.37403 1.13251 0.85920 0.97149 0.86353 1.22936 1.11668 1.03237 0.36717 0.29715 0.38670 1.13233 0.85936 0.94514 0.90301 1.09978 1.02121 1.30780 0.32208 0.19610 0.47598 1.15942 0.83080 0.83011 0.75912 0.91960 1.19588 0.88354 0.06280 0.34869 0.05575 1.15922 0.83090 0.82161 0.75060 0.95391 0.97139 1.15393 0.11916 0.04490 0.41079 1.17433 0.81370 0.71609 0.61598 0.85488 0.86995 0.86601 -0.03793 -0.04572 -0.05228 1.17436 0.81382 0.72167 0.70366 0.86679 0.79106 0.93017 0.06952 0.01751 0.17795 1.17440 0.81395 0.72585 0.62282 0.87158 0.85133 0.85094 0.14162 0.14881 0.03080 1.17431 0.81393 0.71975 0.60835 0.88030 0.86882 0.87579 0.05978 0.06457 0.05494 1.17429 0.81400 0.71589 0.66163 0.87332 0.86073 0.89786 0.08059 0.04207 0.12217 1.17425 0.81410 0.71952 0.68212 0.87893 0.90957 0.88425 0.13097 0.19588 0.14530 1.17430 0.81404 0.72423 0.67283 0.88918 0.90038 0.87128 0.14688 0.19161 0.14940 1.17432 0.81369 0.74588 0.45770 0.90367 0.90665 0.79890 -0.09367 -0.18498 0.21157 1.17434 0.81417 0.73236 0.63962 0.90763 0.90725 0.81280 0.12240 0.21014 0.08677 1.17449 0.81391 0.73908 0.60442 0.79198 0.87948 0.85366 0.04644 0.05814 0.14759 1.17446 0.81390 0.75725 0.36901 0.87850 0.88081 0.79321 -0.00739 -0.13162 -0.02319 1.17430 0.81410 0.72792 0.72667 0.81154 0.90086 0.93245 0.15589 0.15092 0.26073 1.17432 0.81384 0.75829 0.34153 0.84102 0.92571 0.82968 -0.04998 -0.04009 0.19598 1.17423 0.81408 0.72270 0.68306 0.85953 0.91327 0.92172 0.10242 0.17242 0.20756 1.17451 0.81405 0.78599 0.27971 0.90977 0.83518 0.74253 0.07510 0.10768 0.17056 1.17425 0.81396 0.73820 0.57865 0.90006 0.93512 0.81973 0.11507 0.23541 0.28898 1.17440 0.81404 0.74565 0.56590 0.89067 0.87509 0.83682 0.17981 0.11617 0.25210 1.17440 0.81413 0.74444 0.64442 0.84531 0.82432 0.92600 0.12062 0.07703 0.16366 1.17435 0.81402 0.75077 0.55139 0.89155 0.96751 0.76668 -0.00436 0.17608 0.23098 1.17445 0.81396 0.77177 0.32810 0.79008 0.92379 0.81568 0.01407 -0.13900 0.19830 1.17434 0.81408 0.74738 0.57862 0.93773 0.89961 0.78792 0.11631 0.05572 0.24735 1.17435 0.81432 0.74801 0.68576 0.97449 0.69882 0.96244 0.22974 0.06017 0.18795 0.51508 0.20495 0.52116 0.24232 0.51324 0.24074 0.51229 0.25971 0.51497 0.26140 0.51272 0.25037 0.51320 0.23759 0.51444 0.25599 0.51586 0.25460 0.51390 0.28170 0.51732 0.25426 0.51478 0.24352 0.51510 0.25532 0.50082 0.23630 0.50926 0.23764 0.51509 0.23397 0.51574 0.24938 0.51181 0.29971 0.51613 0.26458 0.50665 0.18894 0.51099 0.23649 0.51210 0.27009 0.51209 0.26930 0.51293 0.24099 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.268867 -0.256165 -0.262786 -0.045716 -0.216404 0.224988 -0.266509 -0.232095 -0.120534 -0.242547 -0.534906 -0.534128 0.266277 -0.407491 -0.109197 0.495059 -0.655383 0.209709 -0.570982 0.104925 -0.599429 -0.450640 -0.334325 -0.318977 0.308801 -0.359062 -0.536054 0.279968 0.236513 0.246013 0.227997 0.223636 0.236911 0.249207 0.229566 0.229542 0.204401 0.228419 0.241701 0.229575 0.262876 0.253105 0.250936 0.234877 0.188485 0.219284 0.304405 0.252521 0.217813 0.218608 0.246081 0.00000 -9.55517129e-01 -2.18457497e+00 -4.89088291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4287 -5.5526 -1.2431 6.1867 -150.4365 -171.6296 -153.9918 -11.5203 2.8160 -1.4368 8.2494 -12.9436 4.6942 -11.5203 2.8160 -1.4368 -16.2503 -53.8772 6.2334 20.9435 -51.4605 -9.2043 -12.9187 -0.5372 -6.2660 15.5845 -7190.7732 -3907.4385 -841.0332 -179.4075 -5.8491 -83.8484 43.1195 41.1130 22.6248 -1598.4576 -1406.5904 -692.7257 -16.5527 -2.0405 -0.0782 0 -1186.3369247 5.842E-9 4.911E-5 6.1332298,-9.6232501,3.4900204,-8.5650496,2.0936163,-1.0682585 C01 [X(C22H24N2O3)] -0.9555171 -2.184575 -0.4890883 @ -0.000060206 0.000033892 0.000009687 0.000106931 0.000118940 -0.000057039 0.000069021 -0.000017556 -0.000011439 -0.000010261 -0.000214042 0.000044087 -0.000018435 0.000018524 0.000023810 -0.000163149 -0.000030843 0.000016323 0.000060979 0.000018398 0.000018885 0.000128366 0.000114882 -0.000112269 -0.000037016 -0.000017033 -0.000025488 0.000052787 0.000007371 -0.000030964 -0.000000580 0.000015813 -0.000017023 0.000095607 0.000012644 0.000052549 0.000080830 0.000047126 -0.000071630 -0.000023622 -0.000031494 0.000124297 0.000018843 -0.000087828 -0.000060803 0.000005753 -0.000059706 0.000037398 -0.000174596 0.000077608 -0.000065409 0.000011942 -0.000038707 -0.000009515 -0.000026222 0.000137346 0.000063384 -0.000123578 -0.000156307 -0.000009138 0.000004508 -0.000010935 -0.000003017 -0.000039582 0.000022866 -0.000022841 0.000051975 0.000022579 0.000013661 -0.000001477 0.000011154 0.000019482 -0.000054932 0.000006599 0.000002651 -0.000017208 -0.000032073 0.000003131 0.000002357 0.000039177 0.000012551 0.000024396 -0.000005619 0.000001682 -0.000013111 0.000019334 0.000030691 0.000013352 -0.000002860 -0.000005768 0.000011094 0.000016616 0.000007290 -0.000007173 0.000008826 0.000021305 0.000003790 0.000011084 -0.000002324 -0.000036384 0.000027486 -0.000016745 -0.000029675 0.000009913 0.000015467 0.000021190 -0.000000609 -0.000037838 -0.000011896 0.000018731 0.000009058 0.000012836 -0.000003628 -0.000004306 0.000020302 0.000015735 0.000035055 0.000037233 0.000010374 0.000025743 0.000007696 -0.000060790 -0.000015392 0.000004139 -0.000031118 -0.000012714 -0.000000636 -0.000007456 0.000007687 0.000017822 -0.000013668 0.000016647 -0.000001071 -0.000002672 -0.000009779 0.000000251 -0.000007206 -0.000012048 0.000010258 -0.000003364 -0.000017266 0.000003079 0.000011286 -0.000001936 -0.000015058 -0.000011342 0.000001327 -0.000009998 -0.000011280 0.000012071 -0.000001469 0.000003831 0.000006773 340.2469999999998 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251890 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15545.inp" -scrdir="/scratch/" chk=000251890-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 000251890 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000080 0.020203 0.004865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.007054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.3734545132 318 744 318 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C22H24N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:27,26,24,22,12,14,23,21,11,19,17,16,25,10,13,18,15,8,20,9,7,6,4,5,2,3,1/CRV:2.3,3.3,4.3,8.3,12.3,13.3,15.3,16.3,19.3,25.1/rA:51OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s13;s16;s1s22;s18;s3s21;s24s25;s3;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s21;s22;s23;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3324342 0.1648005 0.1230538 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= 22155 NPrTT= 113214 LenC2= 19638 LenP2D= 62273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.78D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.95781231670 -1185.91673795620 0.041074360506 -1186.17273538009 -0.255997423893 -1186.24878581291 -0.076050432825 -1186.33217320762 -0.083387394704 -1186.33571744279 -0.003544235169 -1186.33655772841 -0.000840285621 -1186.33671912140 -0.000161392995 -1186.33673401827 -0.000014896867 -1186.33687754001 -0.000143521744 -1186.33688947500 -0.000011934989 -1186.33688634856 0.000003126444 -1186.33688992178 -0.000003573223 -1186.33689005322 -0.000000131442 -1186.33689005730 -0.000000004074 -1186.33689005760 -0.000000000299 -1186.33689005773 -0.000000000135 -1186.33689005766 0.000000000073 -1186.33689006 18 1.180534147673e+03 -8.066420418078e+03 3.048175925834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 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= 790000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 5.30D+02 1.08D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.56D+02 2.13D+00. 153 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 6.00D-01 5.33D-02. 153 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 3.49D-04 1.28D-03. 100 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.47D-08 2.75D-05. 8 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.01D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 6.25D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 722 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.464 -11.857 262.260 -11.649 -1.575 165.778 544.454 -35.026 513.981 -45.501 1.851 300.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13605.800S Thu Feb 8 13:23:29 2018 -18.79012 -18.76718 -18.72775 -14.03879 -13.99354 -9.99521 -9.96406 -9.96177 -9.95116 -9.95062 -9.94881 -9.93996 -9.93857 -9.93182 -9.93044 -9.92523 -9.92306 -9.92001 -9.91734 -9.91594 -9.90922 -9.90867 -9.90512 -9.90434 -9.90353 -9.90133 -9.90056 -0.96532 -0.94451 -0.93375 -0.88185 -0.85700 -0.78062 -0.76380 -0.75185 -0.73398 -0.70402 -0.68681 -0.68071 -0.67007 -0.65343 -0.64724 -0.63090 -0.60192 -0.58346 -0.57594 -0.56659 -0.54992 -0.52576 -0.52090 -0.50540 -0.49819 -0.47262 -0.46825 -0.46443 -0.45079 -0.44328 -0.43976 -0.43167 -0.42408 -0.41836 -0.41223 -0.40978 -0.40350 -0.40066 -0.39933 -0.38890 -0.37847 -0.36930 -0.36389 -0.36055 -0.35670 -0.35376 -0.35127 -0.34878 -0.33808 -0.33561 -0.33316 -0.32709 -0.32476 -0.31970 -0.31608 -0.30779 -0.30519 -0.29720 -0.29036 -0.28402 -0.27817 -0.27743 -0.26855 -0.23375 -0.22372 -0.22240 -0.20929 -0.19619 -0.17226 -0.16381 -0.04480 -0.04049 -0.03995 0.00331 0.04385 0.05341 0.06261 0.06918 0.07575 0.07873 0.08441 0.08637 0.09003 0.09492 0.09736 0.09871 0.10120 0.11240 0.11806 0.12157 0.12301 0.12509 0.13186 0.13568 0.14127 0.14261 0.14602 0.15141 0.15290 0.15601 0.16145 0.16485 0.16751 0.17436 0.17707 0.17893 0.18329 0.19051 0.19271 0.19563 0.19841 0.20281 0.20569 0.21311 0.21467 0.21893 0.23003 0.23315 0.24101 0.24135 0.24780 0.25175 0.26095 0.26337 0.26791 0.27749 0.28071 0.28473 0.28636 0.29303 0.29440 0.29807 0.30144 0.30407 0.30716 0.31498 0.31625 0.32679 0.33586 0.33727 0.34551 0.35096 0.35371 0.35696 0.36186 0.37181 0.37734 0.37894 0.38584 0.38911 0.39219 0.39967 0.40098 0.40394 0.40509 0.41431 0.41959 0.42148 0.42285 0.42690 0.43936 0.44402 0.44855 0.45864 0.46930 0.47096 0.47556 0.48346 0.49029 0.49164 0.49731 0.51803 0.52473 0.52751 0.53940 0.54427 0.55173 0.55757 0.56187 0.56752 0.57916 0.59672 0.60302 0.60972 0.61338 0.62014 0.63668 0.64777 0.66850 0.68353 0.69930 0.70662 0.70972 0.73573 0.74050 0.74941 0.77618 0.78560 0.79279 0.80018 0.81424 0.82662 0.82935 0.83833 0.84614 0.85273 0.85926 0.87206 0.87922 0.89367 0.90083 0.92502 0.93331 0.94619 0.95347 0.96079 0.97486 0.97757 0.98212 0.99698 1.00285 1.01434 1.02138 1.03477 1.04053 1.04353 1.05527 1.07321 1.07948 1.08404 1.09109 1.09735 1.10457 1.11846 1.12317 1.13507 1.14480 1.16525 1.17250 1.18006 1.18875 1.19962 1.20994 1.22239 1.24159 1.26158 1.27422 1.27871 1.32291 1.33803 1.35612 1.38119 1.40899 1.43060 1.45060 1.46757 1.48619 1.51317 1.60631 1.64160 1.69156 1.71414 1.80713 1.81505 22.32948 22.40094 22.46935 22.51290 22.53501 22.53801 22.56082 22.57247 22.59783 22.60270 22.63865 22.64909 22.66741 22.67918 22.68635 22.69270 22.70432 22.72586 22.73415 22.73866 22.76853 22.81901 31.55625 31.57958 41.55546 41.56425 41.58016 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.268914 -0.256245 -0.262781 -0.045704 -0.216491 0.224731 -0.266496 -0.232129 -0.120464 -0.242518 -0.535029 -0.534167 0.266403 -0.407389 -0.109082 0.495151 -0.655468 0.209796 -0.570911 0.105156 -0.599385 -0.450736 -0.334282 -0.319062 0.308828 -0.359073 -0.536064 0.279924 0.236532 0.245984 0.228019 0.223673 0.236938 0.249218 0.229561 0.229533 0.204381 0.228372 0.241708 0.229613 0.262830 0.253067 0.250930 0.234858 0.188465 0.219284 0.304407 0.252518 0.217815 0.218609 0.246086 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 O O 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 -0.268914 -0.256245 -0.262781 -0.045704 -0.216491 0.224731 0.013428 0.004403 0.125521 -0.014499 -0.074418 -0.055388 0.266403 0.026525 0.119290 0.495151 -0.184147 0.209796 -0.055015 0.105156 -0.348455 -0.215878 0.073468 -0.014655 0.308828 -0.106554 0.146447 0.00000 -8.65720425e-01 -2.20772566e+00 -5.49173596e-01 3.24464016e+02 -1.18569443e+01 2.62259745e+02 -1.16493276e+01 -1.57546332e+00 1.65778042e+02 -5.4820 -0.0004 0.0006 0.0007 2.6936 8.1632 38.5537 62.5051 80.7573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5303 62.4849 80.7485 90.1190 110.2735 115.0994 135.8153 184.4533 196.1941 213.1872 220.4252 240.8029 249.3225 272.3828 281.4757 290.7164 314.7807 343.4748 352.9497 373.7565 377.7173 394.2296 400.1339 426.6766 442.2348 453.0165 472.0518 481.6706 489.5072 507.9967 514.7928 550.7042 563.2548 603.9226 610.1119 624.6000 631.4927 652.3286 657.1174 669.9932 688.0014 735.0052 748.2437 757.6164 774.5396 795.3856 827.4194 827.6553 840.8772 848.2548 855.6516 883.5429 898.2996 909.8483 930.6502 934.9480 951.6082 964.3297 969.3628 976.6499 983.7689 992.6484 1005.7991 1016.6362 1022.4151 1029.9352 1056.4286 1067.7211 1077.6031 1084.0616 1089.2315 1096.2534 1104.0358 1111.2488 1118.7872 1122.3582 1139.5987 1151.2039 1160.2423 1170.4524 1179.0102 1190.8340 1197.7826 1199.2756 1217.6087 1221.9985 1232.8221 1241.5039 1260.4085 1267.2025 1268.7640 1278.4912 1284.3725 1289.8300 1291.9425 1298.4013 1303.6164 1316.5805 1322.2446 1327.1628 1334.5413 1344.4740 1347.7757 1353.3936 1363.2779 1375.2582 1380.2377 1391.2407 1425.6387 1444.8509 1451.7034 1454.5986 1460.9935 1466.2493 1470.0270 1472.2940 1485.0547 1486.8662 1496.0583 1584.5150 1603.5295 1619.7031 1673.6197 2908.5748 2929.7444 2934.2042 2946.5844 2952.6719 2954.7275 2958.2009 2981.7440 3000.3776 3000.8927 3006.7365 3007.3177 3022.9520 3037.8403 3053.7343 3059.6301 3071.4839 3078.9640 3099.5878 3109.0386 3122.0953 3148.1392 3163.8006 3197.6592 4.5185 3.4869 4.4649 4.2018 5.3763 3.8127 4.1051 3.1135 3.2462 2.6118 2.9550 3.3141 1.8039 4.5348 4.0027 2.9167 3.3069 4.0600 4.4415 4.1180 5.1170 3.4542 4.0332 2.2563 3.0847 3.6443 3.9484 4.9863 4.0804 3.6805 4.3990 3.9487 3.2467 4.5554 4.0903 4.6080 3.3039 3.9226 4.7621 4.7612 4.4249 3.2894 3.8290 4.3514 3.5218 3.6108 1.7251 3.1452 1.4295 1.8301 1.7469 2.9304 3.7656 2.7100 2.2891 2.9509 2.9247 2.6917 1.3258 2.7651 2.8197 4.7956 3.1149 2.2452 2.0024 2.9332 2.9753 2.2426 2.4630 2.6539 2.8225 2.1759 2.0501 1.2613 2.7595 2.8150 2.2636 1.4302 1.6107 1.4930 1.6115 1.8593 1.8235 1.6937 1.2794 1.8036 1.1899 1.4314 2.0032 1.9583 1.5518 1.5736 1.2647 1.4003 1.4307 1.3988 1.2736 1.5713 1.4791 1.4143 1.4594 1.3989 1.3850 1.4550 1.4147 1.7003 2.9578 5.1964 1.6836 1.1003 2.0704 1.0903 1.0865 1.0504 1.2269 1.0889 2.2542 1.0811 1.1000 8.8730 9.4447 7.1856 8.0993 1.0708 1.0702 1.0823 1.0824 1.0340 1.0835 1.0840 1.0650 1.0810 1.0709 1.0684 1.0639 1.0836 1.1037 1.0996 1.1011 1.0930 1.1039 1.0957 1.0925 1.0987 1.0905 1.0903 1.0957 0.0040 0.0080 0.0172 0.0201 0.0385 0.0298 0.0446 0.0624 0.0736 0.0699 0.0846 0.1132 0.0661 0.1982 0.1868 0.1452 0.1931 0.2822 0.3260 0.3389 0.4301 0.3163 0.3805 0.2420 0.3554 0.4406 0.5184 0.6816 0.5761 0.5596 0.6869 0.7056 0.6069 0.9789 0.8971 1.0592 0.7763 0.9835 1.2115 1.2592 1.2341 1.0470 1.2630 1.4716 1.2448 1.3459 0.6959 1.2694 0.5955 0.7759 0.7535 1.3478 1.7903 1.3218 1.1681 1.5198 1.5604 1.4748 0.7340 1.5540 1.6078 2.7841 1.8566 1.3672 1.2333 1.8332 1.9564 1.5063 1.6851 1.8375 1.9730 1.5407 1.4723 0.9177 2.0351 2.0893 1.7320 1.1168 1.2775 1.2051 1.3198 1.5535 1.5413 1.4352 1.1176 1.5869 1.0655 1.2999 1.8750 1.8528 1.4718 1.5155 1.2292 1.3726 1.4069 1.3894 1.2752 1.6048 1.5236 1.4677 1.5314 1.4899 1.4823 1.5702 1.5492 1.8947 3.3199 5.9260 2.0161 1.3533 2.5707 1.3592 1.3664 1.3306 1.5621 1.3907 2.9290 1.4081 1.4506 13.1255 14.3084 11.1066 13.3662 5.3375 5.4122 5.4900 5.5369 5.3115 5.5735 5.5889 5.5789 5.7336 5.6818 5.6906 5.6689 5.8344 6.0010 6.0413 6.0733 6.0751 6.1658 6.2020 6.2222 6.3099 6.3676 6.4303 6.6011 1.0107 2.7041 0.3650 1.9203 3.7464 1.6673 4.1285 3.8159 0.3660 2.6762 3.1257 1.6244 1.6315 0.1807 1.8792 1.6677 4.7408 18.5663 1.0810 2.3205 7.6358 0.5988 3.7334 2.3517 2.3740 8.6181 5.5961 4.0611 14.4374 8.0737 12.4910 3.4366 0.1054 1.6495 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