Gaussian 09 GINC-KIMIK2031 CBGUSER 000183135 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000183135.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 000183135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 4 35 23 55 23 5 6 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 13 36 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1.4347 0.995 1.3757 0.9948 1.2148 1.5411 1.5391 1.1133 1.5346 1.1052 1.1078 1.525 1.1088 1.1061 1.4996 1.1106 1.1128 1.0948 1.0999 1.0954 1.3363 1.0902 1.5021 1.0911 1.5376 1.5345 1.1138 1.1089 1.5014 1.1092 1.1088 1.5027 1.1119 1.111 1.4932 1.1158 1.1166 1.3364 1.0887 1.3359 1.0903 1.5031 1.5048 1.11 1.1094 1.0928 1.504 1.5026 1.1117 1.1103 1.0892 1.3359 1.0891 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 23 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 31 31 32 7 7 10 9 9 13 12 12 12 14 14 37 11 11 11 15 15 39 10 10 10 16 16 41 11 11 11 23 23 43 12 12 18 13 13 20 18 18 18 21 21 47 15 15 17 20 20 20 22 22 50 16 16 19 17 17 22 19 19 21 2 2 3 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 55 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 10 34 34 13 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 23 43 44 43 44 44 18 45 45 20 46 46 21 47 48 47 48 48 17 49 49 22 50 51 50 51 51 19 52 52 22 53 53 21 54 54 3 14 14 110.5622 112.8697 109.4539 110.3383 102.0555 111.3212 111.6875 111.6046 111.0025 110.3218 109.2499 110.179 110.1029 105.8545 111.2236 109.6291 110.1191 109.7337 110.1003 105.8956 111.8776 109.9874 108.9442 109.0878 111.558 105.1703 111.4521 110.6825 111.8443 107.7211 107.7803 107.156 123.0636 115.0057 121.9278 123.7316 122.1367 114.1316 112.7417 110.1276 109.73 109.9613 108.589 105.4195 110.8051 109.308 110.0731 110.1583 111.1042 105.239 110.2182 108.9817 111.6466 111.5188 109.2996 105.089 111.0357 109.972 110.1226 108.896 110.926 105.746 122.7493 115.0051 122.1966 123.5645 114.474 121.9586 108.2658 110.2215 111.5048 110.3623 111.2736 105.2119 123.2467 121.89 114.7877 110.0239 110.143 110.7903 109.3597 111.3423 105.0709 122.9611 122.1567 114.8727 122.9305 114.7194 122.3135 123.344 114.6624 121.9865 118.698 111.1311 130.1655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 55 55 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 7 7 34 34 9 9 9 36 36 36 14 14 14 37 37 37 38 38 38 12 12 12 37 37 37 38 38 38 11 11 39 39 40 40 10 10 41 41 42 42 11 11 43 43 44 44 12 12 45 45 13 13 46 46 21 21 47 47 48 48 18 18 47 47 48 48 22 22 50 50 51 51 20 20 50 50 51 51 17 17 53 53 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 4 4 4 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 5 6 24 3 14 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 10 34 10 34 10 34 13 36 13 36 16 41 42 16 41 42 15 39 40 15 39 40 15 39 40 23 43 44 23 43 44 23 43 44 18 45 18 45 18 45 20 46 20 46 20 46 2 3 2 3 2 3 17 49 17 49 19 52 19 52 15 49 15 49 15 49 22 53 22 53 22 53 16 52 16 52 16 52 21 54 21 54 21 54 19 54 19 54 69.2519 -53.58 -172.3111 0.4247 179.6607 67.0885 -170.4857 -54.515 -170.6658 -48.24 67.7307 -45.174 77.2519 -166.7775 -63.8599 57.6786 173.8036 174.4068 -64.0547 52.0704 48.8689 170.4074 -73.4675 -167.1212 71.4773 -43.3099 70.3701 -51.0314 -165.8186 -46.0184 -167.4198 77.7929 171.5283 51.6662 -67.7414 50.0508 -69.8113 170.7811 -66.1244 174.0135 54.6058 137.2131 -43.3903 -100.8677 78.5289 14.8829 -165.7205 179.4074 -0.5028 0.0517 -179.8585 121.5079 -115.8049 -0.1667 -58.5754 64.1118 179.75 -65.277 173.1391 58.0172 171.5026 49.9187 -65.2032 55.8902 -65.6937 179.1844 -68.7872 170.6196 54.4734 54.5257 -66.0675 177.7864 169.3984 48.8052 -67.341 92.8734 -84.6303 -146.0438 36.4526 -29.8243 152.6721 111.3106 -68.0793 -9.8747 170.7354 -125.632 54.9781 113.858 -67.019 -124.9146 54.2083 -8.9399 170.183 -174.4005 2.2703 2.9259 179.5967 -179.2209 -0.4052 0.1246 178.9403 104.9857 -71.901 -134.213 48.9004 -17.7461 165.3672 -96.0239 81.8212 143.2622 -38.8928 26.8483 -155.3066 91.3012 -87.5937 -148.0689 33.0362 -32.2513 148.8538 -127.1413 51.901 111.7582 -69.1995 -3.9112 175.131 177.2573 -1.7165 -0.4265 -179.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 17728 LenP2D= 53668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.98D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00190 0.00227 0.00302 0.00331 0.00348 0.00376 0.00473 0.00519 0.00539 0.00690 0.00734 0.00761 0.00964 0.01249 0.01615 0.01635 0.01640 0.01659 0.01677 0.01856 0.02013 0.02081 0.02500 0.02650 0.03075 0.03361 0.03518 0.03756 0.03849 0.03936 0.04113 0.04300 0.04634 0.04702 0.04778 0.04802 0.04828 0.04992 0.05204 0.05344 0.05429 0.05518 0.05601 0.05657 0.05943 0.06163 0.06283 0.06549 0.07090 0.07519 0.08031 0.08197 0.08368 0.08522 0.08755 0.09236 0.09365 0.09550 0.09701 0.09834 0.09955 0.12030 0.12351 0.12453 0.12569 0.12773 0.12947 0.13342 0.13910 0.14114 0.14536 0.15528 0.15852 0.15919 0.15944 0.15980 0.15990 0.16006 0.16020 0.16028 0.16064 0.16222 0.17330 0.18162 0.18479 0.19922 0.20512 0.20868 0.21370 0.21716 0.21836 0.21988 0.22169 0.22221 0.22428 0.22544 0.22623 0.23852 0.24815 0.26040 0.27877 0.28020 0.28450 0.28922 0.29042 0.30101 0.30617 0.31511 0.31899 0.31996 0.32051 0.32088 0.32155 0.32217 0.32258 0.32307 0.32348 0.32381 0.32407 0.32497 0.32512 0.32558 0.32633 0.32673 0.32683 0.32725 0.32801 0.32895 0.32938 0.33044 0.33062 0.33284 0.33520 0.33663 0.33810 0.34102 0.34249 0.34343 0.34596 0.34726 0.34802 0.34858 0.34924 0.34945 0.35071 0.37039 0.38274 0.48530 0.48731 0.49725 0.57281 0.58051 0.58298 0.60137 0.87370 1.09404 1.30293 8.37353 RFO step: Lambda=-1.58373482D-07. 1 2 3 0.00229328 0.00000297 0.00000000 0.00000110 0.00000002 0.00000002 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 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 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-0.00053 0.00225 0.00205 0.00216 0.00196 0.00208 0.00188 -0.00008 0.00014 -0.00012 0.00011 -0.00035 -0.00013 -0.00292 -0.00343 -0.00270 -0.00320 -0.00307 -0.00357 -0.00035 -0.00034 -0.00015 -0.00013 0.00045 0.00005 0.00022 -0.00018 -0.00096 -0.00098 -0.00111 -0.00113 -0.00107 -0.00109 0.00194 0.00182 0.00221 0.00209 0.00210 0.00199 0.00120 0.00159 0.00130 0.00170 0.00127 0.00167 -0.00387 -0.00362 -0.00400 -0.00375 -0.00396 -0.00371 0.00004 -0.00022 0.00016 -0.00010 2.79015 1.89432 2.63831 1.88456 2.38299 2.92659 2.92256 2.09469 2.93199 2.09696 2.09621 2.91564 2.09746 2.09571 2.86081 2.09999 2.09091 2.08913 2.08653 2.09091 2.56920 2.08499 2.87686 2.08209 2.94202 2.95104 2.09154 2.09174 2.86604 2.09463 2.08982 2.87509 2.09623 2.09441 2.84973 2.08573 2.08440 2.56723 2.08307 2.56727 2.08075 2.87490 2.87743 2.09933 2.09044 2.08118 2.87727 2.87769 2.09886 2.09050 2.08268 2.56562 2.08188 2.08165 1.89328 1.90411 1.92925 1.93965 1.80999 1.96480 1.90649 1.90700 1.95429 1.90997 1.89942 1.91476 1.91822 1.86497 1.96935 1.89501 1.89808 1.91904 1.91797 1.86104 1.98404 1.88393 1.89561 1.91358 1.92395 1.85811 1.94459 1.92465 1.93624 1.89444 1.88414 1.87776 2.17771 2.03263 2.07284 2.19222 2.07756 2.01339 1.99037 1.92344 1.90556 1.91160 1.86657 1.86108 1.95641 1.88193 1.91699 1.92020 1.91644 1.86959 1.95036 1.91350 1.90499 1.89857 1.92550 1.86913 1.95851 1.89792 1.90592 1.86805 1.91708 1.91579 2.17482 2.02933 2.07756 2.17642 2.02442 2.08140 1.92823 1.90841 1.92470 1.90944 1.92131 1.87079 2.18564 2.06898 2.02712 1.94491 1.90426 1.92018 1.91049 1.91290 1.86951 2.18143 2.07343 2.02777 2.18416 2.02234 2.07580 2.17434 2.02828 2.07995 2.09718 1.98432 2.20154 1.23496 -0.95989 -3.00679 -0.00126 -3.12587 1.11346 -3.04275 -1.01061 -2.98910 -0.86213 1.17001 -0.86740 1.25957 -2.99148 -1.04703 1.08488 3.10343 3.06124 -1.09004 0.92851 0.93982 3.07174 -1.19290 -2.99293 1.16352 -0.84438 1.16603 -0.96070 -2.96861 -0.87969 -3.00642 1.26886 3.06310 0.95821 -1.12037 0.94476 -1.16014 3.04447 -1.09856 3.07972 1.00114 2.15250 -0.99005 -2.02049 1.12014 0.01954 -3.12301 3.13638 -0.01104 -0.00423 3.13154 2.12173 -2.05510 -0.01279 -1.01423 1.09213 3.13444 -1.12760 3.03952 1.00787 2.99744 0.88138 -1.15027 0.95883 -1.15723 3.09430 -1.27776 2.94232 0.85215 0.88677 -1.17634 3.01668 2.89712 0.83401 -1.25615 1.85896 -1.22372 -2.33035 0.87017 -0.27682 2.92369 1.92807 -1.16635 -0.18697 3.00180 -2.23239 0.95637 1.55665 -1.56676 -2.64583 0.51395 -0.56690 2.59289 -3.05188 0.02949 0.02928 3.11065 -3.08024 0.02425 0.01275 3.11724 1.99975 -1.08291 -2.18099 1.01953 -0.12816 3.07236 -2.06435 1.03132 2.11701 -1.07050 0.06556 -3.12196 1.89599 -1.20937 -2.27560 0.90223 -0.22942 2.94841 -2.10896 0.99483 2.06628 -1.11312 0.02067 3.12446 3.07241 -0.03034 -0.02197 -3.12472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000017 0.008083 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.998352e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 4 35 23 55 23 5 6 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 13 36 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1.4764 1.0024 1.3961 0.9973 1.261 1.5487 1.5465 1.1085 1.5515 1.1096 1.1093 1.5429 1.11 1.109 1.5139 1.1113 1.1065 1.1055 1.1041 1.1065 1.3595 1.1033 1.5223 1.1018 1.5569 1.5616 1.1068 1.1069 1.5167 1.1084 1.1059 1.5214 1.1093 1.1083 1.508 1.1037 1.103 1.3585 1.1023 1.3585 1.1011 1.5213 1.5227 1.1109 1.1062 1.1013 1.5227 1.5228 1.1106 1.1062 1.1021 1.3576 1.1017 1.1016 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 23 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 31 31 32 7 7 10 9 9 13 12 12 12 14 14 37 11 11 11 15 15 39 10 10 10 16 16 41 11 11 11 23 23 43 12 12 18 13 13 20 18 18 18 21 21 47 15 15 17 20 20 20 22 22 50 16 16 19 17 17 22 19 19 21 2 2 3 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 55 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 10 34 34 13 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 23 43 44 43 44 44 18 45 45 20 46 46 21 47 48 47 48 48 17 49 49 22 50 51 50 51 51 19 52 52 22 53 53 21 54 54 3 14 14 108.4773 109.0941 110.538 111.1292 103.7049 112.5771 109.2353 109.264 111.9722 109.4341 108.8268 109.7053 109.9093 106.8549 112.8318 108.5733 108.7573 109.9535 109.8919 106.6298 113.6837 107.9407 108.6108 109.6352 110.2317 106.4621 111.419 110.2681 110.9399 108.5414 107.9534 107.5922 124.7698 116.4642 118.7659 125.6157 119.0318 115.3519 114.0338 110.2069 109.1784 109.5243 106.9543 106.6335 112.0824 107.8359 109.83 110.0214 109.8106 107.119 111.7635 109.6262 109.1526 108.7786 110.3215 107.0836 112.1851 108.7425 109.2043 107.038 109.8514 109.776 124.6116 116.269 119.0349 124.7027 115.9896 119.2543 110.4821 109.3551 110.2694 109.4025 110.0807 107.1845 125.2291 118.5392 116.1485 111.4357 109.1011 110.0215 109.4606 109.6027 107.1174 124.9798 118.8016 116.1877 125.1497 115.8695 118.9303 124.5721 116.2182 119.1746 120.1617 113.7003 126.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 35 35 35 55 55 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 7 7 34 34 9 9 9 36 36 36 14 14 14 37 37 37 38 38 38 12 12 12 37 37 37 38 38 38 11 11 39 39 40 40 10 10 41 41 42 42 11 11 43 43 44 44 12 12 45 45 13 13 46 46 21 21 47 47 48 48 18 18 47 47 48 48 22 22 50 50 51 51 20 20 50 50 51 51 17 17 53 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 4 4 4 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 5 6 24 3 14 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 10 34 10 34 10 34 13 36 13 36 16 41 42 16 41 42 15 39 40 15 39 40 15 39 40 23 43 44 23 43 44 23 43 44 18 45 18 45 18 45 20 46 20 46 20 46 2 3 2 3 2 3 17 49 17 49 19 52 19 52 15 49 15 49 15 49 22 53 22 53 22 53 16 52 16 52 16 52 21 54 21 54 21 54 19 54 19 70.7593 -54.9954 -172.2734 -0.072 -179.0717 63.7823 -174.3533 -57.9209 -171.2817 -49.4174 67.015 -49.7137 72.1507 -171.4169 -60.0031 62.1431 177.7984 175.3849 -62.4688 53.1865 53.8332 175.9794 -68.3653 -171.5115 66.6379 -48.4071 66.7797 -55.0709 -170.1159 -50.4319 -172.2825 72.6725 175.4498 54.8535 -64.243 54.0829 -66.5134 174.3901 -62.9914 176.4123 57.3158 123.3769 -56.6958 -115.7178 64.2095 1.1641 -178.9085 179.6545 -0.6518 -0.2713 179.4224 121.6151 -117.6969 -0.6955 -58.0885 62.5995 179.6008 -64.6513 174.1058 57.6992 171.7023 50.4595 -65.9472 54.8968 -66.346 177.2473 -73.177 168.6252 48.8544 50.8373 -67.3605 172.8687 166.0268 47.829 -71.9418 106.3816 -70.2313 -133.6425 49.7446 -15.9799 167.4072 110.475 -66.8351 -10.7057 171.9842 -127.8862 54.8037 89.3569 -89.5723 -151.4403 29.6305 -32.305 148.7658 -174.8397 1.7089 1.6863 178.2349 -176.5106 1.3866 0.718 178.6152 114.6326 -61.9898 -124.8982 58.4794 -7.282 176.0957 -118.3898 58.9857 121.1694 -61.4551 3.6359 -178.9887 108.5636 -69.3831 -130.4568 51.5965 -13.2177 168.8357 -120.6127 57.2069 118.618 -63.5624 1.4109 179.2305 176.0337 -1.726 -1.268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256013 0.1462129 0.1136548 -9.90202 -9.89381 -9.89314 -9.89303 -9.89250 -9.89239 -9.89130 -9.89069 -9.89012 -9.88991 -9.88950 -9.88828 -9.88543 -9.88425 -9.88357 -9.88153 -9.87990 -9.86452 -1.04391 -0.95451 -0.91300 -0.75003 -0.74332 -0.73440 -0.71922 -0.70403 -0.69152 -0.67662 -0.65657 -0.63361 -0.61124 -0.58799 -0.57288 -0.55622 -0.52738 -0.52673 -0.51800 -0.49717 -0.49233 -0.48841 -0.48685 -0.45259 -0.43636 -0.42607 -0.41804 -0.41471 -0.41079 -0.40533 -0.40266 -0.39598 -0.39245 -0.38786 -0.38411 -0.37637 -0.37160 -0.36945 -0.35865 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.9677 -1.3317 -1.3586 2.1344 -143.6208 -144.0358 -132.2214 5.7256 2.4113 -5.2099 -3.6615 -4.0765 7.7380 5.7256 2.4113 -5.2099 -0.5899 13.8808 2.0381 17.7875 -25.6821 16.5450 29.9660 22.4850 1.3373 -7.6082 -8589.8650 -3897.8344 -840.6529 727.3121 121.2239 669.5536 197.6458 84.2354 170.2466 -2125.9812 -1551.6421 -752.3364 45.6241 72.3517 229.3530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2654935 0.1381629 0.0999265 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= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 17282 LenP2D= 51468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.02D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 285 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1004.99153625479 -1005.14081885813 -0.149282603341 -1005.48992656719 -0.349107709059 -1005.43039329928 0.059533267909 -1005.56204426377 -0.131650964488 -1005.56688045310 -0.004836189332 -1005.56709764195 -0.000217188855 -1005.56714726852 -0.000049626565 -1005.56715686863 -0.000009600110 -1005.56720848660 -0.000051617967 -1005.56721372427 -0.000005237671 -1005.56721180834 0.000001915927 -1005.56721403694 -0.000002228598 -1005.56721410607 -0.000000069132 -1005.56721410730 -0.000000001236 -1005.56721410744 -0.000000000137 -1005.56721410755 -0.000000000106 -1005.56721411 17 1.001390335369e+03 -6.339156053932e+03 2.333984327854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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. 3.80732310e-01 -5.23936014e-01 -5.34498798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016020105 0.021202730 0.006308906 0.025326107 -0.000974013 -0.014792583 -0.066773967 0.024014911 -0.001569063 -0.008456401 -0.010211168 -0.007916403 -0.005240690 -0.001229990 0.003686940 -0.004109616 -0.002238241 0.001168545 -0.000948068 0.003998867 0.006242094 -0.001193074 0.007215463 -0.001222334 -0.015158596 0.011710836 0.004940001 0.012305931 -0.013716837 -0.000953651 -0.013687966 0.003497755 0.011665340 -0.002249151 0.010912818 0.002998746 -0.001967230 -0.012485835 0.002828551 0.003125670 -0.019184411 0.005047640 -0.013518930 0.013840372 0.007388638 -0.015555215 -0.008495422 0.002724809 0.013437901 0.007685755 0.001842754 0.017869986 -0.000327546 -0.009699834 0.009541578 -0.007807418 -0.007587447 0.018859639 -0.002298196 -0.002636023 0.008668173 0.016037754 -0.004848607 0.001569700 -0.017246957 0.000004671 0.047253225 -0.021200999 0.001641131 -0.003581170 -0.005274241 -0.005457645 -0.002404500 -0.001806058 0.000622481 0.000211853 0.002439092 -0.000270617 0.002790100 -0.000959015 0.000618801 -0.000939226 -0.001589496 0.000860188 -0.003206575 0.000628943 -0.001198196 -0.000735742 -0.003693954 -0.002521966 -0.004770559 0.002980770 -0.004728356 0.002858952 0.001601417 0.000494315 -0.004021934 -0.002182113 0.005389162 0.000183425 -0.007326866 -0.004308406 0.001166986 -0.002774383 -0.004131358 -0.000384454 0.006061885 0.003528944 0.004623042 -0.003265560 -0.000286468 0.001411172 -0.000073891 -0.001148204 -0.001003488 -0.001737470 0.000306275 0.000499859 -0.001940628 -0.000712888 0.004282875 0.001729064 -0.001676008 -0.002883787 0.003483073 0.000900977 0.001813496 0.007396835 -0.001248869 -0.008250712 0.005982827 -0.001076783 0.006374242 -0.004092873 0.004898767 0.002749242 0.003409643 -0.006362094 -0.000876717 -0.000806822 -0.001200698 -0.004157700 -0.001566584 -0.000002563 -0.005416702 0.002058264 -0.001431948 -0.001289939 -0.000579247 0.001646385 -0.000879861 0.003467312 0.002404137 -0.004134248 -0.003677182 0.007322048 -0.002346671 -0.006064321 -0.005991095 0.001462473 0.004991848 0.005766283 -0.004262842 0.000479506 0.001732577 0.066773967 0.009620863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.59014567926 -1005.59017270239 -0.000027023127 -1005.59017228986 0.000000412533 -1005.59017287076 -0.000000580905 -1005.59017288612 -0.000000015354 -1005.59017289754 -0.000000011430 -1005.59017289797 -0.000000000428 -1005.59017289809 -0.000000000112 -1005.59017289807 0.000000000013 -1005.59017290 9 1.000254316707e+03 -6.165168839708e+03 2.247579254616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827261 -18.784541 -18.722056 -10.053467 -9.928280 -9.915226 -9.911377 -9.901157 -9.900347 -9.900091 -9.899006 -9.898502 -9.898458 -9.897859 -9.897522 -9.896886 -9.896540 -9.892408 -9.891522 -9.884099 -9.882120 -9.880018 -9.866602 -1.033692 -0.950258 -0.891107 -0.746641 -0.738246 -0.727829 -0.715045 -0.700946 -0.687669 -0.674161 -0.654797 -0.633705 -0.610914 -0.588491 -0.574205 -0.557385 -0.530270 -0.523841 -0.513863 -0.496310 -0.489793 -0.487801 -0.481660 -0.456477 -0.437839 -0.425023 -0.413780 -0.409477 -0.408860 -0.398220 -0.397616 -0.392817 -0.390229 -0.387114 -0.383812 -0.377836 -0.367961 -0.361573 -0.358052 -0.352138 -0.346828 -0.341680 -0.335112 -0.329924 -0.317373 -0.314741 -0.311979 -0.307641 -0.304272 -0.301317 -0.297873 -0.297558 -0.295218 -0.292191 -0.285834 -0.281749 -0.277792 -0.274685 -0.256565 -0.232858 -0.216594 -0.215166 -0.209031 -0.200808 -0.190885 -0.068819 -0.034037 -0.018871 -0.000852 0.010556 0.024011 0.073975 0.088719 0.092500 0.093514 0.099180 0.101815 0.104841 0.109233 0.116116 0.118005 0.120774 0.122804 0.130151 0.132776 0.133773 0.135928 0.141777 0.142313 0.146984 0.148355 0.152910 0.156810 0.160441 0.162294 0.168561 0.168791 0.169560 0.176284 0.177814 0.179540 0.183968 0.186894 0.191355 0.194581 0.198056 0.201059 0.204241 0.208189 0.216998 0.218069 0.231112 0.240079 0.241309 0.246444 0.252441 0.254495 0.262551 0.266294 0.270599 0.273558 0.281046 0.286514 0.294161 0.295627 0.302933 0.307142 0.311174 0.314034 0.315404 0.323651 0.326818 0.331278 0.333674 0.339326 0.342484 0.347824 0.348193 0.357486 0.360723 0.367148 0.372695 0.378412 0.380127 0.384519 0.387690 0.398378 0.399123 0.402160 0.413448 0.416712 0.422585 0.429031 0.433575 0.440757 0.449082 0.453351 0.460707 0.461138 0.463935 0.470584 0.474436 0.478930 0.486862 0.491328 0.499255 0.507633 0.513173 0.516829 0.539705 0.545220 0.553220 0.555974 0.570234 0.581083 0.585079 0.600709 0.614896 0.618792 0.628495 0.633348 0.636677 0.667481 0.677461 0.689875 0.701653 0.719809 0.725059 0.751882 0.772137 0.788886 0.796768 0.806423 0.819874 0.838534 0.853031 0.863577 0.884298 0.893032 0.914874 0.922100 0.929017 0.949591 0.951131 0.961719 0.974964 0.987283 0.994959 1.004463 1.010445 1.016620 1.021410 1.040561 1.045116 1.072484 1.083152 1.097024 1.106356 1.114972 1.118194 1.123349 1.128147 1.144471 1.151959 1.167934 1.171444 1.186056 1.196169 1.207444 1.222457 1.239180 1.253868 1.287149 1.295667 1.322894 1.326640 1.329470 1.350647 1.352256 1.368534 1.376859 1.390993 1.402403 1.411795 1.475787 1.632691 1.688957 1.721054 22.359126 22.371857 22.416694 22.451364 22.473273 22.524355 22.557123 22.604064 22.613305 22.630022 22.646751 22.654253 22.658198 22.658864 22.675594 22.688248 22.699472 22.723327 22.741057 22.753432 41.439604 41.516201 41.564545 29.115969 29.117090 29.118363 15.958205 15.960766 15.955308 15.958712 15.957213 15.957325 15.957743 15.955972 15.955703 15.957888 15.956470 15.957095 15.957333 15.956833 15.955869 15.957123 15.957293 15.957211 15.957733 15.957537 2.509311 2.851823 2.495597 1.405389 1.439099 1.452825 1.472645 1.501048 1.513684 1.435801 1.523650 1.536553 1.559643 1.593230 1.639858 1.576060 1.540227 1.468754 1.353941 1.060683 1.157694 1.299460 1.155133 1.674297 1.741323 1.349017 1.145725 1.066724 1.137643 1.185278 1.284417 1.221903 1.246317 1.192996 1.219768 1.091663 1.306575 1.188850 1.464315 1.429895 1.321201 1.363686 1.387003 1.228448 1.312803 1.204750 1.256525 1.283729 1.241815 1.374079 1.193438 1.281750 1.193514 1.630803 1.707549 1.195221 1.183196 1.371050 2.197464 2.144924 1.180375 1.173628 1.227890 1.360747 2.125998 2.292418 1.337958 1.369028 1.434348 1.502975 1.543770 1.288473 1.229340 1.051829 1.102635 1.026856 1.155280 1.127697 1.127384 1.150608 1.048701 1.125070 1.134412 1.305687 1.182451 1.208066 1.126866 1.242371 1.181549 1.387856 1.380448 1.411908 1.296788 1.159660 1.241544 1.211045 1.323766 1.133878 1.239889 1.279351 1.338225 1.409088 1.278907 1.106899 1.293175 1.211941 1.314776 1.309856 1.453713 1.342314 1.298424 1.371537 1.452082 1.298683 1.142584 1.226453 1.304724 1.425395 1.363881 1.473781 1.461476 1.572081 1.570442 1.386832 1.634260 1.478492 1.610455 1.616943 1.459940 1.573160 1.333099 1.417152 1.546826 1.536582 1.753258 1.584648 1.644391 1.471284 1.741549 1.568568 1.590237 1.657379 1.682477 1.631438 1.545095 1.708933 1.822703 1.708571 1.679532 1.581691 2.215054 1.796658 2.056871 2.158222 2.184204 2.029120 1.951232 2.058930 2.289912 2.222894 1.949997 2.307793 1.816501 2.327262 2.075969 2.143092 1.955314 1.709668 1.722470 2.024166 1.821147 1.978970 1.991302 2.011206 2.232014 2.237838 2.451653 2.391194 2.562632 2.234529 2.307451 2.598806 2.137748 2.300043 2.352407 2.226427 2.278863 2.187015 2.438057 2.493894 2.653900 2.842355 2.869316 2.951266 2.878489 2.820631 2.872842 2.927327 2.910528 2.948050 2.937209 2.968881 2.999130 3.054225 2.923185 2.828647 3.080988 3.013335 2.917348 3.079537 3.013068 2.987108 2.879452 2.711530 2.629477 2.774541 2.599192 2.642642 2.713326 2.782829 2.660115 2.648077 2.643868 2.595743 2.728418 2.674410 2.767543 2.730533 2.696170 2.739966 2.715505 2.863969 2.928603 2.781906 2.773227 2.754913 2.712275 2.759615 2.802671 2.758959 2.803559 2.827655 2.850271 2.779082 2.834276 4.613223 5.064956 5.204982 57.404323 57.403845 57.402617 57.400253 57.397679 57.411777 57.411715 57.414698 57.410547 57.402879 57.397352 57.392548 57.383275 57.376173 57.374925 57.377431 57.380745 57.391536 57.393470 57.404096 105.854143 105.843335 105.846021 1.000254316707D+03 PT43678.300S 2017-10-16T06:56:37.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13225 0.85958 0.93614 0.90617 1.14067 1.19320 1.13872 0.37103 0.42746 0.35834 1.13233 0.85940 0.95233 0.87709 1.20109 1.22076 1.04069 0.41447 0.46409 0.25348 1.13241 0.85928 0.96687 0.83964 1.10124 1.07629 1.24540 0.23886 0.35828 0.43548 1.17445 0.81409 0.74364 0.53181 0.80121 0.81026 0.93329 0.02660 0.01289 0.18374 1.17430 0.81415 0.72598 0.62187 0.90054 0.88330 0.88213 0.16066 0.11926 0.13468 1.17428 0.81422 0.72551 0.60984 0.89310 0.88827 0.88766 0.13842 0.12403 0.15811 1.17424 0.81416 0.72243 0.65395 0.90596 0.89524 0.88338 0.18426 0.11175 0.14398 1.17421 0.81433 0.72531 0.67301 0.91680 0.88992 0.91540 0.21354 0.17245 0.21294 1.17444 0.81403 0.75656 0.47617 0.91737 0.86444 0.81676 0.02592 0.14758 0.20446 1.17443 0.81400 0.75536 0.48072 0.91936 0.86435 0.81460 0.04308 0.10982 0.20125 1.17429 0.81420 0.72399 0.63965 0.92007 0.87371 0.86525 0.16714 0.11822 0.14213 1.17425 0.81418 0.72306 0.66002 0.86781 0.88582 0.92639 0.07305 0.13603 0.22460 1.17423 0.81417 0.72569 0.68882 0.90053 0.88815 0.90655 0.16386 0.14307 0.17698 1.17418 0.81410 0.72156 0.68024 0.95436 0.90343 0.85047 0.21078 0.12043 0.05737 1.17442 0.81408 0.75447 0.46404 0.87649 0.79386 0.93293 0.08797 0.19739 0.10128 1.17444 0.81403 0.75687 0.46394 0.91679 0.79228 0.88645 -0.00797 0.19041 0.15220 1.17423 0.81418 0.72442 0.69455 0.89012 0.87882 0.92649 0.13630 0.11569 0.22542 1.17444 0.81404 0.75741 0.46953 0.87268 0.78026 0.94406 0.03146 0.20896 0.09624 1.17423 0.81419 0.72587 0.67866 0.89561 0.88687 0.91262 0.16407 0.11947 0.17618 1.17444 0.81407 0.75565 0.47853 0.91590 0.79127 0.88910 0.02033 0.22560 0.14722 1.17444 0.81409 0.75600 0.46955 0.77238 0.89586 0.92831 0.24222 0.02363 0.11850 1.17444 0.81408 0.75901 0.45282 0.76770 0.89825 0.92906 0.23505 -0.00193 0.10563 1.17466 0.81385 0.81697 0.22415 0.81994 0.76152 0.86271 0.07176 0.15392 0.09867 0.51637 0.29005 0.51511 0.28787 0.51299 0.27862 0.51259 0.27805 0.51460 0.28760 0.51060 0.27556 0.50986 0.24266 0.51606 0.26946 0.50993 0.25185 0.51554 0.27490 0.52050 0.24406 0.47233 0.16323 0.51951 0.23116 0.50610 0.21817 0.51308 0.27896 0.51254 0.27776 0.51430 0.27057 0.50952 0.28031 0.51040 0.28026 0.50189 0.22496 0.50121 0.22175 0.52091 0.24284 0.51901 0.23872 0.51107 0.28426 0.51191 0.28023 0.51676 0.21711 0.50964 0.28505 0.51114 0.27806 0.52061 0.24344 0.52055 0.24252 0.51990 0.24241 0.47255 0.15553 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13232 0.85952 0.93979 0.91812 1.13342 1.16063 1.15027 0.37813 0.41469 0.39689 1.13239 0.85934 0.95672 0.88756 1.18515 1.24220 1.01392 0.41081 0.49031 0.22546 1.13250 0.85922 0.96879 0.86612 1.05867 1.05300 1.27462 0.22417 0.39325 0.45740 1.17449 0.81407 0.74140 0.54670 0.81697 0.79685 0.91158 0.05455 0.01560 0.15426 1.17433 0.81417 0.72656 0.62083 0.89826 0.87724 0.87568 0.17189 0.11574 0.13358 1.17431 0.81423 0.72499 0.61663 0.89024 0.88405 0.88225 0.13296 0.12520 0.15813 1.17427 0.81419 0.72406 0.65081 0.90541 0.88776 0.87870 0.17848 0.09805 0.13977 1.17425 0.81436 0.72461 0.68158 0.90473 0.88668 0.91091 0.20686 0.17860 0.20726 1.17449 0.81408 0.75661 0.48222 0.91263 0.87097 0.78757 0.02607 0.14054 0.21654 1.17449 0.81407 0.75600 0.48632 0.91086 0.86704 0.79166 0.02926 0.11318 0.23115 1.17434 0.81423 0.72742 0.63396 0.88457 0.86682 0.88662 0.12363 0.11745 0.17070 1.17428 0.81423 0.72458 0.65732 0.85062 0.88988 0.92894 0.07499 0.15024 0.20171 1.17426 0.81419 0.72677 0.68135 0.89533 0.88509 0.90109 0.15874 0.14625 0.16206 1.17421 0.81415 0.72521 0.66769 0.95366 0.90029 0.84314 0.18317 0.13112 0.08224 1.17447 0.81411 0.75496 0.47722 0.83987 0.81482 0.92212 0.13480 0.15239 0.10893 1.17449 0.81408 0.75673 0.47583 0.90570 0.77305 0.88928 0.00191 0.22222 0.15310 1.17426 0.81420 0.72550 0.69319 0.88950 0.86796 0.92489 0.14894 0.10774 0.19455 1.17449 0.81410 0.75828 0.47941 0.83561 0.80296 0.93108 0.09116 0.15753 0.10205 1.17426 0.81420 0.72601 0.68900 0.89368 0.88429 0.90336 0.15917 0.13598 0.15273 1.17449 0.81413 0.75682 0.47751 0.90655 0.77442 0.88878 0.01490 0.23483 0.12919 1.17449 0.81413 0.75738 0.47048 0.77911 0.88935 0.90223 0.22298 0.01984 0.13048 1.17449 0.81413 0.75788 0.47065 0.77350 0.89233 0.90347 0.23101 0.01297 0.12971 1.17476 0.81390 0.81868 0.24242 0.82105 0.70837 0.86902 0.06257 0.16774 0.08929 0.51821 0.29606 0.51291 0.29733 0.51195 0.27974 0.51237 0.28156 0.51330 0.29486 0.51037 0.29063 0.51105 0.26664 0.51161 0.28045 0.50823 0.25540 0.51113 0.28474 0.51570 0.26676 0.46872 0.16643 0.51530 0.25738 0.51234 0.25722 0.51289 0.26662 0.51157 0.27923 0.51305 0.26590 0.51006 0.28513 0.51075 0.28345 0.50600 0.23675 0.50489 0.23071 0.51551 0.26002 0.51536 0.25092 0.50823 0.28267 0.51255 0.28356 0.51423 0.24982 0.50870 0.28329 0.51248 0.28285 0.51563 0.26409 0.51563 0.26255 0.51574 0.26202 0.47211 0.14976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483795 -0.403838 -0.287736 -0.026466 -0.408286 -0.402960 -0.451503 -0.689838 -0.181715 -0.174027 -0.399764 -0.466785 -0.545126 -0.474866 -0.193696 -0.166379 -0.540734 -0.146671 -0.532689 -0.171618 -0.160467 -0.160135 0.232206 0.185726 0.189759 0.208304 0.206068 0.191843 0.199009 0.222310 0.207942 0.236363 0.204136 0.217548 0.364843 0.227325 0.230445 0.220489 0.209208 0.221055 0.204809 0.205796 0.257250 0.264396 0.224468 0.233722 0.209100 0.203891 0.235948 0.208012 0.204666 0.220273 0.221812 0.222242 0.378132 0.00000 7.83525752e-01 -1.17129168e-01 -6.34038370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9915 -0.2977 -1.6116 2.5791 -146.7901 -141.6990 -133.7557 7.4059 5.8250 -4.1384 -6.0419 -0.9507 6.9926 7.4059 5.8250 -4.1384 16.1572 30.0593 -7.2046 16.4850 -40.8399 11.6175 31.1161 24.0157 2.2452 -2.0711 -9383.5127 -4800.4489 -758.8806 564.7012 135.6728 477.7040 171.7822 80.9480 132.8344 -2439.1247 -1689.3652 -890.5110 19.2332 73.7708 157.2257 0 -1005.5901729 4.442E-9 2.51E-5 -4.4919743,-0.7068438,5.1988181,5.5060934,4.3307479,-3.0768032 C01 [X(C20H32O3)] 0.7835258 -0.1171292 -0.6340384 @ -0.000026979 -0.000017249 0.000066600 -0.000038771 -0.000004800 0.000015253 -0.000092930 0.000007461 -0.000046509 -0.000015814 -0.000013488 0.000017643 0.000027062 0.000012652 -0.000006733 0.000020853 0.000008585 -0.000008969 -0.000000276 -0.000018318 -0.000011923 0.000004116 0.000002654 -0.000003756 -0.000049435 -0.000020249 -0.000022224 0.000061595 0.000037793 0.000022084 -0.000040622 -0.000000886 0.000051200 0.000066964 -0.000006090 -0.000000753 -0.000005369 -0.000063995 0.000005555 -0.000006199 0.000118982 -0.000030727 -0.000022889 0.000001791 0.000032582 -0.000006056 0.000024982 -0.000012947 0.000047251 0.000003059 0.000030642 -0.000019445 0.000008911 -0.000044056 -0.000008200 -0.000023972 0.000027130 0.000034510 0.000011432 -0.000031887 -0.000017420 0.000013047 -0.000029464 -0.000034992 0.000008265 0.000015327 0.000095826 -0.000002200 0.000053679 -0.000003445 -0.000002506 -0.000005068 -0.000013149 -0.000006857 -0.000003972 -0.000007654 -0.000011207 -0.000001094 -0.000015334 0.000001259 0.000012667 -0.000008580 -0.000009268 -0.000008357 -0.000000249 -0.000001664 0.000003336 -0.000012703 -0.000005222 0.000002677 -0.000002122 -0.000004890 0.000006693 -0.000008399 -0.000000499 0.000010142 0.000004813 -0.000001011 0.000002924 0.000004201 0.000009013 -0.000000606 0.000051276 0.000033745 -0.000059866 -0.000004994 -0.000004427 -0.000002241 0.000004966 -0.000014320 0.000007914 -0.000000844 -0.000001768 0.000004255 -0.000014137 -0.000002497 -0.000000683 0.000000035 0.000001353 0.000004570 0.000004706 0.000001380 -0.000016443 -0.000009830 0.000011148 -0.000012064 0.000023168 -0.000016205 -0.000003768 0.000005062 -0.000066815 -0.000012239 -0.000014512 -0.000016329 -0.000004694 0.000004691 -0.000000363 -0.000001573 -0.000010816 0.000015057 0.000000206 0.000009526 -0.000001618 -0.000007256 0.000011785 0.000005011 0.000004571 0.000016330 -0.000008577 -0.000027203 -0.000013452 0.000008769 0.000000417 0.000005409 0.000007043 0.000001232 0.000016071 0.000006026 0.000001666 -0.000010282 -0.000005195 0.000002159 0.000015681 -0.000006935 0.000013953 288.2121999999998 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000183135 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3554.inp" -scrdir="/scratch/" chk=000183135-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 000183135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000048 0.071943 0.023378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.7451051965 294 680 294 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 55 55 55 1.00e+00 60 F C20H32O3 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 0 288.2121999999998 AuxInfo=1/0/N:8,6,19,22,20,21,16,17,13,18,10,15,9,12,7,11,5,14,4,23,1,2,3/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,23.1/rA:55OOO1CCCCCC3C3CCCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s9;;s11;s10;s11;s12;s13;;s15s17;;s16s19;s17;s19s21;s2s3s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2654935 0.1381629 0.0999265 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= 20503 NPrTT= 102054 LenC2= 17282 LenP2D= 51468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.02D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.04100434455 -1005.13828367360 -0.097279329054 -1005.47424144979 -0.335957776193 -1004.25727354536 1.216967904435 -1005.45423445333 -1.196960907967 -1005.58914102897 -0.134906575649 -1005.58952204090 -0.000381011925 -1005.59009940153 -0.000577360633 -1005.59013318096 -0.000033779427 -1005.59018624498 -0.000053064024 -1005.59018746539 -0.000001220407 -1005.59018560647 0.000001858923 -1005.59019105737 -0.000005450900 -1005.59019118112 -0.000000123758 -1005.59019119004 -0.000000008911 -1005.59019119020 -0.000000000163 -1005.59019119024 -0.000000000041 -1005.59019119025 -0.000000000012 -1005.59019119 18 1.000254139953e+03 -6.165168642363e+03 2.247579206024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523248 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= 710000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.77D+02 6.94D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.51D+02 2.00D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.62D-01 3.39D-02. 165 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.23D-05 5.08D-04. 73 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 6.65D-09 6.16D-06. 4 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.71D-13 2.55D-08. 1 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.05D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 738 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.674 1.608 224.942 0.955 1.004 184.857 453.520 -4.999 341.516 -1.875 -5.801 342.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8176.600S 2017-10-16T07:30:54.000+02:00 -18.82726 -18.78453 -18.72206 -10.05346 -9.92828 -9.91522 -9.91138 -9.90116 -9.90034 -9.90009 -9.89901 -9.89851 -9.89846 -9.89785 -9.89753 -9.89689 -9.89653 -9.89243 -9.89155 -9.88410 -9.88212 -9.88002 -9.86660 -1.03369 -0.95025 -0.89111 -0.74664 -0.73824 -0.72783 -0.71505 -0.70095 -0.68767 -0.67416 -0.65480 -0.63371 -0.61091 -0.58849 -0.57421 -0.55739 -0.53027 -0.52384 -0.51386 -0.49631 -0.48979 -0.48780 -0.48166 -0.45647 -0.43784 -0.42502 -0.41378 -0.40948 -0.40886 -0.39822 -0.39761 -0.39282 -0.39023 -0.38711 -0.38381 -0.37784 -0.36796 -0.36158 -0.35805 -0.35214 -0.34683 -0.34168 -0.33511 -0.32992 -0.31737 -0.31474 -0.31198 -0.30764 -0.30427 -0.30132 -0.29787 -0.29756 -0.29522 -0.29219 -0.28583 -0.28175 -0.27779 -0.27469 -0.25656 -0.23286 -0.21660 -0.21517 -0.20904 -0.20081 -0.19089 -0.06883 -0.03404 -0.01888 -0.00085 0.01056 0.02402 0.07395 0.08870 0.09250 0.09351 0.09918 0.10181 0.10483 0.10921 0.11611 0.11800 0.12078 0.12280 0.13015 0.13277 0.13377 0.13592 0.14177 0.14231 0.14697 0.14835 0.15290 0.15681 0.16043 0.16229 0.16856 0.16879 0.16955 0.17628 0.17781 0.17953 0.18397 0.18689 0.19135 0.19458 0.19805 0.20105 0.20424 0.20818 0.21700 0.21806 0.23111 0.24005 0.24128 0.24643 0.25239 0.25450 0.26257 0.26626 0.27060 0.27357 0.28104 0.28651 0.29415 0.29563 0.30293 0.30713 0.31116 0.31404 0.31540 0.32366 0.32682 0.33127 0.33368 0.33931 0.34248 0.34781 0.34819 0.35748 0.36072 0.36714 0.37269 0.37840 0.38012 0.38451 0.38769 0.39837 0.39912 0.40216 0.41346 0.41672 0.42257 0.42904 0.43357 0.44075 0.44904 0.45335 0.46071 0.46114 0.46394 0.47060 0.47444 0.47894 0.48687 0.49132 0.49925 0.50760 0.51314 0.51682 0.53971 0.54522 0.55317 0.55595 0.57024 0.58109 0.58508 0.60071 0.61490 0.61879 0.62851 0.63334 0.63667 0.66748 0.67746 0.68987 0.70165 0.71980 0.72505 0.75187 0.77213 0.78887 0.79672 0.80641 0.81986 0.83852 0.85304 0.86357 0.88430 0.89303 0.91487 0.92210 0.92901 0.94959 0.95113 0.96170 0.97496 0.98728 0.99495 1.00446 1.01044 1.01662 1.02140 1.04056 1.04512 1.07248 1.08315 1.09702 1.10636 1.11497 1.11820 1.12335 1.12815 1.14447 1.15196 1.16793 1.17144 1.18605 1.19617 1.20745 1.22245 1.23918 1.25388 1.28716 1.29567 1.32289 1.32664 1.32947 1.35065 1.35226 1.36853 1.37684 1.39099 1.40241 1.41174 1.47578 1.63270 1.68897 1.72107 22.35913 22.37186 22.41669 22.45136 22.47327 22.52435 22.55712 22.60406 22.61330 22.63002 22.64675 22.65425 22.65820 22.65886 22.67560 22.68825 22.69947 22.72333 22.74104 22.75343 41.43961 41.51621 41.56454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483800 -0.403811 -0.287791 -0.026408 -0.408270 -0.403096 -0.451478 -0.689778 -0.181518 -0.174466 -0.399925 -0.466574 -0.545031 -0.474882 -0.193739 -0.166313 -0.540717 -0.146830 -0.532832 -0.171747 -0.160543 -0.159940 0.232224 0.185707 0.189715 0.208310 0.206111 0.191866 0.199010 0.222322 0.207938 0.236352 0.204120 0.217527 0.364849 0.227465 0.230475 0.220508 0.209174 0.221024 0.204828 0.205803 0.257245 0.264459 0.224498 0.233764 0.209136 0.203909 0.236008 0.208031 0.204665 0.220324 0.221826 0.222157 0.378135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.118951 -0.025676 -0.287791 0.159300 -0.010244 -0.005118 -0.030146 -0.041367 0.036009 0.052999 0.051057 -0.036376 -0.134400 0.046823 0.030758 0.067452 -0.127673 0.089179 -0.120136 0.048577 0.061283 0.062217 0.232224 0.00000 7.96159322e-01 -1.12183244e-01 6.18579352e-01 2.90673835e+02 1.60848786e+00 2.24941539e+02 9.55326325e-01 1.00379606e+00 1.84856758e+02 -6.1896 -5.0784 0.0003 0.0006 0.0007 6.7739 12.9252 20.1225 24.9965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5292 19.2871 24.8682 33.1112 37.4404 46.5770 56.6538 65.2498 74.3956 80.4350 95.8837 101.2227 118.1206 135.6843 139.2716 155.5676 160.8705 167.7276 187.2487 200.1690 208.6234 221.0334 245.6415 249.2036 259.7243 282.2236 297.5452 324.2268 335.9574 379.0700 401.8224 405.9203 415.8698 430.0389 474.8240 489.2668 501.3139 506.1179 533.5062 536.8878 551.3333 623.3280 686.7749 710.7669 755.7143 760.5242 766.3605 779.0710 796.8245 811.6474 826.3391 833.0361 843.6878 851.9488 876.0565 901.9176 919.4748 922.5473 939.7602 964.3748 968.5233 974.9393 979.1830 980.9050 984.4129 1002.0932 1005.6739 1029.7456 1037.1929 1048.2361 1052.8225 1059.5586 1069.6025 1079.5042 1088.8105 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