Gaussian 09 GINC-KIMIK2068 CBGUSER 000211630 EM64L-G09RevD.01 19-Nov-2017 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 206.1778999999999 1 1 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21641.inp" -scrdir="/scratch/" chk=000211630.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 000211630 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 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 2 3 4 5 6 18 19 7 20 21 9 22 23 11 24 25 8 26 27 8 28 29 30 31 10 32 33 12 34 35 36 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 49 50 51 1.5375 1.5372 1.5376 1.5367 1.5305 1.1147 1.1156 1.5304 1.1162 1.1147 1.5322 1.116 1.1164 1.5168 1.1183 1.1164 1.5299 1.1095 1.1138 1.53 1.1141 1.1092 1.1096 1.1115 1.5377 1.109 1.1096 1.5351 1.1084 1.1083 1.0992 1.0987 1.106 1.5351 1.1077 1.1077 1.5348 1.1076 1.1076 1.5346 1.1074 1.1074 1.5355 1.1072 1.1072 1.5263 1.1078 1.1078 1.0961 1.0967 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 1 1 1 9 9 22 1 1 1 11 11 24 2 2 2 8 8 26 3 3 3 8 8 28 6 6 6 7 7 30 4 4 4 10 10 32 9 9 9 12 12 34 5 5 5 36 36 37 10 10 10 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 16 16 45 15 15 15 17 17 47 16 16 16 49 49 50 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 109.0048 107.644 110.7417 108.9196 109.4349 111.0424 112.3485 109.0588 108.5729 110.2817 109.6048 106.8048 112.5724 108.4195 109.1405 109.6582 110.4282 106.4145 113.9343 108.565 108.6136 109.6975 109.5595 106.1744 113.6104 108.1745 108.3878 109.9284 110.09 106.3734 111.6374 111.1142 108.7469 110.4991 109.8967 104.7028 111.7453 108.6709 111.2493 109.8453 110.4386 104.6332 111.0246 110.4561 109.9396 110.4464 109.9282 104.875 110.0071 111.3474 111.1319 109.0527 109.061 106.1352 111.007 110.447 110.447 109.4454 109.448 105.9137 113.5793 113.5887 109.9847 107.922 105.5362 105.6303 111.1413 110.3065 110.307 109.5249 109.5303 105.8931 111.2867 110.1857 110.1819 109.6197 109.6185 105.8006 111.3085 110.0962 110.0976 109.6824 109.6831 105.8262 111.4239 110.1404 110.1398 109.6331 109.6315 105.7128 111.6147 109.9758 109.9775 109.6313 109.6318 105.846 111.8192 111.1513 111.8197 107.1986 107.3931 107.1996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 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 17 17 17 17 17 17 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 11 24 25 11 24 25 11 24 25 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 10 32 33 10 32 33 10 32 33 36 37 38 36 37 38 36 37 38 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 34 35 12 34 35 12 34 35 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 49 50 51 49 50 51 49 50 51 55.5268 178.1121 -65.8626 173.5228 -63.8919 52.1333 -64.9201 57.6652 173.6904 -55.2285 66.2669 -178.2111 -172.4182 -50.9228 64.5992 66.0187 -172.4859 -56.9639 179.2246 -58.2225 56.8136 -62.7244 59.8285 174.8646 57.8551 -179.592 -64.5559 -61.85 60.4949 175.4427 177.9595 -59.6956 55.2521 57.6852 -179.9699 -65.0222 -56.0633 67.7876 -177.4806 -177.9554 -54.1045 60.6273 64.734 -171.4151 -56.6833 55.3978 176.7686 -68.5533 -65.3901 55.9808 170.6588 177.6567 -60.9725 53.7056 178.4198 57.4022 -60.6938 56.4897 -64.5279 177.3761 -59.6899 179.2924 61.1964 -63.9285 59.9166 178.0567 174.7014 -61.4535 56.6865 57.8368 -178.3181 -60.178 53.9699 -68.9048 175.8317 -70.2273 166.898 51.6346 174.7185 51.8437 -63.4197 -53.6101 69.2702 -175.4786 -174.299 -51.4187 63.8326 70.7955 -166.3242 -51.073 179.5984 -58.817 58.0104 -58.0169 63.5677 -179.6048 57.4757 179.0603 -64.1122 179.9863 58.3064 -58.3266 57.8171 -63.8628 179.5042 -57.8428 -179.5227 63.8443 179.9857 58.1704 -58.2032 -57.8796 -179.6949 63.9316 57.8466 -63.9687 179.6578 179.9967 58.1487 -58.1533 -57.8598 -179.7078 63.9902 57.8588 -63.9892 179.7087 -179.9847 58.1214 -58.0935 -57.8968 -179.7907 63.9944 57.9251 -63.9687 179.8164 -179.9764 58.117 -58.068 -57.7894 -179.6959 64.119 57.8385 -64.068 179.7469 -60.2169 -179.9795 60.2562 61.8881 -57.8745 -177.6387 177.6755 57.9129 -61.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 11703 LenP2D= 36283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.21D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00292 0.00297 0.00303 0.00304 0.00309 0.00322 0.00395 0.00420 0.00459 0.00494 0.00588 0.00673 0.00792 0.01852 0.02138 0.03354 0.03420 0.03433 0.03444 0.03470 0.03489 0.03491 0.03627 0.03825 0.03947 0.04008 0.04063 0.04499 0.04599 0.04718 0.04737 0.04757 0.04764 0.04770 0.04776 0.04778 0.04793 0.04800 0.04828 0.04908 0.05206 0.05221 0.05373 0.05500 0.05522 0.05563 0.05941 0.06365 0.07117 0.07903 0.08007 0.08018 0.08227 0.08262 0.08310 0.08321 0.08381 0.08385 0.08394 0.08410 0.08477 0.08511 0.08801 0.09022 0.09573 0.11820 0.12067 0.12174 0.12187 0.12214 0.12240 0.12252 0.12258 0.12268 0.12535 0.12744 0.13503 0.15430 0.15591 0.15917 0.16000 0.16008 0.16027 0.16082 0.16723 0.20372 0.21380 0.21716 0.21902 0.21907 0.21908 0.21960 0.22555 0.23497 0.24869 0.26784 0.27640 0.27764 0.28065 0.28577 0.28786 0.28932 0.28943 0.28970 0.28996 0.29174 0.29208 0.29323 0.29751 0.30456 0.30695 0.31713 0.31849 0.31954 0.31977 0.31997 0.32057 0.32143 0.32179 0.32190 0.32230 0.32443 0.32588 0.32640 0.32677 0.32706 0.32740 0.32754 0.32800 0.32831 0.32834 0.32845 0.32848 0.32853 0.32871 0.32881 0.32893 0.32895 0.32945 0.33033 0.33740 0.33909 0.33971 0.34081 0.34120 0.34620 RFO step: Lambda=-2.44628989D-08. 1 2 0.00091162 0.00000043 0.00000023 0.00000000 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 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 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 2.92930 2.92825 2.93407 2.92735 2.90267 2.08237 2.08875 2.90728 2.08845 2.08198 2.90233 2.08907 2.08539 2.89750 2.07919 2.08366 2.92011 2.09049 2.08906 2.91901 2.08919 2.08966 2.09410 2.08498 2.93337 2.09074 2.09122 2.92131 2.09654 2.09658 2.08363 2.08425 2.08689 2.92055 2.09694 2.09727 2.92054 2.09741 2.09751 2.92029 2.09769 2.09790 2.92124 2.09783 2.09792 2.91709 2.09602 2.09620 2.09056 2.08809 2.09052 1.89434 1.86793 1.94727 1.90696 1.90858 1.93769 1.98115 1.86765 1.84032 1.95950 1.92280 1.88615 1.97954 1.84453 1.86775 1.92601 1.94716 1.89391 2.03605 1.84066 1.85099 1.92143 1.92775 1.87895 2.01262 1.85976 1.84628 1.92522 1.93494 1.87831 1.94366 1.93893 1.86873 1.93222 1.92756 1.84949 1.95255 1.86532 1.93670 1.92697 1.93079 1.84758 1.93115 1.91115 1.92328 1.91317 1.92140 1.86244 1.91654 1.94207 1.94203 1.89380 1.89176 1.87605 1.96375 1.91365 1.91286 1.90489 1.90571 1.86006 1.97462 1.97369 1.87882 1.90123 1.86654 1.86233 1.96819 1.91064 1.91132 1.90647 1.90594 1.85803 1.97388 1.90938 1.90969 1.90584 1.90551 1.85582 1.97446 1.90930 1.90922 1.90598 1.90574 1.85534 1.97605 1.90964 1.90974 1.90506 1.90486 1.85455 1.97034 1.90629 1.90609 1.91153 1.91111 1.85489 1.93905 1.94453 1.93858 1.87999 1.87872 1.88012 0.94805 3.11962 -1.15824 3.00422 -1.10739 0.89794 -1.15609 1.01549 3.02081 -0.93553 1.17662 -3.09038 -2.96670 -0.85455 1.16164 1.19242 -2.97863 -0.96244 3.11266 -1.03209 0.95794 -1.12263 1.01581 3.00584 0.98377 3.12220 -1.17095 -1.10937 1.03321 3.02887 3.07803 -1.06257 0.93309 0.97259 3.11518 -1.17235 -0.97911 1.18346 -3.08789 -3.10013 -0.93756 1.07427 1.08001 -3.04061 -1.02877 0.96086 3.07199 -1.20471 -1.10476 1.00637 3.01285 3.07157 -1.10049 0.90599 3.13474 1.03769 -1.05398 1.03890 -1.05814 3.13337 -1.03378 -3.13082 1.06069 -1.09373 1.07831 3.13101 3.08213 -1.02901 1.02369 1.00332 -3.10782 -1.05512 0.94518 -1.16551 3.07420 -1.22119 2.95132 0.90784 3.01910 0.90842 -1.13505 -0.93889 1.17059 -3.06903 -3.01388 -0.90439 1.13917 1.22998 -2.94372 -0.90015 -3.13402 -1.01067 1.02532 -1.00790 1.11545 -3.13174 1.02436 -3.13547 -1.09948 -3.13024 1.02671 -1.00421 1.02461 -1.10162 -3.13254 -1.00234 -3.12857 1.12369 -3.13647 1.01834 -1.00829 -1.00789 -3.13626 1.12029 1.01764 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0.00001 -0.00006 -0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00030 -0.00021 -0.00027 -0.00040 -0.00031 -0.00037 -0.00048 -0.00038 -0.00045 0.00022 0.00023 0.00019 0.00036 0.00037 0.00032 0.00038 0.00039 0.00034 -0.00009 -0.00003 -0.00006 -0.00011 -0.00005 -0.00008 -0.00007 0.00000 -0.00004 -0.00002 -0.00005 -0.00004 -0.00019 -0.00022 -0.00021 -0.00015 -0.00018 -0.00017 0.00018 0.00022 0.00019 0.00009 0.00013 0.00011 0.00016 0.00020 0.00017 -0.00003 -0.00007 -0.00010 -0.00007 -0.00011 -0.00014 -0.00001 -0.00004 -0.00008 0.00055 0.00051 0.00046 0.00047 0.00042 0.00038 0.00050 0.00045 0.00041 0.00094 0.00097 0.00098 0.00086 0.00089 0.00090 0.00100 0.00103 0.00105 0.00004 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00005 0.00003 0.00006 -0.00011 -0.00010 -0.00011 -0.00007 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 0.00009 0.00013 0.00016 0.00017 0.00021 0.00024 0.00017 0.00021 0.00024 0.00048 0.00044 0.00042 0.00043 0.00039 0.00037 0.00037 0.00033 0.00030 -0.00009 -0.00004 -0.00008 -0.00005 0.00000 -0.00004 -0.00005 0.00001 -0.00003 0.00032 0.00028 0.00026 0.00025 0.00022 0.00020 0.00030 0.00026 0.00025 -0.00011 -0.00007 -0.00010 -0.00008 -0.00004 -0.00007 -0.00006 -0.00002 -0.00005 0.00020 0.00018 0.00017 0.00016 0.00014 0.00012 0.00019 0.00017 0.00015 -0.00026 -0.00025 -0.00022 -0.00023 -0.00023 -0.00020 -0.00023 -0.00023 -0.00020 2.92930 2.92829 2.93411 2.92730 2.90264 2.08237 2.08875 2.90722 2.08846 2.08197 2.90227 2.08908 2.08539 2.89745 2.07917 2.08365 2.92009 2.09049 2.08905 2.91900 2.08918 2.08966 2.09412 2.08498 2.93333 2.09076 2.09122 2.92125 2.09655 2.09658 2.08364 2.08426 2.08690 2.92052 2.09695 2.09727 2.92049 2.09742 2.09752 2.92025 2.09770 2.09791 2.92120 2.09784 2.09794 2.91706 2.09603 2.09621 2.09057 2.08809 2.09054 1.89441 1.86781 1.94732 1.90691 1.90865 1.93766 1.98124 1.86764 1.84028 1.95953 1.92276 1.88611 1.97960 1.84454 1.86773 1.92599 1.94717 1.89387 2.03603 1.84073 1.85095 1.92145 1.92776 1.87891 2.01260 1.85988 1.84634 1.92513 1.93492 1.87825 1.94367 1.93894 1.86875 1.93223 1.92753 1.84945 1.95252 1.86531 1.93674 1.92696 1.93084 1.84754 1.93116 1.91115 1.92327 1.91318 1.92140 1.86242 1.91655 1.94213 1.94199 1.89380 1.89171 1.87607 1.96367 1.91371 1.91281 1.90493 1.90573 1.86008 1.97465 1.97366 1.87879 1.90126 1.86651 1.86237 1.96816 1.91067 1.91132 1.90650 1.90590 1.85803 1.97381 1.90937 1.90973 1.90583 1.90553 1.85585 1.97443 1.90932 1.90921 1.90601 1.90572 1.85535 1.97599 1.90964 1.90976 1.90506 1.90489 1.85456 1.97032 1.90631 1.90609 1.91155 1.91110 1.85489 1.93908 1.94448 1.93858 1.88000 1.87873 1.88012 0.94775 3.11941 -1.15851 3.00382 -1.10769 0.89757 -1.15657 1.01510 3.02036 -0.93531 1.17685 -3.09019 -2.96634 -0.85419 1.16196 1.19279 -2.97824 -0.96210 3.11257 -1.03212 0.95788 -1.12274 1.01576 3.00576 0.98370 3.12220 -1.17099 -1.10940 1.03316 3.02883 3.07784 -1.06279 0.93288 0.97243 3.11499 -1.17252 -0.97893 1.18368 -3.08770 -3.10004 -0.93743 1.07438 1.08017 -3.04041 -1.02860 0.96083 3.07193 -1.20481 -1.10483 1.00626 3.01271 3.07156 -1.10053 0.90592 3.13529 1.03820 -1.05352 1.03936 -1.05772 3.13375 -1.03328 -3.13037 1.06110 -1.09279 1.07928 3.13200 3.08299 -1.02813 1.02459 1.00432 -3.10679 -1.05408 0.94521 -1.16549 3.07424 -1.22119 2.95130 0.90784 3.01916 0.90846 -1.13500 -0.93900 1.17050 -3.06914 -3.01395 -0.90445 1.13910 1.22994 -2.94375 -0.90019 -3.13394 -1.01055 1.02548 -1.00773 1.11566 -3.13150 1.02453 -3.13526 -1.09924 -3.12976 1.02715 -1.00380 1.02504 -1.10123 -3.13217 -1.00197 -3.12825 1.12399 -3.13656 1.01831 -1.00837 -1.00794 -3.13626 1.12025 1.01760 -1.11072 -3.13740 -3.13696 1.01728 -1.00847 -1.00667 -3.13561 1.12182 1.01568 -1.11326 -3.13902 -3.14132 1.01286 -1.01244 -1.01053 -3.13953 1.11835 1.01142 -1.11758 3.14030 3.14061 1.00953 -1.01225 -1.01101 3.14110 1.11932 1.00900 -1.12207 3.13934 -1.05048 3.13641 1.04028 1.07765 -1.01866 -3.11478 3.10519 1.00889 -1.08724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.005322 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.402224e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 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 2 3 4 5 6 18 19 7 20 21 9 22 23 11 24 25 8 26 27 8 28 29 30 31 10 32 33 12 34 35 36 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 49 50 51 1.5501 1.5496 1.5526 1.5491 1.536 1.1019 1.1053 1.5385 1.1052 1.1017 1.5358 1.1055 1.1035 1.5333 1.1003 1.1026 1.5453 1.1062 1.1055 1.5447 1.1056 1.1058 1.1082 1.1033 1.5523 1.1064 1.1066 1.5459 1.1094 1.1095 1.1026 1.1029 1.1043 1.5455 1.1097 1.1098 1.5455 1.1099 1.11 1.5453 1.1101 1.1102 1.5459 1.1101 1.1102 1.5437 1.1092 1.1093 1.1063 1.105 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 1 1 1 9 9 22 1 1 1 11 11 24 2 2 2 8 8 26 3 3 3 8 8 28 6 6 6 7 7 30 4 4 4 10 10 32 9 9 9 12 12 34 5 5 5 36 36 37 10 10 10 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 16 16 45 15 15 15 17 17 47 16 16 16 49 49 50 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 108.5376 107.0244 111.5704 109.261 109.3533 111.0214 113.5117 107.0082 105.4425 112.2712 110.1684 108.0683 113.4192 105.6835 107.0144 110.3525 111.5641 108.5131 116.6568 105.4623 106.0537 110.0901 110.4519 107.6559 115.3144 106.5565 105.7839 110.307 110.8637 107.6194 111.3635 111.0922 107.0702 110.7078 110.441 105.9679 111.8727 106.8749 110.9647 110.4072 110.6263 105.8587 110.6465 109.5011 110.1959 109.6164 110.088 106.7099 109.8099 111.2722 111.2702 108.5068 108.3899 107.4895 112.5147 109.6443 109.599 109.1419 109.189 106.5735 113.1375 113.0841 107.6482 108.9326 106.9451 106.7037 112.7688 109.4716 109.5106 109.2327 109.202 106.457 113.0948 109.3992 109.4174 109.1964 109.1774 106.3308 113.1284 109.395 109.3903 109.2045 109.1911 106.303 113.2191 109.4146 109.4198 109.1517 109.1406 106.2577 112.8924 109.2223 109.2108 109.5228 109.4986 106.2775 111.0992 111.4131 111.0726 107.7155 107.6425 107.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 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 17 17 17 17 17 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 11 24 25 11 24 25 11 24 25 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 10 32 33 10 32 33 10 32 33 36 37 38 36 37 38 36 37 38 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 34 35 12 34 35 12 34 35 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 49 50 51 49 50 51 49 50 54.3191 178.7413 -66.362 172.1292 -63.4486 51.4481 -66.2391 58.183 173.0797 -53.6017 67.4151 -177.0657 -169.9791 -48.9624 66.5568 68.3205 -170.6628 -55.1436 178.3423 -59.1342 54.886 -64.3218 58.2017 172.2219 56.3656 178.8891 -67.0907 -63.5625 59.1988 173.5414 176.3581 -60.8806 53.462 55.7253 178.4865 -67.1708 -56.0987 67.8073 -176.9229 -177.6244 -53.7185 61.5513 61.88 -174.214 -58.9442 55.0534 176.0122 -69.0247 -63.2981 57.6606 172.6237 175.9878 -63.0534 51.9097 179.6072 59.4554 -60.3885 59.5245 -60.6272 179.5289 -59.2311 -179.3829 60.7732 -62.666 61.7828 179.3939 176.593 -58.9582 58.6529 57.4861 -178.0651 -60.454 54.1545 -66.7786 176.1388 -69.9689 169.0979 52.0153 172.9819 52.0488 -65.0338 -53.7946 67.07 -175.8422 -172.6827 -51.818 65.2698 70.4728 -168.6626 -51.5748 -179.5663 -57.9073 58.7465 -57.7482 63.9108 -179.4354 58.6917 -179.6492 -62.9954 -179.3498 58.8262 -57.5371 58.706 -63.118 -179.4813 -57.4298 -179.2539 64.3828 -179.7065 58.3466 -57.7709 -57.7476 -179.6945 64.188 58.3067 -63.6401 -179.7577 -179.7529 58.2699 -57.7964 -57.6924 -179.6696 64.2641 58.1771 -63.8001 -179.8665 -179.9781 58.0365 -58.0032 -57.8943 -179.8797 64.0806 57.9539 -64.0314 179.9288 179.9318 57.8315 -58.0071 -57.936 179.9637 64.1251 57.8009 -64.2994 179.862 -60.1731 179.7172 59.6163 61.7582 -58.3515 -178.4524 177.9277 57.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3968790 0.1021374 0.0998968 -10.04088 -10.04078 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0.14930 -0.19850 0.31011 0.03191 0.38172 0.25309 -0.28171 0.43791 0.48160 -0.64972 1.25155 0.02495 0.80728 -0.56854 0.77009 -0.00464 -0.01876 0.09567 -0.14627 0.47405 -0.70775 -0.41638 0.37574 -0.39693 -0.22777 0.03027 0.03107 0.25344 -0.30265 0.24365 0.11781 0.01536 0.18679 -0.06933 0.04658 0.05051 -0.06275 0.02570 -0.24679 -0.31166 0.08026 0.01821 0.03753 -0.36506 0.06779 -0.09435 -0.01001 -0.12780 -0.16357 0.15278 0.57383 0.16936 0.08406 0.42122 -0.51338 -0.52805 -0.36130 0.55654 0.16299 0.19292 -0.18496 -0.40886 -0.05675 -0.30817 -0.05130 -0.00999 0.06857 0.07975 0.07017 -0.04441 0.32066 -0.13799 -0.40092 0.34713 -0.73218 -0.33143 -0.11444 -0.01051 -0.03449 -0.42202 -0.76492 0.44055 -0.29867 -0.16550 -0.37574 0.25381 0.69243 -0.20102 -0.43665 0.10697 -0.00247 -0.51652 0.05989 0.25636 -1.39652 -0.17218 -1.00477 -0.54536 0.01106 -0.29661 0.63084 0.85665 0.33233 -0.19566 -0.20016 -0.09352 -0.08343 0.00947 -0.26095 -0.15041 -0.38409 0.20719 -0.12998 0.05322 0.08870 -0.12574 -0.11759 -0.00752 -0.00952 -0.00534 -0.01982 0.00072 0.02996 -0.01453 -0.03618 0.00631 0.03052 0.04153 0.01241 0.06851 0.07308 0.07911 -0.06535 -0.02280 -0.00057 1 N 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 H 1S 2S 19 H 1S 2S 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 1 -12.9396 -0.5246 -0.0282 12.9503 -42.7014 -96.9085 -100.9452 0.0708 -0.3374 1.2078 37.4836 -16.7235 -20.7602 0.0708 -0.3374 1.2078 -262.2865 -0.3131 1.3962 -47.1290 11.1444 2.5401 -39.5574 -2.2526 -4.6850 -0.2988 -11895.5026 -735.3016 -484.3518 -57.4325 -125.4250 -10.5923 -10.5194 -35.4958 1.9278 -2230.8203 -2238.3662 -196.9254 -5.7621 9.7395 12.2949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3803434 0.0988554 0.0967657 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= 223 223 223 223 223 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 11598 LenP2D= 35972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.19D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 224 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -683.204142342207 -683.327205028107 -0.123062685899 -683.646044245755 -0.318839217648 -683.654968162802 -0.008923917047 -683.661768327968 -0.006800165166 -683.661857044161 -0.000088716193 -683.661868865512 -0.000011821351 -683.661755234616 0.000113630896 -683.661756928981 -0.000001694365 -683.661756868749 0.000000060232 -683.661756999730 -0.000000130981 -683.661757000230 -0.000000000499 -683.661757000321 -0.000000000091 -683.661757000331 -0.000000000010 -683.661757000 14 6.799879099404e+02 -4.066838612464e+03 1.452829003831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 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. -5.09084506e+00 -2.06379334e-01 -1.10981010e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001850925 0.002557643 0.006657987 -0.008783750 -0.007860305 0.012458355 0.004820896 0.016630166 -0.003896489 0.009838744 -0.004621010 0.005720290 -0.005296974 0.001387143 -0.017395018 -0.009850111 -0.006505241 0.002754784 -0.003071918 0.008240325 -0.008108433 -0.013673506 0.007211903 0.000580157 -0.002663469 0.000467836 -0.001874742 -0.000647832 0.000322746 -0.001580723 0.001688595 -0.013114179 -0.002452812 0.000812425 -0.001259490 0.004165497 -0.000002926 0.001484727 -0.004845245 0.000722826 -0.001568063 0.005276522 0.001178254 0.001623530 -0.005230949 0.000984154 0.000113402 0.000042705 0.007034972 0.000945884 -0.002339886 0.003613168 0.008208903 -0.002856529 0.003183778 -0.000534874 -0.007991719 -0.001138731 -0.007951853 -0.002369238 -0.004954599 -0.006371210 0.004819659 -0.004866610 -0.001226170 -0.006878386 -0.004197619 0.006946060 -0.003588557 0.010048969 -0.000594622 0.006661217 -0.005192339 0.000526465 0.008243056 0.001046212 0.000953540 0.001177496 0.005504504 0.000524879 -0.001805118 0.003145208 -0.004827842 0.001897274 0.000813499 0.000361065 0.001755826 0.002491713 -0.001342402 0.000025895 0.003967826 -0.001329559 0.000778121 0.001500898 -0.001248813 0.002425501 0.001259729 -0.000495163 0.002627249 -0.000514650 0.001307053 -0.000253578 -0.000350148 -0.001003350 -0.000911113 0.002762990 0.000715418 0.000973317 -0.002430731 -0.000572608 0.001413912 -0.000676196 0.003441409 -0.000746030 -0.000484422 0.001405846 0.000905154 -0.000374401 -0.001696237 -0.000154217 -0.000294233 -0.001545052 -0.000817232 -0.000389058 0.001716256 0.000253740 -0.000206472 0.001714048 0.000718314 -0.000106739 -0.001835731 -0.000473676 -0.000113596 -0.001938822 -0.000702506 -0.000214717 0.001984761 0.000584088 -0.000974192 0.000960224 0.000519945 -0.000879213 -0.001147051 -0.000210453 -0.000689576 0.004156275 0.005183518 0.005154992 0.001087161 -0.002923917 -0.000386551 -0.006405020 0.001786987 0.017395018 0.004474367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.668702737980 -683.668708705263 -0.000005967283 -683.668708675681 0.000000029582 -683.668708727481 -0.000000051800 -683.668708728973 -0.000000001492 -683.668708729126 -0.000000000153 -683.668708729134 -0.000000000008 -683.668708729 7 6.797542427515e+02 -4.041992280645e+03 1.440588122891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.261389 -10.094726 -10.093373 -10.093344 -10.090023 -10.041920 -10.041670 -10.035442 -10.033998 -10.030107 -10.007516 -9.984317 -9.967407 -9.955089 -9.945479 -9.941143 -9.927229 -1.062482 -0.884505 -0.859585 -0.849932 -0.840076 -0.803547 -0.774913 -0.752909 -0.747191 -0.727809 -0.710469 -0.686366 -0.657429 -0.647947 -0.630692 -0.615727 -0.597720 -0.591817 -0.580188 -0.574807 -0.568277 -0.553384 -0.534801 -0.534083 -0.520890 -0.507570 -0.506733 -0.500398 -0.490158 -0.483348 -0.477137 -0.473856 -0.465410 -0.461223 -0.457454 -0.452991 -0.441390 -0.430359 -0.427963 -0.425480 -0.422611 -0.420951 -0.399335 -0.395726 -0.391519 -0.372560 -0.364204 -0.348658 -0.339463 -0.329836 -0.328822 -0.110830 -0.081971 -0.074244 -0.066425 -0.063208 -0.062311 -0.048829 -0.046584 -0.028400 -0.027547 -0.021060 -0.014045 -0.005788 -0.002636 0.005688 0.009549 0.014722 0.023237 0.028452 0.031231 0.036408 0.036865 0.040489 0.045100 0.052661 0.057571 0.059677 0.060702 0.066588 0.073208 0.076294 0.079332 0.083280 0.088541 0.090025 0.095662 0.096487 0.099296 0.103328 0.110913 0.113218 0.119266 0.120148 0.124760 0.131909 0.135878 0.139005 0.143374 0.145421 0.149125 0.162150 0.164058 0.169623 0.172393 0.178588 0.186058 0.188774 0.195049 0.199681 0.204569 0.208831 0.211779 0.221328 0.226990 0.229912 0.236973 0.238715 0.249321 0.253868 0.265034 0.265680 0.283037 0.287036 0.291413 0.294742 0.304782 0.311246 0.317794 0.322945 0.337719 0.342582 0.363385 0.367803 0.371251 0.379619 0.381325 0.397041 0.410333 0.418984 0.434023 0.445396 0.451443 0.459174 0.469640 0.480161 0.496334 0.524136 0.539517 0.626107 0.638496 0.682073 0.718816 0.729635 0.751495 0.766117 0.785765 0.792292 0.806920 0.822546 0.839671 0.851444 0.860956 0.863736 0.867412 0.884018 0.887822 0.896428 0.902168 0.924269 0.938836 0.941217 0.944914 0.968474 0.971913 0.973715 0.980673 0.997592 1.000615 1.025640 1.027297 1.036663 1.045196 1.049680 1.050645 1.062009 1.074026 1.087593 1.091492 1.099859 1.106177 1.127327 1.131292 1.147181 1.162565 1.211941 1.225748 1.245804 1.262216 1.298339 1.298622 1.344483 1.444781 1.495220 22.309681 22.397364 22.400162 22.426568 22.448246 22.468845 22.486709 22.493819 22.517310 22.521741 22.533594 22.549240 22.569047 22.591364 22.611867 22.621195 31.335158 22.049742 15.957654 15.956978 15.957349 15.957044 15.957105 15.957115 15.956196 15.956931 15.958037 15.957912 15.957966 15.958026 15.958101 15.958288 15.958863 15.957633 1.739398 1.356381 1.398016 1.431472 1.410973 1.375572 1.378484 1.437718 1.370839 1.402977 1.423880 1.441471 1.372421 1.255134 1.196742 1.220903 1.235304 1.288443 1.092004 1.085166 1.234379 1.030373 1.121656 1.039454 1.177920 1.093931 1.058608 1.091316 1.220588 1.261621 0.994974 1.189395 1.099228 1.158608 1.182396 1.001238 1.168923 1.237739 1.260421 1.179146 1.133127 1.158326 1.038343 1.313101 1.205640 1.051507 1.172124 1.053806 1.204972 1.028667 1.431359 1.928976 1.278209 1.573347 1.487372 1.714982 1.365427 1.290405 1.352567 1.065663 1.255598 0.927899 1.104696 1.182406 1.180437 1.155253 1.046106 1.323979 1.172629 1.097069 1.367807 1.121110 1.091693 1.185754 1.215980 1.138061 1.226734 1.349728 1.165144 1.236998 1.327224 1.254621 1.213469 1.364184 1.102664 1.185002 1.334825 1.331960 1.246619 1.235975 1.245045 1.244616 1.207612 1.335228 1.211339 1.066353 1.119656 1.246462 1.356182 1.399433 1.375970 1.510737 1.461936 1.526392 1.556554 1.595310 1.369683 1.498606 1.615510 1.568059 1.548556 1.559075 1.606026 1.494998 1.270383 1.494074 1.575962 1.382408 1.553631 1.368420 1.648999 1.757163 1.697020 2.195530 1.646279 1.739471 1.829363 1.975621 1.819880 1.795392 2.064721 2.167130 2.363093 1.860088 2.191618 1.836175 1.860540 1.980136 2.153721 2.413367 2.675379 2.403303 1.352671 1.618724 1.341888 2.073066 1.618445 1.833941 1.753016 2.173340 2.116992 2.502635 2.850072 2.701472 2.757312 2.606772 2.842029 2.988541 3.016751 2.997137 3.069755 2.971694 3.004924 3.107195 2.716209 2.978553 3.081739 3.049370 2.969110 2.633986 2.628237 3.007853 3.071041 2.689436 2.623906 2.646487 2.581482 2.620735 2.688982 2.645086 2.626166 2.570132 2.626929 2.776068 2.730219 2.598776 2.640459 2.566432 2.587612 2.576261 2.681043 2.733105 2.656542 2.692506 2.670205 2.740772 2.843056 2.850983 2.797047 2.853203 2.801509 2.929235 3.107828 3.819126 57.401888 57.414757 57.413898 57.412380 57.412202 57.401886 57.409258 57.385655 57.394800 57.401574 57.371699 57.397154 57.388709 57.384808 57.378858 57.370564 80.068519 6.797542427515D+02 PT3159.300S 2017-11-19T10:59:33.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 N 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 H 1S|2S|19 H 1S|2S|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 1.15948 0.83077 0.82856 0.80099 0.99863 0.99511 0.99252 0.17548 0.14437 0.13983 1.17436 0.81409 0.73272 0.64557 0.82280 0.95442 0.83663 0.03675 0.22301 0.11472 1.17436 0.81410 0.73362 0.64318 0.94375 0.71480 0.95606 0.11249 0.03062 0.22006 1.17439 0.81404 0.73357 0.66043 0.75079 0.96296 0.89326 -0.00902 0.25285 0.12922 1.17434 0.81415 0.73354 0.63397 0.97504 0.86743 0.77648 0.20323 0.04239 0.08469 1.17423 0.81424 0.71898 0.64593 0.85914 0.89234 0.92861 0.09439 0.09585 0.22848 1.17423 0.81424 0.71862 0.64874 0.83973 0.93471 0.90621 0.03808 0.23843 0.15073 1.17425 0.81430 0.72126 0.62254 0.90770 0.86491 0.90189 0.16859 0.07345 0.15225 1.17425 0.81416 0.72083 0.63821 0.85990 0.92595 0.88962 0.05181 0.20633 0.13784 1.17428 0.81419 0.72194 0.63702 0.85081 0.92264 0.88979 0.04117 0.19803 0.13875 1.17415 0.81436 0.72060 0.71236 0.94242 0.85484 0.94559 0.21131 0.10057 0.24049 1.17428 0.81420 0.72352 0.62039 0.86335 0.91640 0.88271 0.05447 0.20642 0.14249 1.17428 0.81420 0.72363 0.61754 0.86179 0.91574 0.88535 0.04888 0.20803 0.14519 1.17429 0.81421 0.72392 0.61488 0.86635 0.91361 0.88264 0.04836 0.20132 0.14440 1.17429 0.81422 0.72504 0.60833 0.86357 0.91359 0.88350 0.04019 0.19648 0.14149 1.17428 0.81427 0.72453 0.60151 0.86119 0.91478 0.88550 0.04605 0.19204 0.14521 1.17422 0.81434 0.72597 0.67541 0.88854 0.92260 0.90970 0.16173 0.22717 0.20463 0.50756 0.23012 0.50637 0.23107 0.50673 0.23034 0.50759 0.22976 0.50671 0.22677 0.50723 0.22748 0.50666 0.23614 0.50669 0.22739 0.51239 0.25352 0.50475 0.23626 0.50460 0.23707 0.51254 0.24965 0.51042 0.27017 0.50909 0.23322 0.51405 0.25054 0.51336 0.25981 0.51265 0.27725 0.51278 0.27805 0.51112 0.24105 0.51144 0.24739 0.50201 0.22784 0.51415 0.27927 0.51417 0.27944 0.51445 0.28108 0.51441 0.28079 0.51466 0.28624 0.51467 0.28635 0.51459 0.29036 0.51458 0.29026 0.51468 0.28709 0.51469 0.28715 0.51470 0.27090 0.51445 0.25951 0.51470 0.27093 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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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 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 1 N 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 H 1S|2S|19 H 1S|2S|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 1.15952 0.83074 0.82828 0.81135 0.99000 0.98954 0.98808 0.18554 0.15779 0.15194 1.17438 0.81405 0.73606 0.64241 0.83817 0.95790 0.81505 0.04497 0.21528 0.10128 1.17438 0.81407 0.73692 0.64045 0.94025 0.71155 0.95924 0.10737 0.03829 0.22298 1.17440 0.81402 0.73633 0.65394 0.74546 0.96925 0.89082 -0.00776 0.24510 0.12558 1.17436 0.81412 0.73628 0.63365 0.97812 0.86378 0.77486 0.18921 0.05001 0.09027 1.17424 0.81424 0.72005 0.64801 0.85052 0.89061 0.93511 0.08257 0.09702 0.23230 1.17424 0.81424 0.71999 0.64870 0.83315 0.93710 0.90588 0.03959 0.22905 0.14656 1.17427 0.81430 0.72202 0.63092 0.91322 0.85954 0.89346 0.17856 0.07705 0.13643 1.17426 0.81418 0.72088 0.64539 0.85135 0.93000 0.88974 0.05333 0.20429 0.13612 1.17430 0.81420 0.72204 0.64084 0.84339 0.92261 0.88611 0.03951 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-13.1778 -0.4578 -0.1577 13.1867 -39.8458 -96.9604 -101.1815 -0.1520 -0.2828 1.4972 39.4834 -17.6311 -21.8523 -0.1520 -0.2828 1.4972 -267.1685 -0.4423 1.4998 -47.4264 13.0099 2.7709 -41.6892 -2.4562 -4.6657 -0.3582 -12167.6930 -738.0958 -496.6740 -45.9324 -148.0053 8.3501 -18.7516 -49.0721 -6.0221 -2300.8284 -2316.3176 -197.4529 -3.6557 6.3995 19.8497 0 -683.6687087 4.146E-9 9.656E-6 29.3549691,-13.1083242,-16.246645,-0.1129986,-0.2102423,1.1131532 C01 [X(C16H34N1)] -5.2978544 -0.1582068 -0.0423407 @ -0.000007083 -0.000023805 -0.000031522 -0.000005062 -0.000017106 -0.000011963 -0.000012698 0.000010331 0.000008864 0.000018975 -0.000005712 -0.000002865 0.000005539 0.000012483 0.000012405 0.000003726 -0.000002537 0.000007824 0.000004209 0.000004265 0.000018420 0.000002763 -0.000008703 0.000010500 -0.000009098 -0.000001695 0.000004770 0.000007431 -0.000004908 0.000000142 -0.000003466 0.000018738 -0.000015254 -0.000003941 0.000003272 -0.000000673 0.000006567 -0.000007091 -0.000001900 -0.000001862 0.000005311 0.000003550 -0.000000074 -0.000005241 -0.000002920 -0.000002811 0.000005567 0.000005424 -0.000012048 -0.000000448 -0.000002389 -0.000000292 -0.000014040 -0.000007639 -0.000002249 -0.000018403 0.000004643 -0.000001107 0.000001390 0.000015265 -0.000002000 0.000009662 0.000013199 0.000005763 -0.000013291 0.000011001 -0.000000836 -0.000012303 -0.000009989 0.000005350 -0.000002389 -0.000010500 -0.000005562 0.000011119 -0.000013566 0.000000318 -0.000000638 -0.000000126 -0.000002789 -0.000011899 -0.000004451 -0.000001730 0.000005652 0.000025083 -0.000000456 0.000018399 0.000010258 0.000002107 -0.000012586 0.000020005 0.000001864 -0.000004507 0.000012097 0.000005288 0.000009632 0.000007168 -0.000000811 0.000005973 -0.000002186 0.000000410 -0.000010535 0.000007702 -0.000002706 -0.000006177 -0.000012848 0.000002879 0.000005013 -0.000014106 -0.000001967 0.000005223 -0.000029790 0.000010191 0.000018495 -0.000031258 -0.000000828 0.000009588 0.000008907 0.000000012 0.000009788 -0.000004496 0.000000316 -0.000007398 -0.000010761 0.000000056 -0.000006609 0.000008726 -0.000001915 0.000011167 0.000008998 -0.000000599 0.000009948 -0.000006350 0.000000602 -0.000006565 -0.000009092 0.000000129 -0.000005782 0.000009710 -0.000001072 0.000011765 0.000010621 0.000001414 0.000012463 -0.000006910 0.000002355 -0.000004811 0.000008743 -0.000002251 0.000005510 -0.000003110 -0.000000948 -0.000005576 -0.000007362 206.1778999999999 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211630 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H34N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1778999999999 1 1 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22319.inp" -scrdir="/scratch/" chk=000211630-Freq.chk nprocshared=4 mem=3GB #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 000211630 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000469 0.000112 0.080529 0.024291 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.557322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.9811835492 238 544 238 68 68 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 51 51 51 1.00e+00 60 F C16H34N(1+) 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 0 206.1778999999999 AuxInfo=1/0/N:17,11,16,5,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(12,13)(15,16)/CRV:17.4/rA:51N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3803434 0.0988554 0.0967657 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= 14535 NPrTT= 70584 LenC2= 11598 LenP2D= 35972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.19D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -683.223486814992 -683.339210607194 -0.115723792203 -683.648990901903 -0.309780294709 -683.660968419334 -0.011977517431 -683.668452942235 -0.007484522901 -683.668556239705 -0.000103297471 -683.668568699064 -0.000012459358 -683.668445722804 0.000122976260 -683.668447298515 -0.000001575711 -683.668447244612 0.000000053903 -683.668447390611 -0.000000145998 -683.668447391445 -0.000000000834 -683.668447391627 -0.000000000182 -683.668447391652 -0.000000000025 -683.668447392 14 6.797552706798e+02 -4.041993257083e+03 1.440588355462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191848 IEndB= 191848 NGot= 402653184 MDV= 402534859 LenX= 402534859 LenY= 402477774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.51D+02 1.66D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 7.06D+00 3.09D-01. 153 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.29D-02 9.36D-03. 152 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.15D-06 9.10D-05. 47 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.99D-11 4.94D-07. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.00D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 661 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.190 -3.099 156.137 1.144 0.642 150.053 274.232 -0.755 263.207 0.419 -1.641 258.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4573.300S 2017-11-19T11:18:47.000+01:00 -14.26140 -10.09471 -10.09336 -10.09334 -10.09003 -10.04190 -10.04166 -10.03543 -10.03399 -10.03010 -10.00751 -9.98431 -9.96740 -9.95508 -9.94547 -9.94114 -9.92723 -1.06249 -0.88449 -0.85958 -0.84994 -0.84007 -0.80354 -0.77491 -0.75291 -0.74719 -0.72781 -0.71047 -0.68636 -0.65743 -0.64795 -0.63068 -0.61572 -0.59772 -0.59182 -0.58018 -0.57480 -0.56828 -0.55338 -0.53480 -0.53408 -0.52089 -0.50757 -0.50672 -0.50040 -0.49016 -0.48335 -0.47713 -0.47385 -0.46541 -0.46123 -0.45745 -0.45299 -0.44139 -0.43035 -0.42796 -0.42548 -0.42261 -0.42095 -0.39933 -0.39572 -0.39152 -0.37256 -0.36420 -0.34866 -0.33946 -0.32984 -0.32882 -0.11081 -0.08197 -0.07425 -0.06642 -0.06321 -0.06232 -0.04883 -0.04658 -0.02838 -0.02754 -0.02105 -0.01403 -0.00579 -0.00261 0.00569 0.00955 0.01472 0.02323 0.02845 0.03124 0.03641 0.03686 0.04049 0.04510 0.05266 0.05759 0.05968 0.06071 0.06658 0.07321 0.07630 0.07933 0.08327 0.08853 0.09003 0.09567 0.09649 0.09929 0.10333 0.11092 0.11322 0.11927 0.12015 0.12477 0.13192 0.13589 0.13901 0.14337 0.14543 0.14913 0.16215 0.16406 0.16963 0.17240 0.17859 0.18605 0.18878 0.19505 0.19969 0.20458 0.20886 0.21180 0.22134 0.22700 0.22994 0.23698 0.23873 0.24931 0.25387 0.26505 0.26568 0.28306 0.28705 0.29141 0.29476 0.30480 0.31126 0.31782 0.32296 0.33772 0.34260 0.36338 0.36782 0.37126 0.37962 0.38132 0.39704 0.41033 0.41899 0.43403 0.44539 0.45144 0.45916 0.46964 0.48017 0.49634 0.52416 0.53955 0.62613 0.63850 0.68208 0.71883 0.72964 0.75151 0.76611 0.78576 0.79232 0.80693 0.82255 0.83968 0.85145 0.86096 0.86371 0.86742 0.88403 0.88783 0.89644 0.90218 0.92428 0.93884 0.94123 0.94493 0.96847 0.97192 0.97372 0.98067 0.99760 1.00062 1.02564 1.02730 1.03666 1.04520 1.04968 1.05065 1.06202 1.07404 1.08759 1.09150 1.09987 1.10618 1.12733 1.13129 1.14719 1.16258 1.21196 1.22575 1.24582 1.26221 1.29835 1.29862 1.34448 1.44478 1.49522 22.30969 22.39737 22.40018 22.42658 22.44826 22.46885 22.48672 22.49383 22.51732 22.52176 22.53360 22.54926 22.56906 22.59138 22.61188 22.62121 31.33515 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.092978 -0.339300 -0.345544 -0.347450 -0.303952 -0.444554 -0.448398 -0.399741 -0.419279 -0.377381 -0.698849 -0.389897 -0.384122 -0.375138 -0.353769 -0.356328 -0.690563 0.261241 0.253602 0.258279 0.262568 0.258414 0.263128 0.257012 0.262261 0.233312 0.257501 0.256823 0.237388 0.213751 0.260102 0.232910 0.224779 0.206830 0.206131 0.244416 0.238226 0.266881 0.202853 0.201638 0.199220 0.199560 0.194470 0.193879 0.190905 0.191004 0.196555 0.196313 0.210979 0.223523 0.210787 1.00000 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 N C C C C C C C C C C C C C C C C -0.092978 0.175544 0.175302 0.174092 0.215321 0.046258 0.045814 0.074113 0.038410 0.035580 0.050674 0.014595 0.014658 0.013210 0.028140 0.036541 -0.045274 1.00000 5.29758833e+00 1.67346140e-01 2.39708715e-02 2.24190123e+02 -3.09878307e+00 1.56136989e+02 1.14420843e+00 6.41669736e-01 1.50053249e+02 -45.6540 -12.7075 -9.4106 -0.0010 0.0010 0.0014 6.5004 9.4336 30.0454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.8069 7.1128 29.7222 44.8455 56.0749 78.4730 89.1917 95.2178 108.9169 132.3343 140.3947 151.7690 158.5135 177.7974 208.7499 232.7867 257.2953 284.8382 302.3146 320.6651 331.5721 337.0749 371.8604 410.2773 439.4967 458.6299 479.0169 487.0858 500.6653 586.1753 671.7461 720.0369 725.9744 740.9701 761.0412 772.9865 782.1603 802.6864 821.2442 849.5718 861.9899 878.8577 890.2122 900.1399 913.0951 934.1978 961.2683 985.0525 992.0695 1007.5977 1011.4342 1021.7337 1028.9958 1036.6091 1049.9414 1060.3583 1072.2812 1077.3475 1083.7470 1094.8401 1113.0775 1119.4584 1130.6822 1163.0565 1171.9698 1177.5260 1188.6289 1200.6918 1216.2008 1226.2592 1253.0568 1257.1200 1263.3057 1277.2398 1282.6761 1283.9310 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