Gaussian 09 GINC-KIMIK2033 CBGUSER 000190980 EM64L-G09RevD.01 17-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 272.21279999999985 0 1 AuxInfo=1/0/N:22,15,21,19,20,16,10,14,11,18,8,17,13,5,6,4,7,3,12,9,2,1/CRV:1.2,3.2,8.3,12.3/rA:50OOCCCCCCCCCCCC3CCC3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s1s3;s6s8;s4;s2s7;s9s11;s5;s3;s7;s12s14;s12;s16;s18s19;s9;s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s1;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10724.inp" -scrdir="/scratch/" chk=000190980.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 000190980 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 22 9 48 12 49 4 8 9 15 5 11 23 6 14 24 7 10 25 12 16 26 10 27 28 13 21 29 30 13 31 32 17 18 33 34 17 35 36 37 38 19 39 40 41 20 42 43 20 44 45 46 47 22 50 1.4439 0.9765 1.4515 0.9723 1.5632 1.5352 1.5739 1.5355 1.5325 1.538 1.1245 1.5617 1.5035 1.1231 1.5452 1.5399 1.1218 1.5561 1.5367 1.1169 1.5395 1.1106 1.1044 1.5606 1.4547 1.1059 1.1074 1.5459 1.1013 1.1022 1.5144 1.5426 1.1011 1.1026 1.3362 1.0903 1.0947 1.0959 1.097 1.5364 1.1102 1.1038 1.0861 1.5349 1.1057 1.1042 1.5357 1.1059 1.1061 1.1045 1.1099 1.2045 1.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 8 8 9 3 3 3 5 5 11 4 4 4 6 6 14 5 5 5 7 7 10 6 6 6 12 12 16 3 3 3 10 10 27 1 1 1 3 3 13 6 6 6 8 8 29 4 4 4 13 13 31 2 2 2 7 7 17 9 9 9 11 11 33 5 5 17 3 3 3 36 36 37 7 7 7 19 19 39 12 12 14 12 12 12 20 20 42 16 16 16 20 20 44 18 18 18 19 19 46 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 48 49 8 9 15 9 15 15 5 11 23 11 23 23 6 14 24 14 24 24 7 10 25 10 25 25 12 16 26 16 26 26 10 27 28 27 28 28 3 13 21 13 21 21 8 29 30 29 30 30 13 31 32 31 32 32 7 17 18 17 18 18 11 33 34 33 34 34 17 35 35 36 37 38 37 38 38 19 39 40 39 40 40 14 41 41 20 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 111.0883 110.8315 108.4641 100.0361 113.5761 115.5649 110.5307 108.4084 109.9299 104.125 107.5414 120.1318 107.6119 106.8897 106.8377 113.7656 109.229 111.6517 108.7444 106.5254 107.8837 111.0178 108.3778 113.7054 107.5661 108.1191 107.8968 114.5235 108.9625 109.0286 107.822 108.4151 110.6585 109.3784 110.6633 110.3813 110.2086 105.4266 105.0933 109.2123 108.7164 105.0873 115.6927 112.6412 112.6221 110.1174 109.3277 109.8417 108.7502 105.9515 104.2425 111.7029 111.6839 111.3948 111.2188 106.6995 104.8299 107.2754 108.8871 112.3611 110.9489 112.15 106.8562 111.4213 109.7419 111.2168 110.8741 106.7713 123.2409 115.293 121.4179 112.2248 111.1524 111.0655 107.5272 107.3012 107.3342 110.322 109.1281 110.6863 109.8698 110.0182 106.7458 122.3937 115.7052 121.8447 110.4691 109.452 110.5208 110.4526 109.7656 106.0933 111.1834 109.6983 110.0196 109.6963 110.0135 106.1018 111.8589 110.0 108.7919 110.2128 109.1077 106.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 9 21 21 22 21 22 22 50 22 50 37 37 37 37 -1 -1 -2 -2 180.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8941 180.673 180.034 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 D177 D178 D179 D180 D181 D182 D183 D184 48 48 48 49 49 49 8 8 8 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 9 9 9 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 14 14 14 24 24 24 4 4 6 6 24 24 5 5 5 10 10 10 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 16 16 16 26 26 26 6 6 6 12 12 12 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 3 3 3 21 21 21 4 4 4 31 31 31 32 32 32 2 2 7 7 18 18 2 2 2 7 7 7 17 17 17 5 5 35 35 7 7 7 39 39 39 40 40 40 12 12 12 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 1 1 1 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 13 21 7 17 18 5 11 23 5 11 23 5 11 23 10 27 28 10 27 28 10 27 28 1 13 21 1 13 21 1 13 21 36 37 38 36 37 38 36 37 38 6 14 24 6 14 24 6 14 24 13 31 32 13 31 32 13 31 32 7 10 25 7 10 25 7 10 25 17 35 17 35 17 35 12 16 26 12 16 26 12 16 26 8 29 30 8 29 30 8 29 30 2 17 18 2 17 18 2 17 18 19 39 40 19 39 40 19 39 40 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 9 33 34 9 33 34 9 33 34 14 41 14 41 14 41 20 42 43 20 42 43 20 42 43 12 41 12 41 20 44 45 20 44 45 20 44 45 19 46 47 19 46 47 19 46 47 18 46 47 18 46 47 18 46 47 175.2526 -72.4464 50.817 171.3457 51.7098 -69.8718 -64.1802 165.889 52.7014 174.4126 44.4819 -68.7057 59.1269 -70.8039 176.0086 56.8876 -64.9267 179.3506 168.1963 46.382 -69.3407 -68.2342 169.9515 54.2288 79.9516 -35.2434 -160.1433 -36.2288 -151.4238 83.6763 -160.9056 83.8994 -41.0005 62.1347 -177.406 -57.9747 -175.6963 -55.2371 64.1943 -48.0858 72.3735 -168.1952 63.9271 -172.3988 -53.5336 -175.3695 -51.6954 67.1698 -52.9105 70.7636 -170.3712 -36.7307 -157.1352 83.4529 -160.2678 79.3277 -40.0842 76.923 -43.4815 -162.8934 176.2178 -58.575 60.0262 51.2478 176.455 -64.9437 -66.0029 59.2043 177.8055 -142.7077 39.7876 -21.6884 160.8069 96.8938 -80.611 -65.5851 172.8195 51.2252 170.8227 49.2273 -72.367 51.1357 -70.4598 167.9459 54.4304 -68.5426 175.4407 176.3004 53.3273 -62.6894 -64.3268 172.7002 56.6835 -66.5961 49.5776 176.0216 58.3466 174.5204 -59.0356 175.8551 -67.9712 58.4728 -179.823 59.375 -57.815 59.2034 -61.5985 -178.7885 -57.9294 -178.7313 64.0787 -53.495 69.6321 -174.8346 67.7279 -169.145 -53.6117 -176.2229 -53.0958 62.4374 -98.4225 139.9041 21.8622 13.8825 -107.7909 134.1672 140.6778 19.0045 -99.0374 13.8176 135.62 -105.7391 134.4285 -103.7691 14.8718 -106.6782 15.1242 133.7651 94.7792 -82.5342 -19.9148 162.7718 -145.7087 36.9779 -58.4494 179.7213 63.2279 56.4257 -65.4036 178.103 -177.0137 61.1571 -55.3363 5.6641 -177.1857 -176.9796 0.1706 -57.7491 -179.2608 64.3815 62.6085 -58.9032 -175.2609 179.8494 58.3377 -58.02 -54.2242 -177.0561 66.3775 67.013 -55.8189 -172.3853 -176.3466 60.8215 -55.7449 55.1474 177.8583 -65.2703 176.6602 -60.6289 56.2425 -66.9867 55.7241 172.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15890 LenP2D= 50783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.27D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00134 0.00281 0.00472 0.00485 0.00515 0.00571 0.00587 0.00888 0.01012 0.01187 0.01214 0.01615 0.01690 0.01758 0.01811 0.01922 0.02409 0.02535 0.02557 0.03138 0.03307 0.03376 0.03535 0.03625 0.03831 0.03932 0.04036 0.04090 0.04383 0.04445 0.04709 0.04750 0.04810 0.04862 0.04938 0.04984 0.05058 0.05142 0.05242 0.05251 0.05364 0.05509 0.05535 0.05573 0.05600 0.05703 0.05733 0.05959 0.06508 0.06852 0.06916 0.06957 0.07177 0.07268 0.07384 0.07782 0.07939 0.07990 0.08033 0.08053 0.08072 0.08159 0.08240 0.08372 0.08451 0.08904 0.09530 0.10047 0.10844 0.11125 0.12046 0.12068 0.13486 0.13685 0.13834 0.14538 0.15052 0.15910 0.15954 0.16007 0.16027 0.16069 0.16169 0.16521 0.16752 0.17604 0.18473 0.18660 0.19764 0.20051 0.21237 0.21610 0.23640 0.24825 0.25733 0.26524 0.27025 0.27118 0.27423 0.27552 0.28096 0.28112 0.28307 0.28521 0.28766 0.28896 0.29089 0.29394 0.29814 0.30761 0.31296 0.31347 0.31542 0.31961 0.32545 0.32586 0.32618 0.32852 0.32969 0.33034 0.33059 0.33083 0.33170 0.33201 0.33215 0.33295 0.33373 0.33460 0.33505 0.33572 0.33839 0.34316 0.34466 0.34620 0.34972 0.35278 0.37660 0.39019 0.42565 0.51899 0.52638 0.55038 1.02832 RFO step: Lambda=-1.76991756D-08. 1 2 3 0.00051287 0.00000115 0.00000000 0.00000114 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 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 D177 D178 D179 D180 D181 D182 D183 D184 2.82069 1.87311 2.84953 1.87335 2.95712 2.92322 2.97609 2.93469 2.91685 2.92725 2.09564 2.95186 2.86708 2.10774 2.93471 2.92861 2.09909 2.94245 2.92324 2.10544 2.94012 2.08811 2.09406 2.97862 2.78142 2.09779 2.09020 2.96054 2.08597 2.09180 2.86830 2.92820 2.08644 2.08777 2.56767 2.07847 2.08702 2.08755 2.08402 2.92816 2.09151 2.09061 2.08126 2.92086 2.09655 2.09639 2.92386 2.09269 2.09954 2.09283 2.09103 2.32961 2.02990 1.88639 1.87994 1.91168 1.73318 1.97616 2.02215 1.92270 1.89311 1.94261 1.81625 1.85096 2.10054 1.87118 1.86720 1.89265 1.98906 1.88341 1.94309 1.89064 1.86173 1.90332 1.93578 1.87022 2.00943 1.86129 1.87725 1.90190 2.02264 1.88384 1.91917 1.85256 1.87584 1.94192 1.89554 1.92742 1.91069 1.91548 1.87126 1.84932 1.91114 1.89849 1.80320 2.01843 1.97661 1.96296 1.91735 1.91114 1.92742 1.88685 1.85465 1.81814 1.95852 1.93544 1.94959 1.92954 1.87366 1.84594 1.89710 1.88277 1.94629 1.93294 1.95410 1.85486 1.93186 1.89910 1.95130 1.95443 1.87250 2.15214 2.04540 2.08518 1.96929 1.91536 1.94440 1.87851 1.87701 1.87565 1.93686 1.90361 1.91871 1.91668 1.90909 1.87795 2.14934 2.03577 2.09805 1.94013 1.89698 1.90961 1.92030 1.92805 1.86708 1.95081 1.92021 1.90162 1.91937 1.90571 1.86393 1.94089 1.91835 1.89546 1.92571 1.90431 1.87771 3.18722 3.12921 3.15230 3.14274 3.01391 -1.33515 0.83332 2.70776 0.61588 -1.50643 -1.04564 2.95017 0.98373 3.11156 0.82418 -1.14225 1.10776 -1.17961 3.13714 0.95423 -1.15000 3.08588 2.89607 0.79184 -1.25546 -1.23039 2.94857 0.90126 1.26821 -0.74096 -2.91056 -0.77597 -2.78514 1.32845 -2.94806 1.32595 -0.84365 0.96576 3.06044 -1.14763 3.11309 -1.07541 0.99970 -0.94006 1.15462 -3.05345 1.06166 -3.04686 -0.98275 -3.09145 -0.91678 1.14734 -0.95529 1.21937 -2.99969 -0.58189 -2.69384 1.49411 -2.77228 1.39896 -0.69628 1.37282 -0.73912 -2.83436 3.04793 -1.00467 1.03956 0.84625 3.07684 -1.16212 -1.19549 1.03509 3.07932 -2.45132 0.72323 -0.30389 2.87066 1.75538 -1.35326 -1.14013 2.96809 0.86445 2.95463 0.77967 -1.32397 0.87400 -1.30096 2.87858 0.95570 -1.19871 3.05389 3.12720 0.97280 -1.05779 -1.08422 3.04456 1.01396 -1.20902 0.85027 3.03883 1.02550 3.08479 -1.00984 3.04941 -1.17448 1.01408 -3.12117 1.04826 -1.00691 0.99598 -1.11778 3.11024 -1.01322 -3.12698 1.10104 -0.93219 1.21658 -3.04436 1.16308 -2.97132 -0.94908 -3.07074 -0.92197 1.10028 -1.56074 2.60033 0.54683 0.40368 -1.71843 2.51125 2.60035 0.47824 -1.57526 0.10460 2.21425 -1.96693 2.22249 -1.95104 0.15096 -1.97542 0.13423 2.23624 1.72029 -1.41365 -0.30800 2.84125 -2.48477 0.66448 -1.01876 -3.13473 1.11537 0.99371 -1.12226 3.12783 -3.10532 1.06190 -0.97119 0.02906 -3.12045 3.13698 -0.01253 -0.97211 -3.10977 1.13551 1.13394 -1.00372 -3.04163 -3.09202 1.05351 -0.98441 -0.95633 -3.09400 1.13930 1.14592 -0.99174 -3.04163 -3.07974 1.06578 -0.98411 0.94632 3.07973 -1.14407 3.08446 -1.06532 0.99407 -1.15892 0.97449 3.03389 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00026 0.00022 0.00018 0.00022 0.00009 0.00013 0.00001 0.00006 0.00010 -0.00001 0.00012 0.00016 0.00004 0.00037 0.00033 0.00036 0.00033 0.00030 0.00033 0.00033 0.00030 0.00033 -0.00022 -0.00024 -0.00023 -0.00019 -0.00021 -0.00020 -0.00022 -0.00024 -0.00023 -0.00005 -0.00007 -0.00002 -0.00010 -0.00013 -0.00008 -0.00005 -0.00007 -0.00003 0.00003 0.00010 0.00009 0.00007 0.00014 0.00013 0.00006 0.00013 0.00012 -0.00006 -0.00001 -0.00009 -0.00004 -0.00008 -0.00003 0.00004 0.00014 0.00011 -0.00002 0.00009 0.00005 0.00002 0.00013 0.00010 0.00018 0.00015 0.00011 0.00021 0.00018 0.00014 0.00015 0.00013 0.00008 0.00002 -0.00005 0.00023 -0.00010 -0.00016 0.00012 -0.00005 -0.00011 0.00017 -0.00017 -0.00014 -0.00008 -0.00006 -0.00004 0.00002 -0.00013 -0.00011 -0.00005 -0.00030 -0.00024 -0.00022 -0.00027 -0.00021 -0.00019 -0.00028 -0.00022 -0.00020 -0.00014 -0.00020 -0.00013 -0.00017 -0.00023 -0.00016 -0.00002 -0.00008 -0.00001 0.00015 0.00022 0.00009 0.00016 0.00023 0.00010 0.00016 0.00023 0.00010 0.00016 0.00004 0.00003 -0.00009 -0.00023 -0.00036 -0.00014 -0.00016 -0.00020 -0.00009 -0.00010 -0.00014 0.00018 0.00016 0.00012 0.00003 0.00015 -0.00003 0.00010 -0.00005 -0.00002 -0.00001 -0.00011 -0.00008 -0.00008 -0.00012 -0.00009 -0.00008 0.00001 -0.00001 0.00004 0.00006 0.00004 0.00009 0.00011 0.00009 0.00013 0.00005 0.00005 0.00006 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 2.82087 1.87310 2.84992 1.87332 2.95715 2.92316 2.97603 2.93471 2.91694 2.92725 2.09563 2.95186 2.86707 2.10770 2.93471 2.92859 2.09910 2.94248 2.92323 2.10544 2.94009 2.08812 2.09407 2.97854 2.78138 2.09778 2.09020 2.96050 2.08598 2.09179 2.86820 2.92809 2.08645 2.08778 2.56767 2.07846 2.08702 2.08755 2.08401 2.92813 2.09153 2.09061 2.08124 2.92083 2.09657 2.09637 2.92384 2.09270 2.09954 2.09284 2.09103 2.32959 2.02988 1.88628 1.87987 1.91168 1.73321 1.97618 2.02219 1.92265 1.89308 1.94265 1.81623 1.85097 2.10055 1.87113 1.86720 1.89264 1.98903 1.88344 1.94310 1.89064 1.86173 1.90329 1.93581 1.87024 2.00947 1.86124 1.87722 1.90187 2.02259 1.88388 1.91913 1.85262 1.87587 1.94184 1.89558 1.92742 1.91075 1.91553 1.87121 1.84929 1.91110 1.89841 1.80325 2.01851 1.97664 1.96290 1.91743 1.91112 1.92743 1.88683 1.85466 1.81813 1.95853 1.93542 1.94962 1.92957 1.87364 1.84609 1.89693 1.88248 1.94638 1.93302 1.95421 1.85490 1.93189 1.89914 1.95131 1.95439 1.87241 2.15215 2.04533 2.08524 1.96924 1.91536 1.94444 1.87851 1.87702 1.87565 1.93690 1.90354 1.91873 1.91667 1.90913 1.87793 2.14929 2.03576 2.09811 1.94013 1.89703 1.90954 1.92029 1.92804 1.86712 1.95076 1.92022 1.90166 1.91937 1.90573 1.86391 1.94091 1.91832 1.89542 1.92572 1.90434 1.87770 3.18718 3.12934 3.15227 3.14270 3.01526 -1.33378 0.83464 2.70282 0.61084 -1.51135 -1.04560 2.95017 0.98374 3.11154 0.82412 -1.14231 1.10775 -1.17967 3.13709 0.95443 -1.14984 3.08609 2.89633 0.79206 -1.25520 -1.23017 2.94875 0.90149 1.26830 -0.74083 -2.91055 -0.77591 -2.78503 1.32843 -2.94795 1.32611 -0.84361 0.96613 3.06077 -1.14727 3.11343 -1.07511 1.00003 -0.93973 1.15492 -3.05313 1.06143 -3.04710 -0.98298 -3.09164 -0.91699 1.14714 -0.95551 1.21914 -2.99992 -0.58194 -2.69390 1.49408 -2.77238 1.39884 -0.69636 1.37278 -0.73919 -2.83439 3.04797 -1.00457 1.03965 0.84632 3.07697 -1.16199 -1.19543 1.03522 3.07944 -2.45138 0.72322 -0.30398 2.87062 1.75529 -1.35329 -1.14009 2.96824 0.86456 2.95461 0.77975 -1.32392 0.87402 -1.30083 2.87868 0.95587 -1.19855 3.05399 3.12741 0.97298 -1.05766 -1.08407 3.04469 1.01405 -1.20901 0.85022 3.03906 1.02540 3.08463 -1.00972 3.04937 -1.17459 1.01425 -3.12134 1.04811 -1.00700 0.99591 -1.11782 3.11026 -1.01335 -3.12708 1.10099 -0.93249 1.21635 -3.04458 1.16282 -2.97153 -0.94927 -3.07102 -0.92218 1.10007 -1.56088 2.60013 0.54669 0.40351 -1.71866 2.51109 2.60033 0.47816 -1.57528 0.10475 2.21447 -1.96685 2.22265 -1.95082 0.15106 -1.97526 0.13446 2.23634 1.72045 -1.41361 -0.30796 2.84116 -2.48500 0.66413 -1.01890 -3.13489 1.11517 0.99362 -1.12237 3.12769 -3.10514 1.06206 -0.97107 0.02909 -3.12030 3.13695 -0.01243 -0.97216 -3.10978 1.13550 1.13383 -1.00380 -3.04171 -3.09214 1.05342 -0.98449 -0.95632 -3.09401 1.13934 1.14598 -0.99170 -3.04154 -3.07963 1.06587 -0.98397 0.94637 3.07977 -1.14400 3.08448 -1.06530 0.99411 -1.15891 0.97449 3.03390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000004 0.008346 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.349313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 22 9 48 12 49 4 8 9 15 5 11 23 6 14 24 7 10 25 12 16 26 10 27 28 13 21 29 30 13 31 32 17 18 33 34 17 35 36 37 38 19 39 40 41 20 42 43 20 44 45 46 47 22 50 1.4926 0.9912 1.5079 0.9913 1.5648 1.5469 1.5749 1.553 1.5435 1.549 1.109 1.5621 1.5172 1.1154 1.553 1.5498 1.1108 1.5571 1.5469 1.1142 1.5558 1.105 1.1081 1.5762 1.4719 1.1101 1.1061 1.5666 1.1038 1.1069 1.5178 1.5495 1.1041 1.1048 1.3588 1.0999 1.1044 1.1047 1.1028 1.5495 1.1068 1.1063 1.1014 1.5457 1.1094 1.1094 1.5472 1.1074 1.111 1.1075 1.1065 1.2328 1.0742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 8 8 9 3 3 3 5 5 11 4 4 4 6 6 14 5 5 5 7 7 10 6 6 6 12 12 16 3 3 3 10 10 27 1 1 1 3 3 13 6 6 6 8 8 29 4 4 4 13 13 31 2 2 2 7 7 17 9 9 9 11 11 33 5 5 17 3 3 3 36 36 37 7 7 7 19 19 39 12 12 14 12 12 12 20 20 42 16 16 16 20 20 44 18 18 18 19 19 46 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 48 49 8 9 15 9 15 15 5 11 23 11 23 23 6 14 24 14 24 24 7 10 25 10 25 25 12 16 26 16 26 26 10 27 28 27 28 28 3 13 21 13 21 21 8 29 30 29 30 30 13 31 32 31 32 32 7 17 18 17 18 18 11 33 34 33 34 34 17 35 35 36 37 38 37 38 38 19 39 40 39 40 40 14 41 41 20 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 108.0822 107.7126 109.5314 99.3041 113.2255 115.8608 110.1624 108.4671 111.3031 104.0633 106.0522 120.3518 107.2109 106.9824 108.4408 113.9645 107.9115 111.331 108.3259 106.669 109.0519 110.9118 107.1559 115.1317 106.644 107.5583 108.9709 115.8887 107.9362 109.9601 106.1438 107.4777 111.2638 108.6064 110.4329 109.4747 109.7492 107.2154 105.9582 109.5005 108.7757 103.3158 115.6475 113.2516 112.4695 109.8563 109.5004 110.4333 108.1083 106.2636 104.1717 112.215 110.8924 111.7035 110.5542 107.3528 105.7648 108.6956 107.8749 111.5141 110.749 111.9617 106.2758 110.6876 108.8102 111.801 111.9805 107.2865 123.3086 117.1928 119.472 112.8318 109.7421 111.4058 107.6308 107.545 107.4668 110.9737 109.069 109.9341 109.8175 109.3828 107.5985 123.1479 116.6413 120.2093 111.1611 108.6891 109.4126 110.0249 110.4691 106.9755 111.7731 110.0202 108.9546 109.9716 109.1889 106.7956 111.2049 109.9133 108.6017 110.3349 109.1088 107.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 9 21 22 21 22 50 22 37 37 37 -1 -1 -2 182.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2907 180.6137 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 D177 D178 D179 D180 D181 D182 D183 48 48 48 49 49 49 8 8 8 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 9 9 9 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 14 14 14 24 24 24 4 4 6 6 24 24 5 5 5 10 10 10 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 16 16 16 26 26 26 6 6 6 12 12 12 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 3 3 3 21 21 21 4 4 4 31 31 31 32 32 32 2 2 7 7 18 18 2 2 2 7 7 7 17 17 17 5 5 35 35 7 7 7 39 39 39 40 40 40 12 12 12 42 42 42 43 43 43 16 16 16 44 44 44 45 45 1 1 1 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 13 21 7 17 18 5 11 23 5 11 23 5 11 23 10 27 28 10 27 28 10 27 28 1 13 21 1 13 21 1 13 21 36 37 38 36 37 38 36 37 38 6 14 24 6 14 24 6 14 24 13 31 32 13 31 32 13 31 32 7 10 25 7 10 25 7 10 25 17 35 17 35 17 35 12 16 26 12 16 26 12 16 26 8 29 30 8 29 30 8 29 30 2 17 18 2 17 18 2 17 18 19 39 40 19 39 40 19 39 40 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 9 33 34 9 33 34 9 33 34 14 41 14 41 14 41 20 42 43 20 42 43 20 42 43 12 41 12 41 20 44 45 20 44 45 20 44 45 19 46 47 19 46 47 19 46 47 18 46 47 18 46 47 18 46 172.6843 -76.4982 47.7458 155.1433 35.2872 -86.3124 -59.911 169.0322 56.3637 178.2791 47.2222 -65.4462 63.4702 -67.5867 179.7449 54.6733 -65.89 176.8081 165.9324 45.3691 -71.9328 -70.4962 168.9406 51.6387 72.6629 -42.454 -166.7629 -44.4597 -159.5766 76.1145 -168.9116 75.9714 -48.3375 55.3339 175.3503 -65.7545 178.3671 -61.6165 57.2787 -53.8616 66.1548 -174.95 60.8284 -174.5725 -56.3072 -177.1269 -52.5278 65.7375 -54.7341 69.865 -171.8697 -33.34 -154.3455 85.606 -158.8398 80.1548 -39.8937 78.6569 -42.3486 -162.397 174.6337 -57.5632 59.5625 48.4867 176.2898 -66.5844 -68.4968 59.3063 176.432 -140.4501 41.4382 -17.4118 164.4765 100.5758 -77.5359 -65.3246 170.0592 49.5295 169.2879 44.6717 -75.858 50.0765 -74.5396 164.9306 54.7575 -68.6809 174.9748 179.1756 55.7372 -60.6071 -62.1214 174.4402 58.0959 -69.272 48.7166 174.1121 58.7567 176.7453 -57.8593 174.7185 -67.2929 58.1026 -178.83 60.0606 -57.6919 57.0652 -64.0441 178.2034 -58.0533 -179.1626 63.0849 -53.4107 69.7051 -174.429 66.6399 -170.2443 -54.3784 -175.9406 -52.8248 63.0411 -89.424 148.9881 31.331 23.1292 -98.4588 143.8842 148.9891 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 272.21279999999985 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7.535597 4.395765 5.877728 0.000000 6.244566 2.458637 5.043025 3.755348 2.532233 2.875972 2.542003 5.241100 6.135931 4.400215 4.512082 1.517837 5.964629 1.358751 5.621945 3.897020 0.000000 8.148827 2.471682 6.752293 5.812220 4.375223 3.912426 2.556387 6.478130 8.080678 5.169682 6.834470 1.549536 8.202681 3.743827 7.166684 2.985057 2.542456 0.000000 8.367754 3.468854 6.822605 6.425341 5.074182 3.976636 2.551445 6.063417 8.293277 4.539808 7.753646 2.977568 8.848463 5.197934 7.119355 1.549514 4.404564 2.552065 0.000000 8.803149 2.928184 7.438297 6.727987 5.334280 4.462092 2.996453 6.857028 8.824403 5.425247 7.933728 2.553291 9.179668 5.015279 7.866728 2.563893 3.907850 1.545655 1.547241 0.000000 2.410110 8.110980 2.579390 3.769656 5.082046 5.515063 7.000186 3.338359 1.471865 4.793102 3.783835 7.884042 2.546091 6.314702 2.939858 7.829231 7.501487 9.320710 9.279299 9.968951 0.000000 3.463325 9.248273 3.690060 4.975989 6.227833 6.588476 8.040652 4.251849 2.703907 5.696876 4.943096 9.015168 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2.169018 2.806964 3.444973 2.878547 4.323279 1.104981 2.776554 2.188137 4.097328 5.232130 4.061607 4.694788 3.485174 4.803014 5.394122 6.678338 6.345731 7.016027 3.566705 4.501323 2.496411 4.036873 2.662248 4.920221 0.000000 3.339013 6.232206 2.194930 3.513962 4.004303 3.532965 4.803485 1.108130 3.006980 2.194024 4.640590 6.049536 4.419846 5.484420 2.724089 5.162134 6.274425 7.345304 6.634277 7.594935 3.190547 3.823197 3.727374 4.122554 3.828636 5.077020 1.781498 0.000000 4.960403 4.952862 2.896900 3.446849 2.878123 2.191522 2.846624 2.204295 4.417587 1.110102 4.752405 4.316503 5.285716 4.237733 2.877941 3.274472 4.753646 5.337185 4.540130 5.579538 5.045161 5.841703 3.978249 2.644572 3.086916 2.792820 3.106093 2.496216 0.000000 4.788929 4.304082 3.500697 3.930079 3.518598 2.183937 2.876409 2.171134 4.785405 1.106084 5.442436 4.217269 5.881170 4.718122 4.126826 2.755545 4.972559 5.321550 4.252647 5.269684 5.479942 6.289734 3.970669 3.809264 2.474348 3.417186 2.461434 2.523929 1.772989 0.000000 3.696724 5.895144 3.413453 2.216065 3.145686 4.452878 5.565050 4.653546 3.326196 5.159714 1.103846 5.523301 2.225286 3.148211 4.122490 6.977402 4.384050 6.863375 8.087876 8.062577 4.639533 5.800063 2.410919 3.628764 4.450610 5.726517 4.726550 5.542713 5.589678 6.111242 0.000000 4.208376 6.380850 2.921335 2.201764 2.854594 4.319533 5.346118 4.356510 3.216228 4.754510 1.106935 5.646082 2.213009 3.267010 2.924607 6.771469 4.618769 6.863593 7.826860 8.028048 4.265248 5.319700 3.070458 2.749467 4.740196 5.189294 4.835167 5.073577 4.831962 5.835365 1.781192 0.000000 3.407594 8.007934 3.050483 3.271767 4.559277 5.667558 7.002304 4.530729 2.221056 5.571065 2.226702 7.529552 1.104094 5.336232 3.097759 8.228849 6.681719 8.888173 9.497114 9.890746 2.627598 3.457081 3.821841 4.550159 5.925004 6.979990 4.876433 4.888552 5.721123 6.549108 2.927610 2.369395 0.000000 2.543226 7.511122 3.361488 3.171674 4.653023 5.625960 7.043646 4.618167 2.197279 5.742479 2.229495 7.341438 1.104801 5.221241 4.131015 8.245414 6.468244 8.802026 9.575331 9.803770 3.041833 4.021847 3.182579 5.051009 5.543154 7.278629 4.555688 5.167206 6.210850 6.601533 2.393372 3.007703 1.778915 0.000000 5.394561 4.290049 4.278003 2.807662 2.244278 3.537698 3.965812 5.087078 5.035791 4.787882 2.841433 3.523876 4.398482 1.099879 4.746910 5.492533 2.127554 4.596999 6.245285 5.971458 6.403208 7.592075 3.154182 2.668714 3.744560 3.981237 5.322093 6.105825 5.075096 5.672683 2.554529 2.813588 4.993555 4.861062 0.000000 4.180660 7.199942 2.227652 2.862100 3.482890 4.447187 5.555425 3.524666 2.761575 4.110661 2.698692 6.419571 2.703891 4.605403 1.104402 6.683763 5.852871 7.607549 7.842756 8.467572 3.138856 3.917980 3.861321 2.969780 5.115697 5.269954 4.359397 3.770582 3.848245 5.152428 3.772985 2.302372 2.438253 3.800323 4.615099 0.000000 4.077650 7.465825 2.188840 3.549297 4.137997 4.509340 5.672781 2.793282 2.817303 3.574817 3.958503 6.841238 3.618209 5.551105 1.104686 6.449698 6.644167 8.043168 7.720899 8.610836 2.652659 3.147979 4.328893 3.723185 5.158801 5.494645 3.735561 2.518377 3.239957 4.397032 5.056759 3.903040 3.512964 4.629240 5.844829 1.782997 0.000000 4.642378 6.242688 2.208629 2.920201 2.857311 3.345414 4.239527 2.782867 3.516366 2.785631 3.570047 5.382321 3.967305 4.201400 1.102815 5.177509 5.192925 6.456936 6.297369 7.106782 4.005236 4.779574 3.889479 2.149944 4.241335 3.872394 3.831125 3.013584 2.213584 3.781442 4.593285 3.298916 4.048008 5.046746 4.608393 1.780511 1.779848 0.000000 6.715360 2.512178 5.640482 5.327322 4.334919 2.877110 2.176374 4.639085 6.937269 3.333098 6.808389 2.801758 7.691954 4.729090 6.341321 1.106780 4.181054 3.391842 2.188331 2.850624 7.936189 8.888981 5.159227 4.812509 2.787123 3.078677 4.621349 5.265167 3.830825 2.797199 7.129398 7.171179 8.489073 8.288281 5.818550 7.186222 6.886612 5.791611 0.000000 6.828089 3.882959 5.246817 5.284149 4.232596 2.872567 2.187185 4.235952 6.711493 2.733596 6.742086 3.506629 7.543555 4.979006 5.542248 1.106301 4.717700 3.984935 2.182367 3.514547 7.504660 8.336886 5.448026 4.308634 3.372452 2.512404 4.609240 4.618807 2.718719 2.250454 7.299263 6.906078 8.158500 8.325829 6.054980 6.441561 5.951384 4.808842 1.785852 0.000000 7.071754 2.965523 6.015602 4.630728 3.530952 3.969727 3.530203 6.300662 7.000974 5.499970 5.155830 2.239638 6.658824 2.136612 6.579421 4.762698 1.101354 2.742480 5.025090 4.221788 8.400315 9.601961 4.665233 4.030298 3.987938 3.719013 6.402717 7.348829 5.842011 6.048550 4.830965 5.215358 7.357957 7.065536 2.454084 6.699904 7.631340 6.171308 4.999425 5.663037 0.000000 8.479481 3.433265 6.829129 5.936500 4.418110 4.190380 2.816513 6.693701 8.216422 5.359256 6.842270 2.175699 8.251164 3.803532 7.007458 3.399827 2.785444 1.109449 2.846745 2.189597 9.403780 10.478779 6.219077 4.424702 4.648095 2.524787 7.058841 7.511360 5.310449 5.640426 6.941034 6.692603 8.819133 8.937252 4.565522 7.364092 7.891499 6.200659 4.075102 4.219416 2.963869 0.000000 8.679120 2.739158 7.466584 6.366314 5.010515 4.709833 3.515961 7.286913 8.692012 6.078642 7.257595 2.185046 8.682628 4.092823 7.963732 3.989131 2.755674 1.109362 3.517082 2.195221 10.004927 11.151652 6.359815 5.373144 4.755367 3.743231 7.393980 8.216950 6.328490 6.252278 7.121720 7.312628 9.400760 9.185210 4.778468 8.323157 8.894324 7.321077 4.215744 5.033574 2.514996 1.783324 0.000000 9.034396 4.197679 7.581276 7.309002 6.036284 4.805295 3.512158 6.656125 9.034154 5.154241 8.698471 3.976875 9.711407 6.244233 7.897156 2.191403 5.449473 3.511052 1.107406 2.188780 9.946132 10.828423 7.370063 6.157710 5.072527 3.765204 6.881994 7.116349 5.163740 4.654972 9.059239 8.816370 10.374153 10.429010 7.307149 8.693984 8.399148 7.085501 2.512097 2.523570 6.050080 3.858921 4.357328 0.000000 8.718935 4.251630 6.920698 6.584994 5.160818 4.269690 2.825294 6.289778 8.454957 4.738460 7.822267 3.404097 8.943629 5.318168 6.974812 2.180315 4.631857 2.841680 1.111030 2.181371 9.379625 10.282109 6.884987 5.028033 4.862313 2.556701 6.745742 6.797720 4.480541 4.603844 8.227962 7.741628 9.481544 9.755655 6.309049 7.637147 7.563689 6.043223 3.096724 2.483321 5.244467 2.686886 3.856902 1.780949 0.000000 9.885316 3.946569 8.445785 7.727604 6.285939 5.502200 3.992033 7.894859 9.857975 6.430103 8.874427 3.512806 10.165406 5.877539 8.775081 3.523678 4.720803 2.186692 2.193491 1.107481 10.991237 12.019063 7.794772 6.442292 5.711047 4.093913 8.098014 8.600709 6.481869 6.270816 8.986093 8.890871 10.837038 10.808246 6.767366 9.338730 9.516555 7.953688 3.865653 4.352400 4.866742 2.507108 2.541072 2.540198 2.496605 0.000000 8.766464 2.587383 7.682078 6.943385 5.681938 4.685491 3.414842 7.000110 8.973708 5.661787 8.197327 2.821718 9.387506 5.346889 8.302760 2.844264 4.203417 2.169005 2.176989 1.106525 10.148722 11.201739 6.782909 6.121341 4.579720 3.996238 6.986618 7.762998 6.005572 5.380989 8.253143 8.430451 10.187729 9.917499 6.305435 8.948181 9.032793 7.644205 2.684741 3.847884 4.474533 3.090868 2.490297 2.494662 3.090268 1.786444 0.000000 0.991204 7.359769 3.316387 3.734474 5.192266 5.485827 7.028917 3.772839 2.031970 5.191173 3.839316 7.551682 2.802525 6.096310 4.530325 7.848990 7.128427 9.095147 9.344571 9.761551 2.497032 3.331406 3.285642 5.780639 5.150626 7.520808 3.266115 4.086513 5.896160 5.706394 4.186845 4.797024 3.573415 2.513677 6.155678 4.781032 4.675614 5.453750 7.647598 7.788797 7.902689 9.437097 9.586985 9.994931 9.708217 10.847214 9.690904 0.000000 6.699773 0.991335 6.163597 5.017436 4.140488 3.652910 3.269501 5.877741 7.103977 5.053041 6.032577 2.041108 7.237196 3.432873 7.139496 3.850792 2.452382 2.847683 4.326346 3.530468 8.477252 9.653968 4.572507 5.000249 3.070470 4.123700 5.616276 6.897116 5.749758 5.159473 5.788492 6.490984 8.163230 7.523197 4.167305 7.595442 8.027397 6.823131 3.486450 4.865393 2.629246 3.803712 2.734287 5.058684 5.068223 4.425674 3.123058 7.524250 0.000000 4.459860 10.254657 4.703972 6.033807 7.245643 7.559129 8.981685 5.152900 3.778007 6.566400 5.976633 10.016362 4.634827 8.545353 4.613415 9.638262 9.725757 11.404709 11.078940 11.937350 2.306910 1.074177 6.317779 7.191560 7.774522 9.069107 5.411895 4.572427 6.637669 7.089655 6.832790 6.289346 4.339495 4.972570 8.635988 4.749806 3.849943 5.582054 9.765645 9.129292 10.652235 11.435818 12.160587 11.642575 11.112916 12.938099 12.142446 4.226509 10.687944 0.000000 0.7149512 0.1551492 0.1422095 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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15834 LenP2D= 50497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.11D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.522973147354 -927.649188348705 -0.126215201351 -928.000903273890 -0.351714925185 -928.016656127396 -0.015752853506 -928.022676730498 -0.006020603102 -928.023562366767 -0.000885636268 -928.023758544833 -0.000196178067 -928.023767166447 -0.000008621613 -928.024074709237 -0.000307542790 -928.024075931909 -0.000001222672 -928.024075582176 0.000000349733 -928.024076154031 -0.000000571855 -928.024076167181 -0.000000013150 -928.024076168118 -0.000000000937 -928.024076168127 -0.000000000009 -928.024076168228 -0.000000000101 -928.024076168195 0.000000000033 -928.024076168 17 9.240131974395e+02 -6.058413284598e+03 2.257554580949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44541593e-01 6.86552258e-01 3.43504619e-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 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 0.013775276 -0.005437063 -0.023705466 -0.002037505 -0.016502729 -0.022828698 -0.003947383 0.003979360 -0.004707976 -0.002178326 0.000524117 -0.002047609 -0.000185148 -0.005251558 -0.004360593 0.001915625 0.001801011 0.002807876 -0.000632368 0.001632192 -0.003265756 -0.004590648 -0.004392262 -0.008804853 0.002242599 0.002110740 0.004104531 0.002362340 -0.004906547 -0.001874797 0.005127283 0.006212559 -0.000820674 0.000206699 0.003318306 0.018433183 -0.004668425 0.005958302 0.008694478 -0.017006729 0.001153160 0.005499411 0.004146506 0.001515864 0.003843925 -0.000793735 -0.003844112 -0.002151539 0.015018653 -0.005499416 -0.000713328 0.000380941 -0.000694870 0.003325543 0.003534402 -0.006102306 -0.002736752 0.007656484 -0.000342901 -0.002869010 0.034759681 0.020316452 -0.008850090 -0.017940451 -0.011031132 0.005621286 -0.001799921 -0.002661483 0.008650760 -0.000082108 0.001383278 -0.006031432 -0.000386339 -0.000499475 0.007933300 0.000012737 0.001063579 -0.002935629 0.001345379 0.001324810 0.004110109 -0.000998998 -0.002585511 0.001965471 0.001288656 -0.000560463 0.002603122 -0.001164781 0.000454496 0.000023873 0.000617108 0.002362210 -0.000563282 0.000475279 -0.001339280 0.003257177 -0.001886814 0.000082346 0.001555344 -0.000927521 -0.001443450 -0.002375915 -0.000107108 0.007048517 0.001777084 -0.003356607 0.004740684 0.003818205 -0.003161648 -0.004131465 -0.001077731 0.001719209 -0.001460170 0.002712278 0.000072781 0.000438112 0.002378194 -0.000507957 -0.000899668 0.001980867 0.003761373 0.009394368 -0.000101107 -0.000973918 -0.000963412 0.002011003 0.000308019 0.004165954 -0.001977348 0.001258510 -0.000944222 -0.000413054 -0.001132211 0.000898982 0.002869794 0.001963675 0.000243578 0.001161246 -0.000849969 -0.000566570 0.001513513 -0.010986627 0.003029028 -0.003566798 0.005535699 0.014576414 -0.004096742 -0.027181670 -0.017668357 0.010224601 0.034759681 0.007080322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.036789454808 -928.036800432229 -0.000010977421 -928.036800358129 0.000000074100 -928.036800579167 -0.000000221038 -928.036800586031 -0.000000006864 -928.036800595110 -0.000000009079 -928.036800595836 -0.000000000725 -928.036800595892 -0.000000000056 -928.036800595919 -0.000000000027 -928.036800596 9 9.231242111125e+02 -6.020444122424e+03 2.239064745658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761251 -18.744723 -9.977136 -9.945648 -9.913349 -9.909004 -9.907798 -9.899568 -9.898947 -9.895699 -9.892578 -9.891095 -9.889008 -9.887637 -9.883543 -9.883205 -9.878796 -9.878259 -9.878054 -9.876789 -9.875555 -9.872439 -0.930392 -0.909331 -0.781361 -0.753926 -0.721815 -0.705087 -0.693021 -0.677252 -0.660944 -0.646759 -0.632768 -0.616954 -0.603884 -0.552230 -0.545831 -0.539416 -0.528841 -0.501004 -0.492333 -0.484760 -0.471052 -0.469398 -0.454343 -0.435529 -0.418954 -0.409925 -0.404840 -0.400232 -0.391566 -0.386802 -0.377117 -0.370866 -0.360763 -0.351483 -0.341560 -0.338308 -0.335437 -0.329818 -0.326540 -0.321289 -0.318084 -0.312801 -0.306985 -0.300168 -0.292825 -0.291256 -0.286475 -0.279917 -0.277402 -0.266344 -0.260388 -0.257060 -0.254383 -0.249245 -0.242345 -0.234636 -0.231053 -0.220052 -0.214227 -0.200683 -0.029149 -0.013891 0.001708 0.051410 0.065486 0.084021 0.089833 0.092394 0.092728 0.098808 0.102505 0.108737 0.112116 0.119022 0.121720 0.125361 0.128121 0.129365 0.136963 0.138732 0.142053 0.143827 0.150076 0.157031 0.159870 0.164129 0.169326 0.169789 0.176542 0.177871 0.180872 0.183520 0.190676 0.197972 0.199629 0.203309 0.205840 0.211159 0.217064 0.221189 0.222823 0.225114 0.230581 0.234291 0.239305 0.241398 0.243493 0.252081 0.255220 0.262928 0.271237 0.280147 0.281517 0.283831 0.295514 0.302198 0.308773 0.315014 0.321039 0.323262 0.332174 0.335846 0.336601 0.345124 0.351470 0.356128 0.368152 0.372431 0.376044 0.383673 0.388573 0.398645 0.404772 0.412654 0.416869 0.422916 0.435369 0.437613 0.440801 0.447151 0.449660 0.463847 0.467919 0.470914 0.482287 0.486621 0.493293 0.500589 0.517995 0.519803 0.522692 0.532555 0.536401 0.553924 0.557168 0.561913 0.569955 0.582493 0.585103 0.593314 0.618283 0.620656 0.631292 0.643345 0.657601 0.666866 0.675110 0.703902 0.715118 0.722271 0.737988 0.756078 0.794853 0.809044 0.826253 0.834293 0.848989 0.854473 0.869260 0.885471 0.907583 0.913025 0.928721 0.933052 0.944386 0.951462 0.954772 0.964250 0.974426 0.977515 0.989567 0.998130 1.004086 1.012208 1.032294 1.041831 1.070065 1.078915 1.094148 1.099237 1.113222 1.116155 1.130072 1.135026 1.143939 1.161766 1.172044 1.181689 1.188928 1.195321 1.201168 1.211681 1.226952 1.252839 1.260489 1.276473 1.285291 1.317827 1.322120 1.332041 1.354046 1.363430 1.408751 1.440876 1.471452 1.498727 1.518732 1.521954 1.640526 1.696072 1.790958 1.802078 22.388548 22.460794 22.542124 22.559096 22.601417 22.615770 22.623426 22.645462 22.653539 22.673486 22.684337 22.692264 22.706237 22.714986 22.732291 22.755324 22.758583 22.764855 22.770037 22.780593 41.566078 41.570879 29.117434 29.117957 15.959498 15.959808 15.948265 15.958012 15.956013 15.956826 15.954744 15.956241 15.954304 15.957357 15.956231 15.956609 15.956613 15.957081 15.957210 15.958311 15.955502 15.958038 15.956649 15.957030 2.469553 2.467761 1.380440 1.476735 1.413401 1.423169 1.647152 1.462183 1.543942 1.457674 1.534971 1.585387 1.389833 1.427244 1.371529 1.418996 1.436846 1.398498 1.373291 1.318278 1.282810 1.411909 1.351384 1.098212 1.002057 1.124561 1.279111 1.131811 1.242462 1.058641 1.132553 1.114254 1.127596 1.235647 1.212154 1.133205 1.214536 1.235523 1.418467 1.339000 1.417905 1.294596 1.380652 1.397359 1.298461 1.387963 1.449699 1.286074 1.385886 1.275143 1.283652 1.407571 1.231813 1.428373 1.477691 1.468863 1.544610 1.848433 1.741476 2.047375 1.493454 1.588903 1.421023 1.276938 1.377399 1.130676 1.288912 1.278977 1.237772 1.214572 1.243000 1.326496 1.147192 1.241981 1.296086 1.132030 1.181354 1.377856 1.234850 1.153700 1.267964 1.053742 1.232072 1.103239 1.518957 1.296702 1.317791 1.210181 1.297818 1.424309 1.444124 1.391043 1.206210 1.342726 1.412799 1.421996 1.326103 1.345617 1.392741 1.376455 1.451648 1.341662 1.536433 1.544659 1.584772 1.460046 1.409414 1.442109 1.475383 1.336987 1.453831 1.710695 1.351569 1.679481 1.614368 1.467473 1.618376 1.699039 1.711466 1.649101 1.668037 1.711377 1.654878 1.820905 1.746802 1.804613 1.729585 1.905411 1.905168 1.915724 1.985454 2.122172 2.212590 2.069602 1.967403 1.830852 2.347457 2.009978 1.620499 2.335563 2.219994 1.956202 2.338695 1.783307 2.000689 2.195473 2.141456 2.172157 2.074143 2.016459 2.173762 2.159010 2.176811 2.124201 1.857210 1.981302 2.196538 2.001359 2.100624 1.816574 2.140591 1.972495 2.188126 2.161357 2.291552 2.225402 2.147471 2.228151 2.233724 2.105402 2.104934 2.318176 2.082566 2.362372 2.676790 2.659936 2.713100 2.800890 2.884284 2.775196 2.930057 2.674865 2.837820 2.906004 2.809013 2.969164 3.005762 2.888462 3.012495 2.912857 2.922417 2.849998 2.883563 3.089176 2.832403 2.916654 2.984493 2.999181 2.895977 2.696514 2.814363 2.787130 2.646926 2.775451 2.796693 2.768360 2.746373 2.824034 2.794594 2.787756 2.813391 2.996914 2.895338 2.708286 2.776811 2.827660 2.898484 2.918434 2.930044 2.812112 3.282844 3.046883 2.819773 2.958831 3.055667 2.997155 3.283427 3.170179 3.255512 3.429906 4.982829 5.116593 57.398109 57.393545 57.404744 57.413918 57.415075 57.405257 57.413790 57.409923 57.405778 57.401438 57.391169 57.377871 57.386817 57.385968 57.394661 57.393691 57.395256 57.407695 57.389588 57.428886 105.845125 105.845388 9.231242111125D+02 PT8766.400S 2017-10-17T19:38:15.000+02:00 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 O O C C C C C C C C C C C C C C C C C C C C 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13238 0.85937 0.94496 0.93543 1.11188 1.34680 0.96876 0.35331 0.53337 0.27658 1.13239 0.85938 0.94398 0.93960 1.34929 1.08551 0.98782 0.54349 0.34177 0.29956 1.17440 0.81382 0.72155 0.55033 0.82655 0.87824 0.85622 -0.04486 -0.02119 -0.09130 1.17432 0.81394 0.71779 0.60270 0.86094 0.84159 0.91894 0.01777 0.03824 0.15688 1.17428 0.81391 0.72010 0.62912 0.87239 0.87028 0.89483 0.06959 0.04308 0.11663 1.17431 0.81396 0.71653 0.60722 0.85751 0.85585 0.90701 0.00643 0.05062 0.10484 1.17432 0.81393 0.71700 0.63227 0.86848 0.85779 0.89462 0.05200 0.01947 0.13671 1.17427 0.81410 0.71811 0.67626 0.86042 0.88409 0.92027 0.11100 0.14845 0.21653 1.17449 0.81371 0.74039 0.57861 0.89445 0.89760 0.71692 0.10628 0.05203 -0.02014 1.17428 0.81414 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AuxInfo=1/0/N:22,15,21,19,20,16,10,14,11,18,8,17,13,5,6,4,7,3,12,9,2,1/CRV:1.2,3.2,8.3,12.3/rA:50OOCCCCCCCCCCCC3CCC3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s1s3;s6s8;s4;s2s7;s9s11;s5;s3;s7;s12s14;s12;s16;s18s19;s9;s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s1;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000190980 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,15,21,19,20,16,10,14,11,18,8,17,13,5,6,4,7,3,12,9,2,1/CRV:1.2,3.2,8.3,12.3/rA:50OOCCCCCCCCCCCC3CCC3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s1s3;s6s8;s4;s2s7;s9s11;s5;s3;s7;s12s14;s12;s16;s18s19;s9;s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s1;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11637.inp" -scrdir="/scratch/" chk=000190980-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 000190980 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 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 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 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 (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| 0.000136 0.000033 0.014797 0.004669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.2183859210 276 640 276 82 82 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,15,21,19,20,16,10,14,11,18,8,17,13,5,6,4,7,3,12,9,2,1/CRV:1.2,3.2,8.3,12.3/rA:50OOCCCCCCCCCCCC3CCC3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s1s3;s6s8;s4;s2s7;s9s11;s5;s3;s7;s12s14;s12;s16;s18s19;s9;s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s1;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.476393 0.000000 2.449659 5.726712 0.000000 2.851887 4.761435 1.564841 0.000000 4.255200 3.766524 2.566368 1.543532 0.000000 4.497984 2.977089 3.001231 2.519504 1.562059 0.000000 6.043792 2.444197 4.456422 3.888237 2.536826 1.552979 0.000000 2.867252 5.270635 1.546900 2.541692 3.012566 2.581754 3.993523 0.000000 1.492645 6.809133 1.574877 2.392872 3.823200 4.376424 5.891026 2.645447 0.000000 4.230580 4.288588 2.561095 2.957017 2.563181 1.549756 2.618734 1.555842 3.990765 0.000000 3.242954 5.956191 2.454845 1.549033 2.682975 3.986722 5.207414 3.837746 2.514558 4.430741 0.000000 6.611172 1.507909 5.345231 4.361603 3.022099 2.531490 1.557080 5.103616 6.607499 3.947249 5.470744 0.000000 2.506634 7.111041 2.471471 2.458086 3.900383 4.924488 6.324345 3.888185 1.576220 4.945924 1.566649 6.775368 0.000000 5.232099 3.368791 3.938983 2.566465 1.517194 2.542846 2.875948 4.448713 4.952644 3.910216 3.179998 2.530898 4.661358 0.000000 3.809812 6.637685 1.552970 2.603288 3.125397 3.737333 4.905216 2.541784 2.537987 3.133629 3.029923 5.945696 3.054687 4.485430 0.000000 6.877727 2.873215 5.427043 5.142859 3.957642 2.627263 1.546914 4.564382 6.860086 3.075792 6.573037 2.542029 7.535597 4.395765 5.877728 0.000000 6.244566 2.458637 5.043025 3.755348 2.532233 2.875972 2.542004 5.241100 6.135930 4.400215 4.512082 1.517837 5.964629 1.358751 5.621945 3.897020 0.000000 8.148827 2.471683 6.752292 5.812220 4.375223 3.912426 2.556387 6.478130 8.080677 5.169682 6.834470 1.549535 8.202681 3.743827 7.166684 2.985058 2.542456 0.000000 8.367755 3.468855 6.822605 6.425342 5.074182 3.976636 2.551446 6.063417 8.293277 4.539808 7.753646 2.977568 8.848464 5.197934 7.119355 1.549514 4.404564 2.552066 0.000000 8.803150 2.928185 7.438296 6.727987 5.334280 4.462091 2.996453 6.857028 8.824403 5.425247 7.933728 2.553291 9.179668 5.015278 7.866728 2.563893 3.907850 1.545655 1.547242 0.000000 2.410109 8.110980 2.579390 3.769656 5.082046 5.515063 7.000186 3.338359 1.471865 4.793102 3.783835 7.884042 2.546091 6.314703 2.939859 7.829232 7.501487 9.320710 9.279300 9.968951 0.000000 3.463324 9.248273 3.690060 4.975988 6.227832 6.588476 8.040651 4.251849 2.703907 5.696875 4.943096 9.015168 3.628649 7.502718 3.756086 8.770350 8.686566 10.425462 10.219369 11.007561 1.232777 0.000000 2.410066 4.407346 2.153654 1.108963 2.150639 2.665012 4.077702 2.691767 2.587459 3.209505 2.152389 4.367038 2.808953 2.867545 3.519090 5.206832 3.845325 5.898439 6.547388 6.745733 4.030063 5.250622 0.000000 4.866877 4.556847 2.750014 2.164600 1.115369 2.186252 2.826888 3.325862 4.117328 2.780776 2.978665 3.536427 4.139234 2.125260 2.700020 4.202453 3.090288 4.643583 5.179701 5.589269 5.184038 6.234467 3.062559 0.000000 4.202528 2.489699 3.345802 2.711217 2.167372 1.110788 2.152621 2.812921 4.449701 2.161998 4.173959 2.634604 5.032069 2.809452 4.424223 2.960522 2.992949 4.122410 4.335187 4.616889 5.672179 6.780748 2.380582 3.083857 0.000000 6.534974 3.395143 4.620584 4.127865 2.657208 2.172274 1.114153 4.363652 6.131776 2.981564 5.282703 2.151876 6.452026 2.996762 4.714566 2.160910 2.801070 2.728084 2.744170 3.292846 7.163056 8.159711 4.581403 2.494829 3.055776 0.000000 2.389406 5.086391 2.169017 2.806964 3.444972 2.878547 4.323278 1.104981 2.776553 2.188136 4.097328 5.232130 4.061607 4.694787 3.485174 4.803014 5.394121 6.678338 6.345731 7.016027 3.566705 4.501322 2.496412 4.036873 2.662248 4.920222 0.000000 3.339013 6.232206 2.194930 3.513962 4.004303 3.532965 4.803485 1.108131 3.006980 2.194023 4.640591 6.049536 4.419846 5.484420 2.724089 5.162134 6.274425 7.345303 6.634277 7.594935 3.190548 3.823197 3.727375 4.122554 3.828636 5.077020 1.781498 0.000000 4.960404 4.952862 2.896900 3.446849 2.878122 2.191522 2.846624 2.204296 4.417586 1.110102 4.752405 4.316503 5.285716 4.237732 2.877941 3.274472 4.753646 5.337185 4.540130 5.579538 5.045161 5.841703 3.978249 2.644572 3.086916 2.792820 3.106093 2.496216 0.000000 4.788929 4.304082 3.500697 3.930079 3.518597 2.183937 2.876409 2.171134 4.785404 1.106084 5.442437 4.217269 5.881169 4.718122 4.126826 2.755545 4.972559 5.321550 4.252647 5.269685 5.479942 6.289734 3.970670 3.809264 2.474348 3.417186 2.461433 2.523929 1.772990 0.000000 3.696724 5.895143 3.413452 2.216064 3.145686 4.452878 5.565050 4.653546 3.326196 5.159714 1.103845 5.523301 2.225286 3.148212 4.122489 6.977403 4.384050 6.863375 8.087876 8.062577 4.639533 5.800062 2.410918 3.628764 4.450610 5.726517 4.726550 5.542714 5.589677 6.111242 0.000000 4.208376 6.380850 2.921335 2.201764 2.854595 4.319533 5.346117 4.356509 3.216228 4.754510 1.106934 5.646083 2.213009 3.267011 2.924606 6.771469 4.618769 6.863593 7.826861 8.028048 4.265248 5.319699 3.070457 2.749467 4.740196 5.189294 4.835167 5.073577 4.831961 5.835365 1.781192 0.000000 3.407594 8.007934 3.050483 3.271766 4.559277 5.667558 7.002303 4.530729 2.221057 5.571065 2.226702 7.529552 1.104094 5.336232 3.097759 8.228849 6.681719 8.888172 9.497115 9.890746 2.627598 3.457082 3.821841 4.550159 5.925004 6.979990 4.876433 4.888553 5.721123 6.549109 2.927609 2.369394 0.000000 2.543226 7.511122 3.361488 3.171674 4.653023 5.625960 7.043646 4.618167 2.197280 5.742479 2.229495 7.341438 1.104802 5.221242 4.131015 8.245414 6.468243 8.802026 9.575331 9.803769 3.041834 4.021847 3.182578 5.051009 5.543154 7.278629 4.555688 5.167206 6.210850 6.601533 2.393371 3.007702 1.778915 0.000000 5.394561 4.290049 4.278002 2.807662 2.244278 3.537697 3.965811 5.087077 5.035790 4.787882 2.841432 3.523876 4.398482 1.099879 4.746909 5.492532 2.127553 4.596998 6.245285 5.971458 6.403207 7.592074 3.154181 2.668714 3.744559 3.981237 5.322093 6.105825 5.075095 5.672682 2.554529 2.813588 4.993555 4.861061 0.000000 4.180660 7.199942 2.227652 2.862100 3.482890 4.447188 5.555424 3.524667 2.761575 4.110661 2.698692 6.419571 2.703891 4.605402 1.104402 6.683763 5.852870 7.607549 7.842756 8.467572 3.138857 3.917981 3.861321 2.969780 5.115697 5.269954 4.359397 3.770583 3.848245 5.152429 3.772985 2.302371 2.438253 3.800323 4.615098 0.000000 4.077650 7.465825 2.188841 3.549297 4.137997 4.509341 5.672781 2.793283 2.817302 3.574817 3.958503 6.841239 3.618208 5.551106 1.104687 6.449698 6.644167 8.043168 7.720899 8.610837 2.652659 3.147978 4.328893 3.723186 5.158801 5.494645 3.735561 2.518377 3.239957 4.397033 5.056759 3.903040 3.512964 4.629240 5.844829 1.782998 0.000000 4.642378 6.242688 2.208630 2.920201 2.857311 3.345415 4.239526 2.782867 3.516366 2.785632 3.570047 5.382321 3.967305 4.201400 1.102815 5.177509 5.192925 6.456936 6.297369 7.106782 4.005236 4.779574 3.889480 2.149944 4.241335 3.872394 3.831125 3.013585 2.213584 3.781442 4.593285 3.298916 4.048009 5.046746 4.608393 1.780511 1.779849 0.000000 6.715360 2.512178 5.640482 5.327322 4.334919 2.877110 2.176375 4.639085 6.937269 3.333098 6.808389 2.801758 7.691954 4.729090 6.341321 1.106781 4.181054 3.391842 2.188332 2.850624 7.936189 8.888980 5.159227 4.812510 2.787123 3.078677 4.621349 5.265167 3.830825 2.797200 7.129398 7.171179 8.489073 8.288281 5.818549 7.186223 6.886613 5.791612 0.000000 6.828089 3.882959 5.246817 5.284148 4.232596 2.872567 2.187185 4.235952 6.711492 2.733596 6.742085 3.506629 7.543555 4.979005 5.542247 1.106301 4.717700 3.984935 2.182367 3.514548 7.504660 8.336886 5.448026 4.308634 3.372452 2.512403 4.609240 4.618806 2.718719 2.250454 7.299263 6.906078 8.158500 8.325829 6.054979 6.441561 5.951384 4.808842 1.785853 0.000000 7.071754 2.965523 6.015602 4.630729 3.530952 3.969727 3.530203 6.300662 7.000974 5.499970 5.155830 2.239638 6.658824 2.136612 6.579421 4.762697 1.101354 2.742479 5.025090 4.221787 8.400315 9.601960 4.665233 4.030298 3.987938 3.719013 6.402717 7.348829 5.842011 6.048550 4.830965 5.215358 7.357958 7.065536 2.454084 6.699904 7.631340 6.171309 4.999424 5.663036 0.000000 8.479480 3.433265 6.829129 5.936500 4.418110 4.190380 2.816513 6.693701 8.216421 5.359256 6.842269 2.175699 8.251163 3.803531 7.007457 3.399827 2.785444 1.109449 2.846745 2.189597 9.403780 10.478778 6.219076 4.424701 4.648095 2.524786 7.058840 7.511360 5.310448 5.640426 6.941034 6.692603 8.819133 8.937251 4.565522 7.364091 7.891499 6.200658 4.075102 4.219416 2.963869 0.000000 8.679121 2.739158 7.466584 6.366315 5.010516 4.709833 3.515961 7.286913 8.692012 6.078642 7.257595 2.185046 8.682628 4.092823 7.963731 3.989131 2.755675 1.109361 3.517082 2.195220 10.004928 11.151652 6.359815 5.373144 4.755367 3.743232 7.393979 8.216950 6.328490 6.252278 7.121720 7.312629 9.400760 9.185210 4.778468 8.323157 8.894324 7.321077 4.215744 5.033574 2.514997 1.783325 0.000000 9.034397 4.197679 7.581275 7.309003 6.036284 4.805294 3.512158 6.656125 9.034154 5.154241 8.698471 3.976875 9.711407 6.244233 7.897156 2.191403 5.449473 3.511052 1.107405 2.188780 9.946133 10.828423 7.370063 6.157710 5.072527 3.765204 6.881994 7.116349 5.163740 4.654972 9.059239 8.816370 10.374153 10.429010 7.307149 8.693984 8.399148 7.085501 2.512097 2.523571 6.050080 3.858921 4.357327 0.000000 8.718936 4.251630 6.920698 6.584994 5.160818 4.269690 2.825294 6.289778 8.454956 4.738460 7.822267 3.404097 8.943629 5.318167 6.974811 2.180314 4.631857 2.841680 1.111030 2.181371 9.379625 10.282108 6.884987 5.028032 4.862313 2.556701 6.745742 6.797719 4.480540 4.603844 8.227962 7.741628 9.481544 9.755655 6.309049 7.637147 7.563689 6.043222 3.096725 2.483321 5.244467 2.686886 3.856902 1.780950 0.000000 9.885315 3.946569 8.445784 7.727604 6.285938 5.502199 3.992032 7.894858 9.857974 6.430103 8.874426 3.512805 10.165406 5.877538 8.775080 3.523678 4.720803 2.186691 2.193491 1.107480 10.991236 12.019062 7.794771 6.442292 5.711047 4.093912 8.098014 8.600708 6.481868 6.270816 8.986092 8.890870 10.837037 10.808245 6.767365 9.338729 9.516555 7.953687 3.865653 4.352400 4.866741 2.507108 2.541071 2.540198 2.496605 0.000000 8.766465 2.587384 7.682078 6.943385 5.681938 4.685491 3.414843 7.000110 8.973708 5.661787 8.197327 2.821718 9.387506 5.346889 8.302760 2.844264 4.203417 2.169005 2.176990 1.106525 10.148723 11.201739 6.782910 6.121342 4.579720 3.996238 6.986618 7.762998 6.005572 5.380989 8.253144 8.430451 10.187729 9.917500 6.305435 8.948181 9.032794 7.644205 2.684742 3.847885 4.474532 3.090868 2.490296 2.494662 3.090268 1.786444 0.000000 0.991204 7.359768 3.316387 3.734474 5.192265 5.485826 7.028916 3.772839 2.031971 5.191173 3.839316 7.551682 2.802525 6.096310 4.530325 7.848990 7.128426 9.095146 9.344572 9.761551 2.497032 3.331406 3.285642 5.780639 5.150626 7.520808 3.266115 4.086514 5.896161 5.706394 4.186844 4.797024 3.573415 2.513677 6.155677 4.781032 4.675614 5.453751 7.647597 7.788797 7.902688 9.437096 9.586984 9.994931 9.708217 10.847214 9.690904 0.000000 6.699774 0.991335 6.163596 5.017436 4.140488 3.652910 3.269501 5.877740 7.103976 5.053041 6.032577 2.041107 7.237197 3.432873 7.139495 3.850792 2.452382 2.847682 4.326347 3.530467 8.477252 9.653968 4.572507 5.000249 3.070470 4.123700 5.616276 6.897115 5.749758 5.159472 5.788492 6.490984 8.163230 7.523197 4.167304 7.595442 8.027397 6.823131 3.486449 4.865393 2.629245 3.803711 2.734287 5.058683 5.068222 4.425673 3.123058 7.524250 0.000000 4.459859 10.254657 4.703972 6.033806 7.245643 7.559129 8.981685 5.152900 3.778007 6.566400 5.976633 10.016362 4.634827 8.545353 4.613416 9.638263 9.725757 11.404709 11.078940 11.937351 2.306910 1.074177 6.317779 7.191561 7.774522 9.069107 5.411895 4.572427 6.637669 7.089655 6.832790 6.289345 4.339495 4.972571 8.635988 4.749807 3.849942 5.582054 9.765645 9.129292 10.652235 11.435818 12.160587 11.642575 11.112917 12.938098 12.142446 4.226509 10.687944 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,15,21,19,20,16,10,14,11,18,8,17,13,5,6,4,7,3,12,9,2,1/CRV:1.2,3.2,8.3,12.3/rA:50OOCCCCCCCCCCCC3CCC3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s1s3;s6s8;s4;s2s7;s9s11;s5;s3;s7;s12s14;s12;s16;s18s19;s9;s21;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s1;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7149512 0.1551492 0.1422095 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= 17766 NPrTT= 88956 LenC2= 15834 LenP2D= 50497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.11D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.560453210853 -927.672441685235 -0.111988474382 -928.008637695122 -0.336196009887 -928.025944082687 -0.017306387565 -928.035119551894 -0.009175469207 -928.036228315885 -0.001108763991 -928.036514758333 -0.000286442447 -928.036525203100 -0.000010444767 -928.036786437923 -0.000261234823 -928.036786425616 0.000000012307 -928.036786995857 -0.000000570241 -928.036787942309 -0.000000946452 -928.036787951933 -0.000000009623 -928.036787956227 -0.000000004295 -928.036787956738 -0.000000000511 -928.036787956761 -0.000000000022 -928.036787956788 -0.000000000027 -928.036787957 17 9.231242937466e+02 -6.020444361330e+03 2.239064893706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274016. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.98D+02 5.69D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 9.50D+01 1.72D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.01D-01 1.21D-01. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.17D-04 1.77D-03. 74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.55D-08 2.07D-05. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.40D-12 1.13D-07. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.84D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 678 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.816 -12.137 195.634 -6.714 1.856 160.280 404.697 -33.787 327.453 -27.893 7.281 309.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6619.100S 2017-10-17T20:06:02.000+02:00 -18.76125 -18.74472 -9.97714 -9.94565 -9.91335 -9.90900 -9.90780 -9.89957 -9.89895 -9.89570 -9.89258 -9.89110 -9.88900 -9.88764 -9.88354 -9.88320 -9.87879 -9.87826 -9.87805 -9.87679 -9.87555 -9.87244 -0.93039 -0.90933 -0.78136 -0.75393 -0.72182 -0.70509 -0.69302 -0.67725 -0.66094 -0.64676 -0.63277 -0.61695 -0.60388 -0.55223 -0.54583 -0.53941 -0.52884 -0.50100 -0.49233 -0.48476 -0.47105 -0.46940 -0.45434 -0.43553 -0.41895 -0.40992 -0.40484 -0.40023 -0.39157 -0.38680 -0.37712 -0.37087 -0.36076 -0.35148 -0.34156 -0.33831 -0.33544 -0.32982 -0.32654 -0.32129 -0.31808 -0.31280 -0.30698 -0.30017 -0.29282 -0.29126 -0.28647 -0.27992 -0.27740 -0.26634 -0.26039 -0.25706 -0.25438 -0.24924 -0.24234 -0.23463 -0.23105 -0.22005 -0.21423 -0.20068 -0.02915 -0.01389 0.00171 0.05141 0.06549 0.08402 0.08983 0.09240 0.09273 0.09881 0.10250 0.10874 0.11212 0.11902 0.12172 0.12536 0.12812 0.12937 0.13697 0.13873 0.14206 0.14383 0.15008 0.15703 0.15987 0.16413 0.16933 0.16979 0.17654 0.17787 0.18087 0.18352 0.19068 0.19797 0.19963 0.20331 0.20584 0.21116 0.21706 0.22119 0.22282 0.22511 0.23058 0.23429 0.23931 0.24140 0.24350 0.25208 0.25522 0.26293 0.27124 0.28015 0.28152 0.28383 0.29552 0.30220 0.30878 0.31502 0.32104 0.32326 0.33217 0.33585 0.33660 0.34512 0.35147 0.35613 0.36815 0.37244 0.37605 0.38367 0.38857 0.39865 0.40477 0.41266 0.41687 0.42292 0.43537 0.43762 0.44080 0.44715 0.44966 0.46385 0.46792 0.47092 0.48229 0.48662 0.49330 0.50059 0.51801 0.51980 0.52269 0.53255 0.53640 0.55393 0.55718 0.56192 0.56996 0.58250 0.58511 0.59332 0.61829 0.62066 0.63129 0.64335 0.65760 0.66687 0.67510 0.70390 0.71512 0.72228 0.73800 0.75608 0.79485 0.80906 0.82625 0.83429 0.84899 0.85447 0.86926 0.88547 0.90759 0.91303 0.92872 0.93305 0.94439 0.95146 0.95477 0.96425 0.97443 0.97752 0.98957 0.99814 1.00408 1.01221 1.03230 1.04183 1.07007 1.07892 1.09415 1.09924 1.11322 1.11616 1.13007 1.13503 1.14394 1.16177 1.17204 1.18169 1.18893 1.19532 1.20117 1.21168 1.22695 1.25284 1.26049 1.27647 1.28529 1.31783 1.32212 1.33204 1.35405 1.36343 1.40875 1.44087 1.47145 1.49872 1.51873 1.52196 1.64053 1.69607 1.79096 1.80208 22.38855 22.46080 22.54212 22.55910 22.60142 22.61577 22.62343 22.64546 22.65354 22.67349 22.68434 22.69227 22.70624 22.71499 22.73229 22.75533 22.75859 22.76486 22.77004 22.78059 41.56608 41.57088 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 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 -0.462844 -0.482788 0.336068 -0.142890 -0.204231 -0.094307 -0.166602 -0.523479 0.045642 -0.538605 -0.554510 0.269705 -0.487329 -0.241279 -0.832873 -0.485422 -0.315516 -0.510400 -0.418812 -0.375849 0.237190 -0.552030 0.280667 0.222349 0.261774 0.213903 0.252116 0.204620 0.206776 0.217075 0.216479 0.233885 0.236357 0.214306 0.217244 0.229733 0.240252 0.228182 0.234471 0.203119 0.223636 0.211267 0.195559 0.201652 0.185904 0.188200 0.217362 0.342169 0.335921 0.286184 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 O O C C C C C C C C C C C C C C C C C C C C -0.120676 -0.146866 0.336068 0.137776 0.018118 0.167467 0.047302 -0.066743 0.045642 -0.114754 -0.104146 0.269705 -0.036666 -0.024035 -0.134707 -0.047833 -0.091880 -0.103574 -0.031256 0.029713 0.237190 -0.265846 0.00000 5.19982250e-01 6.60122296e-01 -4.71561071e-01 2.77815875e+02 -1.21366341e+01 1.95634022e+02 -6.71428083e+00 1.85598575e+00 1.60280108e+02 -10.7035 -4.1238 -0.0009 -0.0008 0.0002 13.6681 38.6507 60.1546 80.5713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5770 60.1282 80.5648 87.7704 97.7618 123.5823 142.0321 152.4913 178.5996 193.1096 213.0358 214.9921 219.7439 239.9436 246.0679 268.1741 289.1079 301.7321 320.8725 325.1483 345.6626 377.4893 380.1625 403.0336 410.8317 426.6061 438.6886 457.8733 475.1606 488.0417 517.2710 527.2420 543.2384 566.7291 590.0691 601.1350 623.5222 633.3946 657.6660 683.6459 697.6087 741.3416 748.4201 781.7080 796.6244 827.0401 843.2127 848.7001 851.6457 875.6488 896.0117 907.1110 938.1307 940.8787 955.0683 962.7706 971.1184 987.2291 988.2084 996.1594 1011.3820 1026.1803 1043.6121 1051.8413 1056.6058 1073.5962 1074.9538 1092.8371 1099.3140 1119.2147 1122.2885 1133.3741 1139.5540 1147.8831 1164.8992 1165.9414 1175.1402 1180.2746 1200.5904 1214.6858 1219.4568 1222.1316 1240.1073 1251.4784 1255.8908 1256.3887 1279.2436 1284.4636 1290.5106 1299.8309 1309.3453 1315.4090 1321.9814 1329.7899 1334.4231 1335.0433 1337.7190 1344.2209 1347.1397 1351.6752 1363.3028 1367.7786 1385.8704 1394.4047 1449.5761 1454.6402 1455.4336 1462.8021 1464.7057 1469.2476 1474.7231 1478.4547 1491.6610 1493.1336 1653.9109 2127.0128 2910.6042 2925.5533 2955.6273 2958.9366 2960.2436 2973.5776 2985.0166 2986.5934 2987.1145 2988.0295 2992.6362 2995.5312 3014.8784 3015.8326 3024.3262 3030.8844 3047.5877 3053.5046 3054.5287 3058.6918 3064.4470 3075.9146 3080.8054 3092.3596 3101.7981 3428.8421 3555.3552 3559.3420 4.1339 4.1358 3.3023 1.3511 2.5153 2.0816 3.9435 2.8710 3.1227 2.1301 2.6705 2.3476 1.2103 2.2149 3.0250 2.9476 2.6105 2.4127 2.5969 2.7291 2.5637 2.7608 3.5288 3.6449 3.2958 3.4973 3.5635 2.8260 2.9580 3.6557 3.8345 2.5019 2.9854 4.5847 2.7268 3.8806 2.4825 1.3767 1.2476 2.5830 3.3553 2.4037 2.2909 1.9431 1.7927 2.1634 2.1670 1.9267 2.2446 2.3336 1.8873 1.9255 2.4423 1.8013 2.3107 2.4656 1.4841 2.4207 2.0593 2.0453 2.3152 2.3894 1.8822 2.1246 2.3197 1.7966 2.3408 1.7273 1.7319 1.8695 1.9212 2.4203 2.0472 2.5570 1.5871 2.0139 1.3158 1.9772 1.5392 1.3967 1.2344 1.4880 1.5266 1.3467 1.3786 1.4076 1.3687 1.5877 1.3973 1.2904 1.5321 1.4125 1.5575 1.4085 1.3672 1.3886 1.4033 1.4228 1.4657 1.6778 1.6406 1.3612 1.6902 1.2017 1.0960 1.0858 1.0741 1.0832 1.0763 1.0922 1.0831 1.0807 1.0629 1.0710 7.8386 6.0869 1.0787 1.0808 1.0633 1.0689 1.0593 1.0775 1.0648 1.0734 1.0640 1.0601 1.0425 1.0638 1.0625 1.1007 1.0950 1.0962 1.1027 1.1005 1.1027 1.0988 1.0836 1.1016 1.1010 1.0967 1.0970 1.1580 1.0664 1.0664 0.0036 0.0088 0.0126 0.0061 0.0142 0.0187 0.0469 0.0393 0.0587 0.0468 0.0714 0.0639 0.0344 0.0751 0.1079 0.1249 0.1286 0.1294 0.1575 0.1700 0.1805 0.2318 0.3005 0.3488 0.3278 0.3750 0.4041 0.3491 0.3935 0.5130 0.6045 0.4098 0.5191 0.8676 0.5594 0.8262 0.5686 0.3254 0.3179 0.7113 0.9621 0.7783 0.7560 0.6996 0.6703 0.8718 0.9078 0.8177 0.9592 1.0543 0.8927 0.9335 1.2664 0.9395 1.2418 1.3466 0.8246 1.3901 1.1849 1.1958 1.3953 1.4825 1.2078 1.3849 1.5258 1.2201 1.5936 1.2155 1.2332 1.3797 1.4257 1.8318 1.5663 1.9851 1.2689 1.6131 1.0706 1.6228 1.3072 1.2142 1.0815 1.3095 1.3832 1.2427 1.2811 1.3091 1.3197 1.5433 1.3711 1.2846 1.5475 1.4400 1.6037 1.4675 1.4344 1.4582 1.4796 1.5147 1.5672 1.8061 1.7966 1.5004 1.9126 1.3766 1.3569 1.3537 1.3406 1.3656 1.3605 1.3892 1.3878 1.3917 1.3934 1.4068 12.6331 16.2250 5.3840 5.4503 5.4727 5.5140 5.4690 5.6133 5.5901 5.6411 5.5938 5.5767 5.5008 5.6242 5.6901 5.8985 5.9010 5.9331 6.0340 6.0455 6.0615 6.0569 5.9956 6.1408 6.1569 6.1787 6.2185 8.0214 7.9424 7.9596 0.3538 0.5591 13.6809 120.0823 11.4417 0.0746 0.2050 1.9906 3.5622 2.2435 0.7056 10.4065 100.0921 7.5424 4.5820 6.5504 1.4292 2.7098 1.8170 1.2438 4.3149 2.5385 1.4233 0.6988 5.7362 4.3858 2.0798 0.3992 4.9870 3.7361 1.2487 1.5568 2.6461 4.6758 1.1911 1.1726 15.5019 62.1306 61.2028 3.2009 2.7915 10.3756 20.1376 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