Gaussian 09 GINC-KIMIK2077 CBGUSER 000233875 EM64L-G09RevD.01 19-Dec-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 314.1849999999998 0 1 AuxInfo=1/0/N:17,24,16,15,19,20,13,11,12,21,18,8,14,22,23,10,9,7,4,3,5,6,2,1/E:(5,6)(14,15)(21,22)/CRV:10.3,14.3,15.3,19.1,21.1,22.1/rA:51OOOO1O1O1NCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s8;s8s9;s10;s9s12;s3s8;s14;s9;s12;s15;s18;s18;s1s4;s5s7s19;s6s7s20;s21;s8;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s2;s19;s19;s20;s20;s3;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24018.inp" -scrdir="/scratch/" chk=000233875.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 000233875 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 24 24 24 9 21 10 42 14 47 21 22 23 22 23 48 10 11 14 25 11 13 16 12 26 27 28 13 17 29 30 31 15 32 18 33 34 35 36 37 38 39 40 19 20 41 22 43 44 23 45 46 24 49 50 51 1.4874 1.3693 1.4381 0.9756 1.4437 0.9764 1.2094 1.2113 1.2117 1.4257 1.4236 1.0318 1.5467 1.5332 1.5476 1.1187 1.5362 1.5329 1.5231 1.5463 1.1123 1.1111 1.1094 1.536 1.5284 1.119 1.1132 1.1073 1.5342 1.1179 1.5365 1.1088 1.1126 1.0966 1.1024 1.0952 1.0958 1.0984 1.0962 1.5376 1.5378 1.1209 1.5075 1.1116 1.1156 1.5081 1.1127 1.1122 1.4922 1.0999 1.1019 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 14 22 22 23 10 10 10 11 11 14 1 1 1 11 11 13 2 2 2 8 8 12 8 8 8 9 9 27 10 10 10 13 13 17 9 9 9 12 12 30 3 3 3 8 8 15 14 14 14 18 18 33 9 9 9 35 35 36 12 12 12 38 38 39 15 15 15 19 19 20 18 18 18 22 22 43 18 18 18 23 23 45 1 1 4 5 5 7 6 6 7 21 21 21 49 49 50 1 2 3 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 42 47 23 48 48 11 14 25 14 25 25 11 13 16 13 16 16 8 12 26 12 26 26 9 27 28 27 28 28 13 17 29 17 29 29 12 30 31 30 31 31 8 15 32 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 20 41 20 41 41 22 43 44 43 44 44 23 45 46 45 46 46 4 24 24 7 19 19 7 20 20 49 50 51 50 51 51 121.6779 111.3719 110.3225 125.538 117.1671 117.253 110.4859 109.7972 108.4436 111.4455 108.2564 108.3246 101.355 109.5443 108.0378 113.0672 111.9539 112.2051 108.4718 110.9254 102.089 111.5022 111.8085 111.6306 112.8144 109.7564 109.3776 109.8376 109.5241 105.2527 109.6505 110.4889 108.5626 110.9533 108.2624 108.8572 112.5673 109.6536 109.2283 109.5357 110.457 105.1311 110.1096 103.3409 108.1999 113.8231 109.6832 111.3948 112.7611 109.7778 108.0501 110.6 111.1386 104.1355 111.6697 111.2663 112.0527 106.747 107.5596 107.2667 111.455 111.1177 112.169 107.8151 107.311 106.7207 111.9073 110.8067 108.4562 109.6607 108.0517 107.8245 114.0649 110.5392 110.3239 108.2906 108.3952 104.7829 113.7193 110.7169 110.3508 108.6661 108.2518 104.7142 123.3346 108.8057 127.8595 118.3148 124.7217 116.9465 118.5967 124.6723 116.7118 112.6247 110.4426 110.7138 107.7531 108.1936 106.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 42 42 42 47 47 47 23 23 48 48 22 22 48 48 11 11 11 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 11 11 11 25 25 25 1 1 1 13 13 13 16 16 16 1 1 1 11 11 11 16 16 16 1 1 1 11 11 11 13 13 13 2 2 2 8 8 8 26 26 26 10 10 10 17 17 17 29 29 29 10 10 10 13 13 13 29 29 29 3 3 3 8 8 8 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 20 20 20 41 41 41 15 15 15 19 19 19 41 41 41 18 18 43 43 44 44 18 18 45 45 46 46 1 1 1 4 4 4 1 1 1 1 1 2 2 2 3 3 3 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 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 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 21 21 10 10 10 14 14 14 22 22 22 22 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 13 16 4 24 8 12 26 8 15 32 5 19 5 19 6 20 6 20 2 12 26 2 12 26 2 12 26 9 27 28 9 27 28 9 27 28 3 15 32 3 15 32 3 15 32 8 27 28 8 27 28 8 27 28 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 13 17 29 13 17 29 13 17 29 9 30 31 9 30 31 9 30 31 38 39 40 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 19 20 41 19 20 41 19 20 41 22 43 44 22 43 44 22 43 44 23 45 46 23 45 46 23 45 46 5 7 5 7 5 7 6 7 6 7 6 7 49 50 51 49 50 51 -178.8569 61.45 -61.0541 -1.8586 178.3033 -75.8696 46.9137 165.9587 77.1648 -160.9044 -42.6999 -179.4137 2.0138 -1.8431 179.5844 178.1732 -3.3441 0.6044 179.0871 179.667 57.2336 -68.5251 -57.0139 -179.4473 54.794 61.1692 -61.2641 172.9771 -52.4956 70.3427 -174.656 -174.8536 -52.0154 62.986 66.1163 -171.0455 -56.0442 -77.219 167.2961 41.7428 45.5347 -69.9502 164.4965 164.5242 49.0393 -76.514 -67.1957 170.0114 54.8824 49.9585 -72.8344 172.0365 177.8772 55.0842 -60.0448 61.0194 -61.1854 -175.9012 -51.2063 -173.4111 71.8731 -178.9938 58.8014 -55.9144 -51.855 67.3122 -172.6006 58.9089 178.0762 -61.8367 -172.7147 -53.5475 66.5397 -179.155 58.2436 -61.0609 -58.1428 179.2558 59.9512 67.7142 -54.8872 -174.1918 54.732 177.0033 -67.6577 177.0572 -60.6714 54.6676 -63.5485 58.7229 174.0619 -171.5294 -51.2526 68.1148 66.634 -173.0892 -53.7218 -52.4032 67.8735 -172.759 161.049 -75.1479 37.8155 -79.5466 44.2565 157.2199 45.0941 168.8972 -78.1394 -68.8877 168.3777 50.2112 167.7646 45.0299 -73.1366 52.6108 -70.1238 171.7097 -72.0886 165.6107 50.1851 51.2951 -71.0056 173.5688 168.5741 46.2733 -69.1523 71.4521 -51.2262 -166.6886 -52.5768 -175.2551 69.2826 -169.9979 67.3238 -48.1386 154.6097 -26.9193 -81.865 96.606 31.2844 -150.2446 -152.1534 29.4665 -28.3551 153.2648 84.8305 -93.5496 0.5157 -120.0074 121.7965 -179.313 60.1639 -58.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19701 NPrTT= 99375 LenC2= 16888 LenP2D= 52170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.09D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00123 0.00233 0.00364 0.00419 0.00424 0.00462 0.00500 0.00572 0.00584 0.00752 0.00900 0.01071 0.01107 0.01172 0.01366 0.01888 0.01990 0.02292 0.02679 0.02904 0.03414 0.03525 0.03660 0.03763 0.03927 0.04056 0.04122 0.04187 0.04409 0.04560 0.04589 0.04619 0.04723 0.04803 0.04873 0.04905 0.04993 0.05043 0.05215 0.05485 0.05510 0.05564 0.05592 0.05642 0.05789 0.06037 0.06177 0.06569 0.06912 0.07172 0.07318 0.08016 0.08238 0.08468 0.08643 0.08671 0.09207 0.09508 0.09640 0.09734 0.10616 0.10726 0.11202 0.12791 0.14313 0.14515 0.14977 0.15362 0.15704 0.15842 0.15981 0.15996 0.16002 0.16010 0.16024 0.16030 0.16104 0.16138 0.16487 0.16718 0.16801 0.17609 0.18119 0.18892 0.19508 0.20879 0.21337 0.23084 0.23747 0.24514 0.24698 0.25426 0.25838 0.26563 0.27144 0.27614 0.27828 0.28076 0.28507 0.28796 0.29260 0.29417 0.29835 0.30085 0.30475 0.30740 0.31011 0.31557 0.31605 0.31740 0.31816 0.31909 0.32163 0.32235 0.32342 0.32371 0.32416 0.32454 0.32485 0.32549 0.32762 0.32920 0.33076 0.33287 0.33317 0.33526 0.33567 0.33729 0.33868 0.34083 0.34131 0.34170 0.34249 0.34670 0.37758 0.38427 0.40949 0.41431 0.42537 0.43377 0.51847 0.52142 0.53947 0.86394 0.98934 0.99661 RFO step: Lambda=-1.14563103D-08. 1 2 0.00026936 0.00000007 0.00000005 0.00000003 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 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 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 2.89770 2.63673 2.80029 1.87413 2.79448 1.87299 2.36791 2.37881 2.37758 2.67019 2.67400 1.94304 2.93164 2.92239 2.94030 2.10218 2.91793 2.92171 2.90611 2.92134 2.09099 2.09293 2.08815 2.92900 2.91622 2.10323 2.08411 2.09781 2.91015 2.09680 2.93415 2.09166 2.09238 2.08776 2.08138 2.08861 2.08881 2.08530 2.09214 2.93154 2.92913 2.09164 2.88150 2.09670 2.08262 2.88328 2.08504 2.09649 2.86724 2.08182 2.08919 2.07926 2.11495 1.89778 1.87602 2.22886 2.02831 2.02587 1.90106 1.92985 1.87909 1.98799 1.88448 1.87774 1.78243 1.92100 1.90014 1.93921 1.94760 1.96458 1.93847 1.96253 1.79601 1.95391 1.90832 1.89708 1.96668 1.90633 1.93517 1.89622 1.88723 1.86930 1.90893 1.95493 1.87996 1.92916 1.89137 1.89777 1.99237 1.91514 1.86345 1.92498 1.89502 1.86771 1.93492 1.83919 1.89127 2.01142 1.86979 1.91481 2.01636 1.89440 1.87017 1.90059 1.92584 1.84902 1.92934 1.94217 1.91121 1.90152 1.88355 1.89477 1.93455 1.94159 1.93191 1.89497 1.88264 1.87606 1.98352 1.93326 1.89730 1.89024 1.87780 1.87819 1.97877 1.91041 1.96999 1.87031 1.86841 1.85959 1.98307 1.95389 1.92169 1.86680 1.86934 1.86304 2.17944 1.92017 2.18337 2.09998 2.16702 2.01597 2.09555 2.16583 2.02162 1.94118 1.90824 1.91260 1.88109 1.92861 1.89111 -3.13961 1.08277 -1.07822 -0.04698 3.07413 -1.20005 1.00495 3.04298 1.39288 -2.70299 -0.65437 -3.12354 0.03970 -0.00116 -3.12110 -3.13855 -0.01655 0.02223 -3.13895 -3.03616 1.03727 -1.06603 -0.83901 -3.04877 1.13112 1.20778 -1.00198 -3.10527 -0.99103 1.11813 -3.10911 3.12908 -1.04495 1.01100 1.04478 -3.12924 -1.07330 -0.91699 -3.00386 1.14338 1.23047 -0.85640 -2.99235 -2.96461 1.23171 -0.90424 -1.13003 3.03823 1.01509 0.91774 -1.19718 3.06287 3.12590 1.01097 -1.01217 1.07624 -1.09455 -3.11281 -0.88513 -3.05592 1.20900 -3.08388 1.02851 -0.98975 -0.92971 1.18570 -3.00267 1.02438 3.13980 -1.04857 -3.06459 -0.94917 1.14565 3.09043 0.94544 -1.14063 -0.99610 -3.14109 1.05603 1.11372 -1.03126 -3.11733 0.91972 3.08526 -1.15661 3.07996 -1.03770 1.00363 -1.12523 1.04030 3.08162 -3.07927 -0.96900 1.11562 1.07043 -3.10249 -1.01786 -1.00368 1.10659 -3.09197 -3.10484 -0.96514 1.02448 -0.96593 1.17378 -3.11979 1.14572 -2.99776 -1.00814 -1.02513 3.12548 1.06532 3.12164 0.98906 -1.07110 1.09914 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0.00032 0.00028 0.00028 0.00030 0.00042 0.00043 0.00034 0.00032 0.00034 0.00025 0.00044 0.00046 0.00037 -0.00011 -0.00010 -0.00009 -0.00007 -0.00007 -0.00005 -0.00002 -0.00002 0.00000 0.00010 0.00008 0.00008 0.00006 0.00004 0.00003 0.00006 0.00005 0.00004 0.00016 0.00018 0.00019 0.00017 0.00019 0.00020 0.00016 0.00018 0.00019 -0.00013 -0.00019 -0.00011 -0.00018 -0.00008 -0.00015 -0.00023 -0.00022 -0.00026 -0.00026 -0.00030 -0.00030 0.00033 0.00041 0.00042 0.00042 0.00049 0.00050 2.89772 2.63670 2.80033 1.87414 2.79447 1.87298 2.36792 2.37881 2.37760 2.67021 2.67397 1.94303 2.93163 2.92238 2.94028 2.10218 2.91792 2.92170 2.90610 2.92134 2.09100 2.09293 2.08815 2.92898 2.91622 2.10322 2.08412 2.09782 2.91022 2.09681 2.93409 2.09167 2.09238 2.08776 2.08139 2.08860 2.08881 2.08530 2.09215 2.93156 2.92910 2.09164 2.88147 2.09670 2.08262 2.88329 2.08505 2.09649 2.86726 2.08181 2.08921 2.07926 2.11496 1.89773 1.87614 2.22887 2.02828 2.02589 1.90110 1.92994 1.87907 1.98787 1.88449 1.87776 1.78242 1.92098 1.90010 1.93920 1.94763 1.96462 1.93847 1.96248 1.79602 1.95393 1.90840 1.89704 1.96669 1.90633 1.93515 1.89624 1.88723 1.86930 1.90893 1.95491 1.87994 1.92919 1.89137 1.89778 1.99234 1.91515 1.86344 1.92498 1.89505 1.86772 1.93491 1.83911 1.89126 2.01138 1.86986 1.91488 2.01649 1.89430 1.87017 1.90059 1.92582 1.84898 1.92935 1.94217 1.91124 1.90151 1.88355 1.89475 1.93456 1.94157 1.93191 1.89498 1.88262 1.87608 1.98353 1.93321 1.89733 1.89026 1.87780 1.87819 1.97876 1.91043 1.96996 1.87031 1.86842 1.85960 1.98310 1.95385 1.92175 1.86678 1.86931 1.86301 2.17942 1.92023 2.18334 2.09997 2.16705 2.01594 2.09556 2.16579 2.02165 1.94121 1.90819 1.91262 1.88105 1.92864 1.89112 -3.13976 1.08264 -1.07835 -0.04694 3.07426 -1.19986 1.00511 3.04308 1.39357 -2.70242 -0.65377 -3.12346 0.03985 -0.00108 -3.12096 -3.13847 -0.01648 0.02231 -3.13888 -3.03632 1.03717 -1.06614 -0.83924 -3.04894 1.13094 1.20760 -1.00210 -3.10540 -0.99096 1.11821 -3.10903 3.12909 -1.04492 1.01102 1.04485 -3.12916 -1.07322 -0.91749 -3.00422 1.14290 1.23000 -0.85673 -2.99280 -2.96514 1.23132 -0.90475 -1.12998 3.03827 1.01512 0.91777 -1.19716 3.06287 3.12598 1.01105 -1.01210 1.07613 -1.09465 -3.11292 -0.88522 -3.05600 1.20892 -3.08403 1.02837 -0.98990 -0.92976 1.18564 -3.00273 1.02432 3.13972 -1.04865 -3.06461 -0.94921 1.14561 3.09050 0.94549 -1.14057 -0.99607 -3.14107 1.05605 1.11383 -1.03117 -3.11723 0.91978 3.08530 -1.15654 3.08001 -1.03766 1.00369 -1.12515 1.04037 3.08172 -3.07895 -0.96869 1.11595 1.07074 -3.10218 -1.01754 -1.00340 1.10686 -3.09168 -3.10443 -0.96470 1.02483 -0.96561 1.17412 -3.11954 1.14616 -2.99730 -1.00777 -1.02524 3.12537 1.06523 3.12157 0.98899 -1.07115 1.09911 -1.03346 -3.09361 -1.20060 2.99554 0.92766 0.95557 -1.13147 3.08382 2.98107 0.89403 -1.17386 1.25448 -0.86256 -2.93204 -0.93169 -3.04873 1.16498 -2.95694 1.20921 -0.86027 2.63537 -0.52888 -1.53799 1.58095 0.45144 -2.71281 -2.67806 0.48401 -0.51305 2.64903 1.47905 -1.64207 0.63211 -1.44312 2.76976 -2.52993 1.67803 -0.39227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001919 0.000269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.469266e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 24 24 24 9 21 10 42 14 47 21 22 23 22 23 48 10 11 14 25 11 13 16 12 26 27 28 13 17 29 30 31 15 32 18 33 34 35 36 37 38 39 40 19 20 41 22 43 44 23 45 46 24 49 50 51 1.5334 1.3953 1.4818 0.9917 1.4788 0.9911 1.253 1.2588 1.2582 1.413 1.415 1.0282 1.5514 1.5465 1.5559 1.1124 1.5441 1.5461 1.5378 1.5459 1.1065 1.1075 1.105 1.55 1.5432 1.113 1.1029 1.1101 1.54 1.1096 1.5527 1.1069 1.1072 1.1048 1.1014 1.1052 1.1054 1.1035 1.1071 1.5513 1.55 1.1068 1.5248 1.1095 1.1021 1.5258 1.1034 1.1094 1.5173 1.1017 1.1056 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 14 22 22 23 10 10 10 11 11 14 1 1 1 11 11 13 2 2 2 8 8 12 8 8 8 9 9 27 10 10 10 13 13 17 9 9 9 12 12 30 3 3 3 8 8 15 14 14 14 18 18 33 9 9 9 35 35 36 12 12 12 38 38 39 15 15 15 19 19 20 18 18 18 22 22 43 18 18 18 23 23 45 1 1 4 5 5 7 6 6 7 21 21 21 49 49 50 1 2 3 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 42 47 23 48 48 11 14 25 14 25 25 11 13 16 13 16 16 8 12 26 12 26 26 9 27 28 27 28 28 13 17 29 17 29 29 12 30 31 30 31 31 8 15 32 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 20 41 20 41 41 22 43 44 43 44 44 23 45 46 45 46 46 4 24 24 7 19 19 7 20 20 49 50 51 50 51 51 121.1777 108.735 107.4878 127.7042 116.2136 116.0739 108.923 110.5724 107.664 113.9035 107.9726 107.5868 102.1256 110.0653 108.8698 111.1085 111.589 112.5622 111.0663 112.4449 102.9037 111.9508 109.3389 108.6948 112.6827 109.2246 110.8772 108.6456 108.1301 107.1028 109.3734 112.009 107.7139 110.5328 108.3674 108.7341 114.1542 109.7297 106.7679 110.2932 108.5768 107.012 110.8627 105.3778 108.3619 115.2458 107.1311 109.7107 115.5291 108.5411 107.1528 108.8956 110.3422 105.941 110.5433 111.278 109.5042 108.9491 107.9197 108.5625 110.8417 111.245 110.6901 108.5735 107.8672 107.4902 113.6474 110.7676 108.7073 108.3028 107.5897 107.6124 113.3751 109.4585 112.8723 107.1606 107.0519 106.5466 113.6213 111.9495 110.1045 106.9596 107.1053 106.7442 124.873 110.0179 125.0979 120.3201 124.1608 115.5064 120.0662 124.0931 115.8303 111.2216 109.3342 109.5837 107.7788 110.5009 108.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 9 9 42 42 42 47 47 47 23 23 48 48 22 22 48 48 11 11 11 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 11 11 11 25 25 25 1 1 1 13 13 13 16 16 16 1 1 1 11 11 11 16 16 16 1 1 1 11 11 11 13 13 13 2 2 2 8 8 8 26 26 26 10 10 10 17 17 17 29 29 29 10 10 10 13 13 13 29 29 29 3 3 3 8 8 8 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 20 20 20 41 41 41 15 15 15 19 19 19 41 41 41 18 18 43 43 44 44 18 18 45 45 46 46 1 1 1 4 4 1 1 1 1 1 2 2 2 3 3 3 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 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 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 9 9 9 21 21 10 10 10 14 14 14 22 22 22 22 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 11 13 16 4 24 8 12 26 8 15 32 5 19 5 19 6 20 6 20 2 12 26 2 12 26 2 12 26 9 27 28 9 27 28 9 27 28 3 15 32 3 15 32 3 15 32 8 27 28 8 27 28 8 27 28 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 13 17 29 13 17 29 13 17 29 9 30 31 9 30 31 9 30 31 38 39 40 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 19 20 41 19 20 41 19 20 41 22 43 44 22 43 44 22 43 44 23 45 46 23 45 46 23 45 46 5 7 5 7 5 7 6 7 6 7 6 7 49 50 51 49 50 -179.8865 62.0381 -61.7776 -2.692 176.1349 -68.7579 57.5791 174.3499 79.8064 -154.87 -37.4928 -178.9656 2.2748 -0.0666 -178.8261 -179.8256 -0.9483 1.274 -179.8487 -173.959 59.4312 -61.0789 -48.0716 -174.6814 64.8085 69.2008 -57.4089 -177.9191 -56.7816 64.0642 -178.1386 179.2829 -59.8714 57.9258 59.8617 -179.2925 -61.4953 -52.5395 -172.1084 65.5107 70.501 -49.0679 -171.4488 -169.8595 70.5716 -51.8092 -64.7462 174.0776 58.1602 52.5829 -68.5933 175.4893 179.1006 57.9244 -57.993 61.6641 -62.7133 -178.3511 -50.7141 -175.0915 69.2707 -176.6935 58.9291 -56.7087 -53.2686 67.9358 -172.0401 58.6927 179.8971 -60.0788 -175.5879 -54.3835 65.6407 177.0686 54.17 -65.353 -57.0724 -179.9711 60.506 63.8116 -59.087 -178.61 52.6963 176.7721 -66.2687 176.4687 -59.4556 57.5036 -64.471 59.6048 176.5639 -176.4292 -55.5198 63.9205 61.3312 -177.7595 -58.3191 -57.5067 63.4027 -177.157 -177.8944 -55.2983 58.6986 -55.3437 67.2524 -178.7507 65.645 -171.7589 -57.762 -58.7355 179.0766 61.0382 178.8569 56.669 -61.3694 62.9758 -59.212 -177.2504 -68.7947 171.6272 53.1465 54.747 -64.8311 176.6882 170.7994 51.2213 -67.2594 71.8675 -49.4311 -168.0044 -53.3914 -174.6901 66.7367 -169.4291 69.2723 -49.301 151.0029 -30.2912 -88.114 90.5919 25.8702 -155.4239 -153.4286 27.7446 -29.3805 151.7927 84.7606 -94.0661 36.1982 -82.7079 158.6719 -144.9782 96.1157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 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-0.04599 0.10695 0.09748 -0.11579 -0.02901 0.14277 0.08567 0.12676 -0.33641 -0.18139 0.15679 0.13743 -0.02790 -0.09559 0.03984 -0.00152 0.01149 -0.04641 0.06545 -0.12014 -0.09538 -0.10335 0.05665 0.08280 0.10324 -0.04938 -0.10926 -0.10497 -0.11260 0.17006 -0.03539 0.21971 0.16601 0.13338 -0.11057 0.00645 -0.00768 -0.11306 0.11177 0.06545 -0.00780 -0.11036 -0.02317 -0.12798 0.03520 -0.01070 -0.21489 -0.36417 0.56914 0.19214 -0.13214 0.08565 0.15855 -0.35468 -0.02725 0.16165 0.01218 -0.02756 -0.03669 -0.01976 -0.12125 -0.04911 0.07859 0.14939 -0.05231 0.01035 0.08658 0.15412 -0.34914 -0.89058 -0.37713 0.47018 -0.46174 0.09504 -0.02287 -0.12521 0.02351 -0.29598 0.57143 0.46156 -0.42840 0.32174 -0.14750 -0.24655 0.22026 -0.21998 0.54629 0.35954 0.36003 -0.19743 -1.62477 -0.45218 0.09783 0.04740 -0.31637 -0.05640 -0.05791 0.25879 -0.42763 0.71611 0.15866 0.67826 -0.56837 0.05126 -0.05750 -0.38867 -0.18780 0.22340 0.18102 -0.03898 -0.07115 -0.09692 -0.01958 -0.11752 0.06081 0.00140 0.00077 0.06238 0.08410 0.05962 -0.06649 -0.14016 -0.11806 -0.00205 0.02778 0.00456 -0.01497 -0.01401 -0.10729 -0.00617 -0.00171 -0.00415 0.00627 0.02195 -0.11999 -0.00340 0.01472 -0.00268 0.00961 0.00408 -0.00689 0.00012 0.01357 0.00866 -0.00003 -0.00180 0.00939 -0.01732 -0.00026 0.00008 -0.00396 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -3.6732 0.5464 -2.7342 4.6116 -180.7853 -155.7177 -135.7695 5.6115 -5.9844 -9.1105 -23.3611 1.7064 21.6546 5.6115 -5.9844 -9.1105 3.5695 17.3522 -37.4332 -71.6620 -36.3155 -7.6509 -11.0836 -1.3588 -0.3348 -14.0746 -10774.9391 -2634.7896 -1134.8763 311.1828 126.7927 -62.3241 -121.4259 116.2193 9.4366 -2478.7339 -1702.9203 -567.2532 -141.7897 35.3620 11.8668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:17,24,16,15,19,20,13,11,12,21,18,8,14,22,23,10,9,7,4,3,5,6,2,1/E:(5,6)(14,15)(21,22)/CRV:10.3,14.3,15.3,19.1,21.1,22.1/rA:51OOOO1O1O1NCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s8;s8s9;s10;s9s12;s3s8;s14;s9;s12;s15;s18;s18;s1s4;s5s7s19;s6s7s20;s21;s8;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s2;s19;s19;s20;s20;s3;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3428738 0.1301033 0.1149062 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= 282 282 282 282 283 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 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 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 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 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= 19701 NPrTT= 99375 LenC2= 17052 LenP2D= 52618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.07D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 283 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.02135418650 -1167.92269085420 0.098663332301 -1168.46495819140 -0.542267337200 -1168.51189462109 -0.046936429696 -1168.61680520507 -0.104910583979 -1168.65976150607 -0.042956300998 -1168.66242507938 -0.002663573304 -1168.66275722176 -0.000332142389 -1168.66277077138 -0.000013549610 -1168.66317250964 -0.000401738262 -1168.66317723439 -0.000004724753 -1168.66317471266 0.000002521726 -1168.66317850765 -0.000003794986 -1168.66317865108 -0.000000143431 -1168.66317865326 -0.000000002175 -1168.66317865345 -0.000000000192 -1168.66317865357 -0.000000000126 -1168.66317865 17 1.164212765099e+03 -7.243952012622e+03 2.654629773726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. -1.44516186e+00 2.14966961e-01 -1.07571794e+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 8 8 8 8 8 8 7 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 0.020819665 0.000559353 -0.005761545 0.013048926 -0.026298654 -0.008264030 0.003328024 -0.003346731 0.022734383 -0.068212832 -0.002944093 0.011694593 0.034429572 -0.064131941 -0.000796543 0.030345328 0.057448087 0.032014685 -0.016895880 0.001014336 -0.007014100 0.001159922 -0.001021163 -0.001107801 0.002097485 0.000790579 0.010438534 -0.002266591 0.013220354 -0.002435390 0.002382153 0.000792420 0.010145679 0.000253697 -0.004868538 0.006298066 -0.011381871 0.000221354 -0.002218755 0.005924177 0.003138928 -0.004237091 0.002503385 0.000713487 0.002945360 -0.009794539 0.006337069 0.005129761 -0.002355143 -0.003548070 -0.006192720 -0.007687999 0.005480627 -0.006515687 -0.013103589 -0.006650205 -0.008748958 -0.011832076 0.008060388 -0.007585620 0.047150805 0.006110561 -0.014258265 -0.014901655 0.052732218 0.006081058 -0.012309650 -0.048189893 -0.021052657 0.004380292 0.012297516 -0.014763890 -0.002255074 -0.004832377 0.002759284 -0.004217850 0.006063815 0.001626540 -0.001731331 -0.000321406 -0.003590160 -0.004805406 0.000145007 -0.000296231 0.002832000 -0.002493528 0.003427477 0.005593897 -0.000724458 0.002118866 0.003959176 -0.001138586 0.001159872 -0.003385351 0.007229003 -0.000963700 -0.000834325 -0.000467145 -0.002831663 -0.001753167 -0.001775048 -0.004116838 0.005596634 0.003422358 0.000377154 -0.000205269 -0.001609958 -0.000398167 0.001961735 -0.005268881 0.004231282 -0.005786339 0.002193601 -0.002174265 0.001808701 -0.002201671 -0.002982903 -0.000243666 -0.001951580 0.006905894 0.006205125 -0.000603312 0.004435840 -0.002382451 0.007613564 -0.010312053 0.001932840 0.001346431 0.001900981 0.007242892 0.004981998 0.000089253 0.005262840 -0.003837793 0.000217567 0.002463244 -0.002074074 0.001007295 -0.004712696 -0.010766094 0.001422521 -0.004021621 0.000394470 -0.002056931 -0.000113954 -0.001803482 0.002223451 -0.002496294 0.001213542 0.000613711 -0.002995893 -0.000652386 -0.001323143 0.068212832 0.013789426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.68732447812 -1168.68733006827 -0.000005590150 -1168.68760948514 -0.000279416864 -1168.68761083179 -0.000001346653 -1168.68760535725 0.000005474539 -1168.68761404805 -0.000008690804 -1168.68761421885 -0.000000170799 -1168.68761422088 -0.000000002028 -1168.68761422161 -0.000000000734 -1168.68761422169 -0.000000000078 -1168.68761422176 -0.000000000067 -1168.68761422 11 1.163120088384e+03 -7.242429113553e+03 2.654381240385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809348 -18.772406 -18.766299 -18.766288 -18.765388 -18.760074 -14.059452 -10.039244 -10.033055 -10.032385 -9.982478 -9.957503 -9.956982 -9.938855 -9.931868 -9.930477 -9.917471 -9.916324 -9.914961 -9.909683 -9.907087 -9.905858 -9.896975 -9.887800 -1.008311 -0.986938 -0.970234 -0.940553 -0.935208 -0.926220 -0.867124 -0.781198 -0.771616 -0.721374 -0.718663 -0.689660 -0.685971 -0.673640 -0.628165 -0.623358 -0.605791 -0.594232 -0.576187 -0.566078 -0.537153 -0.532317 -0.506483 -0.482126 -0.472290 -0.456471 -0.450666 -0.446627 -0.441148 -0.435838 -0.429889 -0.424688 -0.419667 -0.409343 -0.407831 -0.401390 -0.399823 -0.391979 -0.388916 -0.383227 -0.375962 -0.368987 -0.364451 -0.362140 -0.359719 -0.356833 -0.354122 -0.339363 -0.334420 -0.330193 -0.327593 -0.325630 -0.318761 -0.316335 -0.315288 -0.307088 -0.306498 -0.296246 -0.288632 -0.275680 -0.271906 -0.261470 -0.257605 -0.239009 -0.234833 -0.228814 -0.221441 -0.220331 -0.084249 -0.054508 -0.026964 0.015022 0.033498 0.043586 0.055696 0.064600 0.072293 0.076470 0.086267 0.088346 0.092388 0.095163 0.098850 0.102948 0.109469 0.110909 0.120054 0.124502 0.128651 0.128962 0.129679 0.134969 0.138488 0.141400 0.145684 0.149123 0.150791 0.155162 0.156523 0.162536 0.169139 0.173792 0.175665 0.176882 0.179134 0.181697 0.185418 0.192818 0.194208 0.194644 0.205829 0.209797 0.214687 0.218340 0.224431 0.228682 0.235737 0.241248 0.248672 0.250341 0.255727 0.261600 0.268899 0.277479 0.283803 0.284270 0.286674 0.290051 0.306012 0.307271 0.319557 0.321337 0.328624 0.334615 0.342169 0.349828 0.357949 0.363693 0.370107 0.378288 0.381072 0.389090 0.393194 0.399622 0.404208 0.406031 0.410933 0.418887 0.427491 0.432412 0.439911 0.443825 0.450927 0.459086 0.460741 0.476015 0.480877 0.496809 0.497722 0.506446 0.511056 0.518212 0.524695 0.533002 0.544050 0.560498 0.566325 0.572257 0.585334 0.594728 0.614082 0.619477 0.632599 0.645160 0.653501 0.671659 0.699922 0.716102 0.720205 0.742207 0.762259 0.772923 0.778439 0.780756 0.791926 0.799716 0.806380 0.822224 0.838620 0.841936 0.848800 0.868259 0.873501 0.879048 0.881703 0.892654 0.897117 0.926757 0.929047 0.933933 0.948553 0.956746 0.966776 0.977930 0.989835 1.006599 1.014267 1.039663 1.054133 1.061044 1.064475 1.076796 1.081559 1.091382 1.095708 1.098227 1.114073 1.117302 1.126403 1.137742 1.151994 1.161115 1.183963 1.186861 1.204509 1.207714 1.221133 1.243248 1.254365 1.271175 1.282671 1.296558 1.320939 1.347923 1.366611 1.395330 1.451059 1.473555 1.501696 1.568445 1.648268 1.653625 1.684916 1.718300 1.768349 1.814274 22.353393 22.364745 22.426130 22.446562 22.526779 22.568471 22.586264 22.601477 22.617170 22.633765 22.639248 22.649964 22.654928 22.668410 22.684142 22.708173 22.712758 31.454073 41.512353 41.523052 41.524165 41.533979 41.541775 41.561497 29.115555 29.118092 29.116960 29.117173 29.117125 29.118101 22.043309 15.958279 15.957887 15.957995 15.960730 15.958907 15.959617 15.958817 15.955168 15.955228 15.954881 15.957718 15.956208 15.955227 15.956037 15.955767 15.955076 15.956571 2.481898 2.413124 2.627988 2.471298 2.782996 2.554455 2.252006 1.467748 1.422089 1.535492 1.467478 1.646316 1.509839 1.475047 1.435572 1.442054 1.580252 1.816314 1.473985 1.640379 1.329467 1.436227 1.447351 1.378831 1.346440 1.372165 1.367541 1.339823 1.500111 1.340549 1.309165 1.435896 1.229879 1.661870 1.294326 1.411006 1.597528 1.404425 1.248822 1.664789 2.162900 1.378078 1.490452 1.302543 1.235474 1.276344 1.328646 1.380316 1.371688 1.427353 1.580881 1.528966 1.435283 1.557271 1.410128 1.565091 1.597123 1.469934 1.742731 1.899733 1.840527 2.188574 2.183858 2.300966 2.262566 2.389562 2.439781 2.184307 2.181854 2.248292 2.101700 1.494950 2.090755 1.433476 1.478576 1.384546 1.193940 1.301545 1.280357 1.201961 1.405934 1.293674 1.255566 1.425481 1.386734 1.288208 1.344909 1.273587 1.387171 1.286330 1.666973 1.479004 1.371318 1.165904 1.601373 1.614273 1.451117 1.543420 1.102290 1.274654 1.390854 1.314630 1.462352 1.306215 1.398863 1.496661 1.520885 1.609997 1.706299 1.535506 1.653695 1.553801 1.909663 1.554314 1.573435 1.638458 1.484887 1.436834 1.566487 1.542208 1.542508 1.424735 1.539462 1.646309 1.762713 1.904512 1.848274 1.770342 1.779579 1.873657 1.755174 1.838357 1.866582 1.719160 1.806238 1.881205 1.819141 2.252464 2.053137 1.947332 1.789988 2.329596 2.109984 1.644815 1.958228 2.023242 1.890431 2.597139 1.812543 1.930978 2.289774 2.185660 2.175364 2.741354 2.214194 2.382377 2.388101 2.530067 2.410092 2.573809 2.537479 2.219744 2.233488 2.126276 2.203475 2.180143 2.149701 2.030821 2.146460 1.959062 2.178636 2.245548 2.665443 2.312382 2.225466 2.176728 2.450696 2.419759 2.551017 2.543752 2.467891 2.665619 2.710857 2.548611 2.640730 2.612453 2.608160 2.816149 2.931602 2.867627 2.757623 2.825848 2.872001 2.927583 2.776055 2.727597 3.026776 2.633490 2.854619 2.769186 2.831084 2.889865 2.910873 3.004181 2.897777 3.044374 2.892779 2.759731 2.738071 2.806086 2.674489 2.702532 2.864916 2.788333 2.690098 2.791361 2.814929 2.784255 2.717833 2.836097 2.932189 2.871578 2.891692 2.820790 2.746825 2.803811 2.701676 2.771844 2.774354 2.847667 2.748118 3.018544 3.029810 3.014597 3.000455 3.149613 3.090906 3.316283 3.360027 3.525268 5.121032 4.947688 5.159741 5.041388 4.952794 5.120061 57.410854 57.405421 57.408988 57.411546 57.413092 57.411386 57.410898 57.390095 57.403224 57.389708 57.396475 57.382009 57.400909 57.383033 57.378241 57.391602 57.388295 80.075715 105.845387 105.845530 105.845841 105.843778 105.845454 105.844883 1.163120088384D+03 PT28095.100S 2017-12-19T03:48:12.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85929 0.94364 0.90674 1.18360 1.14998 1.10967 0.33748 0.37204 0.30489 1.13226 0.85953 0.93992 0.90252 1.28506 1.20431 0.98064 0.50109 0.43730 0.19144 1.13230 0.85949 0.94057 0.91977 1.30479 1.08983 1.06592 0.50827 0.29310 0.33758 1.13243 0.85924 0.97022 0.84010 1.10023 1.13393 1.18533 0.23178 0.38684 0.38558 1.13244 0.85922 0.97406 0.83044 1.20390 1.13459 1.07209 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85926 0.94601 0.92195 1.17201 1.17787 1.06044 0.36098 0.40918 0.27214 1.13236 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0.000003428 -0.000007501 -0.000008615 0.000005893 -0.000006273 0.000001512 -0.000001606 -0.000005626 0.000004302 -0.000000044 -0.000002842 -0.000004366 0.000001605 -0.000002345 0.000002980 -0.000000493 0.000001315 0.000006203 0.000001164 0.000003152 0.000003635 -0.000003929 0.000003294 0.000002974 0.000000724 0.000005738 -0.000004237 0.000000207 0.000003966 0.000004163 0.000002892 0.000008025 0.000001834 -0.000008302 0.000006362 -0.000001514 -0.000002101 0.000007786 0.000005899 0.000004408 -0.000002186 0.000006681 0.000004422 0.000000571 0.000006537 0.000001724 -0.000008619 314.1849999999998 AuxInfo=1/0/N:17,24,16,15,19,20,13,11,12,21,18,8,14,22,23,10,9,7,4,3,5,6,2,1/E:(5,6)(14,15)(21,22)/CRV:10.3,14.3,15.3,19.1,21.1,22.1/rA:51OOOO1O1O1NCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s8;s8s9;s10;s9s12;s3s8;s14;s9;s12;s15;s18;s18;s1s4;s5s7s19;s6s7s20;s21;s8;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s2;s19;s19;s20;s20;s3;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000233875 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:17,24,16,15,19,20,13,11,12,21,18,8,14,22,23,10,9,7,4,3,5,6,2,1/E:(5,6)(14,15)(21,22)/CRV:10.3,14.3,15.3,19.1,21.1,22.1/rA:51OOOO1O1O1NCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s8;s8s9;s10;s9s12;s3s8;s14;s9;s12;s15;s18;s18;s1s4;s5s7s19;s6s7s20;s21;s8;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s2;s19;s19;s20;s20;s3;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25751.inp" -scrdir="/scratch/" chk=000233875-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 000233875 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000640 0.000139 0.104897 0.024212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.969635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.2401037243 294 684 294 92 92 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 C17H27NO6 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 0 314.1849999999998 AuxInfo=1/0/N:17,24,16,15,19,20,13,11,12,21,18,8,14,22,23,10,9,7,4,3,5,6,2,1/E:(5,6)(14,15)(21,22)/CRV:10.3,14.3,15.3,19.1,21.1,22.1/rA:51OOOO1O1O1NCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s8;s8s9;s10;s9s12;s3s8;s14;s9;s12;s15;s18;s18;s1s4;s5s7s19;s6s7s20;s21;s8;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s2;s19;s19;s20;s20;s3;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3428738 0.1301033 0.1149062 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= 19701 NPrTT= 99375 LenC2= 17052 LenP2D= 52618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.07D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 281 281 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.04867175231 -1167.82166865433 0.227003097975 -1168.45152173829 -0.629853083962 -1168.60100440392 -0.149482665623 -1168.63879981748 -0.037795413564 -1168.68466573131 -0.045865913829 -1168.68703338040 -0.002367649086 -1168.68730274549 -0.000269365095 -1168.68733286844 -0.000030122951 -1168.68753958785 -0.000206719409 -1168.68754299861 -0.000003410756 -1168.68754122101 0.000001777601 -1168.68754444043 -0.000003219429 -1168.68754464236 -0.000000201928 -1168.68754464687 -0.000000004512 -1168.68754464717 -0.000000000296 -1168.68754464726 -0.000000000090 -1168.68754464725 0.000000000006 -1168.68754465 18 1.163120606711e+03 -7.242429356286e+03 2.654381101203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 402652376 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= 760000000 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= 1.86D-14 1.00D-09 XBig12= 2.26D+02 6.89D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.23D+02 3.50D+00. 153 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.58D-01 3.56D-02. 153 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.32D-04 1.03D-03. 82 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.72D-08 8.97D-06. 5 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.98D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.21D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.338 -1.478 195.047 -6.028 10.279 188.307 344.217 3.925 325.789 -18.377 34.312 353.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11251.600S 2017-12-19T04:36:20.000+01:00 -18.80935 -18.77240 -18.76629 -18.76628 -18.76539 -18.76007 -14.05945 -10.03923 -10.03306 -10.03238 -9.98249 -9.95750 -9.95697 -9.93883 -9.93187 -9.93047 -9.91747 -9.91633 -9.91496 -9.90969 -9.90707 -9.90587 -9.89698 -9.88780 -1.00831 -0.98694 -0.97023 -0.94055 -0.93521 -0.92622 -0.86712 -0.78120 -0.77161 -0.72138 -0.71866 -0.68967 -0.68597 -0.67364 -0.62817 -0.62336 -0.60580 -0.59424 -0.57619 -0.56608 -0.53715 -0.53232 -0.50648 -0.48213 -0.47228 -0.45647 -0.45066 -0.44662 -0.44115 -0.43583 -0.42988 -0.42469 -0.41967 -0.40934 -0.40783 -0.40139 -0.39983 -0.39198 -0.38892 -0.38323 -0.37597 -0.36899 -0.36445 -0.36214 -0.35972 -0.35683 -0.35413 -0.33936 -0.33442 -0.33020 -0.32759 -0.32563 -0.31876 -0.31634 -0.31529 -0.30709 -0.30650 -0.29625 -0.28863 -0.27568 -0.27191 -0.26147 -0.25761 -0.23901 -0.23483 -0.22881 -0.22144 -0.22033 -0.08426 -0.05449 -0.02697 0.01502 0.03350 0.04359 0.05570 0.06459 0.07229 0.07647 0.08627 0.08834 0.09239 0.09517 0.09884 0.10294 0.10946 0.11092 0.12006 0.12452 0.12863 0.12895 0.12968 0.13496 0.13849 0.14139 0.14568 0.14911 0.15079 0.15516 0.15651 0.16253 0.16913 0.17378 0.17566 0.17688 0.17914 0.18170 0.18542 0.19282 0.19421 0.19464 0.20583 0.20979 0.21468 0.21835 0.22443 0.22869 0.23575 0.24125 0.24866 0.25035 0.25572 0.26159 0.26889 0.27747 0.28378 0.28429 0.28667 0.29005 0.30601 0.30727 0.31954 0.32133 0.32864 0.33462 0.34213 0.34983 0.35794 0.36371 0.37011 0.37830 0.38107 0.38910 0.39320 0.39961 0.40419 0.40605 0.41094 0.41888 0.42752 0.43245 0.43993 0.44384 0.45096 0.45910 0.46076 0.47602 0.48089 0.49683 0.49775 0.50646 0.51106 0.51823 0.52471 0.53304 0.54405 0.56052 0.56634 0.57226 0.58533 0.59477 0.61411 0.61949 0.63261 0.64519 0.65350 0.67166 0.69994 0.71611 0.72022 0.74221 0.76225 0.77296 0.77844 0.78076 0.79192 0.79970 0.80638 0.82224 0.83863 0.84194 0.84880 0.86826 0.87351 0.87904 0.88169 0.89264 0.89710 0.92675 0.92906 0.93396 0.94857 0.95674 0.96677 0.97793 0.98982 1.00662 1.01426 1.03966 1.05413 1.06104 1.06447 1.07680 1.08154 1.09137 1.09571 1.09823 1.11407 1.11731 1.12640 1.13774 1.15198 1.16112 1.18396 1.18686 1.20451 1.20771 1.22113 1.24327 1.25436 1.27116 1.28265 1.29654 1.32092 1.34793 1.36659 1.39533 1.45106 1.47353 1.50169 1.56844 1.64830 1.65362 1.68492 1.71830 1.76834 1.81427 22.35339 22.36476 22.42613 22.44656 22.52679 22.56847 22.58627 22.60148 22.61717 22.63376 22.63924 22.64998 22.65492 22.66842 22.68415 22.70818 22.71276 31.45407 41.51236 41.52305 41.52418 41.53398 41.54178 41.56150 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 O O O O O O N 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 -0.312303 -0.449141 -0.453497 -0.257394 -0.216443 -0.215210 -0.355755 -0.049171 0.399692 -0.226206 -0.589108 -0.072606 -0.525590 -0.135460 -0.469557 -0.766268 -0.736316 -0.089025 -0.526741 -0.526758 0.302644 0.154430 0.154653 -0.763641 0.237993 0.251379 0.243337 0.225082 0.213924 0.266510 0.208051 0.221226 0.228138 0.238784 0.221585 0.264607 0.220692 0.218995 0.235231 0.207425 0.250712 0.326604 0.245534 0.245609 0.258369 0.248662 0.361790 0.350311 0.237714 0.247988 0.248521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.312303 -0.122538 -0.091707 -0.257394 -0.216443 -0.215210 -0.005444 0.188822 0.399692 0.025173 -0.120690 0.141318 -0.051030 0.085766 -0.002635 -0.059384 -0.074665 0.161687 -0.035598 -0.019727 0.302644 0.154430 0.154653 -0.029418 0.00000 -1.21760897e+00 -8.73577148e-01 5.59664388e-01 2.23338454e+02 -1.47807917e+00 1.95047468e+02 -6.02843602e+00 1.02787803e+01 1.88306601e+02 -11.3497 -9.6308 -0.0007 -0.0007 0.0008 3.5476 16.0358 21.9409 28.3831 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 15.5343 21.6863 28.3013 43.3678 48.0516 56.8858 69.7160 74.3857 86.6177 90.9750 136.3224 149.0200 155.6624 177.7719 188.1368 197.2282 200.0022 213.2217 250.4509 263.1972 275.4862 292.4991 294.7789 310.8452 315.8182 330.7235 353.0698 369.7442 390.5256 423.5524 432.2546 433.5093 438.0201 447.7749 471.4486 489.1788 512.8242 516.6046 531.7494 551.9132 566.2207 584.8129 591.4414 601.2304 630.3199 673.5436 724.7481 796.4554 811.2838 822.1341 835.9070 849.6315 863.3868 867.6819 872.7752 896.1236 900.1392 911.8986 939.0617 942.0666 967.3967 979.7792 989.8858 994.3687 999.5315 1013.6217 1037.3932 1039.3817 1056.2110 1078.1048 1091.5336 1096.7108 1105.4867 1118.0084 1137.2927 1146.7086 1155.3192 1158.6783 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