Gaussian 09 GINC-KIMIK2072 CBGUSER 000278087 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3707.inp" -scrdir="/scratch/" chk=000278087.chk nprocshared=4 mem=3GB #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 000278087 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 4 6 20 5 7 21 4 5 10 22 23 24 25 26 8 27 28 9 29 30 9 11 31 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 42 43 16 44 45 18 46 47 48 49 50 19 51 52 53 54 55 1.5514 1.5376 1.5286 1.1186 1.5381 1.5297 1.1171 1.556 1.5582 1.5368 1.1136 1.1024 1.0989 1.1016 1.0996 1.5487 1.1049 1.1052 1.5397 1.1051 1.1044 1.5491 1.5431 1.1188 1.1075 1.1055 1.5343 1.1068 1.1075 1.5341 1.1079 1.1066 1.5353 1.1069 1.1069 1.5347 1.1069 1.108 1.5272 1.1075 1.1075 1.5345 1.107 1.107 1.5352 1.1069 1.1069 1.0956 1.0959 1.0959 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 4 4 6 1 1 1 5 5 7 4 4 4 5 5 10 1 1 1 3 3 23 2 2 2 3 3 25 1 1 1 8 8 27 2 2 2 9 9 29 6 6 6 9 9 11 7 7 7 8 8 32 3 3 3 12 12 34 8 8 8 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 17 17 42 13 13 13 16 16 44 15 15 15 18 18 46 14 14 14 48 48 49 16 16 16 19 19 51 18 18 18 53 53 54 1 1 1 1 1 1 2 2 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 20 6 20 20 5 7 21 7 21 21 5 10 22 10 22 22 3 23 24 23 24 24 3 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 11 31 11 31 31 8 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 16 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 53 54 55 54 55 55 103.0938 109.7453 109.3352 117.9986 108.2994 108.0978 103.4416 109.323 109.2911 118.0442 108.0793 108.3768 106.6503 112.5137 108.7445 111.5949 108.4748 108.7492 104.5514 111.156 112.1469 111.2374 111.4997 106.3628 105.153 111.4285 111.5317 110.2961 112.3886 106.1494 109.9533 110.6356 110.4821 109.6147 110.0614 106.0243 108.6495 110.8738 110.7924 110.3308 110.1176 106.0697 111.7202 111.7158 107.4879 110.5907 107.0785 108.0156 114.2536 108.955 109.4829 108.4674 109.5569 105.7747 112.1676 109.8668 109.3736 110.0837 109.4897 105.6486 112.3061 109.5652 109.5883 110.0269 109.5437 105.59 111.4806 110.0208 109.945 109.7685 109.8064 105.6559 111.4563 109.9304 109.7826 109.8692 109.8399 105.8074 111.7177 109.8743 109.8436 109.7039 109.7132 105.8175 111.4478 109.8323 109.8704 109.8781 109.8811 105.7752 111.5021 109.957 109.9479 109.7845 109.7806 105.7059 111.1939 111.5962 111.5969 107.4332 107.4329 107.3601 111.728 109.8464 109.851 109.708 109.7091 105.8278 111.1906 111.6002 111.5975 107.4311 107.4294 107.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 4 4 4 6 6 6 20 20 20 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 7 7 7 21 21 21 1 1 1 5 5 5 21 21 21 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 6 6 6 11 11 11 31 31 31 6 6 6 9 9 9 31 31 31 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 16 51 51 51 52 52 52 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 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 5 7 21 5 7 21 5 7 21 3 23 24 3 23 24 3 23 24 8 27 28 8 27 28 8 27 28 3 25 26 3 25 26 3 25 26 9 29 30 9 29 30 9 29 30 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 12 34 35 12 34 35 12 34 35 9 11 31 9 11 31 9 11 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 16 44 45 16 44 45 16 44 45 48 49 50 48 49 50 48 49 50 18 46 47 18 46 47 18 46 47 19 51 52 19 51 52 19 51 52 53 54 55 53 54 55 53 54 55 41.8529 168.4407 -73.0897 168.4068 -65.0054 53.4642 -73.1869 53.401 171.8706 -35.5446 84.5704 -156.5055 -156.6424 -36.5274 82.3967 80.2381 -159.6469 -40.7228 59.6933 -61.5272 -178.627 177.3031 56.0825 -61.0173 -59.476 179.3034 62.2036 -31.5236 87.9709 -153.6006 -152.3734 -32.8789 85.5496 84.2831 -156.2225 -37.7939 59.9866 -61.423 -178.919 177.7545 56.3449 -61.1511 -59.0513 179.5391 62.0431 16.1605 -103.9 137.5498 138.8307 18.7702 -99.78 -100.6326 139.3069 20.7567 9.6494 -110.5965 131.1691 -113.595 126.1591 7.9247 126.6216 6.3757 -111.8587 67.7895 -54.9954 -170.5316 -172.3659 64.8492 -50.687 -52.7445 -175.5294 68.9344 -51.73 72.7514 -168.9208 70.1005 -165.4181 -47.0903 -173.6603 -49.1788 69.149 -53.6003 67.8722 -176.888 68.1414 -170.3861 -55.1463 -175.1086 -53.6361 61.6037 49.8436 -71.8973 173.0913 -75.2644 162.9947 47.9833 167.281 45.5401 -69.4713 71.1317 -51.4599 -166.8774 -163.7579 73.6506 -41.7669 -46.8807 -169.4722 75.1103 179.1445 -58.8341 57.1276 -58.1932 63.8281 179.7898 57.5321 179.5534 -64.4849 -179.6252 58.3047 -57.6939 -57.2949 -179.365 64.6364 58.3585 -63.7117 -179.7103 179.9538 -58.0483 57.9655 57.7869 179.7848 -64.2014 -57.9492 64.0487 -179.9375 -179.9619 58.03 -57.9238 -57.8564 -179.8645 64.1817 58.1399 -63.8681 -179.8219 -179.9961 60.0648 -60.0568 57.9081 -62.0311 177.8473 -57.9328 -177.872 62.0064 -179.9956 57.9923 -57.9947 -58.014 179.9739 63.9869 57.9725 -64.0396 179.9734 -179.9946 58.0148 -57.9995 -57.883 -179.8736 64.1121 57.908 -64.0826 179.9031 179.9915 60.0546 -60.0756 -57.9384 -177.8753 61.9945 57.9148 -62.0221 177.8478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 84762 LenC2= 14145 LenP2D= 43259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.99D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00110 0.00198 0.00292 0.00300 0.00301 0.00313 0.00327 0.00404 0.00405 0.00436 0.00464 0.00551 0.00664 0.01350 0.01590 0.02363 0.02658 0.03272 0.03400 0.03407 0.03424 0.03432 0.03472 0.03477 0.03488 0.03546 0.03585 0.03839 0.03935 0.04006 0.04194 0.04223 0.04459 0.04621 0.04662 0.04743 0.04766 0.04769 0.04778 0.04795 0.04799 0.04809 0.04817 0.04833 0.04996 0.05245 0.05422 0.05467 0.05479 0.05492 0.05560 0.05567 0.05588 0.05769 0.05957 0.07021 0.07097 0.07289 0.07678 0.07767 0.08086 0.08318 0.08373 0.08394 0.08402 0.08411 0.08426 0.08461 0.08478 0.08529 0.08669 0.09282 0.10983 0.11777 0.12149 0.12208 0.12254 0.12258 0.12281 0.12304 0.12381 0.13680 0.14039 0.14254 0.15581 0.15873 0.15980 0.15997 0.16004 0.16023 0.16139 0.16971 0.18626 0.19328 0.20175 0.21198 0.21574 0.21880 0.21896 0.21940 0.22130 0.22575 0.23599 0.25183 0.25742 0.26767 0.27411 0.27621 0.27936 0.28229 0.28674 0.28784 0.28917 0.28952 0.28971 0.29065 0.29099 0.29270 0.29461 0.29660 0.30026 0.31131 0.31692 0.31793 0.31970 0.32227 0.32528 0.32662 0.32822 0.32854 0.32860 0.32863 0.32868 0.32873 0.32898 0.32917 0.32927 0.32937 0.32944 0.32961 0.32995 0.33017 0.33056 0.33091 0.33160 0.33182 0.33216 0.33304 0.33482 0.33594 0.33734 0.33801 0.33988 0.34141 0.34142 0.34150 0.34173 0.34273 RFO step: Lambda=-4.74932836D-09. 1 2 3 0.00315058 0.00000981 0.00000000 0.00000826 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 2.92651 2.91874 2.90949 2.10282 2.92510 2.90831 2.10630 2.96939 2.98114 2.92505 2.09678 2.09864 2.08874 2.09398 2.09098 2.95096 2.09921 2.09263 2.93649 2.09675 2.09412 2.94657 2.93988 2.10130 2.09819 2.09486 2.92099 2.09989 2.09829 2.92189 2.09461 2.09875 2.92108 2.09588 2.09911 2.92152 2.09914 2.09523 2.91835 2.09638 2.09656 2.92035 2.09848 2.09814 2.92145 2.09839 2.09825 2.08952 2.09104 2.09106 2.91798 2.09635 2.09623 2.08941 2.09111 2.09105 1.78280 1.94121 1.87537 2.06874 1.88431 1.90071 1.79633 1.94267 1.86469 2.07944 1.88924 1.88034 1.83447 1.97695 1.89686 1.97153 1.90357 1.87867 1.82584 1.90812 1.97594 1.91758 1.96480 1.87132 1.83728 1.91550 1.96403 1.93061 1.94726 1.87002 1.94182 1.89546 1.94086 1.89963 1.92600 1.85744 1.90668 1.91265 1.93961 1.92788 1.91498 1.86187 1.92684 1.98004 1.87551 1.94740 1.87210 1.85587 1.98461 1.88600 1.92290 1.89605 1.90879 1.86113 1.98929 1.90032 1.90558 1.90759 1.89993 1.85652 1.99569 1.93092 1.88494 1.90406 1.89308 1.84897 1.97592 1.91247 1.90595 1.90395 1.90728 1.85432 1.97577 1.90519 1.92054 1.90484 1.89897 1.85455 1.97241 1.90590 1.90400 1.91266 1.91135 1.85372 1.97531 1.90840 1.90697 1.90744 1.90816 1.85362 1.98012 1.90755 1.90750 1.90550 1.90573 1.85316 1.94762 1.93685 1.93598 1.88159 1.88146 1.87754 1.97141 1.90498 1.90494 1.91218 1.91235 1.85429 1.94765 1.93675 1.93638 1.88138 1.88157 1.87730 0.78165 3.02859 -1.20618 3.00559 -1.03065 1.01776 -1.19886 1.04808 3.09649 -0.68280 1.37011 -2.82819 -2.82223 -0.76932 1.31557 1.29108 -2.93920 -0.85430 0.98450 -1.10592 3.13909 3.04237 0.95195 -1.08623 -1.07902 3.11375 1.07557 -0.57733 1.50075 -2.70180 -2.73622 -0.65813 1.42250 1.39255 -2.81255 -0.73192 0.99117 -1.12320 3.10659 3.07669 0.96233 -1.09108 -1.04772 3.12110 1.06770 0.32508 -1.72134 2.47767 2.48537 0.43894 -1.64522 -1.71076 2.52600 0.44184 0.15636 -1.91161 2.29169 -2.00738 2.20784 0.12795 2.18760 0.11963 -1.96025 1.07221 -1.06232 -3.08244 -3.12772 1.02093 -0.99918 -1.02524 3.12342 1.10330 -0.92022 1.28039 -2.95653 1.16772 -2.91485 -0.86859 -3.08326 -0.88265 1.16361 -0.95725 1.14908 -3.10705 1.14783 -3.02902 -1.00197 -3.08756 -0.98123 1.04582 0.92448 -1.17620 3.08197 -1.29434 2.88816 0.86315 2.96290 0.86222 -1.16279 1.11904 -1.03896 -3.05521 -2.97449 1.15070 -0.86555 -0.93865 -3.09666 1.17028 3.13267 -1.02093 1.00353 -1.01998 1.10960 3.13406 1.00102 3.13061 -1.12812 3.01623 0.89086 -1.13799 -1.09459 3.06323 1.03437 0.91181 -1.21355 3.04078 3.12950 -1.02006 0.99892 0.99516 3.12878 -1.13542 -1.02528 1.10834 3.12733 3.12497 0.99427 -1.02764 -1.03266 3.11983 1.09793 0.98398 -1.14672 3.11456 3.14046 1.04152 -1.04455 1.01062 -1.08831 3.10880 -1.01628 -3.11522 1.08190 3.13122 1.00034 -1.02083 -1.02074 3.13157 1.11040 1.00130 -1.12958 3.13243 3.13981 1.00815 -1.01153 -1.01136 3.14016 1.12049 1.00770 -1.12397 3.13954 -3.13851 1.04606 -1.03991 -1.01089 -3.10951 1.08771 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00008 -0.00011 -0.00012 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00040 -0.00039 -0.00031 -0.00049 -0.00047 -0.00040 -0.00044 -0.00043 -0.00036 0.00002 -0.00002 -0.00002 0.00010 0.00006 0.00006 0.00004 -0.00001 -0.00001 0.00053 0.00057 0.00053 0.00055 0.00059 0.00055 0.00056 0.00060 0.00056 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00071 0.00067 0.00062 0.00084 0.00080 0.00076 0.00079 0.00075 0.00071 -0.00076 -0.00082 -0.00078 -0.00088 -0.00094 -0.00090 -0.00087 -0.00093 -0.00089 0.00007 0.00005 0.00002 0.00017 0.00015 0.00012 0.00015 0.00012 0.00010 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00005 0.00004 0.00006 0.00007 -0.00004 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 0.00006 0.00008 0.00010 0.00014 0.00017 0.00018 0.00008 0.00011 0.00012 0.00214 0.00224 0.00216 0.00210 0.00220 0.00212 0.00211 0.00222 0.00214 -0.00035 -0.00030 -0.00031 -0.00032 -0.00027 -0.00029 -0.00030 -0.00025 -0.00027 0.00300 0.00291 0.00296 0.00289 0.00279 0.00284 0.00289 0.00280 0.00285 0.00025 0.00022 0.00023 0.00022 0.00018 0.00019 0.00022 0.00018 0.00019 0.00132 0.00139 0.00136 0.00133 0.00140 0.00137 0.00134 0.00141 0.00138 0.00000 0.00000 0.00001 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 0.00151 0.00148 0.00152 0.00144 0.00141 0.00145 0.00141 0.00139 0.00142 0.00046 0.00047 0.00046 0.00045 0.00047 0.00045 0.00047 0.00048 0.00046 -0.00045 -0.00044 -0.00045 -0.00046 -0.00044 -0.00045 -0.00050 -0.00048 -0.00049 2.92652 2.91872 2.90950 2.10282 2.92513 2.90833 2.10629 2.96935 2.98116 2.92503 2.09679 2.09864 2.08874 2.09398 2.09099 2.95100 2.09920 2.09264 2.93648 2.09675 2.09412 2.94656 2.93987 2.10131 2.09819 2.09486 2.92099 2.09989 2.09829 2.92185 2.09461 2.09875 2.92108 2.09589 2.09911 2.92150 2.09913 2.09524 2.91835 2.09638 2.09656 2.92036 2.09848 2.09815 2.92142 2.09838 2.09827 2.08952 2.09104 2.09106 2.91799 2.09635 2.09624 2.08941 2.09110 2.09105 1.78280 1.94124 1.87536 2.06882 1.88423 1.90069 1.79636 1.94265 1.86469 2.07941 1.88926 1.88034 1.83447 1.97701 1.89678 1.97160 1.90352 1.87864 1.82574 1.90819 1.97594 1.91761 1.96479 1.87134 1.83734 1.91553 1.96398 1.93061 1.94725 1.87000 1.94178 1.89550 1.94082 1.89966 1.92601 1.85744 1.90668 1.91265 1.93961 1.92786 1.91498 1.86187 1.92681 1.97994 1.87556 1.94749 1.87207 1.85590 1.98462 1.88599 1.92292 1.89603 1.90879 1.86112 1.98923 1.90035 1.90558 1.90762 1.89993 1.85652 1.99560 1.93089 1.88508 1.90406 1.89307 1.84899 1.97595 1.91247 1.90593 1.90397 1.90726 1.85432 1.97583 1.90512 1.92053 1.90493 1.89891 1.85455 1.97239 1.90589 1.90402 1.91266 1.91137 1.85372 1.97530 1.90836 1.90706 1.90742 1.90814 1.85362 1.98014 1.90751 1.90748 1.90553 1.90573 1.85315 1.94763 1.93683 1.93599 1.88160 1.88147 1.87754 1.97141 1.90498 1.90499 1.91217 1.91231 1.85427 1.94765 1.93672 1.93640 1.88139 1.88156 1.87732 0.78157 3.02848 -1.20630 3.00563 -1.03064 1.01776 -1.19884 1.04807 3.09647 -0.68320 1.36972 -2.82850 -2.82272 -0.76980 1.31517 1.29063 -2.93963 -0.85466 0.98452 -1.10594 3.13907 3.04247 0.95201 -1.08617 -1.07898 3.11374 1.07556 -0.57680 1.50133 -2.70127 -2.73566 -0.65754 1.42305 1.39311 -2.81195 -0.73136 0.99114 -1.12320 3.10657 3.07667 0.96232 -1.09109 -1.04774 3.12110 1.06769 0.32579 -1.72068 2.47830 2.48621 0.43974 -1.64446 -1.70996 2.52676 0.44255 0.15560 -1.91243 2.29091 -2.00826 2.20689 0.12705 2.18673 0.11870 -1.96115 1.07228 -1.06227 -3.08242 -3.12755 1.02108 -0.99906 -1.02509 3.12354 1.10340 -0.92025 1.28038 -2.95653 1.16774 -2.91482 -0.86854 -3.08323 -0.88259 1.16368 -0.95728 1.14902 -3.10712 1.14779 -3.02909 -1.00204 -3.08760 -0.98130 1.04575 0.92454 -1.17612 3.08207 -1.29420 2.88833 0.86333 2.96298 0.86233 -1.16267 1.12117 -1.03673 -3.05305 -2.97239 1.15289 -0.86343 -0.93654 -3.09444 1.17242 3.13233 -1.02122 1.00321 -1.02030 1.10933 3.13377 1.00072 3.13036 -1.12839 3.01923 0.89377 -1.13503 -1.09170 3.06602 1.03722 0.91471 -1.21076 3.04363 3.12975 -1.01985 0.99915 0.99537 3.12896 -1.13523 -1.02507 1.10852 3.12752 3.12629 0.99566 -1.02628 -1.03132 3.12123 1.09929 0.98532 -1.14531 3.11594 3.14046 1.04152 -1.04453 1.01066 -1.08827 3.10886 -1.01625 -3.11519 1.08194 3.13272 1.00182 -1.01932 -1.01930 3.13298 1.11184 1.00271 -1.12819 3.13385 3.14028 1.00862 -1.01107 -1.01090 3.14063 1.12093 1.00816 -1.12349 3.14000 -3.13896 1.04562 -1.04035 -1.01135 -3.10995 1.08726 1.01650 -1.08210 3.11511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.019980 0.003151 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.522114e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 4 6 20 5 7 21 4 5 10 22 23 24 25 26 8 27 28 9 29 30 9 11 31 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 42 43 16 44 45 18 46 47 48 49 50 19 51 52 53 54 55 1.5486 1.5445 1.5396 1.1128 1.5479 1.539 1.1146 1.5713 1.5776 1.5479 1.1096 1.1106 1.1053 1.1081 1.1065 1.5616 1.1109 1.1074 1.5539 1.1096 1.1082 1.5593 1.5557 1.112 1.1103 1.1086 1.5457 1.1112 1.1104 1.5462 1.1084 1.1106 1.5458 1.1091 1.1108 1.546 1.1108 1.1087 1.5443 1.1094 1.1095 1.5454 1.1105 1.1103 1.546 1.1104 1.1103 1.1057 1.1065 1.1065 1.5441 1.1093 1.1093 1.1057 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 4 4 6 1 1 1 5 5 7 4 4 4 5 5 10 1 1 1 3 3 23 2 2 2 3 3 25 1 1 1 8 8 27 2 2 2 9 9 29 6 6 6 9 9 11 7 7 7 8 8 32 3 3 3 12 12 34 8 8 8 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 17 17 42 13 13 13 16 16 44 15 15 15 18 18 46 14 14 14 48 48 49 16 16 16 19 19 51 18 18 18 53 53 54 1 1 1 1 1 1 2 2 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 20 6 20 20 5 7 21 7 21 21 5 10 22 10 22 22 3 23 24 23 24 24 3 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 11 31 11 31 31 8 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 16 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 53 54 55 54 55 55 102.1471 111.2231 107.451 118.5298 107.9628 108.9028 102.9221 111.3069 106.8386 119.1434 108.2454 107.7354 105.1074 113.2711 108.682 112.9601 109.0664 107.6398 104.6132 109.3272 113.2132 109.8691 112.5748 107.2186 105.2685 109.7502 112.5307 110.6161 111.5696 107.1444 111.2579 108.6016 111.2032 108.8406 110.3517 106.4236 109.2449 109.5866 111.1316 110.4593 109.72 106.6772 110.3997 113.4479 107.4586 111.578 107.2637 106.3336 113.71 108.0599 110.174 108.6357 109.3656 106.6347 113.9782 108.8801 109.1815 109.2966 108.8582 106.3706 114.3447 110.6338 107.999 109.0945 108.4655 105.9384 113.212 109.5763 109.2031 109.0881 109.2792 106.2446 113.2036 109.1594 110.0391 109.1393 108.8029 106.2579 113.011 109.2001 109.0912 109.5876 109.5123 106.2102 113.1767 109.3432 109.2612 109.2881 109.3294 106.2045 113.4526 109.2944 109.2915 109.177 109.1902 106.178 111.5903 110.9735 110.9238 107.8074 107.8 107.575 112.9533 109.1473 109.145 109.5601 109.5694 106.2428 111.5922 110.9677 110.9462 107.7952 107.8059 107.5615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 4 4 4 6 6 6 20 20 20 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 7 7 7 21 21 21 1 1 1 5 5 5 21 21 21 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 6 6 6 11 11 11 31 31 31 6 6 6 9 9 9 31 31 31 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 16 51 51 51 52 52 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 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 5 7 21 5 7 21 5 7 21 3 23 24 3 23 24 3 23 24 8 27 28 8 27 28 8 27 28 3 25 26 3 25 26 3 25 26 9 29 30 9 29 30 9 29 30 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 12 34 35 12 34 35 12 34 35 9 11 31 9 11 31 9 11 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 16 44 45 16 44 45 16 44 45 48 49 50 48 49 50 48 49 50 18 46 47 18 46 47 18 46 47 19 51 52 19 51 52 19 51 52 53 54 55 53 54 55 53 54 44.7851 173.5256 -69.1092 172.2075 -59.052 58.3131 -68.6897 60.0508 177.416 -39.1218 78.5014 -162.0431 -161.7021 -44.0789 75.3766 73.9732 -168.4035 -48.9481 56.4077 -63.3645 179.8565 174.315 54.5428 -62.2362 -61.8233 178.4046 61.6256 -33.0787 85.9869 -154.8019 -156.7737 -37.7082 81.5031 79.787 -161.1474 -41.9362 56.7897 -64.3544 177.9943 176.2813 55.1372 -62.5141 -60.0298 178.8261 61.1748 18.6258 -98.6258 141.9603 142.4012 25.1496 -94.2643 -98.0191 144.7293 25.3154 8.9589 -109.5271 131.3042 -115.0142 126.4998 7.3312 125.3403 6.8543 -112.3143 61.4329 -60.8664 -176.6106 -179.2054 58.4952 -57.249 -58.7419 178.9587 63.2145 -52.7246 73.3611 -169.3964 66.9055 -167.0088 -49.7663 -176.6581 -50.5724 66.6701 -54.8463 65.8375 -178.0211 65.766 -173.5503 -57.4088 -176.9043 -56.2205 59.9209 52.9686 -67.3913 176.5842 -74.1604 165.4797 49.4551 169.7614 49.4016 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5179431 0.1113177 0.0965270 -9.88002 -9.87813 -9.87799 -9.87735 -9.87683 -9.87659 -9.87623 -9.87575 -9.87526 -9.87513 -9.87254 -9.87079 -9.87063 -9.87041 -0.76900 -0.73440 -0.72074 -0.70784 -0.68665 -0.66793 -0.66097 -0.63132 -0.61042 -0.60412 -0.56704 -0.55197 -0.52547 -0.51257 -0.51174 -0.50905 -0.50004 -0.48294 -0.46624 -0.42255 -0.41584 -0.41129 -0.39962 -0.39670 -0.38922 -0.38153 -0.37216 -0.36945 -0.36420 -0.36032 -0.35512 -0.34618 -0.33794 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0948 -0.0882 -0.0230 0.1315 -124.9741 -124.1828 -122.3457 -0.2505 -0.1478 -1.1660 -1.1399 -0.3486 1.4885 -0.2505 -0.1478 -1.1660 -8.1295 -29.6757 -1.8293 -1.0209 -28.7738 -1.6341 -4.5013 -8.3170 -1.2272 1.3953 -12877.9670 -2605.0389 -576.9726 -58.5677 10.0363 -1.6914 -20.9432 0.9258 -26.0864 -2623.3589 -2201.0918 -522.8805 -28.7241 -2.1905 -9.4966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5173937 0.1073261 0.0938656 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= 246 246 246 246 246 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 17391 NPrTT= 84762 LenC2= 14034 LenP2D= 42879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 246 246 246 246 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -743.994384066169 -744.166139976052 -0.171755909882 -744.557607704468 -0.391467728417 -744.558343876346 -0.000736171878 -744.561428015319 -0.003084138973 -744.561457506349 -0.000029491031 -744.561460709290 -0.000003202941 -744.561848654146 -0.000387944856 -744.561854299474 -0.000005645328 -744.561854281233 0.000000018241 -744.561854323088 -0.000000041855 -744.561854323776 -0.000000000688 -744.561854323827 -0.000000000051 -744.561854323863 -0.000000000035 -744.561854324 14 7.408154489342e+02 -4.639230784903e+03 1.697012528929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227736 IEndB= 227736 NGot= 402653184 MDV= 402510995 LenX= 402510995 LenY= 402441910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72984789e-02 -3.47066266e-02 -9.06004292e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004438364 -0.001328947 0.004622846 0.003229046 0.002872798 -0.007354872 -0.005853604 -0.000305887 -0.004835191 0.004110587 0.002441150 -0.002858741 0.002687249 -0.002078813 -0.000690138 0.003432083 0.003859967 0.001217071 -0.002621682 -0.005244228 0.001020066 0.004606425 -0.006168197 0.003762444 0.000690718 -0.006545041 0.004814942 0.001141951 0.003288005 -0.005427290 -0.001743171 -0.000295390 0.003269722 -0.003160443 -0.003746924 0.002596151 -0.000980042 -0.000507100 -0.005725886 -0.000319528 0.000890186 0.000406025 -0.000842871 0.001999155 0.005920522 0.001460100 -0.001018750 -0.005788207 -0.005577564 0.001755478 0.001896669 0.000699029 0.000684842 0.000247377 0.004676098 0.002839230 -0.002841257 -0.005400412 -0.003306406 0.001438112 0.003182714 0.003090728 -0.000393307 -0.002515490 -0.000571531 0.002553963 -0.001945377 -0.002907700 0.003658112 0.001545395 0.004588779 0.000100429 0.004102537 -0.000811091 -0.002706272 -0.004526073 -0.001513389 0.000285064 -0.003661477 -0.001069805 0.000715368 0.001181896 0.001221962 0.001339609 -0.000150954 0.002880229 -0.001940174 -0.000398036 -0.003180957 -0.000030162 0.000172066 0.000879278 -0.004662802 -0.002846982 -0.000712757 0.000544769 0.002606347 -0.000594243 0.000561375 0.001106251 -0.000482921 0.002418518 -0.001563464 0.000935969 -0.001771103 0.001959029 0.001231348 -0.000148987 0.001688789 -0.001383862 0.000839949 0.000260495 0.000210952 0.001942018 -0.000475694 -0.000151985 -0.002452337 0.001189059 -0.001850256 0.000721663 0.000993839 0.001196857 -0.001060750 0.000261837 -0.000584776 -0.001489803 0.001015287 -0.000581878 0.000966635 -0.001221448 0.001476391 -0.000739902 0.001274507 -0.001602020 0.000540040 0.001392197 -0.001584466 0.000769498 -0.001382548 0.001652620 -0.000543354 -0.006758575 0.001194595 0.002265937 0.000829935 0.002849569 -0.006216452 0.004379581 0.002555370 0.004677572 -0.001419563 0.000373397 -0.000248118 0.000083871 -0.001420227 0.000503420 0.005270259 0.002874842 -0.004003307 0.002829064 -0.003327005 0.005327241 -0.004254876 0.005032857 0.001985286 0.007354872 0.002821180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.567858907966 -744.567978925461 -0.000120017496 -744.568815439425 -0.000836513963 -744.568819751327 -0.000004311903 -744.568819711850 0.000000039477 -744.568819802639 -0.000000090789 -744.568819803279 -0.000000000639 -744.568819803433 -0.000000000154 -744.568819803478 -0.000000000045 -744.568819803 9 7.402359769422e+02 -4.609473688398e+03 1.682454852307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227736 IEndB= 227736 NGot= 402653184 MDV= 402510995 LenX= 402510995 LenY= 402441910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -9.889677 -9.888004 -9.884227 -9.883498 -9.882130 -9.881924 -9.881584 -9.881411 -9.880848 -9.880844 -9.879676 -9.879573 -9.879451 -9.879088 -9.877978 -9.876333 -9.876206 -9.876069 -9.875691 -0.765320 -0.729681 -0.716491 -0.704323 -0.683195 -0.664373 -0.659172 -0.629675 -0.608840 -0.601887 -0.568092 -0.552842 -0.525847 -0.513226 -0.509351 -0.506227 -0.499064 -0.481806 -0.466054 -0.420816 -0.413788 -0.409115 -0.398035 -0.393462 -0.388831 -0.379347 -0.371951 -0.367393 -0.362906 -0.360769 -0.353289 -0.345567 -0.335157 -0.334474 -0.325168 -0.323885 -0.317035 -0.304827 -0.301238 -0.301013 -0.295728 -0.293134 -0.284809 -0.282063 -0.280060 -0.275951 -0.273000 -0.271773 -0.268365 -0.266596 -0.257251 -0.252292 -0.250405 -0.247365 -0.242190 -0.234178 0.078603 0.081516 0.089250 0.092873 0.094675 0.097977 0.099859 0.105283 0.109831 0.111257 0.118772 0.123936 0.124906 0.134582 0.139503 0.141028 0.146645 0.148525 0.151793 0.156178 0.158251 0.160403 0.163473 0.165424 0.170713 0.174721 0.178522 0.180362 0.182133 0.183437 0.184296 0.185848 0.193632 0.195279 0.200117 0.202400 0.203147 0.205470 0.210930 0.217127 0.219102 0.221737 0.226648 0.227487 0.232400 0.236873 0.240982 0.242310 0.244505 0.248643 0.254713 0.263184 0.266560 0.270888 0.276514 0.281368 0.284018 0.296965 0.300198 0.309692 0.312050 0.315802 0.318079 0.320168 0.323056 0.327804 0.331938 0.341107 0.342907 0.353759 0.358005 0.359267 0.370959 0.374219 0.375522 0.380230 0.399814 0.404882 0.409913 0.415251 0.422002 0.432169 0.444381 0.447452 0.454007 0.462354 0.471506 0.478634 0.485565 0.490720 0.495612 0.497715 0.510513 0.513665 0.516823 0.519719 0.526180 0.530721 0.544880 0.555129 0.575602 0.585197 0.592645 0.609756 0.635048 0.656178 0.666296 0.698810 0.732413 0.741528 0.771203 0.809254 0.824850 0.837493 0.853778 0.868929 0.881966 0.896139 0.913199 0.928608 0.939870 0.951061 0.971494 0.980649 0.991836 1.000386 1.004711 1.006606 1.019228 1.025904 1.039202 1.047195 1.060942 1.074063 1.080814 1.084547 1.087506 1.087887 1.097838 1.109485 1.117863 1.130866 1.140643 1.150792 1.155540 1.161909 1.171749 1.177240 1.190855 1.193656 1.200097 1.209399 1.214908 1.226199 1.242532 1.264810 1.269707 1.279642 1.301391 1.325778 1.359573 1.414533 1.436835 1.465586 1.512840 1.542500 1.550470 1.638514 22.463861 22.507764 22.533046 22.575084 22.592468 22.611811 22.620225 22.639580 22.649730 22.663193 22.675209 22.683033 22.689779 22.702940 22.705841 22.705870 22.721446 22.726834 22.741846 15.959238 15.959217 15.958939 15.958879 15.957842 15.956990 15.958529 15.957951 15.957703 15.958075 15.957570 15.958555 15.957201 15.957575 15.957136 15.957031 15.957733 15.957123 15.957725 1.275022 1.303563 1.320306 1.336493 1.353678 1.394373 1.389062 1.394661 1.434057 1.419013 1.415421 1.424393 1.372323 1.375243 1.217606 1.172649 1.232968 1.221020 1.179074 0.838492 0.894834 0.927822 0.944349 0.916461 1.036544 1.041457 0.982422 1.028184 1.032105 1.106919 1.101929 1.070560 1.080667 1.084087 1.108690 1.142843 1.170447 1.138517 1.232257 1.192008 1.258644 1.114574 1.181900 1.178556 1.187712 1.130420 1.156305 1.117288 1.025177 1.196871 1.232778 1.330735 1.370754 1.342170 1.400815 1.389759 1.068777 0.992883 0.979190 0.984349 0.986107 1.042494 1.025389 1.050891 1.073658 1.154725 1.050649 1.061087 1.016422 1.006170 1.089871 1.107526 1.241643 1.140636 1.064473 0.922583 1.071135 1.069141 1.141716 1.207082 1.124012 1.242153 1.064228 1.049961 1.177760 0.936614 1.174380 1.186452 1.304745 1.116290 1.226851 1.237474 1.239845 1.275316 1.409673 1.191259 1.286086 1.150074 1.316601 1.346751 1.367630 1.238854 1.494655 1.473830 1.355279 1.503795 1.556087 1.474805 1.213110 1.400539 1.480599 1.236133 1.335056 1.591121 1.310442 1.404575 1.258044 1.334405 1.572128 1.341863 1.381768 1.450794 1.554589 1.771117 1.730156 1.496957 1.485474 1.904913 1.637168 1.573608 1.752926 1.562756 1.746116 1.764101 2.007688 2.258126 1.834076 2.342174 2.036122 2.215516 1.904658 2.460243 1.628047 2.084377 2.515633 2.277955 2.482119 2.440137 2.074783 2.350146 2.258099 2.172712 2.083181 2.074251 2.217956 1.971837 1.675185 1.913844 1.899428 1.846915 1.933031 2.062570 1.724866 1.744660 1.869096 1.830873 2.244056 2.072034 1.903415 2.152095 3.084601 3.031775 2.927148 2.859702 3.035385 3.007805 2.969286 3.101757 3.079963 2.935490 3.111649 3.003599 2.772034 2.972026 2.995884 2.625384 2.941820 3.003227 2.833439 2.950598 2.844079 2.870562 2.595035 2.650003 2.713456 2.658537 2.603696 2.698025 2.580501 2.623295 2.693393 2.633636 2.614776 2.577168 2.733979 2.629495 2.595320 2.628682 2.742860 2.787592 2.703632 2.727890 2.689969 2.685016 2.747414 2.759981 2.766642 2.819023 2.879004 2.902847 2.954904 3.033968 2.912368 3.092169 57.421340 57.417881 57.418812 57.417019 57.415015 57.412209 57.413753 57.403989 57.398602 57.395577 57.387479 57.384704 57.381887 57.388068 57.371149 57.378923 57.382121 57.377864 57.387711 7.402359769422D+02 PT9805.100S 2018-03-25T20:32:19.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.17432 0.81402 0.72117 0.56733 0.88029 0.85764 0.88407 0.04370 0.03274 0.08358 1.17433 0.81407 0.72437 0.53946 0.86440 0.87226 0.88297 -0.00032 0.03999 0.08352 1.17435 0.81405 0.72288 0.55952 0.86622 0.86395 0.87832 -0.01361 0.01939 0.06347 1.17428 0.81411 0.72132 0.66433 0.87129 0.90484 0.89130 0.13685 0.23326 0.19707 1.17428 0.81410 0.72051 0.68139 0.90231 0.86832 0.89783 0.21408 0.12076 0.22308 1.17427 0.81412 0.72155 0.65784 0.88924 0.89525 0.88483 0.17530 0.18306 0.16094 1.17427 0.81418 0.72315 0.63263 0.87833 0.90580 0.88553 0.12864 0.20376 0.16658 1.17434 0.81407 0.72067 0.58230 0.86950 0.85701 0.88365 0.02093 -0.02096 0.08483 1.17430 0.81414 0.72150 0.64610 0.89548 0.88047 0.88227 0.17350 0.15742 0.15118 1.17431 0.81414 0.72674 0.63332 0.87732 0.87412 0.90714 0.12028 0.13934 0.23128 1.17428 0.81415 0.72294 0.63141 0.88382 0.89565 0.88411 0.14647 0.16260 0.14958 1.17429 0.81421 0.72492 0.60663 0.87548 0.87686 0.91065 0.07871 0.10921 0.18384 1.17428 0.81417 0.72326 0.61419 0.88483 0.89650 0.88194 0.11604 0.14629 0.15021 1.17429 0.81427 0.72435 0.60184 0.87481 0.87399 0.91179 0.11041 0.08468 0.18835 1.17429 0.81420 0.72409 0.61176 0.88570 0.89389 0.88206 0.10917 0.13723 0.14736 1.17430 0.81422 0.72533 0.60502 0.88478 0.89356 0.88144 0.10427 0.14120 0.13972 1.17423 0.81433 0.72647 0.67306 0.91845 0.87954 0.92074 0.22491 0.14624 0.23393 1.17429 0.81427 0.72490 0.59884 0.88266 0.89242 0.88500 0.10891 0.12999 0.14919 1.17423 0.81433 0.72648 0.67253 0.90586 0.90045 0.91237 0.20036 0.19068 0.21318 0.51612 0.26731 0.51522 0.27300 0.51784 0.27736 0.51669 0.26824 0.51961 0.26562 0.51838 0.25865 0.51928 0.26961 0.51625 0.27058 0.51748 0.28146 0.51667 0.26491 0.51693 0.28093 0.51560 0.29809 0.51644 0.27942 0.51671 0.28253 0.51542 0.28108 0.51638 0.28063 0.51717 0.27760 0.51620 0.28115 0.51674 0.27248 0.51513 0.29651 0.51540 0.28835 0.51634 0.27949 0.51504 0.29027 0.51507 0.28844 0.51527 0.28947 0.51523 0.29135 0.51514 0.29231 0.51513 0.29192 0.51583 0.26643 0.51523 0.27163 0.51518 0.27174 0.51515 0.28791 0.51512 0.28792 0.51582 0.26638 0.51521 0.27151 0.51520 0.27164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.058867 0.004949 0.051444 -0.608647 -0.616661 -0.556397 -0.512857 0.013663 -0.496376 -0.497978 -0.465018 -0.354796 -0.401714 -0.358767 -0.379756 -0.363840 -0.711906 -0.360464 -0.710477 0.216570 0.211777 0.204795 0.215070 0.214771 0.222965 0.211111 0.213174 0.201059 0.218422 0.202142 0.186313 0.204139 0.200759 0.203505 0.202992 0.205232 0.202652 0.210786 0.188358 0.196251 0.204167 0.194696 0.196484 0.195260 0.193418 0.192544 0.192957 0.217735 0.213131 0.213086 0.196941 0.196959 0.217800 0.213282 0.213161 0.00000 -9.88192 -9.88158 -9.88141 -9.88085 -9.88084 -9.87968 -9.87957 -9.87945 -9.87909 -9.87798 -9.87633 -9.87621 -9.87607 -9.87569 -0.76532 -0.72968 -0.71649 -0.70432 -0.68319 -0.66437 -0.65917 -0.62968 -0.60884 -0.60189 -0.56809 -0.55284 -0.52585 -0.51323 -0.50935 -0.50623 -0.49906 -0.48181 -0.46605 -0.42082 -0.41379 -0.40912 -0.39804 -0.39346 -0.38883 -0.37935 -0.37195 -0.36739 -0.36291 -0.36077 -0.35329 -0.34557 -0.33516 -0.33447 -0.32517 -0.32388 -0.31704 -0.30483 -0.30124 -0.30101 -0.29573 -0.29313 -0.28481 -0.28206 -0.28006 -0.27595 -0.27300 -0.27177 -0.26836 -0.26660 -0.25725 -0.25229 -0.25040 -0.24736 -0.24219 -0.23418 0.07860 0.08152 0.08925 0.09287 0.09467 0.09798 0.09986 0.10528 0.10983 0.11126 0.11877 0.12394 0.12491 0.13458 0.13950 0.14103 0.14664 0.14853 0.15179 0.15618 0.15825 0.16040 0.16347 0.16542 0.17071 0.17472 0.17852 0.18036 0.18213 0.18344 0.18430 0.18585 0.19363 0.19528 0.20012 0.20240 0.20315 0.20547 0.21093 0.21713 0.21910 0.22174 0.22665 0.22749 0.23240 0.23687 0.24098 0.24231 0.24451 0.24864 0.25471 0.26318 0.26656 0.27089 0.27651 0.28137 0.28402 0.29697 0.30020 0.30969 0.31205 0.31580 0.31808 0.32017 0.32306 0.32780 0.33194 0.34111 0.34291 0.35376 0.35800 0.35927 0.37096 0.37422 0.37552 0.38023 0.39981 0.40488 0.40991 0.41525 0.42200 0.43217 0.44438 0.44745 0.45401 0.46235 0.47151 0.47863 0.48556 0.49072 0.49561 0.49771 0.51051 0.51367 0.51682 0.51972 0.52618 0.53072 0.54488 0.55513 0.57560 0.58520 0.59265 0.60976 0.63505 0.65618 0.66630 0.69881 0.73241 0.74153 0.77120 0.80925 0.82485 0.83749 0.85378 0.86893 0.88197 0.89614 0.91320 0.92861 0.93987 0.95106 0.97149 0.98065 0.99184 1.00039 1.00471 1.00661 1.01923 1.02590 1.03920 1.04719 1.06094 1.07406 1.08081 1.08455 1.08751 1.08789 1.09784 1.10948 1.11786 1.13087 1.14064 1.15079 1.15554 1.16191 1.17175 1.17724 1.19085 1.19366 1.20010 1.20940 1.21491 1.22620 1.24253 1.26481 1.26971 1.27964 1.30139 1.32578 1.35957 1.41453 1.43684 1.46559 1.51284 1.54250 1.55047 1.63851 22.46386 22.50776 22.53305 22.57508 22.59247 22.61181 22.62023 22.63958 22.64973 22.66319 22.67521 22.68303 22.68978 22.70294 22.70584 22.70587 22.72145 22.72683 22.74185 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 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 -9.88968 -9.88800 -9.88423 -9.88350 -9.88213 -9.88192 -9.88158 -9.88141 -9.88085 -9.88084 -9.87968 -9.87957 -9.87945 -9.87909 -9.87798 -9.87633 -9.87621 -9.87607 -9.87569 -0.76532 -0.72968 -0.71649 -0.70432 -0.68319 -0.66437 -0.65917 -0.62968 -0.60884 -0.60189 -0.56809 -0.55284 -0.52585 -0.51323 -0.50935 -0.50623 -0.49906 -0.48181 -0.46605 -0.42082 -0.41379 -0.40912 -0.39804 -0.39346 -0.38883 -0.37935 -0.37195 -0.36739 -0.36291 -0.36077 -0.35329 -0.34557 -0.33516 -0.33447 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0.57560 0.58520 0.59265 0.60976 0.63505 0.65618 0.66630 0.69881 0.73241 0.74153 0.77120 0.80925 0.82485 0.83749 0.85378 0.86893 0.88197 0.89614 0.91320 0.92861 0.93987 0.95106 0.97149 0.98065 0.99184 1.00039 1.00471 1.00661 1.01923 1.02590 1.03920 1.04719 1.06094 1.07406 1.08081 1.08455 1.08751 1.08789 1.09784 1.10948 1.11786 1.13087 1.14064 1.15079 1.15554 1.16191 1.17175 1.17724 1.19085 1.19366 1.20010 1.20940 1.21491 1.22620 1.24253 1.26481 1.26971 1.27964 1.30139 1.32578 1.35957 1.41453 1.43684 1.46559 1.51284 1.54250 1.55047 1.63851 22.46386 22.50776 22.53305 22.57508 22.59247 22.61181 22.62023 22.63958 22.64973 22.66319 22.67521 22.68303 22.68978 22.70294 22.70584 22.70587 22.72145 22.72683 22.74185 -0.00018 -0.00022 0.00003 -0.00078 0.12323 0.58763 0.00061 -0.00034 0.00050 0.00046 0.00131 0.00001 -0.00014 0.00032 -0.00692 -0.00434 0.00001 0.00039 0.00009 -0.06086 0.00443 0.01188 0.01817 -0.00112 -0.04509 0.03968 0.02053 0.02071 -0.01937 -0.00707 -0.00635 0.03308 -0.01978 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.17432 0.81403 0.72082 0.56741 0.87589 0.85891 0.88356 0.04464 0.02726 0.10678 1.17434 0.81407 0.72390 0.53969 0.86384 0.87017 0.88071 0.01105 0.02955 0.08550 1.17438 0.81407 0.72224 0.56873 0.85906 0.86282 0.87207 -0.01276 0.02995 0.06633 1.17432 0.81412 0.72054 0.67536 0.86594 0.90366 0.88173 0.13712 0.25306 0.16500 1.17431 0.81412 0.71967 0.68925 0.89861 0.86203 0.89093 0.21303 0.12483 0.20951 1.17429 0.81414 0.72017 0.67178 0.88366 0.89441 0.88062 0.15093 0.18569 0.16348 1.17429 0.81419 0.72191 0.64226 0.87560 0.90125 0.88131 0.13527 0.19891 0.16058 1.17436 0.81408 0.72033 0.59739 0.86332 0.85206 0.88425 0.02000 -0.01280 0.07551 1.17432 0.81416 0.72109 0.65563 0.89213 0.87726 0.87740 0.16478 0.15037 0.14446 1.17433 0.81416 0.72580 0.64167 0.87075 0.87204 0.90553 0.11155 0.14579 0.22739 1.17431 0.81417 0.72247 0.63536 0.88044 0.88534 0.88701 0.14765 0.14185 0.16927 1.17431 0.81423 0.72445 0.61272 0.86917 0.87376 0.90995 0.07118 0.11419 0.18270 1.17430 0.81419 0.72298 0.62033 0.87610 0.89140 0.88552 0.10889 0.13999 0.15425 1.17431 0.81428 0.72384 0.61033 0.86768 0.87144 0.90981 0.10793 0.09560 0.18113 1.17431 0.81421 0.72335 0.62119 0.87737 0.88651 0.88679 0.10082 0.13073 0.15875 1.17432 0.81423 0.72487 0.61166 0.87679 0.88578 0.88652 0.09324 0.13388 0.15291 1.17427 0.81436 0.72493 0.68460 0.91214 0.87434 0.91183 0.22211 0.15355 0.22612 1.17431 0.81428 0.72449 0.60691 0.87467 0.88452 0.88937 0.10687 0.12112 0.16088 1.17427 0.81436 0.72500 0.68404 0.90251 0.88677 0.90905 0.20513 0.17758 0.21808 0.51811 0.26167 0.51623 0.28218 0.51890 0.27766 0.51322 0.28553 0.51650 0.26456 0.51536 0.26761 0.51577 0.27803 0.51357 0.28994 0.51613 0.27837 0.51450 0.27523 0.51494 0.28605 0.51767 0.29912 0.51452 0.28742 0.51485 0.28890 0.51348 0.28960 0.51469 0.28575 0.51635 0.27295 0.51428 0.29422 0.51572 0.27740 0.51353 0.30248 0.51356 0.29903 0.51550 0.28355 0.51418 0.29281 0.51410 0.29161 0.51361 0.29659 0.51369 0.29830 0.51358 0.29882 0.51357 0.29864 0.51145 0.27380 0.51100 0.27939 0.51094 0.27964 0.51421 0.29093 0.51420 0.29068 0.51145 0.27370 0.51096 0.27929 0.51097 0.27941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.073638 0.007174 0.043119 -0.590843 -0.596284 -0.539163 -0.505565 0.011512 -0.471610 -0.489012 -0.457869 -0.346666 -0.387958 -0.356353 -0.374035 -0.354185 -0.698229 -0.357421 -0.696779 0.220213 0.201585 0.203437 0.201255 0.218940 0.217022 0.206193 0.196491 0.205501 0.210266 0.199009 0.183215 0.198056 0.196243 0.196917 0.199562 0.210696 0.191505 0.206875 0.183988 0.187411 0.200948 0.193009 0.194295 0.189799 0.188009 0.187604 0.187792 0.214749 0.209606 0.209415 0.194854 0.195123 0.214852 0.209749 0.209619 0.00000 4.88055544e-02 -3.81258763e-02 -5.27774566e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1241 -0.0969 -0.0134 0.1580 -124.5375 -124.0872 -122.6266 -0.3233 0.1222 -1.5720 -0.7871 -0.3368 1.1238 -0.3233 0.1222 -1.5720 -5.7723 -31.3084 -0.8927 -1.5002 -25.0045 -0.2198 -3.9205 -8.5385 -1.4023 1.1859 -13298.7500 -2575.8353 -607.0240 -53.5167 60.4701 -6.6705 -29.4073 44.1953 -26.1628 -2690.3777 -2284.8554 -528.1023 -36.2531 14.4722 -5.1341 0 -744.5688198 5.114E-9 5.529E-6 -0.5851641,-0.2503729,0.8355371,-0.2403549,0.0908313,-1.1687344 C01 [X(C19H36)] 0.0488056 -0.0381259 -0.0052777 @ -0.000002498 0.000007084 -0.000007429 -0.000006830 0.000001247 0.000009685 0.000004464 -0.000004091 -0.000005366 -0.000004872 -0.000006748 0.000007804 0.000002970 -0.000000502 0.000006981 0.000001240 0.000001875 0.000005294 0.000000519 -0.000001303 0.000010102 -0.000003850 0.000008776 0.000003507 0.000001212 0.000000894 0.000008436 -0.000001345 -0.000004621 0.000000920 0.000004350 0.000004815 0.000013264 0.000000118 0.000001763 -0.000004540 0.000001796 -0.000006036 -0.000010538 0.000001022 0.000001573 -0.000004519 -0.000012920 -0.000004135 0.000004678 0.000017380 -0.000001557 -0.000011907 0.000001776 0.000004624 -0.000009985 -0.000015558 -0.000004072 0.000003842 0.000000314 -0.000000478 -0.000008115 0.000001583 -0.000002341 0.000002891 -0.000000821 0.000001986 0.000007866 -0.000001708 -0.000003745 -0.000001917 0.000000999 0.000007955 -0.000001711 0.000003239 0.000001940 -0.000006450 -0.000001007 -0.000007140 0.000005018 -0.000000820 -0.000005349 0.000007600 -0.000000794 0.000006792 0.000004154 -0.000001444 0.000003276 0.000000964 -0.000000556 -0.000005322 0.000008465 -0.000000456 -0.000002777 0.000013596 0.000000851 0.000006062 0.000006017 0.000000296 0.000005084 0.000012029 -0.000000373 -0.000000217 0.000012680 -0.000001030 0.000001757 0.000002971 0.000000512 -0.000002855 0.000001875 -0.000000720 -0.000004930 0.000002029 -0.000000609 -0.000003437 0.000009359 0.000001398 0.000003672 -0.000004805 0.000000638 -0.000001759 -0.000007165 -0.000000169 0.000004667 0.000006633 -0.000000156 0.000003543 -0.000003683 0.000000244 -0.000000441 -0.000003504 0.000000031 0.000005188 -0.000001886 0.000004165 -0.000002261 -0.000001377 0.000001853 -0.000005234 0.000000964 -0.000001827 0.000000402 -0.000004001 -0.000003239 0.000002357 -0.000003096 0.000000677 0.000004556 -0.000008999 0.000000362 0.000000970 -0.000011561 0.000001071 0.000006263 -0.000010253 0.000000974 -0.000004427 -0.000005393 0.000005079 -0.000005987 -0.000008405 0.000002257 -0.000006752 -0.000009543 -0.000002515 -0.000000984 -0.000008688 0.000002723 0.000000377 -0.000014789 228.2032999999999 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278087 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H36)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17944.inp" -scrdir="/scratch/" chk=000278087-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 000278087 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000033 0.058849 0.020728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.836092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.2140071603 262 600 262 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H36 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,17,18,14,16,12,15,13,10,11,9,7,6,5,4,8,3,2,1/rA:55CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s2;s6;s7s8;s3;s8;s10;s11;s12;s13;s15;s14;s16;s18;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5173937 0.1073261 0.0938656 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= 17391 NPrTT= 84762 LenC2= 14034 LenP2D= 42879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 246 246 246 246 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -744.029501194585 -744.194330409191 -0.164829214606 -744.564703944870 -0.370373535678 -744.565184791946 -0.000480847077 -744.568060189927 -0.002875397981 -744.568087496652 -0.000027306725 -744.568089668097 -0.000002171445 -744.568836371703 -0.000746703606 -744.568837713130 -0.000001341427 -744.568837707870 0.000000005260 -744.568837743454 -0.000000035583 -744.568837744999 -0.000000001545 -744.568837745080 -0.000000000081 -744.568837745035 0.000000000045 -744.568837745 14 7.402358976663e+02 -4.609473545645e+03 1.682454803074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845607. IVT= 228184 IEndB= 228184 NGot= 939524096 MDV= 345774082 LenX= 345774082 LenY= 345704997 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= 34453 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602633310. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.68D+02 1.97D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.48D+01 3.48D-01. 165 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.35D-02 9.24D-03. 162 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.02D-06 9.59D-05. 55 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.87D-10 6.76D-07. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 6.55D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 715 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.052 -3.242 194.985 -1.589 -3.318 169.208 310.005 -1.353 302.788 -0.113 0.939 301.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4865.400S 2018-03-25T20:52:46.000+02:00 -9.88967 -9.88800 -9.88423 -9.88350 -9.88213 -9.88192 -9.88158 -9.88141 -9.88085 -9.88085 -9.87968 -9.87957 -9.87945 -9.87909 -9.87797 -9.87633 -9.87621 -9.87607 -9.87569 -0.76532 -0.72968 -0.71649 -0.70432 -0.68320 -0.66437 -0.65917 -0.62968 -0.60884 -0.60189 -0.56809 -0.55284 -0.52585 -0.51323 -0.50935 -0.50623 -0.49906 -0.48181 -0.46605 -0.42082 -0.41379 -0.40912 -0.39804 -0.39346 -0.38883 -0.37935 -0.37195 -0.36739 -0.36291 -0.36077 -0.35329 -0.34557 -0.33516 -0.33447 -0.32517 -0.32389 -0.31703 -0.30483 -0.30124 -0.30101 -0.29573 -0.29313 -0.28481 -0.28206 -0.28006 -0.27595 -0.27300 -0.27177 -0.26837 -0.26660 -0.25725 -0.25229 -0.25040 -0.24736 -0.24219 -0.23418 0.07860 0.08152 0.08925 0.09287 0.09468 0.09798 0.09986 0.10528 0.10983 0.11126 0.11877 0.12394 0.12491 0.13458 0.13950 0.14103 0.14664 0.14853 0.15179 0.15618 0.15825 0.16040 0.16347 0.16542 0.17071 0.17472 0.17852 0.18036 0.18213 0.18344 0.18430 0.18585 0.19363 0.19528 0.20012 0.20240 0.20315 0.20547 0.21093 0.21713 0.21910 0.22173 0.22665 0.22749 0.23240 0.23687 0.24098 0.24231 0.24451 0.24864 0.25471 0.26318 0.26656 0.27089 0.27651 0.28137 0.28402 0.29697 0.30020 0.30969 0.31205 0.31580 0.31808 0.32017 0.32306 0.32780 0.33194 0.34111 0.34290 0.35376 0.35800 0.35926 0.37096 0.37422 0.37552 0.38023 0.39981 0.40488 0.40991 0.41525 0.42200 0.43217 0.44438 0.44745 0.45401 0.46235 0.47150 0.47863 0.48556 0.49072 0.49561 0.49772 0.51051 0.51366 0.51682 0.51972 0.52618 0.53072 0.54488 0.55513 0.57560 0.58519 0.59264 0.60975 0.63504 0.65617 0.66630 0.69881 0.73242 0.74153 0.77119 0.80926 0.82485 0.83749 0.85378 0.86893 0.88196 0.89614 0.91320 0.92861 0.93987 0.95106 0.97149 0.98065 0.99183 1.00039 1.00471 1.00661 1.01923 1.02590 1.03920 1.04719 1.06094 1.07406 1.08081 1.08455 1.08751 1.08789 1.09784 1.10948 1.11786 1.13087 1.14064 1.15079 1.15554 1.16191 1.17175 1.17724 1.19085 1.19366 1.20010 1.20940 1.21491 1.22620 1.24253 1.26481 1.26970 1.27964 1.30139 1.32578 1.35957 1.41453 1.43684 1.46558 1.51284 1.54250 1.55047 1.63851 22.46386 22.50776 22.53305 22.57508 22.59247 22.61181 22.62022 22.63958 22.64973 22.66319 22.67521 22.68303 22.68978 22.70294 22.70584 22.70587 22.72144 22.72683 22.74185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.073597 0.007066 0.043095 -0.590849 -0.596248 -0.539074 -0.505569 0.011567 -0.471685 -0.488999 -0.457970 -0.346686 -0.387935 -0.356344 -0.374029 -0.354185 -0.698235 -0.357444 -0.696746 0.220218 0.201611 0.203438 0.201250 0.218946 0.217023 0.206196 0.196459 0.205476 0.210277 0.199022 0.183212 0.198078 0.196255 0.196921 0.199562 0.210714 0.191516 0.206878 0.183994 0.187413 0.200949 0.193009 0.194294 0.189798 0.188008 0.187604 0.187792 0.214748 0.209608 0.209415 0.194858 0.195128 0.214846 0.209742 0.209612 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 C C C C C C C C C C C C C C C C C C C 0.146621 0.208676 0.246533 -0.170654 -0.173029 -0.137139 -0.096271 0.194779 -0.077352 -0.092516 -0.055739 0.044185 0.000427 0.030959 0.003777 0.021210 -0.064463 0.032542 -0.062547 0.00000 -4.87309102e-02 3.83559859e-02 -4.31185680e-03 2.40052439e+02 -3.24238659e+00 1.94985082e+02 -1.58850986e+00 -3.31832432e+00 1.69207658e+02 -0.0008 0.0007 0.0012 6.1215 13.3758 15.3588 26.7854 31.4189 42.2694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5624 30.6400 41.8881 47.8615 54.9743 65.4777 76.0337 98.6485 108.9975 123.8923 131.4144 146.7963 165.2532 187.1028 206.4960 223.3949 227.0670 231.0196 259.1334 270.5472 307.3376 332.5448 360.0643 377.9433 421.3953 435.7223 456.7887 462.0570 474.9881 496.0962 523.5143 615.9389 650.3350 721.9523 728.9555 736.4093 759.4495 779.7654 785.2518 811.2406 826.1833 845.2181 876.9214 880.9566 888.2300 890.6905 897.9074 918.4630 929.2296 955.8274 968.6165 976.0413 1003.2751 1009.5888 1020.8774 1025.0347 1035.8362 1052.7305 1056.5992 1062.5887 1070.8994 1076.5795 1079.8035 1089.7615 1099.4177 1101.7802 1110.3497 1114.9509 1129.2833 1143.4070 1152.4285 1177.2428 1189.5537 1193.5449 1210.7423 1218.8593 1228.3076 1238.1904 1245.4603 1250.2733 1259.0209 1268.9495 1269.7564 1277.6194 1280.3391 1286.3197 1288.0478 1289.4305 1293.7442 1295.5171 1297.2984 1304.5141 1306.2247 1321.3987 1328.0684 1337.0103 1341.3671 1345.8948 1346.0726 1351.6764 1355.9267 1356.4084 1358.9195 1363.2507 1386.7660 1387.1090 1458.0422 1461.3935 1462.2293 1464.8176 1466.2412 1467.8754 1468.6822 1471.0453 1473.6305 1474.8392 1475.8422 1476.2723 1477.1342 1478.4987 1482.7008 1486.8492 1488.5432 2914.7492 2936.4975 2943.5141 2945.7091 2949.3470 2950.8659 2954.9145 2955.0962 2957.6297 2960.6503 2960.8054 2963.8067 2965.5920 2966.7748 2967.7867 2970.7704 2971.1216 2971.6014 2980.6513 2984.8483 2992.7889 2995.4740 3006.8347 3007.5467 3013.7768 3020.0433 3024.8321 3026.3490 3033.2191 3038.6797 3039.6668 3046.4948 3067.6034 3067.6848 3069.6949 3069.7367 3.7485 3.2143 1.8569 2.1580 2.2815 2.8033 2.5579 2.3515 1.7832 2.7240 2.5030 2.1847 2.1988 2.7565 3.1516 1.1398 1.1712 2.4824 3.3501 2.6003 2.4999 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