Gaussian 09 GINC-KIMIK2075 CBGUSER 000115599 EM64L-G09RevD.01 22-Aug-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 312.23689999999976 0 1 AuxInfo=1/0/N:12,25,23,24,17,21,22,16,15,7,8,11,18,9,10,20,5,6,14,13,19,3,4,2,1/E:(3,4)(6,7)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,16.3,21.3,24.1/rA:55OO1NNCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;;s13;s13;s14;s15s16;s1s11;s1s2s13;s14;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20289.inp" -scrdir="/scratch/" chk=000115599.chk nprocshared=4 mem=3GB #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 000115599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 18 19 19 5 6 12 9 10 11 7 9 26 8 10 27 8 28 29 30 31 32 33 34 35 18 36 37 38 39 40 14 15 19 41 16 20 42 17 43 44 17 45 46 47 48 49 50 21 22 23 51 24 52 25 53 25 54 55 1.4216 1.3675 1.2235 1.4738 1.4738 1.4599 1.4722 1.4724 1.4583 1.5349 1.5477 1.0957 1.5349 1.5477 1.0958 1.5319 1.0951 1.0963 1.0963 1.095 1.0988 1.0968 1.0986 1.0953 1.5203 1.098 1.0979 1.0945 1.0955 1.0956 1.5475 1.5334 1.502 1.0961 1.536 1.5128 1.0992 1.5219 1.0973 1.0949 1.519 1.0948 1.0975 1.0936 1.0964 1.0944 1.0969 1.3948 1.3949 1.3949 1.0842 1.3949 1.0856 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 18 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 28 6 6 6 7 7 30 4 4 4 5 5 32 4 4 4 6 6 34 4 4 4 18 18 36 3 3 3 38 38 39 14 14 14 15 15 19 13 13 13 16 16 20 13 13 13 17 17 43 14 14 14 17 17 45 15 15 15 16 16 47 1 1 1 11 11 49 1 1 2 14 14 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 6 12 12 10 11 11 7 9 26 9 26 26 8 10 27 10 27 27 8 28 29 28 29 29 7 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 15 19 41 19 41 41 16 20 42 20 42 42 17 43 44 43 44 44 17 45 46 45 46 46 16 47 48 47 48 48 11 49 50 49 50 50 2 13 13 21 22 22 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 115.8101 101.7622 113.1702 113.1662 112.2255 111.733 111.7223 104.5507 106.0609 112.9486 111.6452 112.2607 109.1762 104.5522 106.0612 112.9188 111.6438 112.2519 109.2124 104.2343 112.7627 110.7953 111.8489 109.5803 107.6164 104.2404 110.7858 112.783 109.5746 111.8531 107.601 112.0149 110.5724 109.0401 109.0286 108.7648 107.2896 112.0006 110.8943 110.3336 109.1583 106.4674 107.8044 110.6723 111.7829 110.1688 110.0281 108.1089 105.9114 114.1224 109.9522 109.9561 107.9348 107.9273 106.6537 105.989 110.6693 113.6538 110.9076 106.3349 109.1726 105.1683 114.1653 110.1924 113.1796 107.9372 106.0957 105.0905 109.5163 113.6904 109.1913 111.6409 107.6471 103.4658 112.604 111.8828 111.4734 109.0565 108.2936 103.0668 112.2489 110.4282 112.356 110.4163 108.2852 108.7451 107.1698 109.4127 111.7384 110.4095 109.2876 126.0528 109.8946 124.0526 119.9928 120.0038 120.0034 120.0037 122.531 117.4313 119.9962 121.9929 117.9996 119.9977 120.0342 119.966 120.0005 120.0325 119.9663 119.9986 119.9994 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 36 36 36 37 37 37 15 15 15 19 19 19 41 41 41 14 14 14 19 19 19 41 41 41 14 14 15 15 41 41 13 13 13 20 20 20 42 42 42 13 13 16 16 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 14 14 22 22 14 14 21 21 20 20 51 51 20 20 52 52 21 21 53 53 22 22 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 19 19 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 49 50 2 13 7 9 26 7 9 26 8 10 27 8 10 27 38 39 40 38 39 40 5 32 33 5 32 33 6 34 35 6 34 35 18 36 37 18 36 37 8 28 29 8 28 29 8 28 29 4 32 33 4 32 33 4 32 33 7 30 31 7 30 31 7 30 31 4 34 35 4 34 35 4 34 35 6 30 31 6 30 31 6 30 31 1 49 50 1 49 50 1 49 50 16 20 42 16 20 42 16 20 42 17 43 44 17 43 44 17 43 44 1 2 1 2 1 2 17 45 46 17 45 46 17 45 46 21 22 21 22 21 22 16 47 48 16 47 48 16 47 48 15 47 48 15 47 48 15 47 48 23 51 23 51 24 52 24 52 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 55 179.9946 59.0498 -59.3382 0.0031 179.9691 43.7944 -74.3234 166.1325 -77.9553 163.9269 44.3828 -43.7799 74.3371 -166.0911 77.9725 -163.9104 -44.3386 57.5674 179.0004 -63.8588 -57.5402 63.8928 -178.9664 -45.5531 76.2763 -165.991 -171.9437 -50.1143 67.6184 45.5579 -76.6579 163.9681 171.9543 49.7385 -69.6355 -171.5586 65.418 -52.0532 61.7767 -61.2467 -178.7179 -26.7886 -148.3102 90.9976 87.4486 -34.073 -154.7652 -149.5752 88.9033 -31.789 60.9462 -61.7636 -178.456 -52.3524 -175.0622 68.2454 -177.0687 60.2216 -56.4709 26.7537 -91.0247 148.2956 -87.4841 154.7375 34.0579 149.4998 31.7214 -88.9583 -60.9613 62.2399 178.3589 52.3387 175.5399 -68.3411 177.0689 -59.73 56.3891 0.0205 118.6293 -122.1359 122.1462 -119.245 -0.0103 -118.5988 0.01 119.2448 179.2652 -62.6409 59.2144 -56.6998 61.3941 -176.7506 58.5275 176.6214 -61.5232 8.0931 132.748 -107.9911 128.4151 -106.93 12.3309 -108.3245 16.3304 135.5913 17.5194 -99.6607 139.8918 -102.6474 140.1724 19.725 138.7772 21.5971 -98.8503 122.7726 -57.2606 -119.8873 60.0795 -3.042 176.9248 -30.6648 -151.1576 86.5915 -155.9377 83.5695 -38.6814 86.9588 -33.534 -155.7849 29.7589 -150.2722 150.0298 -30.0012 -91.7905 88.1784 -36.7269 -157.8466 81.2159 80.6745 -40.4452 -161.3827 -160.4158 78.4646 -42.4729 41.6849 162.7317 -76.2662 162.9432 -76.01 44.9921 -77.536 43.5108 164.5128 179.9892 2.165 0.0203 -177.8039 -179.9807 -1.2303 -0.0118 178.7386 -0.0231 -179.4985 177.9101 -1.5653 0.006 179.6944 -178.7937 0.8947 0.0174 -179.813 179.4931 -0.3373 -0.0088 179.8216 -179.6975 0.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 17456 LenP2D= 52932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.73D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00090 0.00263 0.00439 0.00449 0.00596 0.00725 0.00841 0.00895 0.01101 0.01154 0.01607 0.01709 0.02039 0.02072 0.02142 0.02153 0.02156 0.02156 0.02157 0.02162 0.02167 0.02179 0.02220 0.02430 0.02463 0.03145 0.03616 0.03911 0.03926 0.04230 0.04365 0.04422 0.04481 0.04593 0.04654 0.04788 0.05006 0.05104 0.05189 0.05213 0.05342 0.05402 0.05512 0.05644 0.05655 0.05697 0.05718 0.05773 0.05845 0.05856 0.06158 0.06300 0.06496 0.06850 0.06876 0.06915 0.06943 0.06961 0.06996 0.07280 0.07659 0.08336 0.08460 0.08813 0.08951 0.09085 0.09174 0.09208 0.09791 0.10122 0.10536 0.11246 0.11396 0.12726 0.13017 0.13602 0.15321 0.15647 0.15830 0.15983 0.15987 0.16000 0.16003 0.16017 0.16034 0.16061 0.16253 0.17406 0.18123 0.18550 0.20520 0.21918 0.22001 0.22104 0.22930 0.23533 0.23871 0.24663 0.25538 0.25867 0.25967 0.26069 0.26624 0.26671 0.27841 0.27975 0.28943 0.29187 0.29476 0.29749 0.30339 0.30725 0.31317 0.31781 0.32293 0.33740 0.33827 0.33830 0.33909 0.33926 0.33956 0.33970 0.34008 0.34027 0.34081 0.34096 0.34118 0.34142 0.34163 0.34179 0.34195 0.34206 0.34231 0.34246 0.34255 0.34270 0.34272 0.34297 0.34351 0.34394 0.34956 0.34966 0.35264 0.35276 0.35335 0.35481 0.35754 0.37370 0.37983 0.39321 0.42277 0.42574 0.46094 0.46409 0.46799 0.47872 0.50800 0.92313 RFO step: Lambda=-2.94989074D-08. 1 2 0.00068782 0.00000042 0.00000028 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 2.82220 2.64808 2.36889 2.83601 2.83559 2.79853 2.81070 2.81116 2.79055 2.96853 2.91992 2.08650 2.96825 2.92123 2.08632 2.95569 2.08397 2.08822 2.08837 2.08404 2.11105 2.09214 2.11191 2.08995 2.89892 2.11394 2.08929 2.10963 2.08777 2.08776 2.98030 2.97703 2.87036 2.08327 2.93880 2.89053 2.10022 2.93115 2.08859 2.08570 2.91617 2.08749 2.09363 2.08732 2.09049 2.08589 2.08604 2.68593 2.68459 2.67037 2.07092 2.66973 2.07022 2.67079 2.07168 2.67099 2.07154 2.07080 2.03510 1.74960 1.99013 1.98986 1.95676 1.97012 1.98646 1.84085 1.86531 1.92459 1.94217 1.97850 1.90826 1.84010 1.86779 1.92469 1.94119 1.97809 1.90800 1.80835 1.93928 1.93331 1.94558 1.94802 1.88943 1.80825 1.93107 1.94203 1.94718 1.94748 1.88803 1.92223 1.95831 1.88884 1.88153 1.92229 1.89053 1.92261 1.94952 1.90403 1.88632 1.91217 1.88866 1.93876 1.96641 1.89371 1.90507 1.89038 1.86665 2.00425 1.90295 1.90345 1.88443 1.88457 1.88050 1.84524 1.94601 1.92521 1.93409 1.92318 1.89033 1.81709 2.00650 1.85743 2.02106 1.86299 1.88756 1.84568 1.89917 1.95969 1.92563 1.95590 1.87763 1.80382 1.96255 1.92042 1.96422 1.93076 1.88206 1.80939 1.96300 1.91909 1.97290 1.91665 1.88232 1.85061 1.89583 1.90125 1.97856 1.93875 1.89683 2.14178 1.94539 2.19595 2.11944 2.10533 2.05771 2.11257 2.09422 2.07639 2.11527 2.08949 2.07842 2.10131 2.08785 2.09403 2.09914 2.08935 2.09470 2.08038 2.10156 2.10125 2.87060 0.73856 -1.32482 0.00348 3.13349 0.77800 -1.29054 2.92020 -1.35527 2.85937 0.78693 -0.78014 1.28810 -2.92144 1.35333 -2.86162 -0.78797 0.99215 3.10892 -1.12518 -1.00301 1.11376 -3.12033 -0.86920 1.22680 -2.97145 -3.14044 -1.04444 1.04050 0.86569 -1.23083 2.96523 3.12849 1.03196 -1.05516 -2.70643 1.43307 -0.63034 1.32068 -0.82300 -2.88641 -0.47908 -2.57029 1.61203 1.53735 -0.55386 -2.65472 -2.58639 1.60558 -0.49528 1.10830 -1.03350 -3.09290 -0.89299 -3.03479 1.18900 -3.09186 1.04953 -1.00987 0.48479 -1.60417 2.57958 -1.53365 2.66057 0.56113 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0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00169 0.00166 0.00181 0.00010 0.00003 0.00007 0.00007 -0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00010 0.00000 -0.00001 -0.00005 0.00005 -0.00004 -0.00009 -0.00003 -0.00011 -0.00016 -0.00010 -0.00019 -0.00021 -0.00024 -0.00016 -0.00018 -0.00021 0.00009 0.00012 0.00011 -0.00007 -0.00003 -0.00005 -0.00097 -0.00098 -0.00100 -0.00084 -0.00086 -0.00088 -0.00005 0.00001 -0.00002 -0.00007 -0.00002 -0.00004 0.00002 0.00008 0.00005 0.00011 0.00017 0.00008 0.00017 0.00022 0.00014 0.00014 0.00020 0.00011 -0.00001 -0.00010 -0.00017 -0.00007 -0.00017 -0.00023 -0.00008 -0.00018 -0.00024 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00008 0.00021 -0.00003 0.00001 0.00015 0.00008 0.00012 0.00026 0.00013 0.00023 -0.00004 0.00016 0.00027 -0.00001 0.00025 0.00035 0.00008 0.00059 0.00050 0.00059 0.00056 0.00047 0.00056 0.00047 0.00038 0.00047 -0.00095 -0.00117 -0.00117 -0.00091 -0.00113 -0.00113 -0.00101 -0.00123 -0.00123 -0.00066 -0.00073 -0.00066 -0.00074 -0.00050 -0.00057 -0.00003 0.00001 0.00009 -0.00004 0.00000 0.00008 -0.00007 -0.00003 0.00005 -0.00022 -0.00007 -0.00027 -0.00012 -0.00026 -0.00011 0.00094 0.00113 0.00115 0.00118 0.00137 0.00139 0.00115 0.00134 0.00137 -0.00058 -0.00076 -0.00079 -0.00069 -0.00088 -0.00091 -0.00066 -0.00084 -0.00087 0.00004 -0.00014 -0.00011 -0.00029 -0.00001 0.00005 0.00014 0.00020 0.00000 -0.00004 0.00017 0.00014 -0.00006 -0.00004 -0.00012 -0.00010 0.00008 0.00002 0.00012 0.00005 -0.00005 0.00002 -0.00007 0.00000 2.82196 2.64806 2.36899 2.83595 2.83557 2.79849 2.81078 2.81116 2.79056 2.96865 2.91988 2.08651 2.96836 2.92122 2.08633 2.95568 2.08397 2.08821 2.08835 2.08404 2.11106 2.09213 2.11190 2.08995 2.89890 2.11398 2.08929 2.10966 2.08776 2.08776 2.98031 2.97696 2.87036 2.08329 2.93886 2.89051 2.10023 2.93126 2.08857 2.08570 2.91615 2.08751 2.09361 2.08734 2.09045 2.08590 2.08607 2.68596 2.68461 2.67034 2.07091 2.66973 2.07021 2.67080 2.07168 2.67098 2.07155 2.07080 2.03510 1.74964 1.99015 1.98986 1.95669 1.96998 1.98656 1.84080 1.86530 1.92458 1.94219 1.97846 1.90834 1.84007 1.86788 1.92466 1.94113 1.97808 1.90805 1.80836 1.93923 1.93324 1.94555 1.94807 1.88950 1.80822 1.93109 1.94192 1.94726 1.94741 1.88813 1.92221 1.95826 1.88879 1.88154 1.92236 1.89056 1.92257 1.94951 1.90404 1.88632 1.91220 1.88866 1.93879 1.96643 1.89359 1.90506 1.89040 1.86672 2.00423 1.90295 1.90349 1.88440 1.88454 1.88053 1.84525 1.94599 1.92509 1.93407 1.92332 1.89035 1.81706 2.00656 1.85740 2.02097 1.86301 1.88762 1.84583 1.89927 1.95952 1.92571 1.95572 1.87766 1.80394 1.96240 1.92041 1.96419 1.93081 1.88208 1.80952 1.96285 1.91918 1.97274 1.91674 1.88233 1.85069 1.89589 1.90134 1.97852 1.93877 1.89663 2.14170 1.94554 2.19588 2.11947 2.10533 2.05769 2.11257 2.09413 2.07648 2.11527 2.08949 2.07842 2.10132 2.08783 2.09404 2.09914 2.08932 2.09472 2.08037 2.10155 2.10126 2.87229 0.74022 -1.32302 0.00358 3.13352 0.77807 -1.29047 2.92019 -1.35525 2.85939 0.78687 -0.78019 1.28800 -2.92144 1.35333 -2.86166 -0.78792 0.99211 3.10883 -1.12520 -1.00312 1.11360 -3.12043 -0.86940 1.22658 -2.97169 -3.14060 -1.04462 1.04029 0.86578 -1.23071 2.96534 3.12842 1.03193 -1.05521 -2.70740 1.43209 -0.63134 1.31984 -0.82386 -2.88729 -0.47913 -2.57028 1.61202 1.53728 -0.55388 -2.65477 -2.58637 1.60566 -0.49523 1.10841 -1.03334 -3.09282 -0.89282 -3.03457 1.18914 -3.09172 1.04972 -1.00976 0.48478 -1.60427 2.57941 -1.53372 2.66041 0.56090 2.59141 0.50236 -1.59714 -1.10216 1.03208 3.08639 0.89911 3.03336 -1.19552 3.09655 -1.05239 1.00192 -0.00329 2.07467 -2.09418 2.08355 -2.12168 -0.00734 -2.08428 -0.00632 2.10801 3.11269 -1.09200 1.04949 -0.99179 1.08669 -3.05499 1.03472 3.11321 -1.02848 0.32523 2.55455 -1.63942 2.42848 -1.62539 0.46382 -1.75376 0.47556 2.56477 0.11936 -1.94941 2.25725 -1.99164 2.22277 0.14624 2.19952 0.13075 -1.94579 2.17577 -0.97791 -2.05711 1.07239 0.05453 -3.09915 -0.65190 -2.77460 1.41043 -2.87230 1.28818 -0.80997 1.30871 -0.81399 -2.91215 0.54190 -2.64056 2.66387 -0.51859 -1.53050 1.57022 -0.52295 -2.65979 1.52547 1.52816 -0.60869 -2.70661 -2.66326 1.48308 -0.61484 0.73129 2.86156 -1.31883 2.85278 -1.30013 0.80266 -1.32378 0.80650 2.90928 3.10410 -0.04250 0.00230 3.13889 -3.10362 0.03865 -0.00148 3.14079 -0.00254 3.13911 -3.13918 0.00247 0.00089 -3.14007 -3.14138 0.00085 0.00187 -3.14131 -3.13978 0.00022 -0.00105 -3.14106 3.13990 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000006 0.003916 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.062459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 18 19 19 5 6 12 9 10 11 7 9 26 8 10 27 8 28 29 30 31 32 33 34 35 18 36 37 38 39 40 14 15 19 41 16 20 42 17 43 44 17 45 46 47 48 49 50 21 22 23 51 24 52 25 53 25 54 55 1.4934 1.4013 1.2536 1.5008 1.5005 1.4809 1.4874 1.4876 1.4767 1.5709 1.5452 1.1041 1.5707 1.5458 1.104 1.5641 1.1028 1.105 1.1051 1.1028 1.1171 1.1071 1.1176 1.106 1.534 1.1186 1.1056 1.1164 1.1048 1.1048 1.5771 1.5754 1.5189 1.1024 1.5551 1.5296 1.1114 1.5511 1.1052 1.1037 1.5432 1.1047 1.1079 1.1046 1.1062 1.1038 1.1039 1.4213 1.4206 1.4131 1.0959 1.4128 1.0955 1.4133 1.0963 1.4134 1.0962 1.0958 -DE/DX = -0.0001|-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 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 18 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 28 6 6 6 7 7 30 4 4 4 5 5 32 4 4 4 6 6 34 4 4 4 18 18 36 3 3 3 38 38 39 14 14 14 15 15 19 13 13 13 16 16 20 13 13 13 17 17 43 14 14 14 17 17 45 15 15 15 16 16 47 1 1 1 11 11 49 1 1 2 14 14 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 6 12 12 10 11 11 7 9 26 9 26 26 8 10 27 10 27 27 8 28 29 28 29 29 7 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 15 19 41 19 41 41 16 20 42 20 42 42 17 43 44 43 44 44 17 45 46 45 46 46 16 47 48 47 48 48 11 49 50 49 50 50 2 13 13 21 22 22 23 51 51 24 52 52 25 53 53 25 54 54 24 55 55 116.6028 100.2445 114.0262 114.0103 112.1141 112.8794 113.8157 105.4732 106.8744 110.2711 111.2779 113.3595 109.3351 105.4297 107.0163 110.2769 111.222 113.3365 109.3203 103.6107 111.1125 110.7702 111.4736 111.6132 108.2561 103.6048 110.6423 111.2703 111.5651 111.5825 108.1763 110.1356 112.203 108.2225 107.8036 110.1391 108.3196 110.1573 111.699 109.0927 108.0781 109.5593 108.2121 111.0826 112.6673 108.5018 109.1524 108.3107 106.9509 114.835 109.0307 109.0595 107.97 107.978 107.7449 105.7243 111.4984 110.3063 110.8154 110.1902 108.3082 104.1114 114.9638 106.4232 115.798 106.7415 108.1495 105.7495 108.8145 112.2819 110.3307 112.0645 107.5803 103.3515 112.4456 110.0318 112.5415 110.6246 107.8343 103.6701 112.4717 109.9557 113.0386 109.8158 107.849 106.0324 108.623 108.9335 113.3634 111.082 108.6802 122.7151 111.4625 125.8187 121.4352 120.6268 117.898 121.0412 119.9898 118.9684 121.1962 119.7189 119.0849 120.396 119.6249 119.9792 120.2717 119.7107 120.0176 119.1968 120.4105 120.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 36 36 36 37 37 37 15 15 15 19 19 19 41 41 41 14 14 14 19 19 19 41 41 41 14 14 15 15 41 41 13 13 13 20 20 20 42 42 42 13 13 16 16 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 14 14 22 22 14 14 21 21 20 20 51 51 20 20 52 52 21 21 53 53 22 22 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 18 18 19 19 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 49 50 2 13 7 9 26 7 9 26 8 10 27 8 10 27 38 39 40 38 39 40 5 32 33 5 32 33 6 34 35 6 34 35 18 36 37 18 36 37 8 28 29 8 28 29 8 28 29 4 32 33 4 32 33 4 32 33 7 30 31 7 30 31 7 30 31 4 34 35 4 34 35 4 34 35 6 30 31 6 30 31 6 30 31 1 49 50 1 49 50 1 49 50 16 20 42 16 20 42 16 20 42 17 43 44 17 43 44 17 43 44 1 2 1 2 1 2 17 45 46 17 45 46 17 45 46 21 22 21 22 21 22 16 47 48 16 47 48 16 47 48 15 47 48 15 47 48 15 47 48 23 51 23 51 24 52 24 52 25 53 25 53 25 54 25 54 24 55 24 55 23 55 23 164.4735 42.3165 -75.9069 0.1993 179.5355 44.5764 -73.9426 167.3154 -77.6512 163.8298 45.0878 -44.6986 73.8027 -167.3863 77.5403 -163.9585 -45.1475 56.8459 178.1277 -64.4679 -57.468 63.8139 -178.7817 -49.8017 70.2903 -170.2516 -179.9338 -59.8418 59.6163 49.6005 -70.5215 169.8951 179.2491 59.1271 -60.4563 -155.0672 82.1089 -36.1159 75.6693 -47.1546 -165.3794 -27.4492 -147.2667 92.3627 88.0837 -31.7339 -152.1045 -148.1894 91.9931 -28.3775 63.5008 -59.2154 -177.2102 -51.1645 -173.8807 68.1245 -177.1504 60.1334 -57.8614 27.7766 -91.912 147.799 -87.8718 152.4396 32.1506 148.4817 28.7932 -91.4958 -63.1509 59.1342 176.8361 51.5145 173.7996 -68.4985 177.4198 -60.2951 57.4068 -0.1904 118.8654 -119.9999 119.3804 -121.5639 -0.4291 -119.4251 -0.3694 120.7654 178.3368 -62.5806 60.1338 -56.8349 62.2477 -175.0379 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 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 55 H 1S 2S 1 -1.4305 -0.5038 0.9610 1.7955 -128.8626 -153.1975 -149.8920 1.6170 0.0276 3.5238 15.1214 -9.2134 -5.9080 1.6170 0.0276 3.5238 -5.6955 -29.4158 1.8466 40.5033 -5.9032 -25.9386 -11.9446 -2.9162 19.5559 4.7724 -15332.0392 -2719.5048 -755.8318 -2.2593 -158.0557 -190.2942 -1.8810 -16.4500 12.2083 -3157.8100 -2825.3868 -618.5590 40.1625 30.3774 23.6356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:12,25,23,24,17,21,22,16,15,7,8,11,18,9,10,20,5,6,14,13,19,3,4,2,1/E:(3,4)(6,7)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,16.3,21.3,24.1/rA:55OO1NNCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;;s13;s13;s14;s15s16;s1s11;s1s2s13;s14;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059741 0.0812841 0.0715171 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= 292 292 292 292 292 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 111300 LenC2= 17437 LenP2D= 52704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.33D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 294 294 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1076.21450059379 -1076.27222496212 -0.057724368327 -1076.55259028602 -0.280365323903 -1075.24751680690 1.305073479126 -1076.55114243593 -1.303625629034 -1076.69857066931 -0.147428233379 -1076.69944477670 -0.000874107387 -1076.69989044285 -0.000445666157 -1076.69995068620 -0.000060243345 -1076.69990321485 0.000047471353 -1076.69990800481 -0.000004789962 -1076.69990605071 0.000001954095 -1076.69990894972 -0.000002899004 -1076.69990906981 -0.000000120096 -1076.69990907451 -0.000000004700 -1076.69990907466 -0.000000000146 -1076.69990907468 -0.000000000022 -1076.69990907 17 1.072914106971e+03 -6.863891460576e+03 2.535808820020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. -5.62807905e-01 -1.98190524e-01 3.78084836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010912368 -0.009662483 0.020270490 -0.017158302 0.022453363 -0.036182346 -0.004946271 -0.022819521 -0.002104856 -0.008090530 0.008241314 -0.003600953 0.016068979 0.000402052 0.009212385 0.017082167 -0.000791742 0.004034615 -0.007635645 0.014411325 0.006257778 -0.002484307 0.014719666 -0.009004909 -0.007622039 0.004213528 0.004703414 -0.008826545 0.005218627 -0.011193506 0.003346748 0.008353804 0.004071362 -0.001749808 -0.010385371 -0.000586385 -0.005506115 -0.001867886 0.008852024 0.009773080 -0.011461485 -0.000187762 0.001875287 0.014524765 0.003489885 0.004891412 0.005797017 -0.005488604 0.004623410 0.010784873 -0.003016674 -0.024929713 0.000924469 -0.009841429 0.030348417 -0.014502002 0.028274860 -0.006090382 0.020080101 0.000424234 -0.009067285 -0.009885115 0.002424935 0.010164935 -0.004245630 -0.005115146 -0.005595107 -0.007027532 0.003333599 0.008361216 -0.004461606 -0.003041964 0.003371673 -0.014017913 0.003036726 -0.001790675 -0.005698483 0.001875573 -0.000047041 -0.005578133 -0.002708330 0.002273412 0.002840276 0.003663127 -0.005976220 0.000390622 0.003283111 -0.002774826 0.000570166 -0.006218580 0.003991477 0.003034854 -0.001538378 -0.000207050 -0.012325516 0.002434785 0.001820611 0.005144909 0.005866244 0.002410072 -0.012060595 -0.002350159 0.005568541 0.004979528 -0.002655075 0.005654055 -0.013559045 -0.001441556 -0.002163981 0.003139331 0.005451833 -0.010445123 0.009035956 -0.003405149 0.001388938 -0.002782900 -0.005536944 -0.002192286 -0.003023840 0.005107959 -0.001342195 -0.008337484 -0.002232284 -0.004948666 0.005605117 -0.004456569 0.001353072 -0.001044238 0.005562083 -0.005069628 0.003604303 0.002094806 0.004476053 -0.001844623 -0.004809732 0.002957929 -0.005094462 0.003638452 0.004682108 0.006144397 0.001245250 -0.002927431 0.002755125 -0.004451889 -0.003504043 0.000573310 -0.007302661 -0.004280888 0.004638479 -0.002677764 -0.005368900 0.006838563 0.001533991 0.002269859 0.006478322 -0.001508567 -0.004669717 -0.004207224 0.003000064 0.006110937 -0.002513457 -0.001753273 0.001633964 -0.006699872 0.001267859 0.036182346 0.008483291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.72346346133 -1076.72348018008 -0.000016718753 -1076.72347940306 0.000000777026 -1076.72348028917 -0.000000886119 -1076.72348030404 -0.000000014862 -1076.72348030609 -0.000000002053 -1076.72348030632 -0.000000000227 -1076.72348030631 0.000000000007 -1076.72348031 8 1.071203610438e+03 -6.811813325171e+03 2.510927919103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804531 -18.756896 -13.990067 -13.982527 -10.022310 -9.949266 -9.924100 -9.921464 -9.921344 -9.914997 -9.914646 -9.914086 -9.910868 -9.909766 -9.907818 -9.901501 -9.900992 -9.900201 -9.898788 -9.898278 -9.896593 -9.892746 -9.891559 -9.885620 -9.885511 -1.003193 -0.926485 -0.863763 -0.822211 -0.780667 -0.758606 -0.705954 -0.691375 -0.686904 -0.686125 -0.669437 -0.658198 -0.629162 -0.624721 -0.590684 -0.585311 -0.553354 -0.542440 -0.536869 -0.522106 -0.511663 -0.508465 -0.489488 -0.467523 -0.462057 -0.459821 -0.447477 -0.436640 -0.419629 -0.417195 -0.410176 -0.405907 -0.402940 -0.398181 -0.392882 -0.386410 -0.379365 -0.376782 -0.374561 -0.369174 -0.365740 -0.357414 -0.350510 -0.348974 -0.345753 -0.336378 -0.331405 -0.322685 -0.314395 -0.312631 -0.299417 -0.295835 -0.294979 -0.293699 -0.290442 -0.289266 -0.285237 -0.284320 -0.282163 -0.280894 -0.277790 -0.268425 -0.254465 -0.224865 -0.220106 -0.212196 -0.165170 -0.163577 -0.046068 -0.032747 -0.029933 0.039869 0.071316 0.075459 0.079372 0.091045 0.092169 0.096059 0.096318 0.102642 0.106250 0.107858 0.110884 0.116142 0.119069 0.123147 0.125883 0.130383 0.131557 0.137810 0.138420 0.139530 0.146671 0.149176 0.155691 0.157174 0.161472 0.165877 0.167993 0.169875 0.170329 0.172763 0.178905 0.182798 0.185361 0.187817 0.191847 0.197189 0.199310 0.202452 0.211257 0.214388 0.221097 0.224975 0.225635 0.228711 0.231565 0.233647 0.240659 0.241398 0.248411 0.255392 0.257833 0.266249 0.267390 0.271903 0.277500 0.282487 0.287388 0.289088 0.294642 0.295793 0.304340 0.309678 0.313856 0.319310 0.320827 0.326878 0.335353 0.338308 0.342808 0.350088 0.353628 0.355555 0.362524 0.367390 0.369362 0.375145 0.380694 0.385056 0.394606 0.400058 0.401052 0.403862 0.406334 0.410814 0.414524 0.427181 0.431138 0.436492 0.438654 0.441117 0.441700 0.448531 0.450901 0.456474 0.464179 0.470064 0.472582 0.477442 0.488729 0.489767 0.496056 0.504354 0.507459 0.510711 0.523032 0.529059 0.539894 0.558472 0.565163 0.587544 0.594177 0.604371 0.616458 0.625304 0.629495 0.649902 0.653842 0.665668 0.668539 0.710367 0.719985 0.735337 0.753408 0.765130 0.769168 0.799745 0.811634 0.848315 0.853068 0.857312 0.863246 0.865676 0.887800 0.899544 0.905247 0.911124 0.918046 0.924866 0.934215 0.944582 0.957011 0.961931 0.978902 0.981746 0.996604 1.004292 1.011058 1.019447 1.034451 1.042655 1.049865 1.060832 1.063197 1.077403 1.084448 1.095205 1.100085 1.106515 1.116781 1.118812 1.129025 1.137019 1.154497 1.157316 1.178426 1.186435 1.193926 1.214093 1.217465 1.235761 1.238644 1.257744 1.269118 1.277408 1.314613 1.333478 1.372196 1.400884 1.415455 1.436462 1.459115 1.497004 1.538812 1.548380 1.563511 1.601240 1.707053 1.772028 22.329432 22.437319 22.471214 22.527191 22.541918 22.566968 22.572228 22.577038 22.588157 22.595027 22.628565 22.629227 22.645513 22.665540 22.672917 22.678481 22.686086 22.693268 22.699486 22.735235 22.790810 31.545170 31.549963 41.510934 41.569459 29.115597 29.116920 22.049303 22.049038 15.956137 15.958121 15.957367 15.958160 15.958194 15.956325 15.957524 15.957327 15.955259 15.957240 15.957568 15.955652 15.955557 15.956247 15.957781 15.954563 15.954225 15.957372 15.957691 15.958491 15.957443 2.484581 2.808387 1.597704 1.787893 1.402974 1.424941 1.548903 1.456441 1.542555 1.513459 1.572170 1.529985 1.519391 1.518103 1.491698 1.558445 1.558721 1.396627 1.484966 1.499283 1.356081 1.342241 1.541219 1.386119 1.005625 1.147892 1.237550 1.150268 1.222776 1.085606 1.633055 1.178079 1.215854 1.256155 1.323343 1.479610 1.247352 1.524030 1.116604 1.332224 1.212969 1.347909 1.077250 1.132718 1.214294 1.319059 1.308587 1.304599 1.179852 1.306608 1.528301 1.568792 1.314582 1.493754 1.250675 1.385849 1.380691 1.411799 1.380311 1.498586 1.396511 1.288606 2.246192 2.278849 1.194730 1.235623 1.666710 1.773388 2.212302 1.373215 1.496394 2.011372 1.271529 1.162970 1.195438 1.181695 1.273335 1.259044 1.222055 1.156858 1.436167 1.423861 1.332140 1.241137 1.297213 1.255432 1.196952 1.278304 1.250027 1.299303 1.330063 1.240806 1.354992 1.267705 1.360509 1.445767 1.278093 1.229966 1.356933 1.306528 1.440519 1.299032 1.427529 1.302264 1.509968 1.314014 1.473462 1.284953 1.518223 1.473929 1.234390 1.289833 1.416288 1.520976 1.404370 1.448527 1.227264 1.478528 1.433043 1.430423 1.430075 1.697429 1.330398 1.547160 1.385993 1.557800 1.437317 1.412349 1.334643 1.355415 1.359507 1.574926 1.612974 1.512537 1.455144 1.669375 1.563931 1.663045 1.655605 1.515575 1.627333 1.631251 2.114320 1.945400 2.026960 1.685999 1.780126 1.939562 1.967695 1.679326 2.033730 1.989566 2.042675 2.049255 1.564376 1.934685 2.174582 2.409566 2.097813 1.908699 2.620447 1.981526 2.200358 2.299843 2.209837 2.013736 2.013090 2.007424 1.781010 1.722683 1.954728 2.278786 2.150877 2.517100 2.039201 1.970165 2.079010 1.960765 2.390591 1.878614 1.996871 1.908121 2.064134 2.008975 2.135098 2.706382 2.053385 2.460755 1.925343 2.236667 2.053470 2.276715 2.528098 2.492616 2.359984 2.315658 2.320940 2.359905 2.447968 2.651475 2.693658 2.374694 2.849685 2.591586 2.812222 2.687518 2.825232 2.939033 2.899461 2.945366 2.883021 2.820459 2.979528 2.986758 3.002711 2.992996 3.036059 2.854317 3.006541 2.933418 2.948285 2.914088 2.995143 2.725223 2.843590 2.611123 2.782726 2.758653 2.717798 2.739272 2.776079 2.736917 2.796456 2.738238 2.583043 2.647352 2.715990 2.667886 2.738446 2.802321 2.683119 2.838475 2.764207 2.741417 2.746432 2.724136 2.729242 3.496700 3.010240 2.887457 2.892405 3.019402 2.890764 3.030718 3.102665 3.942076 3.343733 3.948484 4.874938 5.386912 57.409931 57.402834 57.407266 57.409651 57.414895 57.406206 57.412528 57.414215 57.394719 57.401688 57.406756 57.389603 57.404454 57.380500 57.382885 57.397564 57.385100 57.377952 57.388040 57.391871 57.380161 80.071992 80.072638 105.849503 105.839290 1.071203610438D+03 PT12588.700S 2017-08-22T04:25:32.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|55 H 1S|2S 1.13231 0.85931 0.94780 0.87772 1.01361 1.22509 1.22077 0.14598 0.41358 0.40052 1.13247 0.85920 0.97378 0.83756 1.30180 1.04589 1.05567 0.42800 0.32572 0.25530 1.15943 0.83078 0.83723 0.74805 1.00872 1.10063 0.90760 0.16472 0.25783 0.04088 1.15931 0.83094 0.82715 0.73706 0.91748 1.21620 0.90608 0.06224 0.37926 0.02645 1.17435 0.81399 0.73250 0.58704 0.89731 0.85179 0.85382 0.09763 0.09469 0.06720 1.17435 0.81397 0.73133 0.59835 0.86351 0.84564 0.89368 0.01905 0.09138 0.16181 1.17425 0.81421 0.72617 0.60321 0.92131 0.89137 0.86979 0.23955 0.14002 0.10958 1.17425 0.81420 0.72592 0.60426 0.91415 0.89371 0.87483 0.20623 0.14747 0.13516 1.17431 0.81412 0.73357 0.62176 0.85150 0.92561 0.86906 0.06191 0.21154 0.14982 1.17429 0.81411 0.73189 0.63351 0.90197 0.92866 0.82128 0.11342 0.18892 0.08585 1.17426 0.81414 0.73382 0.61434 0.81200 0.93574 0.92012 0.03557 0.19208 0.13558 1.17423 0.81428 0.73590 0.68078 0.83726 0.92904 0.93950 0.13022 0.19338 0.23257 1.17422 0.81395 0.72416 0.63130 0.86764 0.90121 0.90203 0.04473 0.07717 0.11636 1.17426 0.81394 0.72304 0.61082 0.86718 0.87903 0.90462 0.11097 0.01636 0.13965 1.17426 0.81414 0.72550 0.64010 0.89698 0.87310 0.90720 0.17859 0.12534 0.16544 1.17426 0.81416 0.72581 0.61606 0.89051 0.86501 0.92554 0.13034 0.08921 0.24823 1.17425 0.81418 0.72495 0.61563 0.89060 0.89256 0.90005 0.16370 0.13166 0.15884 1.17429 0.81413 0.74671 0.61204 0.72385 0.97402 0.93584 0.00560 0.18250 0.14180 1.17456 0.81380 0.80931 0.22496 0.89369 0.76221 0.81841 0.06198 0.14030 0.10422 1.17437 0.81384 0.75767 0.38913 0.90650 0.90912 0.78777 -0.18838 -0.09649 0.11371 1.17432 0.81396 0.75097 0.54725 0.92680 0.92074 0.79801 0.22419 0.04568 0.22280 1.17432 0.81400 0.75059 0.54020 0.91389 0.92722 0.80390 0.16829 0.05386 0.24604 1.17438 0.81407 0.75481 0.51509 0.91155 0.92518 0.78878 0.07706 0.06698 0.23125 1.17438 0.81407 0.75443 0.51593 0.91821 0.91939 0.78810 0.15186 0.01275 0.20799 1.17437 0.81413 0.75489 0.51544 0.90133 0.93313 0.79354 0.00778 0.15397 0.19900 0.52205 0.23591 0.52203 0.23463 0.51692 0.24981 0.52096 0.24400 0.52094 0.24435 0.51687 0.24923 0.51888 0.27442 0.52106 0.26616 0.51856 0.27037 0.52324 0.26869 0.51863 0.28725 0.51812 0.25400 0.52157 0.27550 0.51709 0.25281 0.51711 0.25322 0.51856 0.19702 0.51558 0.20780 0.51884 0.25705 0.51848 0.24331 0.52056 0.25359 0.51766 0.26289 0.52038 0.24995 0.51703 0.24943 0.52161 0.23517 0.51495 0.24928 0.52145 0.21280 0.52275 0.23261 0.52159 0.24921 0.52148 0.24939 0.52103 0.24797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236685 -0.215382 -0.055870 -0.062166 -0.170305 -0.193063 -0.489454 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0.44112 0.44170 0.44853 0.45090 0.45647 0.46418 0.47006 0.47258 0.47744 0.48873 0.48977 0.49606 0.50435 0.50746 0.51071 0.52303 0.52906 0.53989 0.55847 0.56516 0.58754 0.59418 0.60437 0.61646 0.62530 0.62950 0.64990 0.65384 0.66567 0.66854 0.71037 0.71999 0.73534 0.75341 0.76513 0.76917 0.79975 0.81163 0.84831 0.85307 0.85731 0.86325 0.86568 0.88780 0.89954 0.90525 0.91112 0.91805 0.92487 0.93422 0.94458 0.95701 0.96193 0.97890 0.98175 0.99660 1.00429 1.01106 1.01945 1.03445 1.04265 1.04986 1.06083 1.06320 1.07740 1.08445 1.09521 1.10008 1.10651 1.11678 1.11881 1.12903 1.13702 1.15450 1.15732 1.17843 1.18643 1.19393 1.21409 1.21747 1.23576 1.23864 1.25774 1.26912 1.27741 1.31461 1.33348 1.37220 1.40088 1.41545 1.43646 1.45912 1.49700 1.53881 1.54838 1.56351 1.60124 1.70705 1.77203 22.32943 22.43732 22.47121 22.52719 22.54192 22.56697 22.57223 22.57704 22.58816 22.59503 22.62856 22.62923 22.64551 22.66554 22.67292 22.67848 22.68609 22.69327 22.69949 22.73524 22.79081 31.54517 31.54996 41.51093 41.56946 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80453 -18.75690 -13.99007 -13.98253 -10.02231 -9.94927 -9.92410 -9.92146 -9.92134 -9.91500 -9.91465 -9.91409 -9.91087 -9.90977 -9.90782 -9.90150 -9.90099 -9.90020 -9.89879 -9.89828 -9.89659 -9.89275 -9.89156 -9.88562 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|55 H 1S|2S 1.13242 0.85925 0.95082 0.90414 0.98699 1.22382 1.20022 0.18069 0.43827 0.40056 1.13253 0.85915 0.97612 0.85101 1.29261 1.03893 1.04666 0.43827 0.35344 0.25102 1.15952 0.83073 0.84074 0.76568 0.97150 1.10414 0.90423 0.14052 0.28825 0.06270 1.15936 0.83094 0.82651 0.74616 0.91325 1.20091 0.90591 0.07851 0.38256 0.04658 1.17442 0.81398 0.73239 0.59600 0.89407 0.82826 0.85246 0.09695 0.08486 0.09293 1.17441 0.81398 0.73190 0.60165 0.85476 0.84755 0.87246 0.02370 0.10985 0.14571 1.17432 0.81423 0.72525 0.62332 0.91807 0.87909 0.85108 0.22683 0.13960 0.10696 1.17432 0.81423 0.72524 0.62313 0.91281 0.87116 0.86415 0.20265 0.12860 0.14485 1.17435 0.81413 0.73327 0.63098 0.84554 0.92900 0.85088 0.06735 0.21884 0.13771 1.17434 0.81413 0.73211 0.63808 0.89580 0.91124 0.82231 0.09766 0.19410 0.10499 1.17431 0.81418 0.73342 0.62882 0.80673 0.91358 0.92098 0.04407 0.17341 0.13312 1.17429 0.81432 0.73481 0.69041 0.81607 0.92402 0.93672 0.12076 0.20208 0.23170 1.17431 0.81399 0.72302 0.64215 0.84960 0.88384 0.89839 0.03666 0.08916 0.13249 1.17433 0.81398 0.72183 0.61764 0.85027 0.86653 0.90307 0.09495 0.00626 0.15156 1.17433 0.81418 0.72423 0.65640 0.88031 0.85532 0.90981 0.14815 0.11832 0.18462 1.17431 0.81420 0.72420 0.63247 0.88150 0.85455 0.91932 0.13878 0.09311 0.23258 1.17431 0.81421 0.72415 0.63241 0.87033 0.87890 0.90515 0.13719 0.12992 0.18132 1.17443 0.81409 0.74935 0.62292 0.69023 0.95298 0.93508 0.02422 0.17208 0.15306 1.17468 0.81381 0.80957 0.26639 0.87562 0.73505 0.81480 0.05177 0.15450 0.08909 1.17442 0.81387 0.75480 0.43961 0.90664 0.90044 0.76590 -0.22098 -0.10428 0.16550 1.17437 0.81398 0.75018 0.57365 0.92294 0.91912 0.77505 0.19544 0.03634 0.24025 1.17438 0.81403 0.75007 0.56301 0.91689 0.92270 0.77703 0.17776 0.03984 0.25198 1.17442 0.81411 0.75433 0.52879 0.91603 0.92102 0.76652 0.08889 0.04358 0.24159 1.17442 0.81411 0.75413 0.52896 0.92009 0.91747 0.76622 0.11651 0.01615 0.23553 1.17442 0.81417 0.75455 0.53334 0.89961 0.93431 0.77047 -0.00861 0.14492 0.22799 0.51888 0.24950 0.51882 0.24810 0.51360 0.26587 0.51669 0.25800 0.51669 0.25851 0.51353 0.26419 0.51090 0.28726 0.51640 0.27468 0.51018 0.28484 0.51768 0.27896 0.51030 0.29898 0.51458 0.26504 0.51233 0.28936 0.51305 0.26070 0.51311 0.26086 0.51464 0.21187 0.50957 0.22625 0.51493 0.26541 0.51422 0.25553 0.51588 0.26543 0.51308 0.27421 0.51484 0.26265 0.51339 0.26546 0.51313 0.24740 0.51225 0.25399 0.51617 0.22981 0.51853 0.25097 0.51656 0.26067 0.51657 0.26037 0.51618 0.25676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277181 -0.239740 -0.068009 -0.090677 -0.166316 -0.175972 -0.458761 -0.461156 -0.402062 -0.384764 -0.342628 -0.645186 -0.243589 -0.200423 -0.465668 -0.465010 -0.447883 -0.288434 0.214726 0.404074 -0.401321 -0.387666 -0.249267 -0.243602 -0.245175 0.231626 0.233078 0.220535 0.225311 0.224801 0.222275 0.201831 0.208921 0.204978 0.203361 0.190717 0.220380 0.198315 0.226243 0.226034 0.273485 0.264178 0.219662 0.230250 0.218697 0.212705 0.222513 0.221159 0.239469 0.233760 0.254025 0.230500 0.222770 0.223054 0.227057 0.00000 -4.20228183e-01 -9.76354078e-02 4.82452823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0681 -0.2482 1.2263 1.6451 -128.2387 -151.2499 -152.1020 2.3773 0.7203 4.9845 15.6249 -7.3864 -8.2385 2.3773 0.7203 4.9845 19.6945 -27.3012 9.4872 48.1413 1.5613 -17.3547 -14.8388 -1.7073 16.3449 4.9908 -15204.0997 -2913.5016 -721.4699 -219.1599 -117.8340 -434.8127 -27.4117 4.8458 -38.2798 -3169.0086 -2818.1923 -661.3896 43.9088 23.3890 -48.8551 0 -1076.7234803 7.247E-9 1.659E-5 11.6167142,-5.4915992,-6.125115,1.767446,0.5355321,3.7058393 C01 [X(C21H30N2O2)] -0.4202282 -0.0976354 0.4824528 @ -0.000069075 -0.000008265 -0.000040544 -0.000015894 0.000035068 -0.000047087 -0.000013499 0.000019801 -0.000004015 0.000007556 -0.000007491 -0.000021277 0.000021858 -0.000032683 0.000014999 0.000025759 -0.000035548 0.000010960 -0.000011334 0.000028721 -0.000015524 -0.000030036 0.000033729 -0.000002595 -0.000016163 -0.000003532 0.000012287 -0.000004977 0.000015031 -0.000000179 -0.000000127 0.000010244 0.000007517 0.000015750 -0.000011187 0.000007022 -0.000010224 0.000045633 0.000015072 -0.000002006 -0.000041557 -0.000006831 -0.000002043 -0.000018652 0.000005776 0.000011933 0.000021030 0.000022185 -0.000001789 0.000005387 -0.000031590 0.000072068 -0.000018398 0.000050109 0.000032301 -0.000031682 0.000066409 -0.000008107 0.000025339 -0.000011287 -0.000011289 -0.000026519 0.000000601 0.000012237 -0.000009384 -0.000003701 0.000007681 0.000007955 -0.000006007 -0.000003893 0.000004523 -0.000003064 0.000003335 -0.000000114 -0.000006174 -0.000006860 -0.000002442 -0.000000092 -0.000007283 0.000000041 -0.000000937 0.000006056 -0.000005003 0.000001911 0.000001823 -0.000010066 0.000004292 0.000002216 -0.000003920 0.000002758 0.000007592 -0.000006215 0.000010705 -0.000000357 -0.000005499 -0.000003334 0.000005751 -0.000005059 -0.000001952 -0.000001805 0.000000563 -0.000000517 0.000008531 0.000000433 0.000002479 0.000003563 -0.000001314 -0.000004395 -0.000008313 -0.000001384 0.000000901 -0.000004945 0.000004822 -0.000001033 -0.000000014 0.000003474 -0.000001239 -0.000002794 0.000000730 -0.000000202 0.000000612 -0.000010797 -0.000002527 -0.000001432 0.000009151 -0.000000180 -0.000000374 0.000003311 0.000001117 -0.000001082 -0.000005714 -0.000006387 -0.000005802 -0.000003162 -0.000008229 0.000001673 0.000002889 -0.000005199 0.000002052 -0.000004683 0.000014375 0.000005302 0.000003593 0.000009874 -0.000015911 0.000003376 -0.000004420 -0.000002312 0.000005970 -0.000010712 0.000004725 0.000011521 0.000001985 -0.000001672 0.000003533 0.000002224 -0.000000391 0.000000896 -0.000002793 0.000001165 0.000002194 -0.000006216 0.000000261 0.000001312 -0.000005323 312.23689999999976 AuxInfo=1/0/N:12,25,23,24,17,21,22,16,15,7,8,11,18,9,10,20,5,6,14,13,19,3,4,2,1/E:(3,4)(6,7)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,16.3,21.3,24.1/rA:55OO1NNCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;;s13;s13;s14;s15s16;s1s11;s1s2s13;s14;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000115599 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:12,25,23,24,17,21,22,16,15,7,8,11,18,9,10,20,5,6,14,13,19,3,4,2,1/E:(3,4)(6,7)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,16.3,21.3,24.1/rA:55OO1NNCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;;s13;s13;s14;s15s16;s1s11;s1s2s13;s14;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21355.inp" -scrdir="/scratch/" chk=000115599-Freq.chk nprocshared=4 mem=3GB #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 000115599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000051 0.068706 0.023343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.9583273242 310 720 310 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H30N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:12,25,23,24,17,21,22,16,15,7,8,11,18,9,10,20,5,6,14,13,19,3,4,2,1/E:(3,4)(6,7)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,16.3,21.3,24.1/rA:55OO1NNCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;;s13;s13;s14;s15s16;s1s11;s1s2s13;s14;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059741 0.0812841 0.0715171 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= 111300 LenC2= 17437 LenP2D= 52704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.33D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 294 294 294 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1076.27333175534 -1076.28513237730 -0.011800621958 -1076.54224235389 -0.257109976593 -1075.60113151352 0.941110840373 -1076.63176271204 -1.030631198526 -1076.71963000074 -0.087867288697 -1076.72299349002 -0.003363489278 -1076.72316280544 -0.000169315421 -1076.72320427504 -0.000041469600 -1076.72339106954 -0.000186794496 -1076.72339454223 -0.000003472692 -1076.72339244903 0.000002093194 -1076.72339699401 -0.000004544981 -1076.72339731278 -0.000000318766 -1076.72339731789 -0.000000005110 -1076.72339731811 -0.000000000224 -1076.72339731805 0.000000000065 -1076.72339732 17 1.071204097192e+03 -6.811814120885e+03 2.510928299051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 402653184 MDV= 402455035 LenX= 402455035 LenY= 402358494 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652320 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= 640000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.12D+02 8.06D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 7.93D+01 2.89D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.31D-01 4.56D-02. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 8.50D-05 5.96D-04. 87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.81D-08 1.37D-05. 3 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.30D-12 8.53D-08. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.14D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 752 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.142 4.378 245.809 10.539 5.807 177.041 427.786 3.590 416.110 32.039 27.184 328.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9601.500S 2017-08-22T05:05:49.000+02:00 -18.80454 -18.75689 -13.99003 -13.98252 -10.02231 -9.94927 -9.92410 -9.92146 -9.92134 -9.91499 -9.91464 -9.91408 -9.91087 -9.90976 -9.90782 -9.90150 -9.90099 -9.90020 -9.89878 -9.89828 -9.89659 -9.89274 -9.89155 -9.88562 -9.88551 -1.00319 -0.92649 -0.86376 -0.82220 -0.78066 -0.75860 -0.70595 -0.69137 -0.68690 -0.68613 -0.66944 -0.65820 -0.62916 -0.62472 -0.59068 -0.58531 -0.55335 -0.54244 -0.53687 -0.52211 -0.51166 -0.50846 -0.48949 -0.46752 -0.46205 -0.45981 -0.44747 -0.43664 -0.41962 -0.41719 -0.41018 -0.40590 -0.40294 -0.39818 -0.39288 -0.38641 -0.37936 -0.37678 -0.37456 -0.36917 -0.36574 -0.35741 -0.35051 -0.34897 -0.34575 -0.33638 -0.33141 -0.32268 -0.31439 -0.31263 -0.29942 -0.29584 -0.29498 -0.29370 -0.29044 -0.28926 -0.28523 -0.28432 -0.28216 -0.28089 -0.27779 -0.26842 -0.25447 -0.22486 -0.22011 -0.21220 -0.16515 -0.16357 -0.04607 -0.03275 -0.02993 0.03986 0.07131 0.07547 0.07938 0.09106 0.09218 0.09606 0.09632 0.10264 0.10626 0.10786 0.11089 0.11615 0.11908 0.12315 0.12589 0.13038 0.13156 0.13781 0.13842 0.13953 0.14667 0.14919 0.15569 0.15717 0.16147 0.16588 0.16800 0.16989 0.17033 0.17277 0.17890 0.18280 0.18536 0.18782 0.19185 0.19720 0.19932 0.20245 0.21126 0.21439 0.22110 0.22498 0.22564 0.22872 0.23157 0.23365 0.24067 0.24140 0.24842 0.25540 0.25784 0.26625 0.26740 0.27190 0.27751 0.28249 0.28740 0.28910 0.29464 0.29579 0.30435 0.30968 0.31386 0.31931 0.32084 0.32689 0.33535 0.33832 0.34279 0.35009 0.35363 0.35557 0.36254 0.36741 0.36937 0.37514 0.38070 0.38506 0.39461 0.40006 0.40106 0.40385 0.40636 0.41083 0.41453 0.42718 0.43115 0.43650 0.43866 0.44111 0.44171 0.44854 0.45091 0.45648 0.46419 0.47008 0.47259 0.47745 0.48873 0.48978 0.49608 0.50437 0.50745 0.51072 0.52304 0.52906 0.53990 0.55847 0.56517 0.58754 0.59419 0.60438 0.61646 0.62532 0.62950 0.64993 0.65384 0.66567 0.66852 0.71038 0.72001 0.73536 0.75340 0.76514 0.76917 0.79975 0.81164 0.84834 0.85308 0.85732 0.86325 0.86568 0.88779 0.89955 0.90525 0.91113 0.91806 0.92487 0.93423 0.94458 0.95701 0.96194 0.97891 0.98175 0.99661 1.00431 1.01106 1.01945 1.03446 1.04266 1.04987 1.06084 1.06320 1.07740 1.08446 1.09521 1.10009 1.10652 1.11679 1.11883 1.12903 1.13704 1.15450 1.15733 1.17843 1.18645 1.19393 1.21410 1.21748 1.23576 1.23864 1.25774 1.26912 1.27741 1.31462 1.33351 1.37220 1.40090 1.41545 1.43647 1.45913 1.49700 1.53882 1.54838 1.56352 1.60126 1.70705 1.77202 22.32943 22.43732 22.47122 22.52719 22.54192 22.56697 22.57223 22.57705 22.58816 22.59503 22.62857 22.62923 22.64552 22.66555 22.67292 22.67849 22.68609 22.69328 22.69949 22.73524 22.79081 31.54520 31.54997 41.51093 41.56946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277186 -0.239771 -0.068023 -0.090579 -0.166276 -0.176064 -0.458721 -0.461105 -0.402060 -0.384753 -0.342725 -0.645117 -0.243431 -0.200204 -0.465414 -0.464996 -0.448026 -0.288481 0.214683 0.403876 -0.401303 -0.387690 -0.249249 -0.243570 -0.245184 0.231594 0.233085 0.220504 0.225304 0.224792 0.222267 0.201841 0.208922 0.204949 0.203368 0.190724 0.220417 0.198293 0.226225 0.226022 0.273440 0.264078 0.219574 0.230206 0.218708 0.212684 0.222528 0.221160 0.239495 0.233739 0.254047 0.230525 0.222778 0.223043 0.227058 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 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 -0.277186 -0.239771 -0.068023 -0.090579 0.065318 0.057021 -0.012912 -0.014046 0.008703 0.023565 0.068416 0.005422 0.030008 0.063874 -0.015634 -0.033604 -0.004338 0.184753 0.214683 0.403876 -0.147256 -0.157165 -0.026472 -0.020528 -0.018126 0.00000 4.24545089e-01 5.40000685e-02 4.85584065e-01 2.90142079e+02 4.37769174e+00 2.45808793e+02 1.05391373e+01 5.80654136e+00 1.77040924e+02 -15.8279 -7.3892 -2.8491 -0.0007 -0.0006 0.0006 4.0420 11.0568 20.5627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.6649 10.4504 19.5119 29.4077 32.7902 38.9479 71.7022 100.0217 105.5975 122.3142 142.2119 156.4776 167.1283 190.7328 197.2544 211.6906 226.0160 230.9457 265.1091 289.3867 312.6611 325.2109 337.2918 354.5244 374.4163 398.2454 404.2775 423.5846 428.0956 485.7080 511.1878 521.9605 591.9168 607.7423 617.0360 630.5745 678.1905 706.7899 708.3144 712.0118 748.3616 748.7912 761.1067 783.8776 791.3936 806.2939 821.7243 826.1583 837.0325 854.9508 857.9387 890.4756 909.8329 911.9590 912.6194 921.7307 933.9360 945.1864 965.8582 978.4755 982.4415 987.3576 989.8377 994.6107 999.7000 1025.7497 1032.2977 1045.1259 1050.3889 1060.8429 1061.4618 1071.3280 1087.0219 1092.6319 1104.4850 1108.8992 1109.6426 1125.3162 1132.4633 1138.0943 1148.0177 1153.8731 1159.1237 1173.4937 1174.3606 1196.5274 1200.9710 1210.8047 1214.4730 1224.0073 1230.3880 1231.6224 1239.1510 1253.6045 1265.9224 1273.5870 1275.9285 1281.9154 1291.7931 1299.6356 1300.3575 1308.2835 1313.5724 1319.8028 1323.4399 1332.7759 1337.1867 1342.0473 1349.5064 1368.4700 1375.5710 1395.7109 1426.4222 1434.2901 1448.4943 1456.1601 1460.6255 1465.1485 1466.2926 1469.4178 1473.2653 1475.2425 1479.5883 1480.2369 1484.6569 1489.0949 1587.7329 1614.9976 1633.3136 2869.7284 2881.5834 2886.9125 2892.2641 2953.8580 2988.1746 3000.1964 3002.8936 3008.9295 3013.2846 3016.5433 3018.9366 3022.6778 3025.8242 3035.5541 3043.6120 3053.1592 3054.0646 3056.7205 3064.2918 3068.0368 3076.6691 3082.2398 3090.3115 3092.8287 3119.3010 3126.9222 3140.9355 3147.9721 3162.1146 3.5103 4.8395 3.7032 3.8129 5.7728 3.9897 3.1930 3.7729 2.7188 4.3128 3.9574 3.0243 2.0820 1.0621 3.3872 2.9321 2.6897 4.5985 2.6149 2.7447 4.6332 2.6753 4.0058 2.2351 2.5650 2.8939 2.8389 3.3941 3.4911 4.5184 3.2958 2.3875 2.5462 2.9448 5.9940 5.0992 4.3461 1.9487 5.2711 3.7763 1.7919 4.4309 4.3444 1.8289 1.2599 2.1799 2.5181 2.2601 3.3014 1.2952 1.9779 5.0360 2.7768 1.6672 1.8651 2.3053 1.8071 2.3265 1.9790 1.4393 2.5404 2.8074 5.7051 1.3320 2.1154 2.1233 2.2016 1.6803 2.0127 2.7517 2.1594 2.1298 2.7785 1.6836 2.5494 1.7077 2.1831 2.0930 1.6399 1.3840 1.2318 2.4169 1.3393 1.0753 1.4820 1.2397 1.2079 1.5945 1.5710 1.7289 1.4140 1.4330 1.4155 1.3323 1.2978 1.3682 1.3457 1.3053 1.1919 1.3572 1.3551 1.4795 1.3515 1.4064 1.5304 1.3857 1.4596 1.6470 1.5687 1.4292 5.8343 1.4949 1.1680 2.2766 1.0807 1.0795 1.0690 1.0838 1.0861 1.0833 1.0864 1.0845 1.1035 1.0487 1.0861 2.2111 5.8836 5.9235 9.2838 1.0702 1.0690 1.0538 1.0670 1.0818 1.0615 1.0608 1.0614 1.0643 1.0908 1.0643 1.0649 1.0764 1.0824 1.0884 1.0858 1.0884 1.0869 1.0994 1.1023 1.1015 1.1005 1.1042 1.1042 1.1084 1.0842 1.0875 1.0919 1.0957 1.1014 0.0004 0.0003 0.0008 0.0019 0.0037 0.0036 0.0097 0.0222 0.0179 0.0380 0.0472 0.0436 0.0343 0.0228 0.0776 0.0774 0.0810 0.1445 0.1083 0.1354 0.2669 0.1667 0.2685 0.1655 0.2119 0.2704 0.2734 0.3588 0.3770 0.6280 0.5074 0.3832 0.5256 0.6408 1.3446 1.1946 1.1777 0.5735 1.5581 1.1280 0.5913 1.4637 1.4828 0.6621 0.4649 0.8350 1.0018 0.9089 1.3628 0.5578 0.8578 2.3528 1.3543 0.8169 0.9152 1.1539 0.9287 1.2246 1.0877 0.8119 1.4446 1.6125 3.2934 0.7764 1.2456 1.3162 1.3823 1.0813 1.3083 1.8246 1.4335 1.4402 1.9344 1.1842 1.8324 1.2372 1.5838 1.5616 1.2391 1.0562 0.9565 1.8959 1.0602 0.8725 1.2042 1.0457 1.0265 1.3773 1.3652 1.5261 1.2612 1.2807 1.2805 1.2336 1.2254 1.3075 1.2908 1.2638 1.1718 1.3506 1.3501 1.4920 1.3739 1.4433 1.5793 1.4503 1.5377 1.7477 1.6833 1.5769 6.5043 1.7157 1.4002 2.7594 1.3359 1.3487 1.3437 1.3708 1.3758 1.3782 1.3893 1.3907 1.4233 1.3538 1.4105 2.8887 8.7387 9.1028 14.5920 5.1926 5.2301 5.1743 5.2588 5.5615 5.5843 5.6257 5.6392 5.6772 5.8357 5.7059 5.7183 5.7945 5.8390 5.9090 5.9261 5.9780 5.9732 6.0522 6.0984 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