Gaussian 09 GINC-KIMIK2031 CBGUSER 000228862 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,19,22,16,21,20,18,17,15,14,11,9,10,13,6,7,8,12,4,5,3,2,1/E:(12,13)(15,16)/CRV:18.3,21.1/rA:59OOO1CCCCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s13;s14;s2;s15;s17;s16;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4040.inp" -scrdir="/scratch/" chk=000228862.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 000228862 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 16 12 5 6 7 8 12 9 24 25 10 26 27 13 28 29 11 30 31 11 32 33 34 35 14 36 37 15 38 39 17 40 41 19 42 43 18 44 45 20 46 47 48 49 50 21 51 52 22 53 54 23 55 56 57 58 59 1.4686 1.4603 1.3799 1.4627 1.2038 1.523 1.514 1.5146 1.5124 1.5164 1.5353 1.1072 1.109 1.5355 1.1085 1.1072 1.5335 1.1108 1.1105 1.5357 1.1154 1.1053 1.536 1.105 1.1116 1.1062 1.1072 1.532 1.11 1.115 1.5348 1.1077 1.1072 1.5346 1.107 1.1073 1.5146 1.1049 1.1048 1.5347 1.1072 1.1071 1.5347 1.1071 1.107 1.0964 1.1009 1.0972 1.5345 1.1071 1.1071 1.5353 1.1069 1.1069 1.5271 1.1076 1.1076 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A114 A115 A116 12 1 1 5 5 6 1 1 4 4 8 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 13 13 28 6 6 6 11 11 30 7 7 7 11 11 32 9 9 9 10 10 34 2 2 3 8 8 8 14 14 36 13 13 13 15 15 38 14 14 14 17 17 40 2 2 2 19 19 42 15 15 15 18 18 44 17 17 17 20 20 46 16 16 16 48 48 49 18 18 18 21 21 51 20 20 20 22 22 53 21 21 21 23 23 55 22 22 22 57 57 58 2 4 4 4 4 4 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 6 7 6 7 7 8 12 8 12 12 9 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 3 5 5 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 23 55 56 55 56 56 57 58 59 58 59 59 117.8753 116.0558 115.8876 120.7493 120.2472 113.7835 116.4762 113.9097 123.2926 120.2314 112.3948 108.9217 111.443 109.3556 110.8533 110.8055 105.4298 108.5448 109.5489 111.6329 110.9633 110.7261 105.4177 110.6732 109.3753 110.0387 110.8812 110.8751 104.8408 111.4834 108.8096 109.9671 110.0093 110.1347 106.2942 111.3613 109.9532 108.8514 110.1192 110.0867 106.3355 111.8135 109.765 109.6342 109.7529 109.6743 106.0353 122.0878 108.1057 129.7504 111.4733 109.6978 109.6233 110.3888 110.343 105.1224 111.3231 109.9433 110.0483 109.8011 109.8558 105.718 111.4024 109.9379 109.8661 109.8567 109.84 105.7849 109.6926 100.9029 108.6503 113.333 112.6244 110.9222 111.4291 109.8819 109.9153 109.845 109.8575 105.7564 111.4312 109.8851 109.9021 109.8358 109.8457 105.7865 111.4907 111.1124 111.6064 107.3305 107.8565 107.2257 111.439 109.8778 109.8653 109.8681 109.8622 105.773 111.4882 109.9639 109.9716 109.7696 109.7743 105.7116 111.7193 109.8622 109.8571 109.7059 109.7032 105.8228 111.6176 111.6133 111.1815 107.3731 107.4161 107.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 4 4 8 8 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 18 18 18 51 51 51 52 52 52 20 20 20 53 53 53 54 54 54 21 21 21 55 55 55 56 56 56 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 16 16 16 5 5 5 5 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 5 19 42 43 8 12 8 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 2 3 2 3 2 3 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 14 36 37 14 36 37 14 36 37 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 18 44 45 18 44 45 18 44 45 48 49 50 48 49 50 48 49 50 20 46 47 20 46 47 20 46 47 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 23 55 56 23 55 56 23 55 56 57 58 59 57 58 59 57 58 59 -2.5755 179.9018 -78.3416 161.8334 45.1646 -0.4135 155.1228 -153.301 2.2353 -162.9597 -40.3486 75.8152 -95.7727 26.8384 143.0022 58.745 -178.6439 -62.4801 162.4759 -76.2211 40.1583 95.5023 -143.1947 -26.8153 -59.1559 62.1471 178.5265 148.3665 25.9189 -88.7437 79.623 -42.8246 -157.4872 -77.6101 159.9423 45.2797 -135.8736 46.8565 -69.1335 113.5966 88.88 -88.3898 -54.4963 67.0055 -176.9476 -177.4615 -55.9597 60.0872 65.839 -172.6593 -56.6124 55.4427 177.7817 -66.1057 -64.987 57.352 173.4647 178.3098 -59.3512 56.7615 -179.9289 57.4912 -57.4589 -58.3643 179.0557 64.1057 57.6683 -64.9116 -179.8617 53.9922 176.0409 -67.8657 -66.8102 55.2384 171.3318 176.3472 -61.6042 54.4892 -54.5511 -176.6067 67.2837 -176.7943 61.1501 -54.9594 66.2757 -55.7799 -171.8894 179.7828 -58.314 57.738 -58.0348 63.8684 179.9204 57.7273 179.6306 -64.3174 179.9635 -58.0132 58.011 57.9779 -179.9988 -63.9747 -57.8804 64.1429 -179.833 179.9503 -58.062 57.9237 57.8801 179.8679 -64.1465 -58.082 63.9057 179.8914 -171.3494 68.9678 -50.6598 -59.4381 -179.1209 61.2515 67.5104 -52.1724 -171.8 179.9615 57.9818 -58.0345 57.9525 -64.0272 179.9564 -57.9785 -179.9582 64.0255 179.9698 57.9491 -58.0254 -58.0219 179.9573 63.9828 57.9333 -64.0874 179.9381 179.9896 58.0011 -58.0106 -57.984 -179.9725 64.0158 57.9831 -64.0055 179.9828 179.9912 57.9982 -58.0227 -57.9081 -179.9011 64.078 57.8776 -64.1154 179.8636 -60.1161 60.048 179.9605 61.9668 -177.8691 -57.9566 177.8094 -62.0265 57.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 109402 LenC2= 17024 LenP2D= 51191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.85D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00268 0.00301 0.00307 0.00307 0.00310 0.00312 0.00330 0.00361 0.00400 0.00415 0.00522 0.00541 0.00569 0.00745 0.00911 0.01609 0.01954 0.02070 0.02590 0.03149 0.03312 0.03399 0.03402 0.03411 0.03420 0.03449 0.03479 0.03496 0.03518 0.03722 0.03970 0.04052 0.04154 0.04562 0.04766 0.04767 0.04771 0.04773 0.04783 0.04791 0.04804 0.04814 0.04845 0.04857 0.04937 0.05149 0.05370 0.05481 0.05561 0.05575 0.05650 0.05698 0.05854 0.05957 0.06469 0.07705 0.08042 0.08052 0.08120 0.08151 0.08216 0.08287 0.08372 0.08400 0.08408 0.08426 0.08447 0.08453 0.08455 0.08745 0.08871 0.11472 0.11648 0.12024 0.12174 0.12188 0.12242 0.12253 0.12268 0.12278 0.12293 0.12299 0.12323 0.12407 0.13810 0.14980 0.15385 0.15842 0.16000 0.16002 0.16017 0.16027 0.16108 0.17331 0.19236 0.20143 0.21364 0.21718 0.21904 0.21907 0.21910 0.21914 0.21943 0.22081 0.22584 0.23051 0.23293 0.24014 0.24952 0.25991 0.26403 0.27607 0.27959 0.28090 0.28390 0.28949 0.28972 0.28996 0.28998 0.29011 0.29018 0.29057 0.29227 0.29636 0.30094 0.30441 0.30636 0.31128 0.31249 0.32041 0.32109 0.32322 0.32464 0.32564 0.32576 0.32731 0.32756 0.32843 0.32853 0.32857 0.32867 0.32889 0.32893 0.32898 0.32900 0.32904 0.32910 0.32910 0.32915 0.32919 0.32926 0.32931 0.32958 0.33011 0.33036 0.33112 0.33141 0.33157 0.33207 0.33601 0.34008 0.34110 0.34140 0.34151 0.34292 0.35726 0.36242 0.40562 0.50799 0.96898 RFO step: Lambda=-4.00648666D-08. 1 2 0.00137809 0.00000093 0.00000045 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 2.89262 2.85299 2.64688 2.83478 2.36087 2.86299 2.88326 2.88561 2.89329 2.87756 2.93456 2.08458 2.09552 2.93052 2.09591 2.08565 2.92420 2.08801 2.09435 2.92334 2.09529 2.09155 2.92417 2.09198 2.09239 2.09197 2.09741 2.91945 2.09345 2.09501 2.91971 2.09766 2.09790 2.91989 2.09811 2.09809 2.89314 2.08194 2.08686 2.92046 2.09783 2.09806 2.92023 2.09826 2.09823 2.08991 2.08390 2.08620 2.92065 2.09824 2.09807 2.92114 2.09836 2.09829 2.91818 2.09629 2.09618 2.09101 2.09107 2.08938 2.02754 2.01813 1.98567 2.12492 2.11889 1.97105 2.00297 1.98010 2.16577 2.10221 1.95236 1.93678 1.94514 1.87918 1.93167 1.90629 1.86215 1.94192 1.87508 1.93293 1.91182 1.93321 1.86632 1.99800 1.89180 1.87801 1.91971 1.91568 1.85480 1.94555 1.90935 1.90922 1.90575 1.92713 1.86502 1.94118 1.91047 1.89966 1.92411 1.91602 1.87090 1.93914 1.92129 1.90608 1.92243 1.90858 1.86471 2.15412 1.93727 2.18937 1.96030 1.91963 1.91280 1.90660 1.90911 1.85224 1.97053 1.90786 1.91056 1.90833 1.90840 1.85456 1.98038 1.90737 1.90537 1.90636 1.90644 1.85366 1.93453 1.80537 1.89207 1.95841 1.94192 1.92609 1.97544 1.90803 1.90778 1.90745 1.90710 1.85412 1.98050 1.90608 1.90660 1.90656 1.90627 1.85354 1.91285 1.93420 1.93708 1.88687 1.88747 1.90407 1.97723 1.90727 1.90774 1.90656 1.90709 1.85388 1.97942 1.90764 1.90779 1.90569 1.90555 1.85353 1.97177 1.90510 1.90530 1.91144 1.91235 1.85417 1.93623 1.93685 1.94732 1.87779 1.88147 1.88140 -0.01819 -3.08846 -1.47889 2.70204 0.65721 -0.02466 2.71268 -2.75007 -0.01273 -3.00055 -0.83919 1.19731 -1.80503 0.35634 2.39283 0.95252 3.11389 -1.13280 2.98183 -1.20884 0.82358 1.80329 -2.38738 -0.35496 -0.95575 1.13676 -3.11400 2.80235 0.65250 -1.34654 1.57475 -0.57510 -2.57414 -1.19281 2.94052 0.94148 -2.28855 0.92612 -1.08795 2.12672 1.69502 -1.37350 -0.94890 1.16057 -3.08520 -3.11795 -1.00848 1.02894 1.12012 -3.05360 -1.01618 0.94925 3.07969 -1.16383 -1.12134 1.00909 3.04876 3.10734 -1.04541 0.99426 3.12964 1.00220 -1.02774 -1.01881 3.13694 1.10700 1.01597 -1.11146 -3.14141 0.96029 3.09465 -1.14645 -1.15128 0.98308 3.02516 3.08625 -1.06257 0.97951 -0.95830 -3.09200 1.14696 -3.08081 1.06868 -0.97554 1.14516 -0.98854 -3.03276 -3.12806 -0.99985 1.02490 -0.99322 1.13498 -3.12345 1.02722 -3.12776 -1.10301 -3.13340 -1.00137 1.01912 1.02184 -3.12932 -1.10883 -1.00195 1.13007 -3.13262 -3.13375 -1.00321 1.01954 1.01685 -3.13580 -1.11305 -1.00368 1.12686 -3.13358 -3.05303 1.14909 -0.96943 -1.04432 -3.12539 1.03928 1.12335 -0.95771 -3.07623 -3.13416 1.01760 -1.00272 1.01817 -1.11326 -3.13358 -1.00388 -3.13531 1.12756 -3.13900 1.01412 -1.00790 -1.00784 -3.13790 1.12326 1.01257 -1.11750 -3.13952 -3.13763 1.01484 -1.00699 -1.00717 -3.13788 1.12347 1.01410 -1.11661 -3.13845 3.14017 1.00913 -1.01067 -1.01122 3.14092 1.12112 1.00829 -1.12275 3.14063 -1.04353 1.04301 3.14150 1.08395 -3.11269 -1.01420 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0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00014 -0.00014 -0.00021 -0.00032 0.00021 0.00014 0.00067 0.00061 0.00071 0.00062 0.00077 0.00087 0.00078 0.00035 0.00045 0.00037 -0.00030 -0.00027 -0.00026 -0.00052 -0.00049 -0.00048 -0.00014 -0.00011 -0.00011 0.00131 0.00134 0.00128 0.00159 0.00161 0.00155 0.00124 0.00126 0.00120 -0.00068 -0.00066 -0.00108 -0.00106 -0.00067 -0.00065 -0.00025 -0.00024 -0.00025 -0.00034 -0.00033 -0.00034 -0.00031 -0.00030 -0.00031 -0.00006 -0.00002 -0.00011 -0.00012 -0.00008 -0.00016 -0.00003 0.00001 -0.00007 0.00001 0.00003 0.00008 0.00005 0.00007 0.00013 0.00001 0.00004 0.00009 -0.00006 -0.00006 -0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00019 0.00016 0.00019 0.00015 0.00012 0.00015 0.00020 0.00017 0.00021 0.00002 -0.00003 -0.00003 0.00000 -0.00005 -0.00005 -0.00002 -0.00007 -0.00007 -0.00012 -0.00007 -0.00008 -0.00007 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00029 0.00026 0.00025 0.00025 0.00022 0.00021 0.00025 0.00023 0.00022 -0.00009 -0.00007 0.00000 -0.00015 -0.00013 -0.00005 0.00000 0.00001 0.00009 -0.00007 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00015 0.00013 0.00013 0.00012 0.00010 0.00011 0.00012 0.00009 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 0.00002 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00015 0.00016 0.00017 0.00015 0.00017 0.00017 0.00015 0.00016 0.00017 2.89244 2.85326 2.64675 2.83486 2.36087 2.86321 2.88329 2.88559 2.89318 2.87752 2.93455 2.08459 2.09552 2.93058 2.09590 2.08567 2.92427 2.08797 2.09434 2.92335 2.09529 2.09155 2.92415 2.09199 2.09239 2.09197 2.09741 2.91945 2.09344 2.09500 2.91970 2.09765 2.09791 2.91991 2.09812 2.09809 2.89314 2.08192 2.08685 2.92047 2.09782 2.09807 2.92024 2.09826 2.09823 2.08992 2.08391 2.08619 2.92066 2.09825 2.09807 2.92115 2.09836 2.09828 2.91819 2.09629 2.09618 2.09101 2.09106 2.08939 2.02764 2.01816 1.98592 2.12501 2.11881 1.97091 2.00285 1.97984 2.16580 2.10190 1.95279 1.93677 1.94519 1.87912 1.93172 1.90631 1.86209 1.94190 1.87513 1.93300 1.91183 1.93315 1.86627 1.99807 1.89184 1.87799 1.91963 1.91562 1.85484 1.94548 1.90931 1.90928 1.90581 1.92713 1.86500 1.94126 1.91046 1.89963 1.92410 1.91603 1.87086 1.93916 1.92132 1.90607 1.92241 1.90859 1.86469 2.15413 1.93719 2.18943 1.96032 1.91961 1.91279 1.90659 1.90917 1.85220 1.97055 1.90783 1.91059 1.90830 1.90841 1.85456 1.98037 1.90739 1.90536 1.90639 1.90642 1.85365 1.93442 1.80536 1.89205 1.95846 1.94193 1.92616 1.97547 1.90801 1.90778 1.90743 1.90711 1.85412 1.98050 1.90607 1.90661 1.90654 1.90629 1.85354 1.91299 1.93413 1.93706 1.88682 1.88749 1.90406 1.97725 1.90727 1.90773 1.90657 1.90708 1.85388 1.97943 1.90763 1.90779 1.90568 1.90556 1.85353 1.97178 1.90510 1.90529 1.91143 1.91235 1.85417 1.93621 1.93687 1.94732 1.87780 1.88147 1.88139 -0.01823 -3.08848 -1.47903 2.70190 0.65700 -0.02498 2.71289 -2.74992 -0.01206 -2.99995 -0.83848 1.19793 -1.80426 0.35720 2.39361 0.95287 3.11434 -1.13244 2.98154 -1.20910 0.82332 1.80277 -2.38787 -0.35544 -0.95590 1.13665 -3.11411 2.80366 0.65384 -1.34526 1.57634 -0.57349 -2.57259 -1.19158 2.94179 0.94268 -2.28923 0.92545 -1.08902 2.12566 1.69435 -1.37415 -0.94915 1.16033 -3.08545 -3.11829 -1.00880 1.02860 1.11981 -3.05389 -1.01649 0.94918 3.07966 -1.16394 -1.12147 1.00901 3.04860 3.10731 -1.04539 0.99419 3.12964 1.00223 -1.02766 -1.01876 3.13701 1.10712 1.01599 -1.11142 -3.14131 0.96023 3.09459 -1.14653 -1.15130 0.98306 3.02513 3.08622 -1.06260 0.97947 -0.95811 -3.09184 1.14715 -3.08066 1.06880 -0.97539 1.14536 -0.98837 -3.03255 -3.12804 -0.99988 1.02487 -0.99322 1.13493 -3.12351 1.02720 -3.12783 -1.10308 -3.13352 -1.00145 1.01904 1.02177 -3.12934 -1.10885 -1.00202 1.13006 -3.13264 -3.13346 -1.00295 1.01979 1.01709 -3.13558 -1.11284 -1.00342 1.12709 -3.13336 -3.05312 1.14902 -0.96942 -1.04447 -3.12552 1.03922 1.12335 -0.95770 -3.07614 -3.13423 1.01756 -1.00276 1.01812 -1.11328 -3.13359 -1.00392 -3.13532 1.12755 -3.13885 1.01425 -1.00777 -1.00771 -3.13780 1.12336 1.01269 -1.11740 -3.13942 -3.13765 1.01484 -1.00699 -1.00716 -3.13786 1.12350 1.01410 -1.11660 -3.13842 3.14025 1.00921 -1.01059 -1.01115 3.14099 1.12120 1.00835 -1.12269 3.14070 -1.04338 1.04318 -3.14152 1.08410 -3.11252 -1.01403 3.11142 -1.08521 1.01328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.005841 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 16 12 5 6 7 8 12 9 24 25 10 26 27 13 28 29 11 30 31 11 32 33 34 35 14 36 37 15 38 39 17 40 41 19 42 43 18 44 45 20 46 47 48 49 50 21 51 52 22 53 54 23 55 56 57 58 59 1.5307 1.5097 1.4007 1.5001 1.2493 1.515 1.5258 1.527 1.5311 1.5227 1.5529 1.1031 1.1089 1.5508 1.1091 1.1037 1.5474 1.1049 1.1083 1.547 1.1088 1.1068 1.5474 1.107 1.1072 1.107 1.1099 1.5449 1.1078 1.1086 1.545 1.11 1.1102 1.5451 1.1103 1.1103 1.531 1.1017 1.1043 1.5454 1.1101 1.1102 1.5453 1.1104 1.1103 1.1059 1.1028 1.104 1.5455 1.1103 1.1103 1.5458 1.1104 1.1104 1.5442 1.1093 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A114 A115 A116 12 1 1 5 5 6 1 1 4 4 8 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 13 13 28 6 6 6 11 11 30 7 7 7 11 11 32 9 9 9 10 10 34 2 2 3 8 8 8 14 14 36 13 13 13 15 15 38 14 14 14 17 17 40 2 2 2 19 19 42 15 15 15 18 18 44 17 17 17 20 20 46 16 16 16 48 48 49 18 18 18 21 21 51 20 20 20 22 22 53 21 21 21 23 23 55 22 22 22 57 57 58 2 4 4 4 4 4 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 6 7 6 7 7 8 12 8 12 12 9 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 3 5 5 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 19 42 43 42 43 43 18 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 23 55 56 55 56 56 57 58 59 58 59 59 116.1694 115.6303 113.7706 121.7492 121.4036 112.9331 114.7616 113.4515 124.0895 120.4478 111.8622 110.9694 111.4484 107.669 110.6763 109.2222 106.6932 111.2637 107.434 110.7487 109.5392 110.7648 106.9322 114.4768 108.3924 107.6018 109.9915 109.7606 106.2721 111.4717 109.3975 109.3902 109.1917 110.4167 106.8579 111.2217 109.4616 108.8424 110.2432 109.7799 107.1949 111.1044 110.082 109.2103 110.1474 109.3538 106.8402 123.4218 110.9973 125.4415 112.317 109.9868 109.5953 109.2403 109.3839 106.1253 112.9029 109.3126 109.4672 109.3392 109.3431 106.2583 113.4671 109.2842 109.1696 109.2264 109.2308 106.2068 110.8404 103.4402 108.4078 112.2084 111.2637 110.3568 113.1842 109.3219 109.3077 109.289 109.2686 106.2331 113.4744 109.2103 109.2399 109.2377 109.2215 106.2003 109.5985 110.8215 110.9867 108.1099 108.144 109.0951 113.287 109.2785 109.3056 109.238 109.2685 106.2196 113.4126 109.2995 109.308 109.1879 109.1802 106.1996 112.9741 109.1541 109.1654 109.5175 109.5694 106.236 110.9378 110.9733 111.5732 107.5893 107.8005 107.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 4 4 8 8 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 18 18 18 51 51 51 52 52 52 20 20 20 53 53 53 54 54 54 21 21 21 55 55 55 56 56 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 16 16 16 5 5 5 5 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 5 19 42 43 8 12 8 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 2 3 2 3 2 3 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 14 36 37 14 36 37 14 36 37 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 18 44 45 18 44 45 18 44 45 48 49 50 48 49 50 48 49 50 20 46 47 20 46 47 20 46 47 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 23 55 56 23 55 56 23 55 56 57 58 59 57 58 59 57 58 -1.0422 -176.9556 -84.7339 154.8154 37.6552 -1.413 155.4248 -157.5672 -0.7294 -171.9191 -48.0819 68.6006 -103.4206 20.4166 137.0991 54.5754 178.4126 -64.9049 170.8464 -69.2613 47.1878 103.321 -136.7867 -20.3376 -54.7607 65.1316 -178.4193 160.5627 37.3855 -77.1512 90.2266 -32.9506 -147.4873 -68.3432 168.4795 53.9428 -131.124 53.0627 -62.3347 121.852 97.1176 -78.6957 -54.3682 66.4957 -176.7692 -178.6453 -57.7814 58.9537 64.178 -174.9582 -58.2231 54.3878 176.453 -66.6828 -64.2483 57.8168 174.6811 178.0373 -59.8975 56.9668 179.315 57.4219 -58.8854 -58.3734 179.7336 63.4263 58.211 -63.682 -179.9893 55.0206 177.3105 -65.6869 -65.9635 56.3263 173.329 176.8293 -60.8809 56.1218 -54.9066 -177.1585 65.7162 -176.5173 61.2308 -55.8945 65.6128 -56.6392 -173.7644 -179.2246 -57.2873 58.7222 -56.9075 65.0297 -178.9607 58.8554 -179.2074 -63.1978 -179.5307 -57.3744 58.3911 58.547 -179.2967 -63.5312 -57.4078 64.7485 -179.486 -179.5506 -57.4799 58.4152 58.2611 -179.6683 -63.7732 -57.5064 64.5643 -179.5407 -174.9255 65.838 -55.544 -59.8353 -179.0717 59.5463 64.3635 -54.8729 -176.255 -179.5743 58.3039 -57.4519 58.3366 -63.7851 -179.5409 -57.5182 -179.64 64.6042 -179.8513 58.1049 -57.7486 -57.7448 -179.7886 64.3579 58.016 -64.0278 -179.8813 -179.7732 58.1463 -57.6963 -57.7068 -179.7873 64.3701 58.1035 -63.9771 -179.8197 179.9187 57.8189 -57.907 -57.9387 179.9615 64.2356 57.7707 -64.329 179.945 -59.7898 59.7602 -180.0053 62.1059 -178.3442 -58.1097 178.2627 -62.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.02379 0.23336 0.14056 0.06245 0.03985 -0.16856 -0.38307 -0.02838 0.34142 -0.31703 -0.56074 -0.23336 -0.20887 0.12653 -0.24891 -0.19276 0.02681 0.07873 0.18280 0.10700 -0.10574 0.12936 0.04197 -0.00369 0.07816 -0.02475 -0.01810 -0.00161 -0.00002 0.00275 0.00341 -0.00172 0.01172 0.00235 -0.00728 -0.00105 -0.00587 0.00464 -0.00244 -0.00329 0.00450 -0.00433 -0.00394 -0.00088 -0.00042 0.00172 0.00084 -0.00076 -0.00061 -0.00004 0.00006 -0.00016 0.00011 0.00001 0.00000 0.00001 0.00009 0.00010 0.00001 0.00008 0.00010 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00018 0.00017 0.00030 -0.00056 0.00028 0.00026 0.00096 0.00002 0.00311 -0.00038 -0.00025 0.00021 -0.00048 -0.00270 -0.00245 0.00022 0.00127 0.00112 0.00514 0.00035 0.00739 -0.00807 0.01223 0.00718 -0.01056 -0.01034 -0.00905 -0.00995 -0.00307 -0.01455 -0.00339 0.00052 -0.00042 -0.00019 0.00029 0.00096 0.00004 0.00042 -0.00040 0.00381 -0.00499 0.01484 0.02117 -0.06195 -0.04817 0.02230 0.01867 -0.03374 0.05433 -0.00545 0.02481 0.04632 0.00066 0.00457 -0.06024 -0.02439 0.05962 -0.02271 0.01232 0.02212 -0.07063 -0.07128 -0.00797 -0.05524 -0.01315 -0.02117 -0.01725 -0.01614 0.04764 0.00161 -0.00229 0.00531 -0.03610 -0.08503 -0.00330 0.00684 0.00104 -0.00524 -0.00522 -0.01552 -0.00589 0.02788 0.21990 -0.06187 -0.07209 -0.42389 -0.07383 -0.18367 -0.01692 -0.04268 -0.00784 0.01625 -0.07061 0.04770 0.02333 -0.01861 -0.21159 -0.08770 -0.43657 -0.15184 -0.85002 -0.18582 0.53563 0.06921 -0.16032 0.57111 -0.57354 -0.03681 -0.05327 -0.41540 -0.06725 0.41851 0.15524 0.19233 0.18671 -0.16690 0.26923 0.03173 0.36928 0.07107 0.05128 0.12060 -0.18451 -0.09135 0.38652 0.06561 1.04265 -0.70971 -0.76249 -0.26432 0.15750 -0.08035 -0.40339 -0.09965 -0.06353 -0.05400 -0.25968 0.01919 -0.08610 0.01843 0.08687 0.00016 -0.01847 -0.10913 -0.43526 -0.35219 0.08667 -0.22007 0.19983 0.54400 0.52078 0.00317 -0.30111 -0.14754 0.48041 -0.09475 -0.55973 0.32294 -0.09334 -0.42975 -0.47132 0.32520 0.39080 -0.08603 0.05411 -0.39419 0.01914 0.13621 -0.00017 -0.00289 0.13209 -0.20418 0.01794 -0.03765 -0.19185 0.20772 -0.49039 0.17731 -0.27701 -0.33806 0.32523 -0.02125 -0.10201 -0.27065 0.40200 -0.43297 -0.14883 -0.43542 0.11323 -0.14942 -0.45194 -0.32615 -0.33788 -0.21627 -0.24025 0.00075 0.39033 0.16956 0.05421 0.34954 -0.25726 0.16075 0.32635 0.23483 -0.17996 -0.65804 -0.13338 0.06134 0.28791 0.56929 -0.21023 -0.76441 0.08562 -0.12246 0.00169 -0.27307 0.09310 -0.24212 -0.11632 -0.25263 -0.16891 0.01704 -0.06763 0.06602 -0.11136 0.05832 -0.02657 -0.07764 -0.01490 0.60368 1.85003 -0.64226 0.24499 -0.25658 0.15708 -0.04682 -0.55812 -0.33263 -0.15931 -0.07250 0.41647 1.01629 -0.04065 -0.74841 0.58074 0.87990 0.30012 0.22591 -0.05196 0.08322 0.00914 -0.01861 0.03375 0.08698 0.05127 -0.06723 0.07552 0.03186 0.00952 0.07343 -0.06908 -0.05442 0.00668 -0.00587 -0.00998 -0.01876 0.00890 -0.06058 -0.01207 0.03427 0.00534 0.03140 -0.03206 0.01843 0.02527 -0.04415 0.05255 0.06954 0.05228 -0.01821 -0.00535 0.00664 0.01633 0.00989 -0.00320 -0.00051 0.00075 -0.00102 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -2.1045 -0.7084 3.5046 4.1488 -156.4987 -137.8222 -147.2754 -4.1879 18.4344 6.2074 -9.2999 9.3765 -0.0766 -4.1879 18.4344 6.2074 85.3200 4.8389 -22.6621 37.7849 -16.9595 54.8937 16.1663 7.5375 9.7406 22.2704 -18453.8318 -2170.8298 -1448.3336 -147.6218 258.3729 -82.3741 71.5654 -96.5484 8.7674 -3302.5200 -3342.9193 -592.9951 79.7907 25.8429 -2.5534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,19,22,16,21,20,18,17,15,14,11,9,10,13,6,7,8,12,4,5,3,2,1/E:(12,13)(15,16)/CRV:18.3,21.1/rA:59OOO1CCCCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s13;s14;s2;s15;s17;s16;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3897952 0.0685446 0.0649496 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= 284 284 285 285 286 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 109402 LenC2= 16609 LenP2D= 49767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.01D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 282 283 283 284 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1007.39479124598 -1007.61744478731 -0.222653541331 -1007.85358442339 -0.236139636078 -1006.31357540813 1.540009015259 -1007.82897755512 -1.515402146992 -1008.01153475368 -0.182557198561 -1008.01199429268 -0.000459538998 -1008.01260604100 -0.000611748317 -1008.01267036845 -0.000064327453 -1008.01277716767 -0.000106799215 -1008.01277911331 -0.000001945639 -1008.01277873603 0.000000377281 -1008.01278044148 -0.000001705456 -1008.01278061297 -0.000000171490 -1008.01278061681 -0.000000003841 -1008.01278061695 -0.000000000136 -1008.01278061695 -0.000000000002 -1008.01278062 17 1.003666498415e+03 -6.340425725705e+03 2.331814830477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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. -8.27992375e-01 -2.78695415e-01 1.37879999e+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 8 8 8 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 1 1 1 1 1 1 0.025538900 -0.000945135 -0.032889547 -0.011001234 -0.014832435 0.008929843 0.033219056 0.047299639 -0.040897211 -0.004834066 0.000964172 0.007080258 -0.001989686 0.004466555 0.001309756 -0.003763483 -0.002937585 -0.006374901 0.005654370 0.004182085 0.000812996 -0.002405484 -0.003036003 -0.004169409 -0.008337946 -0.005401247 0.003085141 0.000495728 0.004539772 0.009250439 -0.001506939 -0.003153964 0.006999696 -0.024990706 -0.045036655 0.027628465 -0.002593846 0.001159576 -0.000257303 0.001165195 0.000267894 0.005357219 -0.000698127 0.000255494 -0.006777972 -0.008655504 0.004660177 0.005808092 0.000937104 0.000105918 0.006779319 -0.001053058 0.000023528 -0.006845981 0.010513309 0.002797462 -0.000168055 0.000778493 0.000067289 0.006618769 -0.002165378 -0.000013410 -0.006076226 -0.001023030 0.000009428 0.000838525 -0.006041278 -0.000048692 -0.001442071 0.000990454 0.001356215 0.001615075 0.001307137 0.000873130 0.002093218 -0.001630230 -0.002231781 -0.000307957 -0.002180039 -0.000271363 -0.001389355 0.000828628 0.001206622 0.003433818 0.000598880 0.000526402 0.002325502 0.006252237 -0.005872756 0.003153509 -0.000549752 -0.001366608 0.000147458 0.001355679 -0.000751686 0.001369930 0.001443519 -0.003057970 -0.001470617 -0.000567437 -0.000103733 0.000847118 0.001425339 -0.001039958 -0.001328691 -0.001623342 -0.001017854 -0.001969674 -0.003786030 0.006329511 -0.006692615 -0.000018131 0.001833239 0.000033217 -0.000070302 -0.002087100 -0.000108614 0.000039262 -0.002177127 0.000086674 0.000011713 0.001920324 -0.000059432 0.003027817 0.006730405 0.001194274 0.000941128 0.002080953 0.002014627 0.000066766 0.001996446 0.000032864 0.000101850 -0.002089041 -0.000011940 -0.000007503 0.002077990 0.000054532 0.000049276 -0.002127653 0.000071610 -0.000614894 0.004870664 0.003603243 -0.000140770 0.001002729 -0.002208120 -0.001665377 -0.003870326 0.003646309 0.000040521 -0.002098664 -0.000054930 -0.000009738 0.002055708 -0.000032912 -0.000033284 0.002273858 0.000145860 0.000022700 -0.002296899 0.000148833 0.000873353 -0.001231011 -0.000135397 0.000841768 0.001230854 -0.000120266 0.001182708 -0.005743277 0.003697826 0.001072802 0.005754420 0.003688478 -0.006819104 -0.000078522 -0.002113298 0.047299639 0.008325255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.03043278890 -1008.03044164247 -0.000008853576 -1008.03044157365 0.000000068825 -1008.03044167924 -0.000000105596 -1008.03044169604 -0.000000016797 -1008.03044169913 -0.000000003095 -1008.03044169963 -0.000000000497 -1008.03044169963 0.000000000001 -1008.03044170 8 1.002732300622e+03 -6.244115947707e+03 2.284293443992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808649 -18.763531 -18.761914 -10.029224 -9.966556 -9.960041 -9.958095 -9.901176 -9.898312 -9.897514 -9.897300 -9.894741 -9.893909 -9.893154 -9.891988 -9.889623 -9.887285 -9.885699 -9.885433 -9.884616 -9.883715 -9.883310 -9.877529 -1.009088 -0.953200 -0.931352 -0.749921 -0.735178 -0.722786 -0.709282 -0.697908 -0.674999 -0.671912 -0.658022 -0.641028 -0.614432 -0.588298 -0.563623 -0.554356 -0.539559 -0.531017 -0.517457 -0.509844 -0.506894 -0.506040 -0.482830 -0.450018 -0.431531 -0.428658 -0.424848 -0.416969 -0.407341 -0.403443 -0.397917 -0.390710 -0.386179 -0.381935 -0.378648 -0.370676 -0.366607 -0.361128 -0.356700 -0.353255 -0.347829 -0.345635 -0.341387 -0.338706 -0.332576 -0.328614 -0.323741 -0.316616 -0.312058 -0.303238 -0.300441 -0.296139 -0.293353 -0.291385 -0.283263 -0.282137 -0.277825 -0.275342 -0.272647 -0.271987 -0.270104 -0.269715 -0.258192 -0.254829 -0.253331 -0.227855 -0.205390 -0.055018 0.028982 0.041389 0.066454 0.070120 0.078145 0.084929 0.089004 0.090745 0.092410 0.101080 0.104465 0.109525 0.112234 0.117127 0.117837 0.124888 0.129890 0.133272 0.135302 0.139625 0.140817 0.144307 0.147261 0.150789 0.153006 0.160673 0.161939 0.163807 0.166988 0.169918 0.173185 0.176800 0.178900 0.180291 0.180445 0.185459 0.187385 0.190794 0.193100 0.194517 0.197196 0.198658 0.202452 0.202756 0.206566 0.209608 0.220460 0.224551 0.227820 0.228988 0.232262 0.234289 0.236652 0.242950 0.243692 0.251782 0.255867 0.264441 0.267289 0.273627 0.278598 0.279998 0.280711 0.290394 0.296335 0.300000 0.302462 0.307640 0.309318 0.309720 0.310529 0.319864 0.323003 0.329361 0.333145 0.337108 0.344110 0.351938 0.354931 0.359728 0.370876 0.376185 0.380171 0.386218 0.387310 0.402561 0.412234 0.416913 0.420225 0.425863 0.430070 0.439193 0.444046 0.445574 0.456964 0.461187 0.471764 0.477186 0.483251 0.492824 0.495013 0.497211 0.505346 0.511526 0.517346 0.518844 0.527338 0.534688 0.542934 0.551817 0.558124 0.579432 0.584979 0.609275 0.626013 0.638207 0.667228 0.701375 0.722112 0.732390 0.748749 0.770789 0.804615 0.834029 0.835396 0.839695 0.844850 0.858000 0.866359 0.872797 0.880209 0.891772 0.911781 0.916657 0.938493 0.947766 0.953419 0.965942 0.969030 0.978092 0.986005 0.992923 1.004839 1.012570 1.017639 1.018474 1.031739 1.037946 1.053656 1.066228 1.068089 1.074972 1.082761 1.085958 1.090711 1.098370 1.107263 1.117751 1.131179 1.134013 1.143111 1.152618 1.159183 1.165964 1.173375 1.176123 1.183063 1.190613 1.192358 1.207284 1.222656 1.237724 1.243244 1.255451 1.279074 1.306832 1.316635 1.326847 1.358532 1.369823 1.397492 1.420858 1.462362 1.509266 1.570212 1.709556 1.741157 1.782449 22.389728 22.485247 22.497724 22.519538 22.550921 22.579527 22.585444 22.609196 22.615552 22.622771 22.639019 22.645686 22.663364 22.670275 22.679624 22.690161 22.693172 22.694180 22.704745 22.709233 41.514749 41.559999 41.565369 29.115597 29.116674 29.117147 15.954827 15.955630 15.959640 15.957316 15.955920 15.956247 15.956765 15.958197 15.956066 15.957594 15.958465 15.958118 15.957987 15.958051 15.958931 15.958136 15.958124 15.958233 15.958173 15.957731 2.469239 2.290590 2.817868 1.366387 1.355356 1.374139 1.486683 1.408713 1.395462 1.466719 1.582477 1.517823 1.537816 1.511299 1.551766 1.438576 1.522430 1.519067 1.248565 1.251308 1.284549 1.377323 1.536104 1.140283 1.191824 0.859623 1.430233 0.910654 1.330280 1.241527 1.581616 1.130567 1.237141 1.178572 1.112612 1.104148 1.048190 1.263703 1.353437 1.265876 1.223850 1.269931 1.087644 1.380198 1.248198 1.349696 1.494425 1.248192 1.120367 1.207832 1.470400 1.334096 1.504776 1.161134 1.221541 1.159643 1.139507 1.170981 1.054904 1.475108 1.416258 1.101233 2.271350 1.718210 1.683424 2.302440 2.360698 2.334221 2.261002 2.012776 1.626164 1.451332 1.064997 0.971350 1.047077 1.335148 0.935988 1.122087 1.091334 1.112945 1.411214 1.084881 1.160206 1.134114 1.127982 1.083440 1.197261 1.195540 1.503600 1.257534 1.158812 0.951418 1.337565 1.243507 1.145649 1.170849 1.327213 1.144901 1.236625 1.289644 1.313476 0.896158 1.210628 1.264385 1.312555 1.259045 1.320171 1.279488 1.100116 1.230641 1.395609 1.369070 1.380287 1.292897 1.348895 1.626249 1.159320 1.394788 1.356365 1.528975 1.391539 1.567776 1.623908 1.306882 1.383714 1.349528 1.745870 1.791482 1.725265 1.488841 1.269261 1.458757 1.485453 1.453713 1.631482 1.125879 1.571189 1.187131 1.433273 1.376156 1.551386 1.681480 1.607950 1.763523 1.555389 1.452609 1.834708 1.865634 1.407028 1.810961 1.811559 1.706697 1.733387 1.879083 1.877880 2.563282 1.944736 2.377871 2.262517 2.052816 2.274414 2.310059 2.293170 2.701991 1.975391 2.314199 1.939626 2.449694 1.960835 2.817648 2.809999 2.497714 2.594070 1.876259 2.144961 1.622921 2.201505 1.482805 1.805480 1.800487 1.954930 1.974791 1.801996 2.080326 1.901227 1.906153 1.843095 2.140014 2.369838 2.280090 2.385932 2.428603 2.613210 2.948554 2.840667 2.707854 2.836167 2.816432 2.788790 2.805544 2.871559 2.794304 2.851247 3.064175 2.945280 3.071455 2.954293 2.589064 3.056424 3.024588 3.012428 2.910345 3.046055 2.999845 2.581121 2.844648 2.865780 2.776287 2.841744 2.692156 2.599567 2.575465 2.694635 2.670166 2.730112 2.700992 2.610423 2.742191 2.684530 2.659043 2.647122 2.705245 2.578399 2.674288 2.617286 2.808040 2.729226 2.664062 2.793949 2.892450 2.871621 2.684909 2.849032 2.765662 2.921457 2.807653 2.890310 2.872871 2.922577 2.818976 2.859493 2.935898 2.984836 5.128166 5.152275 5.321236 57.418482 57.406391 57.417599 57.415943 57.417528 57.409076 57.414667 57.387763 57.403446 57.410826 57.404341 57.397851 57.390691 57.363952 57.382998 57.384302 57.376379 57.374074 57.386936 57.383052 105.848771 105.840458 105.840515 1.002732300622D+03 PT8983.500S Sat Jan 6 08:42:27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13262 0.85897 0.96816 0.97194 1.16249 1.11811 1.07394 0.35417 0.31085 0.32149 1.13235 0.85929 0.94637 0.89397 1.23735 1.13510 1.06765 0.44903 0.33184 0.21462 1.13245 0.85920 0.97492 0.83618 1.03573 1.14316 1.23327 0.31831 0.26510 0.37243 1.17441 0.81378 0.75715 0.50245 0.87501 0.88473 0.78012 -0.01200 -0.09329 -0.05151 1.17432 0.81371 0.75365 0.51018 0.84540 0.86538 0.85901 -0.02477 -0.07452 0.06741 1.17423 0.81414 0.72168 0.66579 0.90706 0.87994 0.89986 0.18679 0.13736 0.14026 1.17424 0.81411 0.72222 0.67310 0.88770 0.93276 0.86498 0.15132 0.23453 0.07847 1.17425 0.81408 0.72175 0.68063 0.85533 0.93656 0.89067 0.05287 0.28320 0.14573 1.17428 0.81421 0.72188 0.63025 0.88727 0.92413 0.85190 0.14649 0.19958 0.04538 1.17427 0.81424 0.72117 0.63441 0.90274 0.88954 0.87527 0.15413 0.11801 0.12613 1.17428 0.81425 0.72219 0.62854 0.89016 0.88160 0.89209 0.13333 0.12509 0.13959 1.17454 0.81366 0.80273 0.28679 0.76231 0.91974 0.79935 0.16763 0.09634 0.07724 1.17426 0.81411 0.72028 0.63685 0.86089 0.92591 0.88040 0.04699 0.19250 0.11789 1.17428 0.81419 0.72270 0.61857 0.86762 0.91554 0.88113 0.04371 0.22736 0.13399 1.17429 0.81419 0.72372 0.61291 0.86805 0.91478 0.87846 0.05444 0.21957 0.13978 1.17441 0.81420 0.75219 0.58986 0.92981 0.76815 0.89251 0.10769 0.09578 0.13505 1.17429 0.81420 0.72401 0.61159 0.86715 0.91492 0.87950 0.05244 0.21857 0.13808 1.17429 0.81420 0.72399 0.61124 0.86806 0.91435 0.87875 0.05205 0.21545 0.14010 1.17419 0.81437 0.72715 0.67757 0.87145 0.93340 0.93163 0.12303 0.22186 0.21633 1.17429 0.81420 0.72432 0.61058 0.86755 0.91472 0.87923 0.05111 0.20946 0.13659 1.17430 0.81422 0.72535 0.60489 0.86641 0.91447 0.87871 0.04110 0.20380 0.13688 1.17429 0.81427 0.72487 0.59919 0.86194 0.91665 0.88149 0.05686 0.20036 0.13009 1.17423 0.81433 0.72648 0.67254 0.89973 0.92140 0.89756 0.18548 0.23500 0.18335 0.51380 0.27111 0.51056 0.27562 0.51128 0.27761 0.51437 0.26086 0.50947 0.26327 0.51077 0.25172 0.51496 0.28632 0.51602 0.27848 0.51638 0.28596 0.50928 0.25271 0.51533 0.27944 0.51432 0.29051 0.51252 0.25608 0.51640 0.28778 0.51491 0.28427 0.51566 0.28049 0.51561 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1.52394916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7850 -0.9597 3.8735 4.3716 -151.8349 -137.1653 -148.1538 -4.2578 18.6455 7.4332 -6.1169 8.5527 -2.4358 -4.2578 18.6455 7.4332 105.9256 6.2032 -22.2279 45.0329 -15.2969 50.6355 18.6372 7.9316 13.2408 26.8887 -19684.8411 -2385.9543 -1417.8663 104.6865 63.7982 148.2938 75.9514 -244.5082 -9.6951 -3541.4342 -3579.4541 -618.6871 66.4486 -18.9157 73.8907 0 -1008.0304417 5.267E-9 1.399E-5 -4.5477404,6.3586908,-1.8109504,-3.1655614,13.862454,5.5263928 C01 [X(C20H36O3)] -0.7022593 -0.3775643 1.5239492 @ 0.000041144 -0.000001602 -0.000037232 0.000001625 -0.000023336 -0.000016549 -0.000000381 0.000005285 0.000005052 0.000034552 -0.000016263 -0.000017635 -0.000127056 0.000054676 0.000017661 0.000002110 0.000006671 0.000017564 -0.000021652 0.000001253 -0.000002593 0.000044125 -0.000014279 0.000001378 -0.000001996 -0.000001588 0.000000192 -0.000004139 -0.000008903 0.000003767 -0.000000513 0.000004869 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0.000003020 0.000003879 -0.000000975 0.000003338 -0.000004106 0.000001568 -0.000003887 -0.000000693 -0.000001535 0.000001192 0.000000943 0.000001013 -0.000001907 0.000003194 -0.000000387 0.000000204 0.000008930 0.000000655 0.000001384 0.000003235 0.000000128 0.000001841 -0.000002461 -0.000000810 -0.000000747 -0.000000212 0.000001282 -0.000004834 -0.000001300 0.000008675 -0.000000306 0.000005960 0.000000927 0.000001550 0.000001714 -0.000002273 -0.000006259 0.000005020 -0.000000215 0.000000701 -0.000002567 0.000000413 0.000000569 0.000001995 -0.000000187 -0.000002636 -0.000000176 0.000000723 -0.000005610 -0.000001985 -0.000000295 -0.000000756 -0.000003894 0.000000473 -0.000000189 0.000000705 0.000000224 -0.000009149 -0.000000771 -0.000001843 -0.000001877 0.000000855 -0.000005197 -0.000003441 -0.000003087 288.2121999999998 AuxInfo=1/0/N:23,19,22,16,21,20,18,17,15,14,11,9,10,13,6,7,8,12,4,5,3,2,1/E:(12,13)(15,16)/CRV:18.3,21.1/rA:59OOO1CCCCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s13;s14;s2;s15;s17;s16;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000228862 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C20H36O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,19,22,16,21,20,18,17,15,14,11,9,10,13,6,7,8,12,4,5,3,2,1/E:(12,13)(15,16)/CRV:18.3,21.1/rA:59OOO1CCCCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s13;s14;s2;s15;s17;s16;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4977.inp" -scrdir="/scratch/" chk=000228862-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 000228862 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000042 0.066270 0.022161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.686887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.0597287811 302 696 302 90 90 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 59 59 59 1.00e+00 60 F C20H36O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,19,22,16,21,20,18,17,15,14,11,9,10,13,6,7,8,12,4,5,3,2,1/E:(12,13)(15,16)/CRV:18.3,21.1/rA:59OOO1CCCCCCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s13;s14;s2;s15;s17;s16;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3897952 0.0685446 0.0649496 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= 109402 LenC2= 16609 LenP2D= 49767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.01D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 283 283 284 284 284 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1007.42586838516 -1007.63488104902 -0.209012663857 -1007.78213211526 -0.147251066247 -1006.44377379726 1.338358318000 -1007.89654777692 -1.452773979654 -1008.01682909395 -0.120281317032 -1008.02854206833 -0.011712974377 -1008.02993288128 -0.001390812959 -1008.03011064937 -0.000177768083 -1008.03012077039 -0.000010121024 -1008.03037367567 -0.000252905274 -1008.03037499974 -0.000001324076 -1008.03037443504 0.000000564706 -1008.03037646702 -0.000002031983 -1008.03037669543 -0.000000228412 -1008.03037670254 -0.000000007105 -1008.03037670280 -0.000000000259 -1008.03037670281 -0.000000000013 -1008.03037670 18 1.002732728621e+03 -6.244116314499e+03 2.284293480394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 939524096 MDV= 939335827 LenX= 939335827 LenY= 939244182 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523200 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= 620000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.14D+02 5.12D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.71D+01 2.49D+00. 177 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.11D-01 2.99D-02. 176 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 3.30D-05 3.80D-04. 71 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.04D-09 3.08D-06. 4 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.02D-13 2.81D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.01D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 783 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.823 -1.308 213.253 3.506 -0.478 202.109 328.448 -3.586 353.241 -7.699 -13.308 361.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7965.900S Sat Jan 6 09:15:53 2018 -18.80866 -18.76353 -18.76191 -10.02922 -9.96654 -9.96005 -9.95807 -9.90118 -9.89830 -9.89752 -9.89729 -9.89473 -9.89391 -9.89315 -9.89198 -9.88962 -9.88729 -9.88570 -9.88543 -9.88462 -9.88372 -9.88331 -9.87753 -1.00909 -0.95319 -0.93136 -0.74990 -0.73518 -0.72279 -0.70928 -0.69791 -0.67500 -0.67191 -0.65802 -0.64103 -0.61443 -0.58830 -0.56362 -0.55436 -0.53956 -0.53102 -0.51746 -0.50984 -0.50689 -0.50604 -0.48283 -0.45000 -0.43153 -0.42866 -0.42485 -0.41697 -0.40733 -0.40344 -0.39792 -0.39071 -0.38618 -0.38194 -0.37865 -0.37068 -0.36661 -0.36113 -0.35670 -0.35326 -0.34783 -0.34564 -0.34139 -0.33871 -0.33258 -0.32861 -0.32374 -0.31662 -0.31206 -0.30324 -0.30044 -0.29614 -0.29336 -0.29139 -0.28326 -0.28214 -0.27782 -0.27534 -0.27265 -0.27199 -0.27010 -0.26971 -0.25820 -0.25482 -0.25333 -0.22786 -0.20539 -0.05502 0.02900 0.04141 0.06645 0.07011 0.07813 0.08493 0.08900 0.09074 0.09241 0.10108 0.10446 0.10952 0.11223 0.11713 0.11784 0.12489 0.12990 0.13328 0.13531 0.13963 0.14082 0.14431 0.14726 0.15079 0.15300 0.16067 0.16194 0.16381 0.16699 0.16992 0.17319 0.17680 0.17890 0.18029 0.18044 0.18546 0.18739 0.19079 0.19310 0.19452 0.19720 0.19866 0.20245 0.20276 0.20656 0.20961 0.22046 0.22455 0.22782 0.22899 0.23226 0.23429 0.23665 0.24295 0.24369 0.25178 0.25587 0.26443 0.26729 0.27363 0.27860 0.28000 0.28071 0.29036 0.29634 0.30000 0.30248 0.30765 0.30932 0.30972 0.31053 0.31987 0.32300 0.32937 0.33315 0.33712 0.34412 0.35195 0.35494 0.35973 0.37088 0.37618 0.38017 0.38622 0.38731 0.40257 0.41224 0.41692 0.42022 0.42586 0.43007 0.43920 0.44407 0.44559 0.45697 0.46119 0.47177 0.47719 0.48325 0.49283 0.49502 0.49721 0.50535 0.51152 0.51735 0.51888 0.52736 0.53469 0.54294 0.55183 0.55813 0.57945 0.58500 0.60931 0.62608 0.63826 0.66723 0.70141 0.72213 0.73241 0.74881 0.77079 0.80462 0.83403 0.83540 0.83969 0.84485 0.85800 0.86637 0.87281 0.88022 0.89177 0.91178 0.91666 0.93849 0.94776 0.95342 0.96594 0.96903 0.97809 0.98600 0.99292 1.00483 1.01257 1.01764 1.01848 1.03174 1.03794 1.05365 1.06623 1.06808 1.07497 1.08276 1.08596 1.09071 1.09837 1.10726 1.11775 1.13118 1.13401 1.14312 1.15261 1.15918 1.16597 1.17337 1.17612 1.18306 1.19061 1.19236 1.20728 1.22265 1.23772 1.24323 1.25545 1.27907 1.30683 1.31663 1.32684 1.35853 1.36983 1.39749 1.42086 1.46236 1.50926 1.57021 1.70955 1.74116 1.78244 22.38974 22.48524 22.49772 22.51954 22.55092 22.57954 22.58544 22.60919 22.61555 22.62278 22.63902 22.64569 22.66336 22.67028 22.67962 22.69016 22.69317 22.69418 22.70476 22.70924 41.51474 41.56000 41.56537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O 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 H H H H H H -0.292521 -0.271767 -0.209482 0.351840 0.194689 -0.511533 -0.507359 -0.509788 -0.397565 -0.404152 -0.390677 0.124424 -0.378915 -0.380351 -0.390146 -0.261112 -0.386680 -0.381009 -0.666838 -0.374002 -0.352673 -0.357094 -0.696444 0.209754 0.209045 0.208097 0.222690 0.216377 0.238790 0.201650 0.204096 0.197858 0.226902 0.206008 0.191887 0.213259 0.202757 0.198027 0.199073 0.194982 0.195934 0.222085 0.236421 0.195611 0.194317 0.192227 0.191621 0.219633 0.254479 0.226199 0.189626 0.190432 0.187655 0.187210 0.194839 0.195237 0.209429 0.209621 0.215328 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 O O O C C C C C C C C C C C C C C C C C C C C -0.292521 -0.271767 -0.209482 0.351840 0.194689 -0.092735 -0.076572 -0.054621 0.008181 0.020608 0.007218 0.124424 0.037100 0.016749 0.000771 0.197394 0.003249 0.002839 0.033474 0.006056 0.022192 0.032982 -0.062067 0.00000 -6.42090149e-01 -2.95945317e-01 1.56793340e+00 2.52823377e+02 -1.30773115e+00 2.13253182e+02 3.50614394e+00 -4.78267674e-01 2.02109081e+02 -12.2011 -5.3135 -0.0014 -0.0009 0.0011 7.4299 13.4310 15.9011 23.6230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8218 15.7892 22.8281 37.3603 45.1347 46.7003 60.9855 67.6744 75.4863 79.9935 81.9374 97.8905 113.3960 122.6863 124.5090 141.3426 151.3997 155.4438 163.1332 200.0417 215.6722 222.3079 229.9153 263.5132 290.0791 291.9836 321.7530 324.6489 337.0835 368.4170 376.6144 413.1895 424.8385 434.6779 441.9848 466.0698 486.6201 520.4157 528.5467 567.2227 698.6176 713.1017 721.5691 723.6147 729.9296 741.7167 750.4280 777.9537 783.6199 799.9852 811.0173 825.4209 836.5376 847.5514 869.5048 888.1902 894.8670 900.3496 913.3303 928.0627 965.9433 980.0426 984.0698 999.6239 1005.1684 1019.8140 1021.8966 1036.8620 1045.5481 1059.1330 1067.0600 1076.1689 1079.6485 1082.6899 1086.0194 1091.6816 1093.2339 1099.9025 1121.8066 1128.4581 1138.2860 1153.6691 1180.6156 1191.4839 1207.4316 1211.1901 1224.0061 1239.9131 1242.4338 1247.4285 1252.5796 1266.9038 1269.9291 1274.2844 1278.1639 1279.9466 1288.5578 1289.2811 1298.8116 1299.8497 1302.2953 1318.8448 1324.1935 1329.1201 1335.6895 1337.9541 1339.3383 1347.3321 1353.5442 1355.4771 1358.2729 1359.4808 1388.1668 1389.4145 1419.0518 1453.6876 1456.0421 1460.4116 1460.5359 1461.8978 1463.1551 1463.8146 1464.6063 1464.6734 1467.7689 1470.3812 1474.8607 1476.4242 1477.0977 1480.4494 1483.8092 1485.0832 1488.7720 1490.5858 1638.5594 2949.7478 2950.3882 2951.9491 2953.8212 2957.9384 2963.5200 2967.1458 2969.1067 2971.7331 2974.2057 2977.1656 2980.9797 2983.3884 2985.7738 2986.7663 2987.3618 2991.8006 2993.6897 2994.0164 3003.7337 3014.4894 3025.9624 3028.8589 3031.2591 3035.3117 3038.3456 3043.0243 3049.3250 3058.9791 3063.4863 3068.3415 3068.8475 3070.7478 3086.1293 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