Gaussian 09 GINC-KIMIK2024 CBGUSER 000247154 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 412.30979999999977 0 1 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29977.inp" -scrdir="/scratch/" chk=000247154.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 000247154 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 32 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 18 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 7 8 27 4 9 10 28 21 22 19 20 13 14 19 15 16 20 15 29 30 16 31 32 33 34 35 36 19 21 23 24 20 22 25 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.7014 1.4327 1.4629 1.7067 1.7111 1.441 1.4468 1.7046 1.4292 1.4291 1.2307 1.2284 1.4868 1.4958 1.4003 1.4932 1.4861 1.4113 1.542 1.1231 1.1154 1.5393 1.1166 1.1194 1.1118 1.1169 1.1136 1.1155 1.5479 1.5527 1.5323 1.536 1.5508 1.5525 1.5321 1.5361 1.1052 1.1095 1.1091 1.1072 1.0968 1.0983 1.0998 1.0966 1.1021 1.0932 1.0969 1.0986 1.0989 1.0981 1.0986 1.0951 1.1132 1.1015 1.121 1.1164 1.099 1.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 4 4 4 9 9 10 1 2 13 13 14 15 15 16 11 11 11 15 15 29 11 11 11 16 16 31 12 12 12 13 13 33 12 12 12 14 14 35 19 19 19 21 21 23 20 20 20 22 22 25 5 5 11 6 6 12 3 3 3 17 17 37 4 4 4 18 18 39 17 17 17 41 41 42 17 17 17 44 44 45 18 18 18 47 47 48 18 18 18 50 50 51 1 1 1 53 53 54 2 2 2 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 8 27 8 27 27 9 10 28 10 28 28 21 22 14 19 19 16 20 20 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 21 23 24 23 24 24 22 25 26 25 26 26 11 17 17 12 18 18 17 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 105.183 103.774 101.2116 118.4538 113.3666 112.4437 105.2292 101.7699 102.5133 120.0229 112.601 112.1632 120.2213 120.4168 114.1564 124.7788 116.0517 110.2666 116.309 123.7142 111.2006 109.4108 110.0561 110.002 108.864 107.2222 110.8571 108.9525 109.664 110.1525 110.3356 106.7835 111.6354 107.712 109.4339 111.0092 109.4787 107.4623 111.4056 110.6448 107.5876 110.1625 110.3276 106.5688 110.5253 111.1434 107.171 109.6678 108.7796 109.489 109.5523 111.0769 107.4855 110.2668 109.4406 108.9611 117.0983 120.3827 122.4605 117.8471 119.9072 121.9308 109.3521 111.3383 103.7607 112.8435 110.0983 109.0628 109.4849 111.0657 103.5427 111.6 112.1618 108.7168 111.3464 110.9472 112.6384 106.8541 107.5353 107.2372 111.6719 110.3042 111.9438 106.6248 108.4947 107.5726 111.3205 111.0663 112.628 106.9523 107.5435 107.0449 111.4409 111.8974 111.831 106.2744 107.9066 107.1993 114.5724 114.6861 112.8022 104.8842 104.4809 104.3054 114.6948 115.2502 113.1887 104.8825 102.5084 104.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 27 3 3 3 7 7 7 8 8 8 9 10 28 4 4 4 9 9 9 10 10 10 1 1 1 2 2 2 14 14 14 19 19 19 13 13 13 19 19 19 13 13 14 14 16 16 16 20 20 20 15 15 15 20 20 20 15 15 16 16 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 21 21 23 23 24 24 19 19 19 23 23 23 24 24 24 19 19 19 21 21 21 24 24 24 19 19 19 21 21 21 23 23 23 22 22 25 25 26 26 20 20 20 25 25 25 26 26 26 20 20 20 22 22 22 26 26 26 20 20 20 22 22 22 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 27 27 27 27 27 27 27 27 27 4 4 4 28 28 28 28 28 28 28 28 28 21 21 21 22 22 22 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 53 54 55 53 54 55 53 54 55 22 22 22 56 57 58 56 57 58 56 57 58 17 37 38 18 39 40 15 29 30 15 29 30 16 31 32 16 31 32 5 17 5 17 13 33 34 13 33 34 14 35 36 14 35 36 6 18 6 18 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 5 11 5 11 5 11 3 37 38 3 37 38 3 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 6 12 6 12 6 12 4 39 40 4 39 40 4 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 121.6738 -3.4136 -120.1136 36.8945 -84.5071 156.268 149.011 27.6094 -91.6155 -73.2563 165.3421 46.1172 -4.2925 -130.1957 113.6386 -37.1655 -159.1324 79.984 75.4064 -46.5605 -167.444 -145.5879 92.4452 -28.4384 111.2009 -14.1758 -131.3484 -102.7994 20.8933 137.4116 50.4938 -71.2198 171.2104 -155.6762 82.6103 -34.9596 -51.1575 -172.5332 70.9201 152.6219 31.2462 -85.3004 -159.5403 23.2357 -6.1509 176.6251 57.6254 -64.4855 178.9809 -89.7922 148.097 31.5633 -58.3775 178.7124 62.6656 86.1485 -36.7617 -152.8085 -12.4533 174.0018 -155.0578 31.3974 -53.2337 66.9602 -174.5632 68.1348 -171.6713 -53.1947 -174.6495 -54.4556 64.021 54.6239 177.8097 -64.8041 175.291 -61.5232 55.863 -67.0608 56.1251 173.5113 108.5033 -74.3614 -129.4838 47.6515 -9.8868 167.2484 -61.7691 62.7332 -175.1583 175.3545 -60.1432 61.9653 55.6352 -179.8625 -57.754 171.9969 53.1201 -67.1073 -65.4932 175.6301 55.4026 53.7911 -65.0856 174.6869 -53.4489 64.9294 -175.3265 -172.9659 -54.5877 65.1565 67.2036 -174.4181 -54.674 108.5744 -78.0106 -129.3648 44.0502 -10.2538 163.1612 -20.0574 -143.4353 94.2937 -142.6017 94.0205 -28.2506 97.5543 -25.8236 -148.0946 173.6841 54.6222 -65.4355 -64.6717 176.2665 56.2088 55.4617 -63.6001 176.3422 -54.2596 64.5785 -175.1347 -173.1595 -54.3214 65.9653 66.1984 -174.9635 -54.6768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 348 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 58 58 58 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= 27966 NPrTT= 138226 LenC2= 24168 LenP2D= 72201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.80D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00054 0.00270 0.00304 0.00317 0.00430 0.00456 0.00505 0.00555 0.00740 0.00824 0.01010 0.01325 0.01479 0.01549 0.01706 0.02114 0.02415 0.02612 0.03282 0.03810 0.03958 0.04304 0.04455 0.04578 0.04843 0.05098 0.05158 0.05231 0.05258 0.05305 0.05381 0.05439 0.05455 0.05527 0.05532 0.05633 0.05636 0.05657 0.05682 0.05739 0.05983 0.06078 0.06115 0.06221 0.06664 0.06910 0.07208 0.07357 0.07447 0.07629 0.08095 0.08245 0.08507 0.08809 0.08973 0.09033 0.09115 0.09269 0.09405 0.10073 0.10188 0.10404 0.11014 0.11687 0.11826 0.11932 0.13751 0.14122 0.14421 0.15055 0.15184 0.15774 0.15824 0.15931 0.15974 0.15998 0.16001 0.16004 0.16008 0.16010 0.16026 0.16033 0.16062 0.16079 0.16104 0.16130 0.16215 0.16240 0.16770 0.16944 0.17533 0.18171 0.19559 0.20051 0.20412 0.21477 0.22246 0.23425 0.23700 0.25001 0.25426 0.25666 0.26707 0.26806 0.27055 0.27583 0.27825 0.28324 0.28568 0.28990 0.29105 0.29289 0.29624 0.30084 0.31234 0.31268 0.31291 0.31580 0.31694 0.31902 0.31943 0.31997 0.32039 0.32171 0.32221 0.32344 0.32415 0.32525 0.32639 0.32753 0.32917 0.33147 0.33353 0.33400 0.33492 0.33609 0.33747 0.33835 0.33874 0.33891 0.33903 0.33942 0.34032 0.34048 0.34111 0.34232 0.34368 0.34537 0.34672 0.34767 0.35301 0.37337 0.39670 0.41658 0.46554 0.48282 0.50300 0.57099 0.66779 0.83079 0.90822 0.92208 0.92705 0.99088 1.02315 1.25894 1.74345 RFO step: Lambda=-7.24960925D-07. 1 2 0.00058804 0.00000029 0.00000412 0.00000411 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 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 3.57807 3.03981 3.08755 3.59017 3.58963 3.06563 3.05686 3.59351 2.79295 2.79164 2.41879 2.41328 2.81474 2.81952 2.64494 2.79942 2.79533 2.63413 2.91341 2.09219 2.07323 2.91491 2.08135 2.09213 2.09183 2.08014 2.07315 2.09358 2.95409 2.95247 2.94452 2.93713 2.96030 2.96191 2.94216 2.93637 2.09317 2.09187 2.09668 2.08975 2.08866 2.08685 2.08323 2.08509 2.07737 2.09036 2.09033 2.08680 2.08353 2.08205 2.08290 2.08975 2.08092 2.07600 2.08463 2.07975 2.07772 2.08465 1.87601 1.86396 1.75167 2.08359 1.94249 1.91402 1.88332 1.82995 1.73573 2.10055 1.94853 1.92453 2.01363 2.02102 1.98995 2.19938 2.00614 1.91985 2.06409 2.23808 1.95048 1.89789 1.92368 1.90619 1.89826 1.88620 1.95965 1.88031 1.91267 1.92864 1.89543 1.88582 1.92698 1.88894 1.89260 1.93032 1.90827 1.91627 1.93469 1.94556 1.88793 1.88872 1.92290 1.88355 1.92320 1.99236 1.87579 1.91117 1.88531 1.87220 1.92488 1.95581 1.88095 1.92730 1.89561 1.87712 2.07133 2.07500 2.13682 2.08837 2.08304 2.11104 1.94093 1.91181 1.83392 1.96405 1.91027 1.89790 1.94976 1.91171 1.82983 1.91422 1.96976 1.88572 1.90401 1.92035 2.00556 1.87837 1.86802 1.88300 1.93162 1.93851 1.90752 1.88401 1.89950 1.90199 1.91861 1.91644 1.98822 1.87706 1.88215 1.87766 1.93617 1.95622 1.90635 1.87717 1.90562 1.88090 1.84556 1.83394 1.82235 1.96519 1.99120 1.98569 1.85310 1.84029 1.82130 1.98974 1.96506 1.97638 2.17395 -0.08151 -2.07757 0.77687 -1.30533 2.88316 2.75826 0.67607 -1.41863 -1.18083 3.02016 0.92546 -0.06246 -2.32133 1.97142 -0.85902 -2.97612 1.22050 1.12480 -0.99230 -3.07886 -2.77503 1.39105 -0.69551 1.94750 -0.23449 -2.27057 -1.81634 0.30815 2.32788 0.84361 -1.26191 2.95661 -2.76103 1.41663 -0.64804 -0.82536 -2.95289 1.28255 2.72608 0.59855 -1.44919 -2.72178 0.42936 -0.04693 3.10421 1.06610 -1.04892 -3.12680 -1.73736 2.43081 0.35292 -1.04646 3.13161 1.06349 1.71402 -0.39110 -2.45922 -0.04998 3.13301 -2.78350 0.39949 -0.95744 1.13279 -3.03825 1.14323 -3.04972 -0.93757 -3.08512 -0.99489 1.11726 0.91933 3.05783 -1.16980 3.01909 -1.12560 0.92996 -1.19848 0.94002 2.99557 1.80723 -1.34393 -2.31710 0.81492 -0.24307 2.88896 -1.13732 1.01508 3.12736 2.94059 -1.19020 0.92209 0.90707 3.05947 -1.11143 2.89000 0.83313 -1.29597 -1.22786 2.99845 0.86935 0.81393 -1.24294 2.91114 -1.09048 1.00193 3.10101 3.11791 -1.07287 1.02621 1.05922 -3.13155 -1.03247 1.95641 -1.22646 -2.17208 0.92824 -0.11022 2.99009 -0.34437 -2.46741 1.71242 -2.51554 1.64460 -0.45876 1.71326 -0.40978 -2.51314 -3.12857 1.09292 -1.01413 -0.97524 -3.03693 1.13921 1.09048 -0.97121 -3.07826 -0.93916 1.15949 -3.04051 -3.02449 -0.92583 1.15735 1.17266 -3.01187 -0.92869 0.00002 0.00005 -0.00001 -0.00006 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00005 0.00003 0.00003 0.00002 0.00000 0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 0.00002 0.00000 -0.00001 -0.00030 0.00000 0.00035 0.00007 -0.00014 0.00007 0.00003 -0.00014 0.00006 0.00008 -0.00012 0.00009 0.00003 -0.00010 0.00008 -0.00017 -0.00009 0.00008 -0.00002 -0.00005 -0.00010 -0.00012 0.00002 0.00002 0.00014 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00003 -0.00007 0.00000 0.00001 -0.00004 0.00006 0.00005 0.00008 0.00010 0.00008 -0.00022 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00010 0.00018 -0.00008 -0.00007 0.00012 -0.00006 0.00031 0.00011 -0.00027 -0.00003 -0.00009 -0.00005 0.00009 0.00002 0.00009 -0.00011 -0.00004 -0.00004 -0.00002 0.00008 -0.00009 0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00006 0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00010 -0.00013 -0.00005 -0.00002 0.00009 0.00114 0.00125 0.00103 0.00014 0.00008 0.00012 -0.00008 -0.00014 -0.00010 -0.00005 -0.00011 -0.00007 -0.00012 -0.00015 -0.00022 0.00118 0.00118 0.00110 0.00119 0.00120 0.00111 0.00128 0.00128 0.00120 -0.00016 -0.00042 -0.00027 0.00050 0.00043 0.00043 0.00013 0.00025 0.00026 -0.00034 -0.00021 -0.00021 -0.00016 -0.00009 -0.00013 0.00028 0.00035 0.00031 0.00001 0.00033 -0.00042 -0.00010 0.00000 0.00006 0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00013 0.00007 0.00009 0.00018 0.00012 0.00005 0.00021 -0.00003 0.00014 0.00001 -0.00008 -0.00005 -0.00020 -0.00029 -0.00025 -0.00006 -0.00015 -0.00011 -0.00001 -0.00008 -0.00001 -0.00006 -0.00013 -0.00006 -0.00005 -0.00012 -0.00005 0.00028 -0.00005 0.00013 -0.00019 0.00021 -0.00011 -0.00054 -0.00018 -0.00032 -0.00057 -0.00021 -0.00036 -0.00041 -0.00006 -0.00020 -0.00130 -0.00135 -0.00141 -0.00128 -0.00133 -0.00139 -0.00144 -0.00149 -0.00155 -0.00045 -0.00043 -0.00041 -0.00058 -0.00056 -0.00054 -0.00030 -0.00028 -0.00026 0.00013 -0.00004 0.00016 -0.00001 0.00016 -0.00001 0.00025 0.00024 0.00040 0.00022 0.00022 0.00038 0.00024 0.00023 0.00039 -0.00005 -0.00007 -0.00007 -0.00002 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -0.00020 3.57824 3.03974 3.08754 3.59026 3.58991 3.06556 3.05682 3.59376 2.79287 2.79152 2.41884 2.41332 2.81470 2.81951 2.64489 2.79944 2.79537 2.63407 2.91341 2.09219 2.07326 2.91491 2.08135 2.09216 2.09183 2.08015 2.07317 2.09359 2.95418 2.95244 2.94450 2.93713 2.96028 2.96193 2.94212 2.93637 2.09319 2.09188 2.09670 2.08978 2.08867 2.08684 2.08327 2.08510 2.07736 2.09037 2.09033 2.08680 2.08352 2.08206 2.08290 2.08976 2.08093 2.07602 2.08461 2.07977 2.07772 2.08464 1.87571 1.86396 1.75202 2.08366 1.94234 1.91410 1.88335 1.82981 1.73579 2.10063 1.94841 1.92462 2.01366 2.02092 1.99003 2.19921 2.00605 1.91993 2.06407 2.23803 1.95038 1.89776 1.92371 1.90621 1.89841 1.88625 1.95961 1.88030 1.91271 1.92861 1.89545 1.88584 1.92697 1.88888 1.89265 1.93031 1.90827 1.91631 1.93462 1.94556 1.88793 1.88868 1.92296 1.88360 1.92328 1.99246 1.87587 1.91095 1.88529 1.87218 1.92490 1.95583 1.88095 1.92731 1.89559 1.87712 2.07123 2.07518 2.13674 2.08829 2.08317 2.11099 1.94124 1.91192 1.83364 1.96402 1.91018 1.89785 1.94985 1.91173 1.82993 1.91411 1.96973 1.88567 1.90399 1.92043 2.00548 1.87838 1.86799 1.88305 1.93160 1.93854 1.90755 1.88402 1.89947 1.90198 1.91862 1.91646 1.98820 1.87706 1.88214 1.87767 1.93621 1.95620 1.90636 1.87715 1.90559 1.88091 1.84562 1.83396 1.82229 1.96521 1.99119 1.98568 1.85311 1.84039 1.82117 1.98969 1.96504 1.97647 2.17510 -0.08026 -2.07654 0.77701 -1.30524 2.88328 2.75818 0.67593 -1.41874 -1.18088 3.02005 0.92538 -0.06258 -2.32148 1.97120 -0.85784 -2.97494 1.22160 1.12600 -0.99110 -3.07775 -2.77375 1.39233 -0.69431 1.94734 -0.23491 -2.27084 -1.81585 0.30857 2.32831 0.84374 -1.26166 2.95687 -2.76137 1.41642 -0.64824 -0.82552 -2.95298 1.28242 2.72636 0.59890 -1.44889 -2.72177 0.42969 -0.04736 3.10411 1.06610 -1.04885 -3.12677 -1.73739 2.43083 0.35292 -1.04642 3.13174 1.06356 1.71411 -0.39091 -2.45910 -0.04993 3.13323 -2.78353 0.39963 -0.95743 1.13271 -3.03829 1.14304 -3.05001 -0.93783 -3.08518 -0.99504 1.11715 0.91932 3.05775 -1.16981 3.01902 -1.12573 0.92989 -1.19853 0.93990 2.99552 1.80751 -1.34398 -2.31697 0.81473 -0.24285 2.88885 -1.13785 1.01490 3.12704 2.94003 -1.19041 0.92173 0.90666 3.05941 -1.11163 2.88870 0.83178 -1.29738 -1.22914 2.99712 0.86796 0.81249 -1.24443 2.90959 -1.09093 1.00150 3.10060 3.11733 -1.07343 1.02567 1.05892 -3.13184 -1.03273 1.95655 -1.22649 -2.17192 0.92822 -0.11006 2.99008 -0.34412 -2.46717 1.71282 -2.51532 1.64481 -0.45838 1.71350 -0.40955 -2.51274 -3.12862 1.09285 -1.01420 -0.97526 -3.03697 1.13916 1.09043 -0.97128 -3.07833 -0.93937 1.15928 -3.04072 -3.02470 -0.92605 1.15714 1.17246 -3.01207 -0.92889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000030 0.003279 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 18 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 7 8 27 4 9 10 28 21 22 19 20 13 14 19 15 16 20 15 29 30 16 31 32 33 34 35 36 19 21 23 24 20 22 25 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.8934 1.6086 1.6339 1.8998 1.8996 1.6223 1.6176 1.9016 1.478 1.4773 1.28 1.2771 1.4895 1.492 1.3996 1.4814 1.4792 1.3939 1.5417 1.1071 1.0971 1.5425 1.1014 1.1071 1.107 1.1008 1.0971 1.1079 1.5632 1.5624 1.5582 1.5543 1.5665 1.5674 1.5569 1.5539 1.1077 1.107 1.1095 1.1058 1.1053 1.1043 1.1024 1.1034 1.0993 1.1062 1.1062 1.1043 1.1026 1.1018 1.1022 1.1058 1.1012 1.0986 1.1031 1.1006 1.0995 1.1031 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 3 3 3 7 7 8 4 4 4 9 9 10 1 2 13 13 14 15 15 16 11 11 11 15 15 29 11 11 11 16 16 31 12 12 12 13 13 33 12 12 12 14 14 35 19 19 19 21 21 23 20 20 20 22 22 25 5 5 11 6 6 12 3 3 3 17 17 37 4 4 4 18 18 39 17 17 17 41 41 42 17 17 17 44 44 45 18 18 18 47 47 48 18 18 18 50 50 51 1 1 1 53 53 54 2 2 2 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 8 27 8 27 27 9 10 28 10 28 28 21 22 14 19 19 16 20 20 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 21 23 24 23 24 24 22 25 26 25 26 26 11 17 17 12 18 18 17 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 107.4875 106.7971 100.3634 119.381 111.2964 109.6655 107.9064 104.8484 99.4503 120.3525 111.6427 110.2677 115.3724 115.796 114.016 126.0152 114.9435 109.9991 118.2635 128.2324 111.7541 108.7408 110.2189 109.2168 108.7625 108.0716 112.2794 107.7337 109.5877 110.5028 108.6001 108.0497 110.4076 108.2285 108.4382 110.5994 109.3359 109.7944 110.8498 111.4721 108.1702 108.2156 110.1741 107.9194 110.1913 114.1539 107.4748 109.5018 108.0204 107.2693 110.2877 112.0599 107.7706 110.4262 108.6107 107.5511 118.6784 118.8889 122.4305 119.6546 119.3495 120.9539 111.207 109.5388 105.0757 112.5318 109.4504 108.7416 111.7129 109.5331 104.8417 109.6767 112.8591 108.0436 109.0916 110.028 114.9102 107.6229 107.0295 107.8881 110.6736 111.0683 109.293 107.9458 108.8334 108.976 109.9284 109.804 113.9167 107.5474 107.8395 107.5822 110.9341 112.0832 109.2257 107.5537 109.1838 107.7676 105.7428 105.0772 104.4131 112.5971 114.0876 113.7717 106.1749 105.441 104.3529 114.0035 112.5895 113.2384 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 8 27 3 3 3 7 7 7 8 8 8 9 10 28 4 4 4 9 9 9 10 10 10 1 1 1 2 2 2 14 14 14 19 19 19 13 13 13 19 19 19 13 13 14 14 16 16 16 20 20 20 15 15 15 20 20 20 15 15 16 16 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 21 21 23 23 24 24 19 19 19 23 23 23 24 24 24 19 19 19 21 21 21 24 24 24 19 19 19 21 21 21 23 23 23 22 22 25 25 26 26 20 20 20 25 25 25 26 26 26 20 20 20 22 22 22 26 26 26 20 20 20 22 22 22 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 27 27 27 27 27 27 27 27 27 4 4 4 28 28 28 28 28 28 28 28 28 21 21 21 22 22 22 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 21 21 53 54 55 53 54 55 53 54 55 22 22 22 56 57 58 56 57 58 56 57 58 17 37 38 18 39 40 15 29 30 15 29 30 16 31 32 16 31 32 5 17 5 17 13 33 34 13 33 34 14 35 36 14 35 36 6 18 6 18 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 5 11 5 11 5 11 3 37 38 3 37 38 3 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 6 12 6 12 6 12 4 39 40 4 39 40 4 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 124.5584 -4.6704 -119.036 44.5113 -74.7896 165.1928 158.0368 38.7358 -81.2817 -67.6568 173.0422 53.0247 -3.5786 -133.0023 112.954 -49.218 -170.5192 69.9297 64.4464 -56.8548 -176.4059 -158.9975 79.7013 -39.8497 111.5836 -13.4353 -130.0942 -104.0688 17.6555 133.3778 48.3355 -72.3021 169.401 -158.1953 81.167 -37.1298 -47.2896 -169.1879 73.4847 156.193 34.2946 -83.0328 -155.9464 24.6007 -2.6891 177.858 61.0833 -60.0985 -179.1523 -99.5433 139.2749 20.2211 -59.9578 179.428 60.9333 98.2059 -22.4083 -140.903 -2.8636 179.5084 -159.4829 22.8891 -54.8573 64.9042 -174.0787 65.5025 -174.736 -53.7189 -176.7645 -57.003 64.0141 52.6739 175.201 -67.0245 172.9811 -64.4919 53.2826 -68.668 53.8591 171.6335 103.5465 -77.0017 -132.7603 46.6915 -13.9267 165.5251 -65.1634 58.1596 179.1848 168.4836 -68.1933 52.8319 51.9716 175.2946 -63.6802 165.5849 47.7347 -74.2537 -70.3513 171.7985 49.8101 46.6348 -71.2154 166.7961 -62.4799 57.4064 177.6749 178.6429 -61.4708 58.7977 60.6889 -179.4248 -59.1563 112.0941 -70.2707 -124.451 53.1842 -6.3154 171.3197 -19.731 -141.3724 98.1143 -144.1301 94.2286 -26.2848 98.1626 -23.4788 -143.9921 -179.254 62.6199 -58.1052 -55.8769 -174.0031 65.2718 62.4801 -55.646 -176.3711 -53.8101 66.434 -174.2086 -173.2904 -53.0464 66.3111 67.1885 -172.5674 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.30979999999977 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2453247 0.1330005 0.1021593 -18.77155 -18.77128 -18.76492 -18.74654 -18.73664 -14.03979 -14.03581 -10.00914 -9.99911 -9.97080 -9.96332 -9.95183 -9.94368 -9.94242 -9.93912 -9.93383 -9.93218 -9.92750 -9.92574 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 -2.0493 5.8645 -0.1825 6.2149 -187.5016 -197.6287 -183.2320 3.6808 -9.0819 -1.8182 1.9525 -8.1746 6.2221 3.6808 -9.0819 -1.8182 -43.5367 216.8917 -8.3045 -6.3295 116.5255 10.8491 -3.8774 27.9426 -10.6071 -56.4701 -8737.2471 -4559.9204 -1397.6829 -95.2568 -66.9537 -111.6950 58.1727 11.0056 12.1119 -2413.5007 -1701.4397 -902.4947 -66.4228 154.5287 -66.8435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.30979999999977 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2224313 0.1233278 0.0935908 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= 339 339 339 339 339 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 138226 LenC2= 23822 LenP2D= 70416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.78D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 336 336 336 336 336 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2131.65014920274 -2131.56463757978 0.085511622956 -2132.31797381792 -0.753336238138 -2130.20564990028 2.112323917640 -2132.64135059203 -2.435700691746 -2132.78991874343 -0.148568151402 -2132.81965248068 -0.029733737249 -2132.82249728830 -0.002844807625 -2132.82283886298 -0.000341574677 -2132.82288213061 -0.000043267632 -2132.82270782622 0.000174304396 -2132.82271343179 -0.000005605571 -2132.82271056841 0.000002863373 -2132.82271470640 -0.000004137982 -2132.82271484155 -0.000000135156 -2132.82271484786 -0.000000006307 -2132.82271484902 -0.000000001162 -2132.82271484908 -0.000000000059 -2132.82271484898 0.000000000106 -2132.82271485 19 2.128016173350e+03 -1.248989643496e+04 4.492706636987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 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. -8.06254206e-01 2.30725550e+00 -7.17904493e-02 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 16 16 8 8 8 8 8 8 8 8 7 7 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 0.023812044 0.064035466 0.082089244 0.017997109 0.080306851 -0.064561594 0.044852650 0.013257221 0.013097789 0.020618394 0.036981758 0.006963846 0.016108153 -0.013437869 0.063337412 -0.002101954 -0.026616504 -0.060220994 0.073012881 -0.172796854 -0.059548121 -0.129773443 0.064939209 -0.081534669 -0.172618754 -0.085797371 0.025656642 0.143538140 -0.067584233 0.081460569 -0.002265180 -0.001662525 -0.009215735 0.003637642 -0.009714786 0.006541322 -0.000979865 -0.005871399 -0.006708277 0.003811875 -0.002626848 0.009165966 -0.005397108 0.007250922 -0.009552732 -0.004467897 0.006283638 0.004421789 -0.001242624 0.002032694 -0.004956387 -0.003643065 0.002143890 0.005934317 -0.017355784 0.011569525 -0.042667177 0.006212256 0.032251549 0.041450734 0.008062829 0.016179180 -0.011785539 -0.013282614 0.011942680 0.011606511 -0.000892008 0.008107471 -0.005373797 0.002353267 -0.006643496 0.009299955 -0.004818488 0.008447972 0.003184263 -0.001972240 -0.004005560 -0.009149079 -0.027020096 0.002466225 0.099764856 0.025847125 0.026145507 -0.098400674 0.001311634 0.010428118 0.002568187 -0.012145649 -0.004208950 0.006876290 -0.000866554 -0.000046793 -0.009836025 0.001263131 0.009517793 -0.001879163 0.000376894 -0.003094076 0.002302371 0.001638195 -0.000147470 0.010397414 0.011019838 0.000167238 -0.006106836 0.000358498 -0.004923129 -0.000311349 0.000800443 -0.000594150 0.000555518 -0.002866997 0.004873341 -0.000575088 -0.000018293 0.001268812 -0.001332338 -0.004011137 -0.000366720 0.000041911 0.005348796 -0.001228072 -0.002840667 -0.000589170 0.002861411 0.003179013 0.003184590 0.004059127 -0.002145964 -0.001155684 0.003963570 0.001511731 -0.000150237 0.000437974 -0.000021899 0.004735911 0.001707480 -0.007603745 -0.003770098 -0.003295989 0.003344382 -0.001389358 0.001895818 -0.003256533 -0.003122334 0.001823432 0.001584214 -0.000601207 0.003037882 -0.002013761 0.001087810 -0.002493617 -0.000623813 -0.003189619 -0.000635392 0.006813523 0.002825631 -0.001639753 -0.013497393 0.006920894 -0.001855128 -0.011138217 0.007364435 -0.000140043 -0.015470648 -0.004303488 -0.004975750 0.013179970 -0.003796493 -0.008794894 0.009834199 -0.008293623 -0.005186384 0.016164275 0.172796854 0.034152322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2132.99738024674 -2132.99862857167 -0.001248324927 -2132.99858170278 0.000046868890 -2132.99863365430 -0.000051951519 -2132.99836446719 0.000269187109 -2132.99834783328 0.000016633907 -2132.99836902097 -0.000021187691 -2132.99836805315 0.000000967822 -2132.99836993690 -0.000001883751 -2132.99837102952 -0.000001092622 -2132.99837103261 -0.000000003083 -2132.99837103300 -0.000000000395 -2132.99837103325 -0.000000000245 -2132.99837103324 0.000000000005 -2132.99837103328 -0.000000000036 -2132.99837103 15 2.124632643052e+03 -1.218336186976e+04 4.342405748662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.318706 -88.317683 -18.810327 -18.806412 -18.795070 -18.792936 -18.791512 -18.789854 -18.741420 -18.739888 -14.045612 -14.044719 -10.010123 -10.005463 -9.968855 -9.965373 -9.956375 -9.953176 -9.952231 -9.945544 -9.945459 -9.943954 -9.942246 -9.936103 -9.908111 -9.908067 -9.889375 -9.882694 -7.909615 -7.908471 -5.929664 -5.928534 -5.927942 -5.926837 -5.926553 -5.925395 -1.005195 -1.003627 -0.957885 -0.953819 -0.927400 -0.923814 -0.907557 -0.905327 -0.882569 -0.845766 -0.755381 -0.753301 -0.728625 -0.725114 -0.720573 -0.682934 -0.638301 -0.636277 -0.629726 -0.624948 -0.613587 -0.610388 -0.590018 -0.584594 -0.558550 -0.541354 -0.521832 -0.489570 -0.485761 -0.475837 -0.461801 -0.452591 -0.450525 -0.448078 -0.444433 -0.443109 -0.438887 -0.432739 -0.430536 -0.423714 -0.422315 -0.417992 -0.412077 -0.408237 -0.406008 -0.398936 -0.391259 -0.389755 -0.386674 -0.379258 -0.369533 -0.363885 -0.359239 -0.355008 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0.354622 0.363020 0.366400 0.375242 0.379735 0.389181 0.392724 0.398516 0.404740 0.410798 0.416306 0.427335 0.433568 0.448426 0.452382 0.457123 0.462082 0.465632 0.474612 0.480769 0.490059 0.500181 0.502475 0.518891 0.524578 0.534282 0.539817 0.541780 0.560206 0.570067 0.581676 0.594758 0.596036 0.600302 0.610875 0.627169 0.644139 0.647174 0.654748 0.674234 0.684038 0.686984 0.697254 0.702559 0.711519 0.719537 0.729581 0.750331 0.753438 0.764495 0.782666 0.788844 0.797871 0.816845 0.831551 0.835102 0.847797 0.859024 0.864287 0.872273 0.880192 0.889359 0.894711 0.911121 0.913586 0.923165 0.931374 0.944105 0.957606 0.959258 0.973425 0.974276 0.985055 0.998155 1.008331 1.012361 1.024927 1.037788 1.048936 1.059085 1.069432 1.071563 1.076921 1.085432 1.091564 1.097737 1.108381 1.122240 1.127794 1.134149 1.143244 1.145498 1.162076 1.164669 1.171693 1.183452 1.199925 1.212893 1.222614 1.236437 1.244116 1.267489 1.269894 1.274816 1.289874 1.294888 1.304486 1.324458 1.338845 1.351666 1.366867 1.390906 1.410147 1.423082 1.448396 1.478626 1.524634 1.546639 1.588505 1.704722 1.726242 1.756491 1.766499 5.023082 5.032508 5.048557 5.062110 5.083904 5.089060 7.220584 7.228024 22.404137 22.416899 22.511142 22.530608 22.534914 22.558227 22.564781 22.574817 22.587262 22.601128 22.619752 22.638292 22.641985 22.665104 22.681353 22.690817 31.515958 31.534650 41.377850 41.378700 41.393864 41.401087 41.488167 41.491183 41.581428 41.585875 191.434711 191.442447 121.098372 121.098406 29.118536 29.118435 29.118698 29.119195 29.118840 29.118369 29.117157 29.117149 22.045840 22.046342 15.957911 15.957271 15.958237 15.958101 15.956899 15.952641 15.952680 15.957313 15.955652 15.958900 15.959014 15.956263 15.956323 15.956320 15.955938 15.956082 18.407166 18.407323 17.469366 17.469711 17.475736 17.475723 17.477262 17.477341 2.581967 2.585445 2.336972 2.411958 2.661594 2.657037 2.870778 2.870059 2.009121 2.175022 1.515197 1.522486 1.904120 1.930417 1.510504 1.714005 1.683402 1.662726 1.417115 1.410405 1.512072 1.695801 2.378210 2.436249 1.596578 1.430102 1.337470 1.776305 1.712572 1.539217 1.577373 1.633875 1.547452 1.354541 1.675340 1.566175 1.507159 1.599512 1.382468 1.435385 1.403963 1.157795 1.238828 1.252928 1.266173 1.476012 1.630954 1.451522 1.745617 1.610857 1.267892 1.416417 1.418145 1.312809 1.470462 1.463842 1.423902 1.608368 1.469183 1.406323 1.459087 1.500695 1.542440 1.491375 1.676021 1.493899 1.464682 1.531966 2.213402 2.243296 2.249404 2.260574 2.188829 2.202339 2.347645 2.324089 2.283857 2.314060 2.001959 2.194352 2.306753 2.208908 3.332250 3.326510 3.049344 3.081500 2.123748 2.152302 2.587974 2.627141 2.803829 2.871797 1.539678 1.570878 1.745078 1.763615 1.358429 1.340554 1.431722 1.368209 1.257181 1.346802 1.409136 1.451558 1.610594 1.216070 1.375093 1.397628 1.282319 1.399065 1.340475 1.300901 1.272949 1.203309 1.154277 1.364140 1.401348 1.287933 1.358722 1.352756 1.125518 1.133686 1.227927 1.374674 1.206803 1.368246 1.453440 1.482137 1.326504 1.366529 1.514711 1.436103 1.498561 1.356243 1.518100 1.515955 1.457232 1.503823 1.665612 2.027897 1.501836 1.467929 1.925346 1.412534 1.750119 1.708664 2.010950 1.984634 1.718758 1.367572 1.721858 1.637185 2.156051 1.819898 1.465536 1.845411 1.665371 1.874687 2.036602 1.839400 1.991499 2.009869 1.894038 2.078299 1.924453 1.952285 2.293249 2.254544 2.232879 2.254847 2.168469 2.260905 2.737426 2.465166 2.732284 2.388120 2.187636 2.564920 2.562963 2.427830 2.119229 2.430213 2.125574 2.363708 2.457707 2.153494 2.315112 2.352882 2.334580 2.356029 2.023844 2.512936 2.237342 2.415367 2.172664 2.371248 2.396895 2.303320 2.382793 2.158715 2.542822 2.494989 2.494780 2.527264 2.591874 2.593760 2.606580 2.632995 2.592342 2.350751 2.573284 2.544152 2.669022 2.706962 2.702801 2.945782 2.867500 2.808810 2.771739 2.735932 2.906420 2.901117 2.908675 2.848678 2.838776 2.816726 2.939612 2.934281 2.997968 3.050637 2.967238 2.960822 2.946490 3.036405 2.987258 2.967887 3.039230 2.882489 2.896159 3.001847 2.900269 2.891103 2.779645 2.709177 2.832619 2.946516 3.077197 2.863305 2.797695 2.825471 2.861453 2.752619 2.923105 2.825881 2.795275 2.863425 2.770557 2.879432 3.104056 3.126024 3.148255 2.971103 2.833810 2.932562 2.790253 2.937091 2.902404 2.933354 2.918226 3.435587 3.118481 3.166232 3.491133 4.086096 4.017348 4.405494 4.156608 3.445027 4.224791 3.922274 5.008508 5.000361 5.300147 5.215710 13.834232 13.840164 13.867133 13.872090 13.840449 13.825171 29.658674 29.659033 57.405025 57.403756 57.406622 57.395801 57.396122 57.405384 57.397827 57.403804 57.398602 57.397478 57.380929 57.400522 57.399150 57.385127 57.384577 57.390506 80.071030 80.072480 105.857399 105.856868 105.855700 105.855538 105.844818 105.845029 105.841987 105.842088 495.203755 495.213418 2.124632643052D+03 PT50318.700S 2018-01-28T23:15:48.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74092 1.22757 0.97446 1.00738 1.17683 0.31342 1.79837 1.79942 1.80110 0.20842 0.20811 0.20761 0.72757 0.73794 0.76932 0.34061 0.29164 0.38233 0.74092 1.22757 0.97448 1.00731 1.17769 0.30593 1.80073 1.79756 1.80080 0.20733 0.20914 0.20771 0.75796 0.71222 0.76629 0.18785 0.43326 0.39317 1.13239 0.85931 0.93791 0.94374 1.12659 1.05520 1.24879 0.40753 0.29003 0.45577 1.13240 0.85930 0.93572 0.94722 1.11525 1.05525 1.25889 0.36588 0.35592 0.48000 1.13240 0.85927 0.96062 0.86975 1.32477 1.02795 1.06885 0.44049 0.37881 0.21515 1.13238 0.85928 0.96033 0.86645 1.22116 1.12908 1.07611 0.41894 0.38132 0.22701 1.13255 0.85899 0.96441 1.00760 1.15834 1.02430 1.22768 0.41065 0.29799 0.43048 1.13247 0.85917 0.94330 1.03744 1.08038 1.17555 1.17154 0.36718 0.44122 0.42957 1.13252 0.85904 0.95905 1.02019 1.00644 1.16131 1.24787 0.28102 0.41140 0.46385 1.13250 0.85909 0.95353 1.01866 1.05977 1.17631 1.18405 0.33036 0.43427 0.42505 1.15926 0.83094 0.82179 0.73244 0.94655 1.16882 0.94107 0.05569 0.42580 0.05166 1.15930 0.83090 0.82484 0.75014 1.01321 1.09113 0.94082 0.20617 0.25459 0.06183 1.17428 0.81413 0.72683 0.66855 0.90319 0.95441 0.78271 0.09847 0.18644 0.06377 1.17427 0.81414 0.72523 0.67584 0.82059 0.94901 0.87567 0.03516 0.18361 0.13483 1.17430 0.81414 0.72633 0.67199 0.82107 0.92190 0.89357 0.07337 0.18967 0.16411 1.17430 0.81412 0.72865 0.66768 0.90832 0.93124 0.79661 0.10135 0.19722 0.08968 1.17433 0.81387 0.72848 0.49905 0.86253 0.86253 0.86984 0.05792 -0.05195 -0.00091 1.17433 0.81387 0.73002 0.48871 0.86512 0.86830 0.86380 0.03391 -0.01675 -0.01205 1.17450 0.81394 0.78578 0.29311 0.88017 0.74037 0.88031 0.01712 0.18082 0.01463 1.17454 0.81392 0.78907 0.28508 0.83278 0.77505 0.87457 0.07634 0.07467 0.02995 1.17439 0.81406 0.74323 0.65414 0.99062 0.74391 0.86209 0.23100 0.02463 0.11562 1.17440 0.81406 0.74407 0.64905 0.77615 0.91969 0.89744 0.10074 0.18300 0.12877 1.17421 0.81424 0.72227 0.72050 0.93079 0.88441 0.90942 0.21220 0.15911 0.20425 1.17421 0.81424 0.72436 0.70640 0.86494 0.94679 0.91075 0.15061 0.25363 0.16755 1.17421 0.81425 0.72305 0.71380 0.91679 0.89195 0.91672 0.19534 0.16105 0.22508 1.17422 0.81421 0.72480 0.71256 0.88839 0.91716 0.91608 0.18283 0.20292 0.18650 1.17397 0.81424 0.72088 0.84834 1.00492 1.00959 0.81611 0.22341 0.21690 0.06843 1.17395 0.81423 0.71856 0.85802 1.02050 0.99439 0.82103 0.22981 0.22494 0.07293 0.50217 0.19996 0.51366 0.30010 0.50115 0.24391 0.50053 0.20064 0.51121 0.26354 0.50017 0.24524 0.51317 0.29581 0.50977 0.25973 0.51090 0.22926 0.51063 0.25327 0.50521 0.20674 0.51503 0.26015 0.51273 0.25907 0.51125 0.25141 0.51948 0.27500 0.51153 0.25836 0.50707 0.23520 0.51571 0.28282 0.51291 0.26086 0.51117 0.24861 0.51882 0.27154 0.51114 0.25668 0.51242 0.24989 0.51445 0.27292 0.48423 0.17317 0.49411 0.21155 0.47669 0.15984 0.47909 0.16942 0.49539 0.20164 0.47454 0.16375 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 S S O O O O O O O O N N 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 1.286979 1.292070 -0.457256 -0.505825 -0.278059 -0.272060 -0.513011 -0.637814 -0.542690 -0.573600 -0.134014 -0.132929 -0.372780 -0.388352 -0.450445 -0.409175 0.184306 0.190737 0.219253 0.274026 -0.353683 -0.387370 -0.731385 -0.713472 -0.732225 -0.719669 -0.896785 -0.928361 0.297877 0.186241 0.254938 0.298832 0.225243 0.254591 0.191023 0.230493 0.259840 0.236108 0.288046 0.224825 0.228199 0.237345 0.205520 0.230110 0.257731 0.201466 0.226227 0.240217 0.209645 0.232174 0.237686 0.212631 0.342593 0.294341 0.363466 0.351491 0.302977 0.361716 0.00000 -18.79294 -18.79151 -18.78985 -18.74142 -18.73989 -14.04561 -14.04472 -10.01012 -10.00546 -9.96885 -9.96537 -9.95638 -9.95318 -9.95223 -9.94554 -9.94546 -9.94395 -9.94225 -9.93610 -9.90811 -9.90807 -9.88937 -9.88269 -7.90961 -7.90847 -5.92966 -5.92853 -5.92794 -5.92684 -5.92655 -5.92539 -1.00520 -1.00363 -0.95788 -0.95382 -0.92740 -0.92381 -0.90756 -0.90533 -0.88257 -0.84577 -0.75538 -0.75330 -0.72863 -0.72511 -0.72057 -0.68293 -0.63830 -0.63628 -0.62973 -0.62495 -0.61359 -0.61039 -0.59002 -0.58459 -0.55855 -0.54135 -0.52183 -0.48957 -0.48576 -0.47584 -0.46180 -0.45259 -0.45053 -0.44808 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74110 1.22730 0.97823 1.00530 1.17192 0.52600 1.79538 1.79598 1.79802 0.20950 0.20906 0.20910 0.67411 0.68516 0.71197 0.38659 0.35410 0.44505 0.74109 1.22730 0.97820 1.00529 1.17175 0.52317 1.79596 1.79556 1.79799 0.20813 0.21029 0.20922 0.69773 0.66532 0.71031 0.24369 0.48630 0.45954 1.13270 0.85903 0.96708 0.95486 1.04607 1.00754 1.25032 0.41162 0.30308 0.46410 1.13268 0.85907 0.96256 0.95734 1.07211 0.95409 1.28567 0.35397 0.35873 0.49629 1.13249 0.85920 0.96441 0.89138 1.31838 1.02283 1.04020 0.45221 0.38975 0.24255 1.13249 0.85921 0.96531 0.88249 1.23943 1.10069 1.04413 0.43635 0.39804 0.24368 1.13290 0.85884 0.98611 1.01671 1.14096 0.89172 1.22026 0.44972 0.31618 0.47842 1.13280 0.85901 0.96924 1.02539 0.95586 1.14339 1.17988 0.37774 0.46890 0.48608 1.13289 0.85887 0.98282 1.02071 0.87175 1.13745 1.24476 0.30262 0.45495 0.50940 1.13285 0.85893 0.97811 1.01994 0.97977 1.11749 1.16841 0.37149 0.44537 0.46646 1.15926 0.83096 0.82286 0.72430 0.94803 1.16197 0.94476 0.05567 0.42162 0.05735 1.15922 0.83100 0.82046 0.71745 1.01662 1.10607 0.94733 0.19037 0.27509 0.05858 1.17427 0.81412 0.72982 0.66146 0.90503 0.96401 0.78215 0.09256 0.18365 0.06915 1.17426 0.81414 0.72912 0.65825 0.82377 0.95073 0.87777 0.03348 0.19262 0.12770 1.17427 0.81414 0.72900 0.66111 0.82644 0.91690 0.90634 0.06708 0.18286 0.16275 1.17429 0.81413 0.73026 0.66275 0.90888 0.93835 0.79995 0.09899 0.19331 0.08847 1.17439 0.81390 0.72621 0.52512 0.85511 0.84974 0.86243 0.06380 -0.04122 0.00917 1.17440 0.81389 0.72762 0.51392 0.85462 0.85668 0.85581 0.04806 -0.01504 -0.00956 1.17458 0.81397 0.78566 0.31286 0.86940 0.73306 0.86112 0.01951 0.18106 0.02062 1.17459 0.81400 0.78765 0.29107 0.83188 0.76201 0.86215 0.08739 0.09940 0.03427 1.17444 0.81406 0.74345 0.66406 0.97610 0.73939 0.86081 0.23512 0.03010 0.12393 1.17445 0.81407 0.74358 0.66609 0.77110 0.90317 0.89924 0.09901 0.17334 0.14681 1.17425 0.81427 0.72221 0.72715 0.92766 0.87294 0.90504 0.21447 0.16097 0.20403 1.17425 0.81424 0.72488 0.70887 0.85228 0.94419 0.90707 0.14433 0.25061 0.16317 1.17425 0.81428 0.72261 0.72551 0.90715 0.88453 0.91437 0.19936 0.16643 0.22674 1.17426 0.81422 0.72508 0.71438 0.87901 0.91229 0.91182 0.17989 0.20651 0.18143 1.17432 0.81411 0.73916 0.85600 0.98822 1.00880 0.68726 0.21001 0.21146 0.07660 1.17432 0.81411 0.73864 0.85653 1.00355 0.98282 0.69758 0.21945 0.20051 0.08498 0.50656 0.19083 0.51911 0.27925 0.50695 0.23294 0.50603 0.20882 0.51310 0.26343 0.50494 0.23084 0.51835 0.27150 0.51291 0.25599 0.50919 0.22467 0.51039 0.24979 0.50440 0.21205 0.51440 0.25666 0.50938 0.26332 0.50852 0.25517 0.51612 0.27618 0.50998 0.27074 0.50722 0.22904 0.51143 0.29596 0.50930 0.26717 0.50889 0.25233 0.51537 0.26098 0.50931 0.25524 0.51141 0.26064 0.51091 0.28555 0.49252 0.17520 0.50017 0.21771 0.49055 0.16894 0.49341 0.18767 0.50072 0.21614 0.48806 0.16128 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 S S O O O O O O O O N N 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 1.076135 1.073159 -0.396409 -0.432508 -0.313422 -0.301828 -0.491813 -0.598298 -0.516224 -0.538825 -0.126773 -0.122212 -0.376217 -0.381828 -0.440887 -0.409378 0.161345 0.179615 0.228161 0.255580 -0.361443 -0.390864 -0.722995 -0.683888 -0.735236 -0.698889 -0.765947 -0.772490 0.302610 0.201631 0.260111 0.285155 0.223471 0.264227 0.210151 0.231101 0.266134 0.239818 0.283554 0.228936 0.227306 0.236309 0.207707 0.219286 0.263733 0.192613 0.223536 0.238778 0.223645 0.235452 0.227952 0.203535 0.332275 0.282121 0.340513 0.318919 0.283133 0.350667 0.00000 -5.78437711e-01 2.58008919e+00 -2.50707596e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4702 6.5579 -0.0637 6.7210 -189.2160 -196.4054 -187.1358 2.2828 -9.0462 -0.5889 1.7031 -5.4864 3.7833 2.2828 -9.0462 -0.5889 -31.1542 249.0320 -6.1981 1.6201 136.4443 11.6376 -0.1809 40.0160 -17.0063 -68.5898 -9476.1699 -5108.1251 -1486.6902 -212.4858 -57.7831 -207.5292 102.0081 2.7767 30.4856 -2623.4240 -1836.1415 -1011.1172 -67.5834 197.1577 -88.9036 0 -2132.998371 4.484E-9 2.571E-5 1.2662181,-4.0789769,2.8127588,1.6971877,-6.7256392,-0.4378643 C01 [X(C16H30N2O8S2)] -0.5784377 2.5800892 -0.0250708 @ -0.000028168 0.000050985 0.000069350 0.000035660 0.000046079 -0.000047931 0.000010581 0.000018526 -0.000035242 -0.000016444 -0.000014353 0.000027513 0.000012922 0.000014971 -0.000011866 0.000013091 0.000009804 0.000029762 0.000003691 -0.000060712 0.000005342 0.000025420 -0.000003585 -0.000013706 -0.000020665 -0.000018557 0.000010771 -0.000016516 0.000012626 0.000006163 -0.000061547 0.000038789 -0.000020832 -0.000020799 -0.000022384 0.000013406 0.000034144 0.000031878 -0.000013263 -0.000036814 0.000002029 0.000037457 0.000026059 0.000003315 -0.000026519 0.000050951 -0.000006941 0.000020205 -0.000061125 0.000028442 0.000014241 -0.000004591 0.000017502 0.000033412 0.000082835 -0.000048169 0.000059872 -0.000039363 -0.000002057 -0.000046691 -0.000016874 -0.000021967 0.000031212 0.000034172 -0.000024521 -0.000030565 0.000023226 0.000007517 0.000001061 0.000008614 -0.000057469 0.000006309 0.000016193 -0.000011852 -0.000040231 0.000007134 -0.000002762 0.000027390 0.000002155 0.000007663 -0.000079412 -0.000011066 -0.000078354 0.000086544 0.000012427 0.000001184 -0.000007284 0.000046636 0.000022685 -0.000037414 0.000002118 0.000006473 -0.000004971 0.000010449 0.000010293 0.000001273 -0.000000949 0.000000159 -0.000002574 -0.000008777 0.000005053 0.000007296 -0.000000747 0.000006515 -0.000010786 -0.000002531 0.000002384 -0.000006118 0.000011928 -0.000004819 0.000004347 0.000006931 -0.000008158 0.000008198 -0.000000336 0.000004163 0.000004143 0.000003538 0.000010835 -0.000004826 0.000001876 0.000020776 -0.000000392 -0.000030127 -0.000001903 -0.000025155 -0.000060932 -0.000062941 -0.000013380 0.000002826 0.000010293 -0.000005380 0.000006794 -0.000000856 -0.000005288 0.000005006 0.000004326 0.000001276 -0.000002002 0.000007536 0.000004022 0.000001383 0.000007552 0.000002675 -0.000014477 0.000008257 0.000005454 -0.000007484 0.000004035 -0.000009318 -0.000006540 0.000009839 -0.000006853 -0.000004262 0.000003774 -0.000004645 -0.000009030 -0.000011381 -0.000008422 -0.000004940 -0.000001926 0.000018389 0.000001149 -0.000024551 0.000019000 0.000008315 0.000019587 -0.000012759 -0.000016445 0.000014053 -0.000003130 -0.000004670 0.000020320 -0.000021128 412.30979999999977 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247154 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C16H30N2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.30979999999977 0 1 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32038.inp" -scrdir="/scratch/" chk=000247154-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 000247154 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 32 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000388 0.000105 0.084325 0.022660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.756879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3583.3250265389 356 816 356 118 118 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 58 58 58 1.00e+00 60 F C16H30N2O8S2 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 0 412.30979999999977 AuxInfo=1/0/N:23,24,25,26,27,28,13,14,15,16,21,22,19,20,17,18,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:58SSOOO1O1O1O1O1O1NNCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s1;s2;s2;;;s11;s11;s12s13;s12s14;;;s5s11s17;s6s12s18;s3s17;s4s18;s17;s17;s18;s18;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2224313 0.1233278 0.0935908 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= 27966 NPrTT= 138226 LenC2= 23822 LenP2D= 70416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.78D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 336 336 336 336 336 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -2131.70922471674 -2131.93931273960 -0.230088022859 -2131.25052353935 0.688789200254 -2130.55259117490 0.697932364449 -2130.55228887464 0.000302300254 -2131.21836323702 -0.666074362381 -2128.28080033451 2.937562902515 -2127.84017202210 0.440628312412 -2129.28107974590 -1.440907723802 -2132.66166500718 -3.380585261279 -2131.06362577785 1.598039229332 -2132.68177282809 -1.618147050245 -2132.67545058151 0.006322246581 -2132.99406457577 -0.318613994265 -2132.99566822582 -0.001603650047 -2132.99780940080 -0.002141174979 -2132.99855287230 -0.000743471501 -2132.99859070429 -0.000037831989 -2132.99860819547 -0.000017491180 -2132.99861096179 -0.000002766321 -2132.99861193534 -0.000000973549 -2132.99861239994 -0.000000464604 -2132.99861264378 -0.000000243838 -2132.99861267799 -0.000000034212 -2132.99861268543 -0.000000007436 -2132.99861268613 -0.000000000706 -2132.99861268628 -0.000000000141 -2132.99861268620 0.000000000077 -2132.99861269 28 2.124631402663e+03 -1.218336059229e+04 4.342405550404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 939524096 MDV= 939264091 LenX= 939264091 LenY= 939136914 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523156 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= 740000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.81D-14 1.00D-09 XBig12= 5.59D+02 6.65D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 5.51D+02 4.45D+00. 174 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 1.66D+00 1.37D-01. 174 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 9.23D-04 3.28D-03. 109 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 1.10D-07 1.59D-05. 11 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 8.61D-12 3.72D-07. 3 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 2.63D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 819 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.653 3.963 274.037 -4.327 -1.738 218.734 580.730 2.796 555.692 -50.564 -8.756 470.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17439.400S 2018-01-29T00:28:54.000+01:00 -88.31871 -88.31769 -18.81035 -18.80644 -18.79507 -18.79296 -18.79153 -18.78987 -18.74139 -18.73988 -14.04563 -14.04471 -10.01013 -10.00547 -9.96887 -9.96538 -9.95637 -9.95318 -9.95223 -9.94554 -9.94546 -9.94398 -9.94225 -9.93610 -9.90811 -9.90807 -9.88939 -9.88269 -7.90962 -7.90848 -5.92967 -5.92854 -5.92795 -5.92684 -5.92656 -5.92540 -1.00520 -1.00363 -0.95788 -0.95381 -0.92740 -0.92382 -0.90756 -0.90533 -0.88257 -0.84576 -0.75539 -0.75330 -0.72863 -0.72511 -0.72057 -0.68293 -0.63830 -0.63628 -0.62973 -0.62494 -0.61358 -0.61039 -0.59002 -0.58460 -0.55855 -0.54135 -0.52183 -0.48958 -0.48576 -0.47584 -0.46180 -0.45260 -0.45053 -0.44808 -0.44444 -0.44311 -0.43889 -0.43274 -0.43054 -0.42372 -0.42231 -0.41800 -0.41208 -0.40824 -0.40601 -0.39893 -0.39126 -0.38976 -0.38667 -0.37926 -0.36953 -0.36388 -0.35924 -0.35500 -0.35168 -0.34972 -0.34703 -0.33989 -0.33620 -0.33312 -0.33032 -0.32468 -0.32039 -0.31940 -0.31404 -0.31009 -0.30550 -0.29849 -0.28015 -0.27911 -0.27276 -0.26991 -0.26762 -0.26502 -0.26209 -0.25955 -0.25072 -0.24724 -0.22879 -0.21571 -0.20887 -0.20236 -0.13089 -0.12957 -0.07445 -0.06779 -0.04612 -0.04055 -0.01828 -0.01560 -0.00134 0.00481 0.04706 0.05362 0.06021 0.06269 0.07085 0.07405 0.08118 0.08927 0.09067 0.09536 0.09823 0.10451 0.10670 0.11076 0.11440 0.11973 0.12240 0.12483 0.12799 0.13022 0.13517 0.14233 0.14319 0.14699 0.14985 0.15245 0.15651 0.15785 0.16092 0.16284 0.16721 0.17134 0.17487 0.17524 0.18145 0.18654 0.19425 0.19595 0.19689 0.20467 0.21239 0.21627 0.21787 0.22125 0.23222 0.23412 0.23681 0.24155 0.24940 0.25185 0.25679 0.25967 0.26558 0.26860 0.27278 0.27956 0.29006 0.29813 0.30341 0.30714 0.31522 0.31775 0.32154 0.32399 0.33370 0.33646 0.33925 0.34907 0.35287 0.35456 0.36302 0.36635 0.37524 0.37973 0.38915 0.39273 0.39847 0.40473 0.41071 0.41629 0.42734 0.43352 0.44842 0.45234 0.45708 0.46207 0.46559 0.47459 0.48074 0.49004 0.50017 0.50243 0.51886 0.52455 0.53427 0.53981 0.54175 0.56020 0.57005 0.58166 0.59477 0.59604 0.60023 0.61088 0.62715 0.64414 0.64717 0.65476 0.67423 0.68407 0.68702 0.69724 0.70256 0.71150 0.71954 0.72956 0.75032 0.75343 0.76451 0.78263 0.78885 0.79786 0.81685 0.83154 0.83510 0.84779 0.85902 0.86429 0.87227 0.88020 0.88938 0.89470 0.91112 0.91357 0.92317 0.93137 0.94411 0.95761 0.95927 0.97342 0.97428 0.98505 0.99814 1.00833 1.01237 1.02491 1.03779 1.04891 1.05909 1.06942 1.07156 1.07691 1.08543 1.09156 1.09773 1.10839 1.12224 1.12778 1.13415 1.14326 1.14549 1.16207 1.16467 1.17170 1.18345 1.19993 1.21291 1.22261 1.23645 1.24412 1.26750 1.26989 1.27482 1.28989 1.29489 1.30448 1.32446 1.33883 1.35167 1.36687 1.39090 1.41016 1.42308 1.44840 1.47863 1.52462 1.54663 1.58846 1.70469 1.72622 1.75650 1.76655 5.02309 5.03252 5.04854 5.06210 5.08390 5.08905 7.22059 7.22804 22.40413 22.41689 22.51114 22.53061 22.53492 22.55822 22.56477 22.57481 22.58726 22.60112 22.61975 22.63829 22.64198 22.66510 22.68134 22.69081 31.51595 31.53465 41.37784 41.37869 41.39385 41.40107 41.48815 41.49117 41.58146 41.58588 191.43470 191.44244 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 S S O O O O O O O O N N 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 1.076339 1.073115 -0.396287 -0.432426 -0.313358 -0.301887 -0.491824 -0.598285 -0.516191 -0.538810 -0.126546 -0.122045 -0.376307 -0.382260 -0.440839 -0.409035 0.161863 0.179069 0.227703 0.255474 -0.362288 -0.391034 -0.723131 -0.683839 -0.735051 -0.698797 -0.766075 -0.772473 0.302718 0.201626 0.260190 0.285247 0.223481 0.264192 0.210131 0.231026 0.266353 0.239881 0.283667 0.228993 0.227357 0.236361 0.207757 0.219276 0.263740 0.192602 0.223524 0.238766 0.223631 0.235467 0.228002 0.203559 0.332320 0.282123 0.340538 0.318868 0.283152 0.350682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O O O N N C C C C C C C C C C C C C C C C 1.076339 1.073115 -0.396287 -0.432426 -0.313358 -0.301887 -0.491824 -0.598285 -0.516191 -0.538810 -0.126546 -0.122045 0.128036 0.163176 0.046835 0.032121 0.161863 0.179069 0.227703 0.255474 0.143947 0.121626 -0.051656 -0.008221 -0.049130 -0.031769 0.188906 0.180228 0.00000 3.24081258e-01 -2.62390434e+00 1.42197096e-02 3.14653285e+02 3.96275041e+00 2.74036973e+02 -4.32683709e+00 -1.73839801e+00 2.18734415e+02 -8.0761 0.0010 0.0011 0.0023 6.8621 8.9731 32.7372 39.0732 47.1082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6306 39.0146 47.0896 48.7548 63.5979 67.1756 75.7809 81.1482 87.7844 98.1826 102.8001 110.0922 120.8567 134.7209 141.5359 150.0093 163.6495 173.7352 180.9962 185.9686 196.7782 202.9755 208.0422 218.8103 227.1293 236.1497 242.1980 247.4575 254.2337 262.0775 271.0868 282.4164 301.3918 309.5990 312.5950 330.1979 339.8967 342.4281 344.9292 351.0492 356.4538 361.2042 388.1474 404.0418 411.9664 420.8008 433.5556 442.9866 461.7594 470.1727 493.3103 501.2056 531.7400 539.5825 549.7710 576.1780 583.5278 591.0802 655.9043 679.6349 717.4908 726.4391 809.4708 822.7597 829.7735 831.8270 832.0715 880.2303 887.9302 895.6445 905.1370 911.2392 923.9381 925.3419 936.7985 945.5583 951.5769 960.9197 978.9547 981.7633 1006.1180 1010.5519 1017.3653 1021.2021 1034.5817 1043.7350 1050.5047 1054.8463 1063.6967 1094.2058 1145.0456 1156.9673 1161.8899 1169.7152 1173.9276 1195.3114 1199.7108 1203.0140 1212.5095 1217.9627 1230.5948 1264.9224 1275.1060 1284.8153 1328.7371 1334.7507 1337.8874 1338.9504 1343.4918 1349.7591 1355.6547 1359.8258 1370.4836 1382.9072 1389.3730 1399.4560 1404.9366 1411.1403 1415.1708 1421.9510 1435.0710 1440.9171 1442.4812 1444.2848 1452.3288 1456.6284 1458.4859 1460.4003 1466.1048 1470.4850 1475.0170 1477.8651 1480.7189 1482.9633 1487.0218 1494.3221 1526.3870 1545.8769 2970.7148 2978.3148 2981.9242 2986.2399 2988.0411 2988.8146 2990.3594 2992.8777 2995.3921 2997.1871 3001.0422 3006.4360 3037.2400 3046.7660 3077.2593 3079.3331 3089.0676 3090.1167 3093.0433 3094.7583 3097.4038 3104.8014 3115.9197 3121.7150 3129.9751 3130.9998 3131.9367 3132.4725 3167.3507 3172.0424 6.5594 7.3381 5.1222 4.8185 7.1011 4.8845 5.3089 5.0734 3.9307 4.7524 5.2462 3.5164 1.8032 6.1877 4.0964 4.0730 2.3223 1.7240 2.7744 2.8069 3.7188 2.6783 1.8804 2.0765 2.9454 1.5633 1.3212 1.8123 3.9051 1.1262 3.0440 3.4791 4.0862 2.6792 2.7361 2.7067 7.7223 8.5286 3.1082 3.6196 3.9565 3.8303 4.1877 3.2648 2.7152 2.7092 4.2822 2.9993 3.2326 3.2651 5.8061 5.5885 3.6033 4.0224 3.7994 8.6288 7.1494 3.3369 3.3735 3.5183 6.8201 6.8126 3.8641 7.5035 3.0919 1.7108 11.6958 2.6743 2.5417 2.9070 2.9118 3.9399 3.7191 3.8074 1.9220 1.4650 1.5230 2.0419 1.7967 2.3331 2.1042 1.2586 1.4223 1.4062 1.3211 1.8762 2.0887 1.6672 1.5946 2.3226 4.1502 2.2075 2.2978 2.5194 2.2677 3.0615 2.7666 1.8272 1.4652 1.6949 1.6063 1.5122 1.4874 1.4626 1.2803 1.1373 1.2464 1.1623 1.1784 1.2339 1.6099 1.3695 1.7194 1.2100 1.2170 1.5531 1.2412 1.1016 1.3473 1.0482 1.0532 1.0746 1.0791 1.0786 1.1492 1.0712 1.0677 1.0758 1.0635 1.0710 1.0984 1.0771 1.0671 1.0777 1.0641 1.1135 5.0444 5.6734 1.0586 1.0279 1.0552 1.0259 1.0404 1.0667 1.0391 1.0669 1.0395 1.0377 1.0650 1.0656 1.1040 1.1060 1.0984 1.0990 1.0987 1.0967 1.0980 1.0991 1.0984 1.0973 1.1001 1.1073 1.1103 1.0901 1.0914 1.0979 1.1085 1.1063 0.0041 0.0066 0.0067 0.0067 0.0169 0.0130 0.0180 0.0197 0.0178 0.0270 0.0327 0.0251 0.0155 0.0662 0.0483 0.0540 0.0366 0.0307 0.0535 0.0572 0.0848 0.0650 0.0480 0.0586 0.0895 0.0514 0.0457 0.0654 0.1487 0.0456 0.1318 0.1635 0.2187 0.1513 0.1575 0.1739 0.5256 0.5892 0.2179 0.2628 0.2962 0.2944 0.3717 0.3140 0.2715 0.2827 0.4742 0.3468 0.4061 0.4253 0.8325 0.8271 0.6003 0.6900 0.6766 1.6878 1.4343 0.6869 0.8551 0.9575 2.0686 2.1182 1.4918 2.9927 1.2543 0.6975 4.7709 1.2208 1.1807 1.3739 1.4055 1.9275 1.8706 1.9208 0.9938 0.7717 0.8125 1.1109 1.0145 1.3250 1.2550 0.7573 0.8674 0.8640 0.8331 1.2043 1.3581 1.0930 1.0630 1.6384 3.2060 1.7410 1.8276 2.0310 1.8412 2.5772 2.3461 1.5581 1.2692 1.4814 1.4332 1.4256 1.4249 1.4226 1.3318 1.1938 1.3144 1.2277 1.2531 1.3245 1.7432 1.4921 1.9027 1.3634 1.3841 1.7922 1.4435 1.2925 1.5898 1.2487 1.2780 1.3146 1.3229 1.3256 1.4281 1.3392 1.3382 1.3518 1.3468 1.3644 1.4080 1.3861 1.3785 1.3964 1.3864 1.4650 6.9245 7.9882 5.5043 5.3722 5.5279 5.3902 5.4731 5.6140 5.4748 5.6308 5.4952 5.4921 5.6513 5.6750 6.0004 6.0490 6.1284 6.1398 6.1772 6.1702 6.1892 6.2019 6.2089 6.2324 6.2929 6.3576 6.4086 6.2964 6.3073 6.3471 6.5518 6.5583 0.5184 0.6241 1.3619 1.8499 2.9664 1.8858 8.4686 8.2789 12.7813 3.3358 1.9962 1.9463 0.7730 0.2749 1.6027 4.7019 1.7300 1.0249 7.6290 4.9628 0.2904 5.2827 0.7555 0.8908 2.0462 0.4838 0.8420 0.6237 0.2724 0.6992 2.5928 0.8339 1.7829 20.1502 2.6760 5.9790 0.8935 53.5591 13.9997 19.6574 2.8090 7.1797 0.8154 2.1414 2.8840 12.8471 32.9453 10.2944 10.6160 2.2651 60.4865 35.0294 8.0686 1.1860 2.8362 35.0978 39.6019 28.1367 4.4366 3.0231 0.4722 0.9838 17.0549 47.6500 3.7034 3.7375 65.2310 2.9411 12.2807 12.7843 33.3679 45.5896 14.4694 121.3291 4.2578 2.3805 21.8023 31.8429 15.4950 4.5037 96.7401 20.8576 14.3415 3.7118 41.9176 4.4785 6.4294 72.9543 56.4143 6.0400 25.5250 54.5553 7.2649 3.9414 33.0171 1.6727 21.3419 8.6539 19.9703 103.3673 18.7958 4.0553 40.0159 2.8989 1.7770 19.6354 7.3596 2.9702 14.4371 4.9334 14.0619 11.6153 66.7891 13.1084 29.4803 4.8173 88.9911 29.8697 49.8295 6.5927 8.8003 5.8649 14.9760 15.3478 34.7163 2.0871 17.4675 5.1076 13.1010 3.4064 20.0104 15.2747 10.9292 14.7910 16.9011 29.4016 153.8680 191.8531 13.4152 56.9234 16.4840 55.1089 11.8307 34.3360 12.0120 20.3451 54.9199 25.2610 9.4184 55.7981 10.2097 5.9995 18.1778 24.2085 30.7007 8.9311 25.4926 34.4103 32.2002 3.1550 24.8685 61.5593 37.0842 20.4402 8.9504 14.8317 5.5970 7.6996 16 16 8 8 8 8 8 8 8 8 7 7 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 0.02 0.02 0.10 0.00 -0.01 -0.15 0.03 0.00 0.09 -0.04 0.03 0.00 -0.07 -0.14 0.00 0.06 0.01 0.05 -0.02 0.05 0.22 -0.01 0.07 0.00 0.00 -0.03 -0.18 0.01 0.06 -0.20 -0.01 0.01 -0.02 0.00 0.02 0.02 0.02 0.05 -0.01 -0.03 0.00 0.00 0.02 0.05 -0.01 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