Gaussian 09 GINC-KIMIK2125 CBGUSER 000068586 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:20,24,13,15,18,16,22,12,19,10,11,21,7,8,17,23,14,5,4,6,3,9,2,1/CRV:2.2,5.2,7.3,9.3,12.3,15.3,16.3,17.3/rA:52OOCCCCCCCCCCCC3CCC3C2C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s1s3;s4;s9s10;s5;s3;s6;s8;s12;s14s16;s9;s14;s15;s17;s19;s2s21s22;s18;s4;s5;s6;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s19;s20;s20;s20;s21;s22;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15646.inp" -scrdir="/scratch/" chk=000068586.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068586 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 20 21 21 22 22 24 9 44 23 52 4 7 9 13 5 10 25 6 12 26 8 14 27 8 28 29 15 30 11 18 11 31 32 33 34 16 35 36 37 38 39 17 19 20 40 41 17 42 43 21 24 22 45 46 47 48 23 49 23 50 51 1.4206 0.9727 1.3604 0.9726 1.5447 1.5445 1.5641 1.5564 1.5316 1.5251 1.1018 1.5616 1.5301 1.0954 1.5658 1.5268 1.1026 1.5574 1.0974 1.0943 1.5344 1.0995 1.5544 1.4771 1.5446 1.0947 1.0959 1.0966 1.0969 1.5251 1.0957 1.0976 1.0881 1.096 1.0956 1.4106 1.4067 1.5138 1.0875 1.095 1.5074 1.0972 1.0968 1.4058 1.2004 1.3961 1.0864 1.0932 1.0947 1.0956 1.3921 1.0883 1.3888 1.0866 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 23 4 4 4 7 7 9 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 8 8 14 3 3 3 8 8 28 6 6 6 7 7 15 1 1 1 3 3 11 4 4 4 11 11 31 9 9 9 10 10 33 5 5 5 16 16 35 3 3 3 37 37 38 6 6 17 8 8 8 20 20 40 12 12 12 17 17 42 14 14 16 14 14 22 15 15 15 46 46 47 17 17 23 19 19 23 2 2 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 44 52 7 9 13 9 13 13 5 10 25 10 25 25 6 12 26 12 26 26 8 14 27 14 27 27 8 28 29 28 29 29 7 15 30 15 30 30 3 11 18 11 18 18 11 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 19 19 20 40 41 40 41 41 17 42 43 42 43 43 16 21 21 22 45 45 46 47 48 47 48 48 23 49 49 23 50 50 21 22 22 107.9688 108.9511 108.5994 99.9758 113.658 116.8802 109.1136 108.5347 112.7902 103.3459 108.988 119.6947 105.8563 105.6872 107.9584 112.3408 110.4405 109.7144 109.5297 106.8406 111.3321 112.853 106.298 116.3815 105.4823 103.3525 115.0208 108.9519 110.5466 104.9624 112.1777 104.4308 111.9017 113.5411 106.6851 113.0402 104.7711 106.1078 112.6848 111.3987 106.961 102.9226 113.4634 109.4359 104.2895 112.0265 111.4116 111.1502 110.2706 107.7182 106.7729 111.4356 112.2122 109.8094 110.2357 106.4033 109.5815 111.044 110.2179 108.711 110.1429 107.1037 114.013 112.061 110.9984 104.6828 108.4916 106.1057 121.0122 120.6572 118.1481 111.1372 113.8881 109.8516 110.3172 106.4275 104.7704 113.1185 109.5833 108.4206 108.2001 109.872 107.499 122.0833 119.8973 118.0046 121.3361 120.9096 117.7542 112.2363 111.7929 109.7065 108.7392 106.6827 107.4444 120.8185 119.428 119.7507 120.0237 119.5807 120.3954 120.1392 120.195 119.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A105 A106 A107 A108 9 18 9 18 18 24 18 24 24 51 24 51 2 2 2 2 -1 -1 -2 -2 179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9464 180.0101 180.0053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 44 44 44 52 52 7 7 7 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 9 9 9 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 8 8 27 27 3 3 3 28 28 28 29 29 29 6 6 6 7 7 7 30 30 30 1 1 1 3 3 3 18 18 18 4 4 4 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 6 6 19 19 6 6 17 17 8 8 8 40 40 40 41 41 41 12 12 42 42 43 43 14 14 16 16 14 14 45 45 17 17 49 49 19 19 50 50 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 23 23 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 11 18 21 22 5 10 25 5 10 25 5 10 25 8 28 29 8 28 29 8 28 29 1 11 18 1 11 18 1 11 18 37 38 39 37 38 39 37 38 39 6 12 26 6 12 26 6 12 26 11 31 32 11 31 32 11 31 32 8 14 27 8 14 27 8 14 27 16 35 36 16 35 36 16 35 36 7 15 30 7 15 30 7 15 30 17 19 17 19 17 19 6 15 30 6 15 30 6 15 30 20 40 41 20 40 41 20 40 41 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 42 43 17 42 43 17 42 43 16 21 16 21 22 45 22 45 46 47 48 46 47 48 46 47 48 14 21 14 21 14 21 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 21 -55.6625 -170.7582 69.6936 0.4808 179.823 -58.848 170.4655 58.4095 178.2258 47.5393 -64.5166 62.7944 -67.8921 -179.948 50.3411 -67.1449 178.6439 162.3965 44.9105 -69.3007 -74.0413 168.4727 54.2615 -161.0016 -40.8936 77.2551 82.1113 -157.7807 -39.6319 -41.7467 78.3613 -163.4899 -40.4195 78.2627 -163.3016 80.9363 -160.3815 -41.9458 -150.684 -32.0018 86.4339 63.3167 -175.5798 -56.4076 -174.8242 -53.7207 65.4514 -55.7758 65.3277 -175.5002 -35.3417 -155.6526 83.5984 -161.7533 77.9357 -42.8132 79.1125 -41.1985 -161.9474 -57.8414 169.1389 56.5367 179.4338 46.4141 -66.1881 62.4565 -70.5632 176.8346 175.5713 55.4601 -63.0625 -64.3383 175.5505 57.0279 54.3135 -65.7976 175.6798 50.8209 -78.6189 164.8606 -177.9475 52.6127 -63.9077 -64.0637 166.4965 49.9761 -15.9188 169.0818 -146.4371 38.5635 98.4768 -76.5227 -47.9178 81.7829 -163.1334 71.7998 -158.4995 -43.4158 -175.4009 -45.7002 69.3835 -169.8007 64.8635 -52.2883 61.338 -63.9978 178.8504 -52.9423 -178.2781 64.5701 141.1224 21.2158 -97.9947 20.1322 -99.7745 141.0151 -100.809 139.2844 20.0739 9.0361 129.9847 -113.099 129.9333 -109.1181 7.7982 -110.6772 10.2714 127.1877 50.3628 -70.4569 172.4864 171.8881 51.0684 -65.9883 -71.0486 168.1317 51.075 2.2945 -179.135 177.4161 -4.0133 178.5372 -1.3137 3.3975 -176.4533 -72.6107 49.8858 168.9736 54.6981 177.1946 -63.7176 167.8142 -69.6893 49.3985 -19.6776 161.7259 101.9233 -76.6731 -140.9858 40.4177 2.2634 -178.3477 -179.1083 0.2806 -0.9428 179.2326 178.9125 -0.9121 179.6061 0.2604 0.2191 -179.1266 179.726 -0.9287 -0.4509 178.8945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17899 LenP2D= 56688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.71D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00262 0.00295 0.00357 0.00576 0.00626 0.00683 0.00773 0.00943 0.01076 0.01234 0.01533 0.01608 0.01760 0.02064 0.02079 0.02101 0.02183 0.02191 0.02216 0.02220 0.02350 0.02572 0.02961 0.03124 0.03346 0.03435 0.03537 0.03653 0.03786 0.03929 0.04098 0.04399 0.04469 0.04559 0.04754 0.04877 0.04964 0.04984 0.05120 0.05205 0.05230 0.05311 0.05386 0.05409 0.05513 0.05560 0.05614 0.05684 0.05854 0.05993 0.06179 0.06909 0.06939 0.07145 0.07223 0.07651 0.07906 0.07983 0.08169 0.08430 0.08609 0.08649 0.09090 0.09398 0.09570 0.09998 0.11485 0.11966 0.12458 0.13207 0.13521 0.15359 0.15571 0.15903 0.15951 0.16000 0.16001 0.16004 0.16011 0.16013 0.16040 0.16148 0.16428 0.16760 0.17555 0.18723 0.19224 0.20367 0.21571 0.22374 0.22417 0.23125 0.23763 0.24434 0.24663 0.24784 0.25607 0.26267 0.26685 0.26850 0.27490 0.27952 0.28055 0.28424 0.28801 0.29079 0.29405 0.30317 0.30862 0.30996 0.32394 0.33311 0.33429 0.33685 0.33742 0.33905 0.33978 0.34017 0.34038 0.34083 0.34099 0.34119 0.34161 0.34178 0.34187 0.34244 0.34264 0.34272 0.34348 0.34438 0.34707 0.34975 0.35037 0.35179 0.35270 0.35703 0.36507 0.38107 0.39790 0.40531 0.41447 0.43949 0.45730 0.46703 0.46961 0.51417 0.52729 0.52905 1.04837 RFO step: Lambda=-9.22264601D-08. 1 2 0.00098479 0.00000082 0.00000073 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.80239 1.87478 2.66301 1.86951 2.94809 2.92804 3.00729 2.93598 2.91048 2.92826 2.10662 2.95181 2.91553 2.09964 2.96932 2.90492 2.10958 2.96192 2.09534 2.09333 2.94127 2.10155 2.97489 2.79718 2.95759 2.08597 2.09075 2.08528 2.08266 2.91333 2.09136 2.09705 2.08163 2.08246 2.08564 2.69185 2.68640 2.91888 2.08792 2.09143 2.88431 2.09883 2.09226 2.67894 2.33119 2.65745 2.07058 2.08811 2.09244 2.08930 2.66606 2.07833 2.66875 2.06699 2.03038 1.89583 1.93108 1.90534 1.73003 1.97331 2.02950 1.95236 1.86418 1.96850 1.81031 1.85308 2.10999 1.84926 1.85607 1.87268 1.98040 1.91453 1.92098 1.90902 1.86583 1.95079 1.97513 1.83347 2.00188 1.83366 1.85140 2.00619 1.88405 1.93228 1.86709 1.90819 1.85907 1.91363 1.97715 1.86899 2.02815 1.82472 1.83601 1.98968 1.85917 1.89771 1.79783 1.96929 1.94588 1.80880 1.95640 1.93448 1.95246 1.93928 1.87362 1.86445 1.87554 1.92998 1.96261 1.95578 1.87445 1.91895 1.92509 1.91268 1.91450 1.92131 1.87080 1.94982 1.95675 1.92579 1.88371 1.88339 1.86059 2.12516 2.09905 2.05695 1.98997 1.94293 1.87721 1.90705 1.89562 1.84457 1.96073 1.89781 1.92984 1.90715 1.91182 1.85321 2.11938 2.09172 2.07205 2.13882 2.08246 2.06190 1.95620 1.93757 1.93398 1.87979 1.87460 1.87844 2.11138 2.07776 2.09400 2.07434 2.12557 2.08327 2.14748 2.04274 2.09291 3.18553 3.14021 3.12685 3.15036 -1.36696 2.94580 0.84668 0.01319 -3.13975 -0.99330 2.97696 1.02451 -3.12342 0.84684 -1.10561 1.19190 -1.12103 -3.07348 0.88670 -1.19523 3.05938 2.82457 0.74264 -1.28594 -1.31062 2.89063 0.86205 -2.73058 -0.72373 1.37671 1.51483 -2.76151 -0.66107 -0.67843 1.32842 -2.85432 -0.87196 1.24509 -2.96713 1.28760 -2.87853 -0.80757 -2.75654 -0.63949 1.43148 1.08004 -3.07737 -0.99208 -3.04854 -0.92277 1.16253 -0.94006 1.18571 -3.01218 -0.63572 -2.74416 1.44593 -2.86347 1.31127 -0.78182 1.31455 -0.79389 -2.88698 -1.05719 2.93394 0.92200 3.06347 0.77142 -1.24052 1.01848 -1.27357 2.99767 3.06549 0.95197 -1.10368 -1.11909 3.05058 0.99493 0.95260 -1.16092 3.06661 0.95905 -1.33791 2.92911 -3.04578 0.94044 -1.07572 -1.02003 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0.00010 0.00000 0.00006 0.00003 -0.00005 0.00007 0.00001 0.00012 -0.00010 -0.00002 -0.00011 0.00003 -0.00013 0.00005 0.00017 -0.00007 -0.00006 -0.00004 -0.00021 -0.00011 0.00006 0.00009 0.00022 0.00001 0.00008 -0.00004 0.00001 0.00009 -0.00015 0.00006 0.00007 -0.00010 0.00014 -0.00015 -0.00002 -0.00013 0.00002 0.00012 0.00000 0.00001 -0.00002 0.00008 0.00001 0.00003 0.00001 -0.00001 -0.00012 0.00003 -0.00011 0.00007 0.00011 0.00007 -0.00008 0.00007 -0.00001 -0.00018 -0.00006 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00008 -0.00005 0.00013 -0.00003 0.00000 0.00002 0.00008 -0.00001 -0.00006 -0.00010 -0.00005 0.00014 0.00000 0.00009 -0.00010 -0.00004 -0.00006 0.00009 -0.00014 0.00016 0.00003 0.00047 0.00274 0.00282 0.00273 -0.00003 -0.00008 -0.00014 -0.00011 -0.00014 -0.00017 -0.00014 -0.00017 -0.00021 -0.00018 -0.00021 -0.00007 0.00000 0.00006 -0.00018 -0.00010 -0.00005 -0.00016 -0.00009 -0.00003 0.00045 0.00022 0.00056 0.00062 0.00039 0.00073 0.00064 0.00041 0.00075 -0.00180 -0.00173 -0.00186 -0.00190 -0.00184 -0.00197 -0.00182 -0.00176 -0.00189 0.00037 0.00045 0.00036 0.00039 0.00048 0.00039 0.00047 0.00055 0.00046 0.00002 -0.00004 0.00012 0.00005 -0.00002 0.00015 -0.00004 -0.00011 0.00006 -0.00024 -0.00029 -0.00028 -0.00043 -0.00047 -0.00046 -0.00030 -0.00035 -0.00034 -0.00007 0.00000 -0.00006 -0.00001 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00013 -0.00002 0.00009 -0.00007 0.00005 0.00007 -0.00008 0.00003 0.00058 0.00071 0.00063 0.00076 0.00060 0.00073 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00016 -0.00017 -0.00020 -0.00121 -0.00144 -0.00121 -0.00128 -0.00152 -0.00129 -0.00125 -0.00148 -0.00126 -0.00024 -0.00048 -0.00044 -0.00013 -0.00037 -0.00033 -0.00038 -0.00062 -0.00058 0.00009 0.00030 0.00027 0.00020 0.00041 0.00038 0.00008 0.00029 0.00026 0.00050 0.00055 0.00049 0.00044 0.00049 0.00044 0.00042 0.00048 0.00042 -0.00013 -0.00005 -0.00027 -0.00019 0.00005 0.00013 0.00018 0.00026 -0.00140 -0.00131 -0.00137 -0.00117 -0.00109 -0.00115 -0.00135 -0.00127 -0.00133 -0.00044 -0.00052 -0.00050 -0.00058 -0.00043 -0.00052 0.00008 0.00003 0.00016 0.00011 -0.00005 -0.00004 -0.00014 -0.00012 0.00000 0.00005 0.00005 0.00010 -0.00002 -0.00007 -0.00003 -0.00008 2.80271 1.87478 2.66317 1.86950 2.94831 2.92803 3.00725 2.93579 2.91035 2.92813 2.10659 2.95178 2.91557 2.09963 2.96938 2.90489 2.10957 2.96192 2.09534 2.09333 2.94137 2.10153 2.97492 2.79698 2.95742 2.08598 2.09076 2.08525 2.08268 2.91331 2.09134 2.09703 2.08159 2.08248 2.08564 2.69173 2.68648 2.91885 2.08791 2.09143 2.88427 2.09882 2.09223 2.67905 2.33116 2.65739 2.07057 2.08807 2.09241 2.08931 2.66596 2.07829 2.66876 2.06698 2.03037 1.89570 1.93103 1.90519 1.72998 1.97351 2.02961 1.95229 1.86418 1.96845 1.81039 1.85299 2.10994 1.84933 1.85610 1.87262 1.98057 1.91449 1.92099 1.90908 1.86570 1.95065 1.97523 1.83347 2.00194 1.83368 1.85135 2.00626 1.88406 1.93240 1.86699 1.90817 1.85896 1.91366 1.97702 1.86904 2.02832 1.82465 1.83595 1.98964 1.85896 1.89760 1.79789 1.96937 1.94610 1.80881 1.95648 1.93444 1.95247 1.93937 1.87346 1.86450 1.87562 1.92988 1.96275 1.95563 1.87443 1.91882 1.92511 1.91279 1.91450 1.92132 1.87078 1.94990 1.95675 1.92581 1.88372 1.88338 1.86047 2.12520 2.09895 2.05701 1.99008 1.94300 1.87713 1.90712 1.89561 1.84439 1.96067 1.89780 1.92986 1.90714 1.91184 1.85325 2.11932 2.09173 2.07210 2.13874 2.08241 2.06203 1.95617 1.93757 1.93400 1.87987 1.87458 1.87838 2.11128 2.07771 2.09414 2.07434 2.12567 2.08318 2.14744 2.04269 2.09300 3.18539 3.14037 3.12688 3.15083 -1.36422 2.94862 0.84941 0.01316 -3.13983 -0.99344 2.97685 1.02437 -3.12359 0.84670 -1.10578 1.19169 -1.12121 -3.07369 0.88663 -1.19523 3.05943 2.82439 0.74253 -1.28599 -1.31078 2.89054 0.86202 -2.73013 -0.72351 1.37727 1.51544 -2.76112 -0.66034 -0.67779 1.32883 -2.85357 -0.87376 1.24336 -2.96899 1.28570 -2.88037 -0.80953 -2.75836 -0.64124 1.42959 1.08041 -3.07693 -0.99172 -3.04814 -0.92229 1.16292 -0.93959 1.18626 -3.01172 -0.63570 -2.74421 1.44605 -2.86342 1.31125 -0.78167 1.31451 -0.79400 -2.88692 -1.05744 2.93366 0.92172 3.06305 0.77095 -1.24098 1.01818 -1.27391 2.99733 3.06543 0.95197 -1.10374 -1.11910 3.05063 0.99492 0.95258 -1.16088 3.06659 0.95907 -1.33804 2.92910 -3.04570 0.94038 -1.07567 -1.01995 2.96612 0.95007 -0.24244 2.96907 -2.50883 0.70268 1.75881 -1.31287 -0.88152 1.38823 -2.88020 1.20981 -2.80363 -0.78887 -3.06701 -0.79726 1.21750 -3.07949 1.03624 -0.97649 0.96453 -1.20292 3.06753 -1.04387 3.07186 1.05912 2.45317 0.34307 -1.69773 0.35430 -1.75579 2.48659 -1.76238 2.41071 0.36991 0.16327 2.21691 -1.95275 2.27448 -1.95506 0.15846 -1.91510 0.13854 2.25207 0.90299 -1.21016 3.04478 3.02280 0.90965 -1.11860 -1.20590 2.96413 0.93588 0.03771 -3.09462 3.11100 -0.02133 3.09553 -0.04121 0.02117 -3.11557 -1.19275 0.91030 2.99660 0.99385 3.09690 -1.09999 2.99781 -1.18233 0.90398 -0.36952 2.76292 1.73826 -1.41249 -2.52143 0.61100 0.00527 3.13618 -3.12731 0.00360 -0.00422 3.14049 3.13258 -0.00590 -3.14111 0.01219 0.01127 -3.11862 3.13993 -0.01268 -0.00470 3.12588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000011 0.006073 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284362e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 20 21 21 22 22 24 9 44 23 52 4 7 9 13 5 10 25 6 12 26 8 14 27 8 28 29 15 30 11 18 11 31 32 33 34 16 35 36 37 38 39 17 19 20 40 41 17 42 43 21 24 22 45 46 47 48 23 49 23 50 51 1.483 0.9921 1.4092 0.9893 1.5601 1.5495 1.5914 1.5537 1.5402 1.5496 1.1148 1.562 1.5428 1.1111 1.5713 1.5372 1.1163 1.5674 1.1088 1.1077 1.5565 1.1121 1.5742 1.4802 1.5651 1.1038 1.1064 1.1035 1.1021 1.5417 1.1067 1.1097 1.1015 1.102 1.1037 1.4245 1.4216 1.5446 1.1049 1.1067 1.5263 1.1107 1.1072 1.4176 1.2336 1.4063 1.0957 1.105 1.1073 1.1056 1.4108 1.0998 1.4122 1.0938 1.0744 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 23 4 4 4 7 7 9 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 8 8 14 3 3 3 8 8 28 6 6 6 7 7 15 1 1 1 3 3 11 4 4 4 11 11 31 9 9 9 10 10 33 5 5 5 16 16 35 3 3 3 37 37 38 6 6 17 8 8 8 20 20 40 12 12 12 17 17 42 14 14 16 14 14 22 15 15 15 46 46 47 17 17 23 19 19 23 2 2 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 44 52 7 9 13 9 13 13 5 10 25 10 25 25 6 12 26 12 26 26 8 14 27 14 27 27 8 28 29 28 29 29 7 15 30 15 30 30 3 11 18 11 18 18 11 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 19 19 20 40 41 40 41 41 17 42 43 42 43 43 16 21 21 22 45 45 46 47 48 47 48 48 23 49 49 23 50 50 21 22 22 108.623 110.6426 109.1678 99.1236 113.0625 116.282 111.8621 106.8098 112.7866 103.7233 106.1738 120.8933 105.9549 106.3451 107.2965 113.4684 109.6948 110.0642 109.3789 106.9042 111.7719 113.1666 105.0501 114.6993 105.0608 106.0773 114.9461 107.948 110.7116 106.9766 109.3313 106.5166 109.6427 113.2821 107.0853 116.2044 104.5488 105.1958 114.0001 106.5227 108.7307 103.0082 112.8318 111.4907 103.6364 112.0933 110.8374 111.8677 111.1125 107.3504 106.825 107.4608 110.5796 112.4493 112.058 107.3981 109.9476 110.2993 109.5883 109.6928 110.0831 107.1891 111.7162 112.1132 110.3395 107.9288 107.9102 106.6038 121.7628 120.2669 117.8545 114.0167 111.3219 107.5562 109.266 108.6113 105.6858 112.3415 108.7368 110.5716 109.2714 109.5393 106.181 121.4315 119.8465 118.7199 122.5454 119.316 118.138 112.0818 111.0145 110.8091 107.7041 107.4064 107.6269 120.973 119.0469 119.9773 118.8507 121.7864 119.3627 123.0414 117.0405 119.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 9 18 9 18 24 18 24 51 24 2 2 2 -1 -1 -2 182.5173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9207 179.1552 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 44 44 44 52 52 7 7 7 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 9 9 9 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 8 8 27 27 3 3 3 28 28 28 29 29 29 6 6 6 7 7 7 30 30 30 1 1 1 3 3 3 18 18 18 4 4 4 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 6 6 19 19 6 6 17 17 8 8 8 40 40 40 41 41 41 12 12 42 42 43 43 14 14 16 16 14 14 45 45 17 17 49 49 19 19 50 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 9 9 9 23 23 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 11 18 21 22 5 10 25 5 10 25 5 10 25 8 28 29 8 28 29 8 28 29 1 11 18 1 11 18 1 11 18 37 38 39 37 38 39 37 38 39 6 12 26 6 12 26 6 12 26 11 31 32 11 31 32 11 31 32 8 14 27 8 14 27 8 14 27 16 35 36 16 35 36 16 35 36 7 15 30 7 15 30 7 15 30 17 19 17 19 17 19 6 15 30 6 15 30 6 15 30 20 40 41 20 40 41 20 40 41 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 42 43 17 42 43 17 42 43 16 21 16 21 22 45 22 45 46 47 48 46 47 48 46 47 48 14 21 14 21 14 21 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 -78.3208 168.7819 48.5112 0.7557 -179.8943 -56.9121 170.5671 58.6999 -178.9587 48.5205 -63.3467 68.2907 -64.2301 -176.0973 50.8042 -68.4819 175.2894 161.8361 42.5501 -73.6787 -75.0931 165.6208 49.3921 -156.4508 -41.4667 78.8797 86.7932 -158.2227 -37.8763 -38.8711 76.113 -163.5406 -49.9597 71.3384 -170.004 73.7743 -164.9277 -46.2701 -157.938 -36.6399 82.0177 61.8818 -176.3205 -56.842 -174.6683 -52.8706 66.6079 -53.8613 67.9364 -172.5851 -36.424 -157.2289 82.8458 -164.0649 75.1302 -44.795 75.3183 -45.4866 -165.4119 -60.5728 168.1026 52.8265 175.524 44.1994 -71.0767 58.3547 -72.97 171.7539 175.6397 54.544 -63.2363 -64.1189 174.7853 57.005 54.5798 -66.516 175.7038 54.9493 -76.6569 167.8257 -174.5106 53.8833 -61.6341 -58.4433 169.9506 54.4331 -13.9236 170.0747 -143.7812 40.2171 100.7381 -75.2636 -50.5096 79.5375 -165.0235 69.3153 -160.6376 -45.1986 -175.7173 -45.6702 69.7688 -176.3726 59.4547 -55.8794 55.3371 -68.8356 175.8303 -59.7377 176.0896 60.7555 140.5699 19.684 -97.2472 20.3074 -100.5785 142.4903 -100.9552 138.1589 21.2277 9.3494 127.0025 -111.8998 130.3066 -112.0403 9.0573 -109.7316 7.9215 129.0192 51.7091 -69.3685 174.4246 173.1682 52.0906 -64.1163 -69.1175 169.8049 53.598 2.1682 -177.306 178.2625 -1.2117 177.3584 -2.3687 1.2031 -178.524 -68.2594 52.2316 171.7713 57.0105 177.5015 -62.9588 171.8395 -67.6695 51.8702 -21.1468 158.3332 99.6235 -80.8965 -144.4425 35.0375 0.2975 179.688 -179.1909 0.1996 -0.2388 179.9388 179.4913 -0.3311 -179.9724 0.6956 0.6427 -178.6893 179.906 -0.7226 -0.2672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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-0.23697 0.02412 0.76755 0.34737 0.03343 -0.25557 0.23149 -0.00328 0.12312 -0.00795 -0.12097 0.14693 0.04736 0.16451 0.04624 0.08177 0.26423 0.02187 -0.04156 0.16089 0.23583 0.23378 0.17202 -0.04250 -0.03335 -0.21810 -0.23446 -0.05375 0.02485 -0.17554 -0.35038 -0.23543 -0.07318 0.02327 0.29362 0.01119 0.17280 -0.07059 0.09590 -0.20312 0.05725 -0.08193 -0.02647 -0.09759 0.00895 -0.16769 0.04212 -0.00086 -0.07208 -0.06585 -0.05036 -0.10276 0.25333 -0.10698 0.01520 -0.27669 -0.24293 0.05475 -0.01293 -0.00680 -0.11733 0.13692 0.04282 -0.15156 -0.05079 0.02341 0.12389 0.03836 -0.13611 -0.20765 0.04927 -0.09527 0.10352 0.16233 -0.19544 -0.17141 0.17166 -0.36598 0.01037 -0.13681 0.12073 0.44615 0.80052 0.01310 0.10529 -0.06265 -0.68399 -1.18071 0.09111 -1.16965 0.00503 0.21072 -0.16496 0.08338 0.20745 0.03465 -0.00686 -0.08834 -0.01333 -0.15541 0.28781 0.07902 -0.24247 -0.73915 0.37645 -0.78732 -0.02841 0.25384 0.08557 0.08786 -0.01124 -0.08438 0.03559 0.11793 -0.12633 -0.03708 -0.09744 -0.01084 0.01003 -0.06260 -0.31985 0.06330 -0.03707 -0.06066 0.03423 0.00931 0.05084 0.18684 -0.15551 0.08647 -0.11344 0.04107 -0.00824 -0.08174 -0.11845 -0.04710 -0.06892 -0.03685 0.03659 -0.06210 0.33608 -0.00644 0.01094 -0.01744 0.04394 0.02932 0.01969 -0.04120 -0.02707 -0.00810 0.00415 -0.00408 0.00498 -0.00368 -0.01347 0.02902 -0.01066 0.01254 -0.04881 0.00915 -0.01336 -0.00268 -0.00222 0.01201 -0.00880 -0.00082 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.0561 1.3585 -0.4606 1.7813 -162.5252 -135.0876 -140.6365 -11.2868 8.3930 -4.0727 -16.4421 10.9955 5.4466 -11.2868 8.3930 -4.0727 -114.5445 12.9637 39.4534 -11.4817 70.7160 -14.5195 15.5171 4.1630 6.2161 11.2759 -9125.6935 -2217.4147 -908.1221 -474.9550 340.6887 -26.2064 -17.1470 136.9799 -10.4721 -1583.9377 -1542.9568 -541.4357 -79.0366 -13.1634 22.3272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:20,24,13,15,18,16,22,12,19,10,11,21,7,8,17,23,14,5,4,6,3,9,2,1/CRV:2.2,5.2,7.3,9.3,12.3,15.3,16.3,17.3/rA:52OOCCCCCCCCCCCC3CCC3C2C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s1s3;s4;s9s10;s5;s3;s6;s8;s12;s14s16;s9;s14;s15;s17;s19;s2s21s22;s18;s4;s5;s6;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s19;s20;s20;s20;s21;s22;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4833222 0.1382162 0.1252585 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= 285 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17831 LenP2D= 56307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.18D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 285 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1003.62544189319 -1003.78354368938 -0.158101796188 -1004.12052263261 -0.336978943228 -1004.12932683779 -0.008804205183 -1004.13970441254 -0.010377574745 -1004.14132954309 -0.001625130551 -1004.14144101033 -0.000111467237 -1004.14146116067 -0.000020150349 -1004.14155265408 -0.000091493409 -1004.14155290359 -0.000000249506 -1004.14155325878 -0.000000355195 -1004.14155346002 -0.000000201233 -1004.14155350696 -0.000000046942 -1004.14155350943 -0.000000002469 -1004.14155350977 -0.000000000346 -1004.14155350980 -0.000000000023 -1004.14155350978 0.000000000015 -1004.14155351 17 1.000257655888e+03 -6.665410203682e+03 2.496594227066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15503012e-01 5.34456922e-01 -1.81196300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027838414 -0.002128319 -0.024095655 -0.031111298 -0.014134693 0.006098441 -0.015717894 -0.006842722 0.000953916 -0.007960238 -0.001466547 -0.006115453 0.000166994 0.000895571 0.011442602 0.006715721 0.003136500 -0.002462747 0.000653937 0.010701236 0.011080690 -0.001348261 0.004885499 -0.007977789 -0.010050911 0.009981142 0.014446768 -0.000284715 0.006720073 -0.002838290 0.007472727 0.008334640 -0.004862233 -0.000484919 -0.001927577 -0.003686307 0.011119506 0.008984557 -0.000068151 0.010123579 -0.002765142 -0.000653350 -0.010339570 -0.002252683 0.005622997 0.000836212 0.003399565 0.002934026 -0.003271828 0.002077643 -0.004190556 -0.016623566 0.002185614 -0.055690444 -0.001718548 -0.000617338 -0.001341948 0.002142829 -0.009939876 -0.010766791 0.010481288 0.004809943 -0.000544620 -0.000395589 -0.017560154 0.010037988 0.015739823 0.005490918 -0.003050305 0.008453957 -0.000657553 0.059696814 0.001197195 -0.004079683 0.007734574 -0.000273172 -0.003348262 -0.008836239 0.007270864 0.003486592 0.007124890 0.004440970 0.004351049 0.007385796 -0.000745574 -0.009350918 -0.004437209 -0.003318192 -0.005128924 0.004525846 -0.001760873 0.005821513 0.000985547 -0.002915537 0.001079772 -0.006416623 0.004932655 -0.005500192 -0.002908486 0.003596571 -0.001343190 0.003788787 0.004927000 0.004500739 -0.003048259 0.000511277 0.001054489 0.007390165 -0.009751605 -0.000153661 0.000204148 0.006427248 0.002793923 -0.000643104 -0.000147124 -0.005306523 -0.000328909 0.004786604 0.005779671 -0.006365782 -0.008671260 0.003643658 0.002440299 0.000783365 0.002126901 -0.008221594 -0.006088208 0.004872617 -0.001045142 -0.000112979 -0.016422941 0.003719232 0.004302857 -0.004558888 0.001353442 0.007603149 -0.002206784 0.000624944 -0.000769869 -0.003176534 0.006589199 -0.002179103 -0.005786932 -0.004856835 -0.003041574 0.007155682 -0.002891681 -0.005238368 -0.002733515 0.001644911 0.001617483 -0.000062008 0.006424782 -0.009821450 0.011182054 -0.005906303 0.059696814 0.009785445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.16174091969 -1004.16176794599 -0.000027026303 -1004.16190711329 -0.000139167301 -1004.16190772312 -0.000000609824 -1004.16190754304 0.000000180075 -1004.16190796370 -0.000000420659 -1004.16190801057 -0.000000046869 -1004.16190801367 -0.000000003100 -1004.16190801382 -0.000000000149 -1004.16190801381 0.000000000005 -1004.16190801 10 9.988560741486e+02 -6.617703138475e+03 2.473704309107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787810 -18.762730 -9.978364 -9.960994 -9.915081 -9.910859 -9.910441 -9.908959 -9.901498 -9.901054 -9.900270 -9.899498 -9.898183 -9.898049 -9.896561 -9.896296 -9.894727 -9.894373 -9.891033 -9.890648 -9.886475 -9.882427 -9.878429 -9.875906 -0.964299 -0.931630 -0.790826 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1.122857 1.131627 1.150238 1.157061 1.169488 1.183887 1.192377 1.202719 1.225902 1.235795 1.244004 1.262205 1.273975 1.279234 1.295839 1.307208 1.330142 1.334659 1.359960 1.392944 1.410613 1.429955 1.464521 1.488197 1.509734 1.563604 1.614904 1.666135 1.738927 1.828571 22.336811 22.415026 22.522300 22.560592 22.573082 22.591015 22.612090 22.630614 22.646579 22.655702 22.667566 22.685240 22.695836 22.708630 22.712434 22.723917 22.737196 22.751316 22.763503 22.777910 22.781566 22.812918 41.524769 41.583939 29.117026 29.117047 15.959835 15.956827 15.949227 15.957943 15.954307 15.955847 15.953798 15.956785 15.953236 15.958620 15.954065 15.956509 15.956916 15.954239 15.956653 15.956041 15.956866 15.957286 15.956075 15.957561 15.957386 15.955312 2.582380 2.489135 1.357563 1.466877 1.458523 1.355986 1.670649 1.537466 1.428623 1.634297 1.530433 1.526138 1.579805 1.420726 1.472905 1.430088 1.478859 1.368175 1.465303 1.381292 1.523140 1.420802 1.326810 1.362198 1.335751 1.148499 1.182002 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2.207210 2.016678 1.821889 2.183972 2.105359 2.099444 2.129469 2.481795 2.231693 2.052763 2.075804 2.171529 1.968369 2.145229 1.958287 1.893757 2.050277 2.314636 2.112841 1.804586 1.857988 2.022404 1.990150 1.937277 2.221356 2.153092 2.082976 2.204830 1.840742 1.944036 1.970875 2.012404 2.005275 2.169843 1.852333 2.005238 2.233380 2.542352 2.420615 2.049804 2.767296 2.284943 2.172035 2.397596 2.155259 2.311728 2.189992 2.259184 2.168389 2.286298 2.271762 3.287187 2.693875 2.666344 2.557749 2.749062 2.774975 2.815348 2.737487 2.839619 2.974522 2.780993 2.921499 2.959290 2.842076 2.879612 2.748483 2.958139 2.902017 2.732609 2.926105 2.927997 2.898701 2.881065 2.912576 2.811499 2.695905 2.938727 2.782485 2.767826 2.707344 2.671390 2.965921 2.892996 2.936974 2.841586 2.777201 2.802273 2.771641 2.708751 2.966320 2.736416 2.907522 2.834873 2.902731 2.914396 2.891561 3.430408 2.771208 3.013304 2.956204 2.881172 3.049890 2.980479 3.008960 3.170462 3.433898 3.308149 4.960937 5.208872 57.407929 57.381307 57.412469 57.412723 57.413508 57.407245 57.408776 57.405345 57.403700 57.405654 57.395580 57.393332 57.387591 57.405756 57.385922 57.385099 57.396216 57.394461 57.407414 57.398628 57.424302 57.385800 105.845450 105.842442 9.988560741486D+02 PT9261.200S Sun Jun 4 02:28:41 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85941 0.94327 0.91462 1.18838 0.99370 1.28680 0.41849 0.19904 0.48335 1.13223 0.85950 0.94640 0.88068 1.05529 1.15819 1.27406 0.28331 0.34792 0.47778 1.17435 0.81379 0.71852 0.54225 0.84732 0.87797 0.85493 -0.05503 -0.01109 -0.06780 1.17427 0.81388 0.71691 0.61603 0.87834 0.85620 0.90964 0.05139 0.02658 0.14425 1.17427 0.81394 0.71853 0.58384 0.87226 0.86769 0.89914 0.04044 0.03888 0.11520 1.17429 0.81387 0.71580 0.65062 0.86354 0.87109 0.89817 0.00219 0.07792 0.14627 1.17424 0.81399 0.71544 0.69871 0.86596 0.89749 0.91632 0.12174 0.17844 0.24397 1.17432 0.81398 0.71852 0.62448 0.85340 0.87384 0.88910 0.02839 0.02715 0.04175 1.17440 0.81370 0.74317 0.54915 0.84239 0.86294 0.84118 0.01151 0.04086 0.05480 1.17423 0.81415 0.72091 0.63362 0.85405 0.91088 0.92114 0.08802 0.19271 0.25228 1.17426 0.81409 0.72202 0.64615 0.89432 0.84945 0.93133 0.13581 0.11335 0.24924 1.17422 0.81413 0.71949 0.65823 0.87467 0.89431 0.91810 0.07589 0.15899 0.23966 1.17419 0.81417 0.72165 0.72058 0.93747 0.92212 0.86936 0.24521 0.25362 0.16903 1.17430 0.81372 0.74504 0.45670 0.90448 0.89380 0.81520 -0.08014 -0.08671 0.10528 1.17421 0.81415 0.72200 0.63055 0.92791 0.87152 0.89558 0.17197 0.08495 0.14836 1.17420 0.81411 0.72236 0.64934 0.89038 0.89636 0.91602 0.14601 0.18500 0.21547 1.17435 0.81375 0.75270 0.41646 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0.52017 0.25428 0.51618 0.23313 0.50486 0.20942 0.49422 0.15308 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.419348 -0.415352 0.304777 -0.187495 -0.124205 -0.213749 -0.626307 -0.044928 0.065897 -0.561999 -0.530012 -0.527692 -0.827409 0.258323 -0.441199 -0.609232 0.322884 0.264766 -0.382954 -0.735952 -0.646029 -0.422321 0.326651 -0.570151 0.255953 0.251248 0.213750 0.239149 0.210537 0.184010 0.226986 0.235822 0.244394 0.243691 0.227770 0.225937 0.223558 0.262046 0.216781 0.234918 0.241284 0.230174 0.227950 0.337361 0.243438 0.215590 0.213631 0.222405 0.225553 0.250685 0.285721 0.352695 0.00000 -9.91086 -9.91044 -9.90896 -9.90150 -9.90105 -9.90027 -9.89950 -9.89818 -9.89805 -9.89656 -9.89630 -9.89473 -9.89437 -9.89103 -9.89065 -9.88647 -9.88243 -9.87843 -9.87591 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0.81402 0.71440 0.71096 0.86102 0.89451 0.90813 0.12170 0.18779 0.23177 1.17436 0.81400 0.71783 0.62837 0.85156 0.86486 0.88111 0.04203 0.02203 0.04447 1.17451 0.81369 0.73986 0.58149 0.82077 0.84945 0.83021 0.00735 0.06939 0.07063 1.17428 0.81418 0.71959 0.65379 0.84322 0.90347 0.91403 0.09893 0.19166 0.22510 1.17431 0.81411 0.72245 0.65516 0.88903 0.84151 0.92090 0.13990 0.11423 0.23901 1.17427 0.81416 0.71839 0.67225 0.86593 0.88625 0.91305 0.07652 0.15432 0.23327 1.17422 0.81419 0.72182 0.72323 0.92881 0.92189 0.86494 0.22273 0.25389 0.16434 1.17434 0.81375 0.74308 0.49164 0.89937 0.88216 0.81294 -0.07944 -0.07558 0.09251 1.17428 0.81418 0.72045 0.64251 0.91677 0.86250 0.88167 0.17004 0.08971 0.13833 1.17425 0.81413 0.72044 0.67411 0.88227 0.88903 0.90678 0.15169 0.18548 0.20501 1.17439 0.81378 0.75167 0.44553 0.91256 0.87428 0.79185 -0.17810 -0.05331 0.13539 1.17456 0.81375 0.76418 0.23589 0.79426 0.78800 0.95744 0.17408 0.17279 -0.09893 1.17436 0.81399 0.74964 0.55264 0.92309 0.89575 0.80170 0.03554 0.19445 0.22447 1.17425 0.81434 0.72370 0.69566 0.91245 0.87368 0.91552 0.22973 0.15184 0.23356 1.17428 0.81402 0.73803 0.57699 0.92071 0.88834 0.83901 0.18305 0.20925 0.26020 1.17432 0.81409 0.74560 0.56011 0.92546 0.88673 0.82273 0.09711 0.15761 0.22951 1.17446 0.81400 0.77401 0.32469 0.75207 0.93026 0.84538 -0.01431 -0.02593 0.13352 1.17451 0.81404 0.74138 0.57485 0.78819 0.79120 0.97804 0.25183 0.25456 0.17989 0.51518 0.24918 0.51722 0.24933 0.51215 0.28344 0.51293 0.25716 0.51594 0.27481 0.51936 0.30387 0.51655 0.26640 0.51566 0.25719 0.51078 0.24163 0.51453 0.24724 0.51619 0.26445 0.51345 0.26852 0.51550 0.27291 0.51405 0.23679 0.51163 0.27152 0.51893 0.27270 0.51484 0.24962 0.51148 0.26600 0.51412 0.26183 0.48759 0.17406 0.51871 0.24772 0.51351 0.26862 0.51063 0.28047 0.51094 0.27072 0.51439 0.26145 0.51207 0.23850 0.49930 0.21452 0.48574 0.16313 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441482 -0.438358 0.340973 -0.172302 -0.114577 -0.186712 -0.618575 -0.040612 0.042648 -0.538234 -0.510602 -0.508406 -0.790056 0.245231 -0.410447 -0.603183 0.331969 0.223999 -0.365629 -0.724735 -0.603873 -0.413264 0.291866 -0.548489 0.235635 0.233452 0.204418 0.229910 0.209244 0.176770 0.217047 0.227145 0.247592 0.238232 0.219358 0.218025 0.211595 0.249163 0.216850 0.208369 0.235544 0.222514 0.224053 0.338354 0.233566 0.217876 0.208898 0.218344 0.224158 0.249428 0.286182 0.351125 0.00000 -2.10992314e-01 4.99627387e-01 -5.33879417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5363 1.2699 -0.1357 1.3852 -157.1890 -136.2135 -141.3323 -12.3353 10.9681 -4.7153 -12.2774 8.6981 3.5793 -12.3353 10.9681 -4.7153 -99.9727 11.1736 37.4618 -9.0589 64.8542 -11.0227 21.4051 3.1495 4.9555 6.5490 -8925.2305 -2201.7654 -989.5341 -561.0064 433.1498 -25.5880 -19.9070 188.0193 -12.5967 -1615.0561 -1600.2004 -557.6640 -82.9813 3.6438 26.5500 0 -1004.161908 9.625E-9 2.873E-5 -9.1279376,6.4668336,2.6611041,-9.1709808,8.1545182,-3.5056768 C01 [X(C22H28O2)] -0.2109923 0.4996274 -0.0533879 @ 0.000111835 -0.000068636 -0.000035547 -0.000042487 0.000019861 -0.000010685 0.000062887 -0.000053902 -0.000037336 -0.000038797 0.000037882 0.000015039 0.000053768 -0.000015638 0.000002500 -0.000003084 0.000014093 -0.000001778 -0.000029394 0.000017257 -0.000029504 0.000024596 -0.000008836 0.000016012 -0.000138829 0.000091161 0.000119052 0.000020381 -0.000027175 0.000038716 -0.000019458 -0.000033177 -0.000053450 0.000008963 0.000010355 0.000009493 -0.000029738 -0.000025198 0.000070230 -0.000024395 0.000071054 -0.000039149 0.000006408 -0.000011185 -0.000011256 -0.000016909 0.000002814 -0.000005043 0.000048443 -0.000015108 0.000005782 0.000008915 -0.000023441 -0.000051456 -0.000027177 -0.000033366 0.000026129 -0.000000653 0.000007810 0.000021749 -0.000070224 0.000007326 0.000001455 0.000015161 0.000021201 -0.000007704 0.000064505 0.000019344 -0.000014155 -0.000005925 -0.000022619 0.000000747 -0.000000191 -0.000012568 -0.000010692 0.000003567 0.000004908 -0.000005703 -0.000004233 0.000004661 0.000001131 -0.000000332 -0.000007098 0.000013268 -0.000002900 -0.000008651 0.000017306 -0.000003592 0.000003941 0.000000115 0.000012569 0.000008203 -0.000014609 -0.000011358 0.000002154 0.000000633 0.000010971 0.000001118 0.000017451 0.000006188 0.000001162 0.000012131 0.000004730 0.000003632 -0.000001720 -0.000001283 0.000006460 -0.000011353 0.000017401 -0.000004987 -0.000001596 0.000012139 -0.000010716 -0.000008730 0.000012037 -0.000000439 0.000002161 -0.000014596 -0.000002779 0.000001891 -0.000001323 0.000001341 -0.000008304 0.000017794 -0.000005819 -0.000005020 0.000011402 -0.000000424 -0.000012533 -0.000025445 -0.000010700 -0.000000119 -0.000000920 0.000016823 -0.000001067 -0.000012975 -0.000002936 -0.000003183 -0.000012063 0.000002127 -0.000000398 -0.000009193 -0.000009934 0.000000408 0.000018109 0.000009252 -0.000008506 -0.000012129 0.000013558 -0.000005859 -0.000003621 0.000009152 0.000008369 0.000010457 0.000006683 -0.000005312 296.2341999999998 AuxInfo=1/0/N:20,24,13,15,18,16,22,12,19,10,11,21,7,8,17,23,14,5,4,6,3,9,2,1/CRV:2.2,5.2,7.3,9.3,12.3,15.3,16.3,17.3/rA:52OOCCCCCCCCCCCC3CCC3C2C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s1s3;s4;s9s10;s5;s3;s6;s8;s12;s14s16;s9;s14;s15;s17;s19;s2s21s22;s18;s4;s5;s6;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s19;s20;s20;s20;s21;s22;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000068586 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:20,24,13,15,18,16,22,12,19,10,11,21,7,8,17,23,14,5,4,6,3,9,2,1/CRV:2.2,5.2,7.3,9.3,12.3,15.3,16.3,17.3/rA:52OOCCCCCCCCCCCC3CCC3C2C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s1s3;s4;s9s10;s5;s3;s6;s8;s12;s14s16;s9;s14;s15;s17;s19;s2s21s22;s18;s4;s5;s6;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s19;s20;s20;s20;s21;s22;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19121.inp" -scrdir="/scratch/" chk=000068586-Freq.chk nprocshared=8 mem=31GB #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 000068586 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000044 0.022833 0.005231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.9808777997 296 688 296 88 88 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 52 52 52 1.00e+00 60 F C22H28O2 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 0 296.2341999999998 AuxInfo=1/0/N:20,24,13,15,18,16,22,12,19,10,11,21,7,8,17,23,14,5,4,6,3,9,2,1/CRV:2.2,5.2,7.3,9.3,12.3,15.3,16.3,17.3/rA:52OOCCCCCCCCCCCC3CCC3C2C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s1s3;s4;s9s10;s5;s3;s6;s8;s12;s14s16;s9;s14;s15;s17;s19;s2s21s22;s18;s4;s5;s6;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s19;s20;s20;s20;s21;s22;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4833223 0.1382162 0.1252585 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= 20100 NPrTT= 101164 LenC2= 17831 LenP2D= 56307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.18D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1003.68047881659 -1003.81753413472 -0.137055318120 -1004.13535427575 -0.317820141035 -1004.14943288352 -0.014078607772 -1004.15990599284 -0.010473109315 -1004.16155472196 -0.001648729126 -1004.16171265518 -0.000157933220 -1004.16173539075 -0.000022735567 -1004.16173927415 -0.000003883399 -1004.16191310001 -0.000173825863 -1004.16191379395 -0.000000693936 -1004.16191360385 0.000000190097 -1004.16191399641 -0.000000392555 -1004.16191401312 -0.000000016713 -1004.16191401475 -0.000000001633 -1004.16191401504 -0.000000000291 -1004.16191401509 -0.000000000043 -1004.16191401510 -0.000000000017 -1004.16191402 18 9.988560397257e+02 -6.617703156355e+03 2.473704324815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471976. IVT= 286142 IEndB= 286142 NGot= 4160749568 MDV= 3194376481 LenX= 3194376481 LenY= 3194288424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979200965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.61D+02 1.04D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 9.83D+01 2.89D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 9.22D-01 1.21D-01. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.39D-04 2.26D-03. 81 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.60D-08 2.39D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.81D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.70D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 711 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.855 0.492 216.372 -4.624 15.955 194.267 443.725 -0.826 377.945 -3.111 50.262 384.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5738.500S Sun Jun 4 02:40:47 2017 -18.78781 -18.76273 -9.97837 -9.96099 -9.91508 -9.91086 -9.91044 -9.90896 -9.90150 -9.90106 -9.90027 -9.89950 -9.89818 -9.89805 -9.89656 -9.89629 -9.89473 -9.89437 -9.89103 -9.89065 -9.88648 -9.88243 -9.87843 -9.87591 -0.96430 -0.93163 -0.79083 -0.77535 -0.73854 -0.72309 -0.69431 -0.68730 -0.67593 -0.66885 -0.65231 -0.63490 -0.61913 -0.60687 -0.57156 -0.56662 -0.54825 -0.54102 -0.52237 -0.50212 -0.50014 -0.49055 -0.47612 -0.46807 -0.45697 -0.44026 -0.42320 -0.41944 -0.41185 -0.40280 -0.39998 -0.38490 -0.38177 -0.37349 -0.37036 -0.36505 -0.35988 -0.34927 -0.34650 -0.34128 -0.33628 -0.33254 -0.32584 -0.32338 -0.31907 -0.31630 -0.31042 -0.30246 -0.29958 -0.29436 -0.29304 -0.28441 -0.28199 -0.27767 -0.27372 -0.26629 -0.26157 -0.25871 -0.24347 -0.24107 -0.23752 -0.21597 -0.21558 -0.18547 -0.03479 -0.01913 -0.01664 0.00109 0.03478 0.04985 0.07159 0.07466 0.08240 0.08890 0.08960 0.09380 0.09796 0.10143 0.10766 0.10995 0.11235 0.12097 0.12615 0.12855 0.13430 0.13998 0.14061 0.14703 0.15112 0.15295 0.15574 0.16447 0.16783 0.17023 0.17206 0.17401 0.17755 0.18103 0.18699 0.18957 0.19688 0.19854 0.20172 0.20567 0.21125 0.21411 0.21492 0.22171 0.22617 0.23269 0.23383 0.23832 0.24417 0.24877 0.26237 0.26481 0.26836 0.27499 0.28099 0.28535 0.29237 0.29618 0.29994 0.30670 0.31159 0.31629 0.31880 0.32408 0.32913 0.33011 0.33991 0.34423 0.34762 0.35464 0.36350 0.36719 0.37386 0.37778 0.37915 0.38592 0.39530 0.40180 0.40528 0.40744 0.41252 0.41954 0.42770 0.42982 0.43490 0.43908 0.44263 0.45051 0.46223 0.46330 0.47626 0.48010 0.48716 0.48967 0.49989 0.50797 0.51645 0.52173 0.53361 0.53608 0.54230 0.54681 0.55482 0.56432 0.58001 0.58277 0.60347 0.60773 0.60927 0.61654 0.62983 0.63824 0.64304 0.65427 0.66485 0.67216 0.69035 0.70902 0.72052 0.72327 0.73320 0.75027 0.78685 0.79924 0.80211 0.83624 0.84612 0.86389 0.86930 0.87284 0.88902 0.88975 0.90831 0.91107 0.93177 0.93939 0.94233 0.95203 0.95818 0.96927 0.97706 0.98258 0.98926 1.00487 1.02984 1.03806 1.04708 1.06058 1.07248 1.07841 1.08516 1.09599 1.10408 1.11254 1.12286 1.13163 1.15023 1.15706 1.16949 1.18389 1.19237 1.20272 1.22590 1.23580 1.24400 1.26221 1.27398 1.27923 1.29584 1.30721 1.33014 1.33465 1.35996 1.39294 1.41061 1.42995 1.46452 1.48819 1.50974 1.56360 1.61490 1.66613 1.73893 1.82857 22.33681 22.41503 22.52230 22.56059 22.57308 22.59102 22.61209 22.63061 22.64658 22.65570 22.66757 22.68524 22.69584 22.70863 22.71243 22.72392 22.73720 22.75131 22.76350 22.77791 22.78157 22.81292 41.52477 41.58394 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441476 -0.438353 0.340866 -0.172395 -0.114370 -0.186788 -0.618538 -0.040629 0.042649 -0.538218 -0.510568 -0.508435 -0.790007 0.245274 -0.410374 -0.603144 0.331938 0.224015 -0.365644 -0.724795 -0.603858 -0.413264 0.291840 -0.548488 0.235625 0.233414 0.204407 0.229921 0.209245 0.176772 0.217044 0.227144 0.247588 0.238224 0.219358 0.218026 0.211591 0.249159 0.216850 0.208353 0.235533 0.222504 0.224047 0.338353 0.233568 0.217883 0.208914 0.218349 0.224164 0.249425 0.286177 0.351126 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.103123 -0.087227 0.340866 0.063230 0.119045 0.017618 -0.179372 0.136143 0.042649 -0.094030 -0.024756 -0.071051 -0.112407 0.245274 0.033512 -0.156593 0.331938 0.224015 -0.132077 -0.079650 -0.379694 -0.163839 0.291840 -0.262311 0.00000 2.14016549e-01 -4.97447167e-01 -6.06353700e-02 2.88854923e+02 4.91883171e-01 2.16371919e+02 -4.62397086e+00 1.59546543e+01 1.94266861e+02 -8.8769 -3.3512 -0.0003 0.0004 0.0006 11.0077 37.2221 53.9004 56.1921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1785 53.7835 56.1234 69.9661 101.4291 109.7385 123.9496 136.5275 158.9949 176.6880 187.3243 201.9431 216.6433 227.2223 234.7884 253.8892 258.6534 283.9533 295.6825 300.9691 324.1083 337.2389 352.4898 357.4615 372.2876 387.5840 396.6228 436.0622 441.7355 446.4862 458.2941 471.0298 486.5040 526.8477 533.7280 555.3162 579.0418 597.8645 607.8697 623.1207 636.2121 648.4775 655.4534 708.3630 723.9758 726.0769 752.2098 782.2698 793.9936 809.4819 826.5384 832.8701 857.8523 866.2388 879.3463 898.7999 916.6544 924.1182 949.8152 954.9846 959.9130 978.1121 985.1337 993.7227 1012.3816 1023.9714 1035.8392 1042.3201 1052.5349 1062.2627 1081.2301 1103.4934 1107.9856 1122.9341 1129.5171 1134.1992 1138.9509 1161.4878 1165.6558 1177.3583 1183.4059 1201.8259 1207.5964 1216.3092 1218.6508 1242.6310 1250.1830 1256.8884 1263.9229 1271.3496 1273.8222 1277.8880 1287.9598 1292.6709 1300.1956 1308.6062 1322.3029 1328.8145 1335.9240 1338.3089 1346.7575 1357.6068 1362.8115 1377.2511 1384.1677 1387.1082 1404.1782 1427.6076 1455.5846 1461.8326 1462.9272 1469.5287 1470.9462 1475.1354 1481.0013 1490.7471 1495.7692 1500.1740 1501.4580 1600.5423 1619.5356 2118.0357 2896.6243 2916.0067 2942.0463 2953.8704 2959.5308 2971.5582 2972.4935 2975.2487 2998.1632 2998.9859 3006.6563 3018.4343 3022.9227 3030.9284 3036.9050 3041.9911 3057.5597 3068.2673 3075.7975 3091.8150 3091.9003 3096.6273 3107.8922 3130.1971 3169.1345 3426.6112 3545.3192 3579.8663 5.3292 3.5159 2.3848 4.2519 3.6868 2.5588 4.3475 1.9717 3.6754 2.8103 2.3726 1.8283 3.9683 1.9641 2.0751 2.3007 2.8430 1.3783 2.1470 3.1992 3.8896 2.6785 1.1318 3.3536 2.5291 2.8579 3.4831 2.9208 4.1509 3.3095 3.8076 4.0115 3.2377 3.9683 4.3830 3.0211 4.7134 3.9868 4.5425 1.3729 2.9555 2.8714 1.2427 3.5603 3.3425 2.9450 2.2151 2.2609 1.7141 1.7654 1.6258 1.5977 1.8384 2.1128 2.1895 2.1486 2.5718 2.2214 1.8283 1.4281 2.6621 3.5735 1.7032 2.6223 2.5275 1.7927 2.4278 2.1860 2.0388 1.9864 2.2682 1.8120 1.8262 2.5232 1.9669 1.6903 2.1969 1.5738 2.2019 1.4267 1.3586 2.0595 2.0350 1.3559 1.5074 1.4399 1.3784 1.7751 1.5292 1.4383 1.3517 1.5123 1.5310 1.4384 1.5999 1.3636 1.3779 1.3363 1.4915 1.4673 1.4817 1.6079 1.3824 1.6333 3.0772 1.2256 1.1902 3.4150 1.1210 1.0715 1.0661 1.0927 1.0507 1.0710 1.0662 1.0538 1.0761 2.7048 1.0833 6.7125 6.6375 6.0720 1.0804 1.0800 1.0801 1.0651 1.0773 1.0505 1.0643 1.0501 1.0615 1.0608 1.0383 1.0941 1.1007 1.0620 1.1010 1.0969 1.1021 1.0986 1.0998 1.0914 1.0984 1.1029 1.0977 1.0880 1.0954 1.1576 1.0660 1.0660 0.0043 0.0060 0.0044 0.0123 0.0223 0.0182 0.0394 0.0217 0.0547 0.0517 0.0491 0.0439 0.1097 0.0597 0.0674 0.0874 0.1121 0.0655 0.1106 0.1707 0.2407 0.1795 0.0829 0.2525 0.2065 0.2529 0.3228 0.3272 0.4772 0.3887 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141.5310 0.7168 1.2795 1.0421 13.5502 7.6865 16.4138 11.0051 14.1623 2.7711 7.2451 0.8082 0.8667 4.4165 3.5598 1.7630 1.1537 58.3194 11.2850 16.8936 60.0263 4.5333 6.6091 1.1034 0.9391 3.2280 9.8028 2.7619 17.4509 2.4674 31.6030 4.3095 10.0438 7.1178 17.8898 10.0307 14.7529 2.6672 28.6138 70.9747 1.8568 18.4681 7.8228 9.0204 4.3216 4.0318 8.2023 1.6481 2.1067 2.8484 5.6133 5.5333 23.9514 207.5573 31.9114 15.9936 8.2519 16.7286 7.2932 1.3731 2.9286 1.5079 5.0724 6.4504 7.2221 24.5906 6.3034 37.5257 1.4960 4.1255 3.0571 6.3243 19.6582 4.3608 2.0515 2.3139 9.6853 0.2057 0.8028 2.2756 0.9450 8.9641 7.3366 14.9062 21.5273 38.6394 9.8290 3.6616 5.7984 6.0241 1.8585 13.7713 15.1815 4.8869 13.2956 76.7676 14.0869 11.4180 65.4767 2.8093 16.2806 12.8980 24.1010 28.2937 7.7328 6.4931 60.6357 62.1916 16.3803 31.4740 26.2834 43.3976 31.8726 24.7825 49.0978 10.3589 22.0823 48.6598 76.1592 18.8151 36.9380 23.7543 26.2766 12.9932 9.6250 69.0157 8.0462 37.2855 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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