Gaussian 09 GINC-KIMIK2022 CBGUSER 000202417 EM64L-G09RevD.01 7-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 338.20969999999977 0 1 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25310.inp" -scrdir="/scratch/" chk=000202417.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202417 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 19 20 13 14 17 18 12 13 14 12 15 16 9 17 18 10 13 27 11 28 29 14 30 31 32 33 19 34 35 20 36 37 21 22 38 39 40 41 22 23 24 25 42 26 43 26 44 45 1.4427 1.4433 1.2115 1.2134 1.2014 1.2016 1.5119 1.4249 1.4319 1.4828 1.4942 1.4942 1.4725 1.4506 1.4474 1.5353 1.5452 1.133 1.5231 1.1083 1.116 1.5118 1.1127 1.1144 1.1169 1.1174 1.5373 1.1107 1.1158 1.5367 1.1162 1.1107 1.4985 1.5014 1.1044 1.1037 1.1035 1.1046 1.4234 1.3782 1.3781 1.4157 1.091 1.4158 1.0911 1.3898 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 12 12 13 12 12 15 9 9 17 8 8 8 10 10 13 9 9 9 11 11 28 10 10 10 14 14 30 6 6 6 7 7 32 2 2 6 3 3 6 7 7 7 19 19 34 7 7 7 20 20 36 4 4 8 5 5 8 1 1 1 15 15 38 1 1 1 16 16 40 17 17 22 18 18 21 21 21 25 22 22 26 23 23 26 24 24 25 1 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 26 26 26 20 13 14 14 15 16 16 17 18 18 10 13 27 13 27 27 11 28 29 28 29 29 14 30 31 30 31 31 7 32 33 32 33 33 6 9 9 6 11 11 19 34 35 34 35 35 20 36 37 36 37 37 8 21 21 8 22 22 15 38 39 38 39 39 16 40 41 40 41 41 22 23 23 21 24 24 25 42 42 26 43 43 26 44 44 25 45 45 112.3953 116.8979 116.6298 124.583 113.1815 113.1167 112.0648 121.7674 125.1454 112.3562 111.6889 109.9121 107.4412 110.4546 110.1777 107.0137 109.609 110.3212 110.1534 110.62 110.6642 105.4113 113.5174 111.2742 110.1817 108.5305 108.2375 104.6797 106.7903 107.2928 107.1219 113.4698 113.1027 108.6974 120.4826 123.7041 115.6452 119.5056 122.8979 117.5073 108.2642 112.8456 108.0538 109.8604 110.0683 107.7221 108.2159 108.0475 112.8408 110.1559 109.9046 107.653 123.4488 131.7921 104.7343 124.5531 130.8437 104.5692 110.6738 108.9634 102.4609 111.6881 112.186 110.4625 110.5427 102.4531 109.0081 112.2401 111.7098 110.477 109.0503 129.6956 121.2534 109.2566 129.5361 121.2068 117.6573 121.4842 120.8583 117.6788 121.4632 120.8578 121.0979 118.8717 120.0303 121.1058 118.8684 120.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 13 13 13 14 14 14 12 12 14 14 12 12 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 17 17 17 18 18 18 9 9 18 18 9 9 17 17 8 8 8 13 13 13 27 27 27 8 8 10 10 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 4 4 8 8 5 5 8 8 17 17 23 23 17 17 22 22 18 18 21 21 21 21 42 42 22 22 43 43 23 23 44 44 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 20 20 20 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 15 38 39 16 40 41 7 32 33 7 32 33 2 9 2 9 3 11 3 11 6 32 33 6 32 33 19 34 35 19 34 35 20 36 37 20 36 37 10 13 27 10 13 27 4 21 4 21 5 22 5 22 11 28 29 11 28 29 11 28 29 2 6 2 6 2 6 14 30 31 14 30 31 14 30 31 3 6 3 6 3 6 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 22 23 22 23 21 24 21 24 18 24 18 24 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 59.1452 -64.0379 178.9289 -59.3211 -179.1019 63.8333 84.2448 -37.7358 -154.3015 -80.8469 157.1725 40.6069 6.496 -178.0447 170.2752 -14.2655 -11.7087 171.6266 -175.5271 7.8081 118.1845 -123.8134 0.6008 -112.9773 5.0247 129.439 -173.3036 64.877 -54.1186 57.3198 -64.4996 176.5048 173.0572 53.7984 -65.1043 -57.5325 -176.7913 64.306 -138.2313 98.8074 -17.2969 52.3254 -70.636 173.2597 9.0907 -172.5301 179.7687 -1.8521 -9.8125 172.1113 179.8834 1.8073 178.5008 56.4549 -59.5074 -58.8472 179.1069 63.1446 59.1726 -62.8734 -178.8356 -21.4203 163.2838 -145.1051 39.599 94.9529 -80.3431 53.2946 -69.4835 174.8677 175.1616 52.3836 -63.2652 -68.3912 168.8308 53.1819 155.8564 -27.6008 -79.8662 96.6766 33.2038 -150.2534 -56.4804 65.1114 -170.2431 67.1553 -171.2529 -46.6074 -174.3857 -52.7939 71.8516 56.8523 170.5571 -64.72 174.7712 -71.524 53.1989 -66.7741 46.9307 171.6537 179.3191 -0.9923 1.133 -179.1784 -178.9283 1.307 -1.0229 179.2125 -0.0704 179.7173 -179.7902 -0.0024 -179.6425 0.1913 0.0132 179.847 179.7273 -0.1131 -0.0129 -179.8534 -0.0087 179.8611 -179.8436 0.0262 0.0174 -179.8584 179.8589 -0.0169 -0.0068 179.8676 -179.875 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15878 LenP2D= 49283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.33D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00349 0.00381 0.00578 0.00653 0.00718 0.00782 0.00800 0.00874 0.00928 0.00998 0.01180 0.01336 0.01367 0.01613 0.01717 0.01986 0.02047 0.02064 0.02125 0.02181 0.02218 0.02279 0.02550 0.03195 0.03255 0.03737 0.04030 0.04140 0.04329 0.04500 0.04960 0.04983 0.05053 0.05457 0.05488 0.05740 0.05922 0.06211 0.06282 0.06312 0.06719 0.07127 0.07684 0.08488 0.08631 0.08826 0.08846 0.08895 0.09603 0.09782 0.10887 0.11549 0.11610 0.11739 0.13068 0.13253 0.15383 0.15436 0.15999 0.16000 0.16002 0.16227 0.16502 0.18821 0.20241 0.21151 0.21556 0.21996 0.22369 0.22684 0.23160 0.24135 0.24650 0.24792 0.24961 0.25007 0.25019 0.25047 0.25242 0.26343 0.27500 0.27627 0.27929 0.28398 0.29013 0.29111 0.30367 0.30731 0.31080 0.31322 0.31851 0.31933 0.32000 0.32014 0.32044 0.32111 0.32183 0.32327 0.32414 0.32523 0.32693 0.32787 0.33133 0.33195 0.33284 0.33312 0.34091 0.34630 0.34649 0.34681 0.34696 0.35277 0.35568 0.37310 0.37851 0.38128 0.38991 0.39507 0.40781 0.41081 0.42738 0.46001 0.47797 0.49241 0.83262 0.98648 1.00566 1.04133 RFO step: Lambda=-6.26725053D-07. 1 2 3 0.00119925 0.00000113 0.00000000 0.00000068 0.00000040 0.00000040 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 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 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 2.78561 2.78841 2.38000 2.38328 2.37227 2.37285 2.88926 2.66860 2.68708 2.72085 2.79086 2.79227 2.76063 2.70049 2.69633 2.91496 2.92777 2.10012 2.90829 2.08595 2.08601 2.88144 2.09626 2.08288 2.08502 2.08298 2.90953 2.11063 2.08758 2.90739 2.08667 2.11070 2.82553 2.82987 2.10059 2.08393 2.08371 2.10004 2.67743 2.65086 2.65051 2.68189 2.06803 2.68213 2.06805 2.67993 2.06954 2.06958 1.91819 2.04656 2.04552 2.18803 2.07300 2.06942 1.98564 2.14323 2.17767 1.95575 1.97931 1.91146 1.83536 1.95529 1.90690 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0.62003 0.03837 -3.13120 3.09312 -0.07645 -0.04628 3.11158 -3.10108 0.05678 1.93374 -2.28878 -0.12252 -1.81075 0.24992 2.41618 -2.75853 1.42737 -0.66499 0.95829 -1.13899 3.05182 2.75331 0.65767 -1.43139 -0.96224 -3.05788 1.13625 -2.12871 1.95653 -0.04616 1.14599 -1.05195 -3.05464 0.09582 -3.05297 3.11952 -0.02927 -0.10179 3.04893 -3.12272 0.02800 3.14059 1.03623 -1.02813 -0.96798 -3.07234 1.14649 1.09945 -1.00491 -3.06926 -0.41242 2.75717 -2.62426 0.54533 1.56890 -1.54469 0.95612 -1.14962 3.06304 3.05113 0.94539 -1.12513 -1.14672 3.03072 0.96020 2.64708 -0.51110 -1.50423 1.62077 0.49218 -2.66601 -0.97598 1.13912 -3.02266 1.14951 -3.01857 -0.89716 -3.06146 -0.94635 1.17505 0.98176 3.02561 -1.13540 3.07056 -1.16878 0.95340 -1.14196 0.90189 3.02407 -3.13082 0.00443 0.01852 -3.12941 3.13607 -0.00158 -0.01523 3.13031 -0.00206 3.13600 -3.13795 0.00010 -3.13385 0.00373 0.00068 3.13827 3.13622 -0.00163 -0.00099 -3.13885 -0.00056 3.13870 -3.13810 0.00115 0.00111 -3.13838 3.13894 -0.00055 -0.00035 3.13915 -3.13961 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.004938 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507779e-06 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 19 20 13 14 17 18 12 13 14 12 15 16 9 17 18 10 13 27 11 28 29 14 30 31 32 33 19 34 35 20 36 37 21 22 38 39 40 41 22 23 24 25 42 26 43 26 44 45 1.4741 1.4756 1.2594 1.2612 1.2554 1.2557 1.5289 1.4122 1.4219 1.4398 1.4769 1.4776 1.4609 1.429 1.4268 1.5425 1.5493 1.1113 1.539 1.1038 1.1039 1.5248 1.1093 1.1022 1.1033 1.1023 1.5397 1.1169 1.1047 1.5385 1.1042 1.1169 1.4952 1.4975 1.1116 1.1028 1.1026 1.1113 1.4168 1.4028 1.4026 1.4192 1.0944 1.4193 1.0944 1.4182 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 12 12 13 12 12 15 9 9 17 8 8 8 10 10 13 9 9 9 11 11 28 10 10 10 14 14 30 6 6 6 7 7 32 2 2 6 3 3 6 7 7 7 19 19 34 7 7 7 20 20 36 4 4 8 5 5 8 1 1 1 15 15 38 1 1 1 16 16 40 17 17 22 18 18 21 21 21 25 22 22 26 23 23 26 24 24 25 1 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 26 26 26 20 13 14 14 15 16 16 17 18 18 10 13 27 13 27 27 11 28 29 28 29 29 14 30 31 30 31 31 7 32 33 32 33 33 6 9 9 6 11 11 19 34 35 34 35 35 20 36 37 36 37 37 8 21 21 8 22 22 15 38 39 38 39 39 16 40 41 40 41 41 22 23 23 21 24 24 25 42 42 26 43 43 26 44 44 25 45 45 109.9045 117.2595 117.1999 125.365 118.7744 118.5688 113.7688 122.7982 124.7713 112.0562 113.4061 109.5184 105.1582 112.03 109.2572 107.055 108.8251 109.4135 109.598 110.2885 110.6712 108.0287 112.9843 110.3563 111.8375 107.7142 106.9236 106.721 113.0227 104.7629 104.9758 112.0347 111.2642 110.3832 121.542 121.6158 116.8224 120.4469 122.29 117.2521 109.2557 111.4051 109.0082 108.7459 109.7634 108.6462 109.2435 109.1584 111.2553 109.7944 108.8801 108.4933 124.4874 130.0162 105.4957 125.0336 129.621 105.341 111.2313 109.5982 105.4406 109.3489 111.3094 109.8468 111.0721 105.3776 109.7719 111.3391 109.3519 109.8653 108.4487 130.0371 121.5134 108.631 129.9616 121.4068 117.5027 120.8409 121.6561 117.536 120.8426 121.621 120.9991 119.6475 119.3533 121.0419 119.6234 119.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 19 19 19 13 13 13 14 14 14 12 12 14 14 12 12 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 17 17 17 18 18 18 9 9 18 18 9 9 17 17 8 8 8 13 13 13 27 27 27 8 8 10 10 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 4 4 8 8 5 5 8 8 17 17 23 23 17 17 22 22 18 18 21 21 21 21 42 42 22 22 43 43 23 23 44 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 19 20 20 20 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 15 38 39 16 40 41 7 32 33 7 32 33 2 9 2 9 3 11 3 11 6 32 33 6 32 33 19 34 35 19 34 35 20 36 37 20 36 37 10 13 27 10 13 27 4 21 4 21 5 22 5 22 11 28 29 11 28 29 11 28 29 2 6 2 6 2 6 14 30 31 14 30 31 14 30 31 3 6 3 6 3 6 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 22 23 22 23 21 24 21 24 18 24 18 24 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 58.9057 -62.1338 179.6876 -59.0559 -179.7473 61.9996 89.5472 -32.6972 -149.0145 -85.8987 151.8568 35.5395 2.2067 -179.3864 177.2388 -4.3543 -2.824 178.3505 -177.8588 3.3157 110.8657 -131.0561 -6.9519 -103.7879 14.2903 138.3945 -158.1441 81.6856 -38.1989 54.926 -65.2443 174.8712 157.8448 37.7787 -81.9203 -55.1521 -175.2183 65.0828 -121.8858 112.1636 -2.5713 65.7021 -60.2485 -174.9833 5.3259 -174.9547 178.605 -1.6756 -5.9234 174.7684 -179.0451 1.6468 179.9756 59.4067 -58.875 -55.4208 -175.9897 65.7286 63.0365 -57.5324 -175.8142 -23.6929 157.9015 -150.4266 31.1678 89.8188 -88.5867 54.8214 -65.8355 175.526 174.8497 54.1928 -64.4457 -65.6684 173.6747 55.0362 151.823 -29.3747 -86.0267 92.7755 28.3599 -152.8378 -55.9256 65.2599 -173.1922 65.8636 -172.9509 -51.403 -175.4051 -54.2195 67.3283 56.2573 173.3626 -65.0448 175.9318 -66.9629 54.6297 -65.4241 51.6812 173.2737 -179.2886 0.3685 1.0135 -179.3295 179.791 0.0517 -0.9445 179.3163 -0.0433 179.7225 -179.7354 0.0305 -179.5968 0.1924 0.0216 179.8108 179.6383 -0.1274 -0.0722 -179.8379 -0.0297 179.8436 -179.817 0.0562 0.0638 -179.8072 179.8275 -0.0435 -0.0135 179.8579 -179.8871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 338.20969999999977 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570392 0.000000 5.573744 4.571500 0.000000 9.255897 3.836116 6.777018 0.000000 6.285382 3.622927 5.794193 4.632754 0.000000 5.180768 2.291238 2.287837 4.968229 4.343303 0.000000 2.836332 3.271413 3.244836 6.883157 4.977831 2.404105 0.000000 7.426614 2.779791 5.530780 2.338563 2.347689 3.750592 5.326931 0.000000 6.903081 2.435763 4.143643 2.904244 2.990109 2.514725 4.484453 1.472483 0.000000 6.850756 3.612160 3.647707 4.171375 3.009861 2.855363 4.631428 2.489211 1.535266 0.000000 6.771194 4.157112 2.398033 5.127506 4.362502 2.517058 4.391282 3.816615 2.499260 1.523079 0.000000 4.261752 2.743759 2.734172 6.093640 5.276695 1.511916 1.482779 4.953628 3.902313 4.303501 3.885161 0.000000 5.699459 1.211535 3.608026 3.760682 3.401932 1.424942 3.154350 2.470938 1.545166 2.530338 2.948691 2.503128 0.000000 5.670681 3.611348 1.213399 5.617435 4.750407 1.431923 3.121316 4.322077 2.931639 2.538284 1.511796 2.505405 2.529255 0.000000 2.451678 4.745954 3.351653 8.264932 6.154500 3.485450 1.494176 6.675358 5.725573 5.600651 5.067712 2.485048 4.506013 3.730103 0.000000 2.449745 3.294647 4.711749 7.108135 5.070109 3.437663 1.494215 5.587281 5.088766 5.499290 5.577840 2.484153 3.683115 4.437269 2.478434 0.000000 8.594329 3.449300 6.663037 1.201377 3.552566 4.777240 6.443915 1.450644 2.553765 3.747111 4.957053 5.896720 3.436793 5.459656 7.853207 6.565326 0.000000 7.052773 3.316528 6.149049 3.545985 1.201575 4.436075 5.445170 1.447423 2.591723 3.102684 4.547827 5.459612 3.223520 5.000056 6.760022 5.486029 2.407633 0.000000 1.442712 5.574399 4.467098 9.103433 6.227577 4.602944 2.456744 7.253651 6.501123 6.214989 5.882542 3.807033 5.401993 4.766720 1.537296 2.881569 8.518416 7.035681 0.000000 1.443327 4.444918 5.526270 8.099673 5.191751 4.565173 2.455545 6.296838 5.962517 6.122239 6.309430 3.805177 4.756923 5.317562 2.882494 1.536705 7.384878 5.860941 2.398188 0.000000 8.983959 4.260975 7.828831 2.467430 3.559958 5.885373 7.193849 2.335709 3.749865 4.757349 6.127493 6.880707 4.484966 6.625167 8.628605 7.069526 1.498478 2.385299 9.091153 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1.104699 3.413016 8.108715 6.939980 2.177419 3.861821 8.979446 8.372789 10.344878 9.253563 11.074627 10.588359 6.329807 6.514851 5.239211 5.389424 4.801264 3.639637 2.362401 1.804658 0.000000 3.434739 2.552736 5.062441 6.581074 4.010550 3.292898 2.115076 4.828394 4.559330 5.273002 5.557157 2.644889 3.184353 4.530846 3.413930 1.104221 5.856727 4.532520 3.863206 2.176465 6.237373 5.537554 7.401480 6.167302 7.880524 7.338586 5.298658 6.299513 4.960241 6.231615 6.267125 2.423182 3.666866 3.814320 4.215671 0.000000 2.776616 4.085280 5.426215 8.193212 5.704866 4.228256 2.151159 6.540418 6.069831 6.643300 6.594342 2.987123 4.586412 5.294826 2.804318 1.116937 7.571521 6.312408 3.342190 2.174108 8.019369 7.337682 9.162879 7.917390 9.632871 9.072770 6.718072 7.725282 6.340867 7.239958 7.191890 2.834592 3.625935 2.677635 3.812222 1.802573 0.000000 2.123148 5.516661 4.144108 8.837059 5.231156 4.329956 2.748807 6.681529 6.000550 5.576637 5.345466 3.954434 5.123636 4.372534 2.177209 3.292162 8.081985 6.302927 1.111582 2.680021 8.606128 7.664883 9.955807 8.245541 10.411682 9.647537 6.900674 6.539411 4.870329 6.337700 5.313652 4.827921 4.298002 3.091783 2.472036 4.065494 4.018268 0.000000 2.062669 6.704813 4.982497 10.315005 6.920399 5.466163 3.425862 8.267985 7.499140 7.168800 6.713791 4.657933 6.431237 5.528329 2.195604 3.872282 9.630960 7.951589 1.102768 3.340273 10.194393 9.287381 11.527737 9.847576 11.987352 11.225521 8.302695 8.167288 6.572979 7.597373 6.665276 5.455028 4.718500 2.470907 2.582109 4.900074 4.135290 1.812197 0.000000 2.063016 5.002596 6.569567 8.785732 5.105109 5.394825 3.425865 6.747120 6.646365 7.001640 7.319143 4.654718 5.473350 6.310034 3.874495 2.194888 7.868373 6.011088 3.339255 1.102650 7.939757 6.899840 9.040474 7.096475 9.187931 8.304922 7.557326 7.990184 6.347245 8.194698 7.754449 4.749399 5.471603 4.143119 4.899773 2.579223 2.474112 3.662708 4.115481 0.000000 2.126422 4.297126 5.303064 7.780943 3.778837 4.272217 2.746160 5.561618 5.361321 5.444954 5.798662 3.948547 4.403165 4.962652 3.291740 2.176043 6.841171 4.845433 2.681782 1.111296 7.038624 5.965001 8.272742 6.329130 8.536388 7.674349 6.363182 6.404196 4.685244 6.765201 6.132558 4.354663 4.799569 4.021705 4.059959 2.473725 3.092248 2.464779 3.666019 1.812071 0.000000 11.072754 6.029040 9.656257 3.068567 5.768493 7.694277 9.305461 4.243337 5.469375 6.504983 7.784605 8.710846 6.317117 8.399462 10.715510 9.118290 2.932829 4.541982 11.182333 9.698154 2.177011 3.453308 1.094352 3.975270 2.200436 3.468417 5.325463 6.253745 6.842250 7.751729 8.625101 8.302825 9.538210 11.423159 10.920738 8.084152 9.808949 10.728856 12.274443 9.892637 9.134352 0.000000 7.882989 5.458355 8.748774 5.765504 3.060094 6.930781 7.392144 4.240149 5.490756 5.991228 7.419396 7.632993 5.810342 7.675796 8.563905 6.814917 4.537303 2.932860 8.340341 6.577821 3.452283 2.176871 3.975290 1.094364 3.468670 2.200190 6.286392 6.166546 5.452642 8.078323 7.969470 7.548657 8.686039 9.375755 9.035849 5.991363 7.667777 7.768382 9.353295 6.532461 5.788555 5.069552 0.000000 11.605036 7.365909 11.260381 5.361022 6.358138 9.225272 10.388476 5.721982 7.146720 8.056498 9.489584 10.100560 7.830874 10.019454 11.777040 9.911343 4.785797 5.369815 11.968170 10.182228 3.409975 3.894193 2.179707 3.454114 1.095154 2.175584 7.312696 7.863110 8.080335 9.681281 10.243707 9.700629 11.061946 12.491736 12.145179 8.868151 10.595342 11.490818 13.052481 10.146890 9.572568 2.535345 4.365443 0.000000 10.244285 7.143046 10.889049 6.359458 5.354175 8.922102 9.602270 5.720160 7.154084 7.857618 9.344033 9.661658 7.634805 9.729229 10.876328 8.954509 5.365451 4.787190 10.768137 8.871551 3.892547 3.410067 3.453520 2.179573 2.175397 1.095172 7.677833 7.828651 7.542270 9.810980 9.978678 9.392076 10.710579 11.623080 11.357842 8.009602 9.687838 10.252380 11.802543 8.707570 8.190464 4.365374 2.534512 2.491528 0.000000 0.3634599 0.1197426 0.0999020 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= 281 282 282 282 283 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15853 LenP2D= 49126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1235.64940071083 -1235.76846320244 -0.119062491613 -1235.98566677978 -0.217203577338 -1234.92532734349 1.060339436292 -1236.05224703184 -1.126919688351 -1236.14389084905 -0.091643817208 -1236.14926386243 -0.005373013381 -1236.14946024306 -0.000196380629 -1236.14947844650 -0.000018203444 -1236.14955218757 -0.000073741066 -1236.14955825107 -0.000006063500 -1236.14955485127 0.000003399794 -1236.14956023909 -0.000005387823 -1236.14956040704 -0.000000167943 -1236.14956040922 -0.000000002180 -1236.14956040982 -0.000000000604 -1236.14956040993 -0.000000000107 -1236.14956040988 0.000000000052 -1236.14956041 18 1.231288802163e+03 -7.624379919659e+03 2.788354919748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 1.78347870e+00 9.57362224e-02 1.50766041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012862314 -0.015052397 -0.002636648 0.017258316 -0.047170738 -0.046842383 -0.066089415 0.015096493 0.014787413 0.006286521 0.064182317 -0.045297890 -0.047151278 -0.038591810 0.051876728 0.006157942 0.002605970 0.001047190 -0.011226821 0.003599588 -0.017354323 0.001855582 -0.000545317 -0.006671666 0.009021822 0.001942726 0.001522942 0.004948436 -0.004717568 0.010995194 0.001925276 0.008012315 0.013316213 0.005014975 0.002606481 0.005195287 -0.019301986 0.046402749 0.036997523 0.052045225 -0.010412722 -0.019350348 0.003394219 0.007018357 0.011898403 0.014409037 -0.000538449 0.004828142 -0.012818519 -0.063368788 0.050250259 0.044893918 0.044133609 -0.054838383 -0.010000586 0.002582682 -0.000127268 0.001745029 -0.005579405 -0.008193673 -0.016864692 0.001519193 0.009177643 -0.008816570 0.017249697 -0.005629178 0.013051057 0.000862273 -0.008704272 0.004942819 -0.013669513 0.005749388 0.010145429 0.008584858 -0.011989893 -0.002292218 -0.014246838 0.010491782 0.000119925 -0.012510868 0.005501825 -0.000951432 0.000930238 -0.003282850 -0.000034526 0.006313986 -0.005676863 -0.000375472 -0.002491443 -0.002388492 -0.000991251 -0.001679461 -0.007138007 -0.000969645 -0.000862188 0.009367571 0.006450569 -0.006960259 0.003901817 -0.001038624 -0.002323049 -0.003218851 0.000890929 -0.005517979 -0.003446678 -0.006951288 -0.000588313 0.001935547 -0.004052992 0.000013339 -0.001061248 0.001994505 0.005101894 0.003619546 -0.000037523 0.006746754 0.003537205 0.007193899 0.001450216 -0.001807225 0.006096165 0.002099224 0.000266114 0.000269459 0.002019306 -0.001456221 -0.001453281 -0.001155592 0.001675976 0.002263224 -0.001240714 -0.000722859 0.001906155 -0.001850854 -0.000104490 0.066089415 0.018824564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1236.17415444154 -1236.17424121323 -0.000086771685 -1236.17424078795 0.000000425279 -1236.17472502514 -0.000484237193 -1236.17472319450 0.000001830643 -1236.17472632469 -0.000003130189 -1236.17473277734 -0.000006452657 -1236.17473297247 -0.000000195131 -1236.17473297680 -0.000000004324 -1236.17473297814 -0.000000001345 -1236.17473297834 -0.000000000194 -1236.17473297838 -0.000000000039 -1236.17473297843 -0.000000000059 -1236.17473298 13 1.230450411672e+03 -7.600581719854e+03 2.776882890458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782039 -18.779820 -18.768919 -18.765450 -18.749449 -14.069313 -14.061092 -13.993676 -10.038558 -10.037944 -10.032322 -10.029441 -9.981004 -9.964916 -9.950006 -9.949347 -9.945051 -9.944673 -9.943515 -9.943222 -9.932000 -9.930844 -9.929096 -9.928766 -9.916814 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85935 0.94986 0.90184 1.05909 1.09030 1.24985 0.27261 0.32996 0.40864 1.13252 0.85914 0.97418 0.86717 1.31361 1.02566 1.03603 0.43417 0.30286 0.28121 1.13253 0.85915 0.97477 0.86347 1.06891 1.11493 1.19051 0.23255 0.39387 0.40602 1.13255 0.85912 0.97906 0.85691 1.26607 1.06257 1.03865 0.42208 0.24133 0.34272 1.13254 0.85912 0.97790 0.86115 1.13781 1.22024 1.01036 0.30229 0.37066 0.32531 1.15935 0.83079 0.83497 0.72247 0.96906 1.05701 1.02464 0.06011 0.26893 0.22218 1.15916 0.83123 0.81356 0.67070 1.02619 0.90538 1.14641 0.16596 0.02680 0.32193 1.15922 0.83092 0.82143 0.73986 0.98459 0.99311 1.10281 0.16230 0.11390 0.35436 1.17428 0.81403 0.72728 0.62478 0.80410 0.90270 0.91660 0.00151 0.11102 0.06006 1.17424 0.81424 0.72105 0.64672 0.88951 0.92865 0.86009 0.12825 0.19559 0.09070 1.17422 0.81416 0.72385 0.65823 0.86771 0.90325 0.92488 0.05350 0.15168 0.22646 1.17434 0.81425 0.73902 0.67141 0.85993 0.86109 0.89163 0.13564 0.08973 0.16576 1.17457 0.81401 0.79365 0.27382 0.86923 0.78595 0.81457 0.05647 0.08861 0.11294 1.17460 0.81407 0.79743 0.26581 0.89394 0.76685 0.80070 0.03056 0.10965 0.14042 1.17431 0.81422 0.73423 0.61779 0.80915 0.93735 0.89560 0.09339 0.13851 0.13883 1.17431 0.81421 0.73411 0.61908 0.95041 0.80650 0.88650 0.19360 0.03477 0.13615 1.17454 0.81387 0.79461 0.22996 0.84880 0.88166 0.75509 0.18594 0.07536 0.15548 1.17454 0.81381 0.79272 0.23837 0.89293 0.82566 0.76710 0.09337 0.14661 0.13423 1.17442 0.81415 0.74590 0.60557 0.95327 0.75289 0.87760 0.19676 0.05816 0.12831 1.17442 0.81415 0.74579 0.60868 0.74844 0.93771 0.89815 0.08821 0.15779 0.13847 1.17430 0.81376 0.75014 0.50156 0.91234 0.88404 0.82812 -0.05355 -0.10168 0.11118 1.17431 0.81376 0.75050 0.50601 0.88042 0.92284 0.82036 -0.04004 -0.13358 0.11250 1.17439 0.81401 0.75578 0.56080 0.89431 0.92156 0.79231 0.09175 0.14648 0.20130 1.17439 0.81402 0.75563 0.55964 0.89723 0.91847 0.79279 0.10445 0.13195 0.20438 1.17444 0.81415 0.75957 0.52567 0.91728 0.88955 0.78756 0.16666 -0.01385 0.18931 1.17444 0.81415 0.75970 0.52552 0.89105 0.92069 0.78211 0.04203 0.13397 0.16610 0.50264 0.21368 0.51193 0.25016 0.50864 0.22096 0.50591 0.25313 0.50706 0.23173 0.51074 0.23769 0.51070 0.24032 0.51161 0.28790 0.51036 0.24469 0.51036 0.24073 0.51150 0.28844 0.51206 0.29563 0.51587 0.27299 0.51594 0.27403 0.51122 0.28539 0.51070 0.21885 0.51064 0.21856 0.51400 0.24542 0.51400 0.24531 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 O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253934 -0.226541 -0.236725 -0.201077 -0.197370 -0.149515 -0.067316 -0.262499 -0.136377 -0.449032 -0.497935 -0.402802 0.216176 0.205956 -0.353387 -0.349634 0.084691 0.120686 -0.307039 -0.311808 0.179790 0.192919 -0.352698 -0.352953 -0.210319 -0.209755 0.283677 0.237914 0.270398 0.240958 0.261219 0.251565 0.248984 0.200486 0.244951 0.248902 0.200064 0.192301 0.211145 0.210030 0.203391 0.270445 0.270808 0.240579 0.240682 0.00000 1.90238372e+00 1.96220515e-01 1.94597316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8354 0.4987 0.4946 4.8861 -139.5398 -154.2475 -152.2146 -18.8096 4.9277 6.4568 9.1275 -5.5802 -3.5473 -18.8096 4.9277 6.4568 231.0303 13.4578 11.5403 83.6303 -45.3948 -52.1047 -4.5343 10.7615 1.6996 14.1142 -9340.3434 -2969.6402 -943.3113 -529.1944 188.1620 -310.0540 -29.8243 399.0395 -78.1119 -2468.8173 -1836.4131 -660.0404 -31.1809 257.1474 12.4993 0 -1236.174733 3.065E-9 6.903E-5 6.7860469,-4.1487349,-2.6373121,-13.9844798,3.6636243,4.8004415 C01 [X(C18H19N3O5)] 1.9023837 0.1962205 0.1945973 @ 0.000004592 0.000029746 -0.000010662 -0.000006899 0.000052043 0.000043472 0.000143710 -0.000132162 0.000075230 0.000003717 -0.000117712 0.000161846 0.000010823 -0.000028488 -0.000147696 0.000009178 -0.000035140 0.000053453 0.000034984 -0.000059901 -0.000081229 -0.000053033 0.000049234 0.000011272 0.000019710 -0.000013857 -0.000049754 0.000007035 0.000068903 0.000042084 -0.000036426 -0.000119637 0.000004470 -0.000063529 -0.000012354 -0.000026308 -0.000017270 -0.000099672 0.000028384 -0.000085952 0.000343907 -0.000213126 0.000019964 -0.000003692 0.000003036 -0.000058116 -0.000019887 -0.000015233 -0.000020721 0.000030032 -0.000353987 0.000072975 0.000042600 0.000323876 0.000014939 -0.000020378 0.000044218 0.000016369 -0.000001731 0.000043035 0.000058810 0.000085244 0.000027365 -0.000050778 -0.000113978 -0.000035750 -0.000016198 -0.000023240 0.000044291 0.000006344 0.000024382 -0.000025555 -0.000017323 -0.000011865 0.000007647 0.000008297 0.000006946 0.000010623 0.000001698 0.000011074 -0.000006723 0.000005223 -0.000012892 -0.000003844 0.000014350 -0.000007364 0.000007207 -0.000019877 0.000006318 -0.000008291 0.000022232 0.000013888 0.000010656 -0.000019528 -0.000014070 0.000028600 0.000008550 0.000029807 -0.000047020 0.000026194 0.000027773 0.000017508 -0.000031136 0.000035300 -0.000027398 0.000023451 0.000023670 -0.000007485 0.000017829 0.000006186 0.000030989 -0.000016602 0.000002319 -0.000000298 0.000001320 -0.000011931 -0.000005198 -0.000026254 -0.000005928 0.000019497 -0.000003045 -0.000012017 0.000005023 -0.000001786 -0.000000375 0.000000250 -0.000020244 0.000007585 0.000008885 -0.000000929 -0.000023331 0.000008780 0.000013350 0.000004645 0.000003857 338.20969999999977 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000202417 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H19N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20969999999977 0 1 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23277.inp" -scrdir="/scratch/" chk=000202417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202417 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000096 0.096812 0.025818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.909283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.0736905768 298 700 298 94 94 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20969999999977 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673701 0.000000 5.586309 4.661903 0.000000 9.491722 4.108568 6.921226 0.000000 5.838516 3.301223 5.703674 4.708150 0.000000 5.168223 2.332633 2.330234 5.170664 4.060656 0.000000 2.870797 3.407931 3.341139 7.233107 4.774728 2.476404 0.000000 7.392679 2.760211 5.566609 2.376891 2.381075 3.721967 5.456681 0.000000 6.921655 2.456082 4.205401 2.939404 2.987945 2.523688 4.650213 1.460863 0.000000 6.922251 3.692723 3.693796 4.057435 3.249712 2.862658 4.882265 2.510748 1.542532 0.000000 6.857498 4.204799 2.443390 5.045421 4.515277 2.516458 4.606432 3.832311 2.505989 1.539001 0.000000 4.307193 2.786371 2.773979 6.363172 4.927800 1.528932 1.439810 4.940940 3.927045 4.355048 3.913921 0.000000 5.745635 1.259443 3.646326 3.963930 3.178976 1.412160 3.287361 2.459039 1.549308 2.563707 2.945450 2.511903 0.000000 5.705430 3.654909 1.261178 5.694058 4.662343 1.421943 3.261025 4.315326 2.944282 2.554635 1.524794 2.519337 2.518039 0.000000 2.487419 4.862890 3.430482 8.557160 5.904987 3.536751 1.476860 6.744449 5.836953 5.778640 5.241932 2.510239 4.595516 3.845241 0.000000 2.485319 3.418617 4.776678 7.464628 4.667252 3.473634 1.477607 5.639679 5.182833 5.658610 5.712437 2.508217 3.780398 4.514530 2.474572 0.000000 8.679767 3.585856 6.733382 1.255351 3.569278 4.853942 6.674218 1.429039 2.537308 3.654147 4.894212 6.021909 3.532077 5.473980 8.019054 6.768675 0.000000 6.862045 3.130481 6.125295 3.565725 1.255656 4.282299 5.441923 1.426837 2.558803 3.216991 4.620424 5.294049 3.099034 4.951600 6.701901 5.354446 2.368411 0.000000 1.474084 5.637751 4.412252 9.270064 5.878639 4.535025 2.459965 7.210820 6.493804 6.263614 5.936692 3.778954 5.402211 4.753326 1.539657 2.887844 8.563158 6.884637 0.000000 1.475564 4.481553 5.497206 8.293538 4.663421 4.483889 2.459450 6.212049 5.923135 6.151118 6.342010 3.775886 4.741935 5.293133 2.889485 1.538526 7.431040 5.612122 2.414799 0.000000 9.020348 4.336089 7.883114 2.495072 3.592005 5.917312 7.384981 2.327982 3.737976 4.719656 6.105134 6.953767 4.544643 6.632572 8.754194 7.218666 1.495204 2.367617 9.108372 7.678845 0.000000 8.028567 4.118620 7.580406 3.589094 2.493475 5.646602 6.752652 2.325720 3.745966 4.524888 5.975920 6.589397 4.350729 6.381927 8.064098 6.468613 2.363018 1.497506 8.212443 6.690494 1.416837 0.000000 10.265298 5.541453 9.246749 3.206765 4.882464 7.253333 8.690605 3.705756 5.072788 6.058714 7.430928 8.240967 5.862257 7.992213 10.085973 8.427875 2.627149 3.707649 10.436111 8.881784 1.402776 2.460271 0.000000 8.426561 5.193875 8.717755 4.880442 3.200911 6.801219 7.573787 3.703070 5.085265 5.749103 7.214831 7.608764 5.555762 7.566676 8.839851 7.082765 3.702666 2.628276 8.796147 7.072341 2.458829 1.402591 2.880972 0.000000 10.580049 6.376603 10.205263 4.594286 5.268431 8.185840 9.344503 4.683813 6.125308 7.019632 8.462243 9.078857 6.802684 8.970201 10.719819 8.906975 3.859722 4.275877 10.904018 9.171091 2.412587 2.799187 1.419196 2.470125 0.000000 9.747517 6.230592 9.973172 5.269490 4.589410 7.992209 8.852863 4.682462 6.130111 6.890004 8.369433 8.802723 6.674561 8.786387 10.163648 8.310192 4.271544 3.861891 10.166940 8.360268 2.797516 2.412961 2.469495 1.419320 1.418157 0.000000 7.809868 2.949670 4.518478 2.415427 4.033868 2.993889 5.332053 2.053833 1.111335 2.178356 2.761148 4.363824 2.155316 3.309654 6.503095 5.935528 2.529328 3.407248 7.325821 6.835271 3.964564 4.339359 5.152125 5.733994 6.368785 6.608769 0.000000 7.952917 4.564408 4.568487 3.900540 3.774594 3.920273 5.985194 2.767557 2.174801 1.103836 2.182908 5.432055 3.511756 3.503357 6.854943 6.732928 3.612127 3.540795 7.288719 7.172085 4.653539 4.620339 5.885778 5.832650 6.877137 6.854592 2.488345 0.000000 6.261238 3.846488 3.879128 4.748657 2.595395 3.095270 4.611992 2.766419 2.177199 1.103867 2.187796 4.419905 2.852345 2.865909 5.438678 5.279615 4.084625 2.949434 5.666845 5.513389 4.867780 4.349104 6.236920 5.402119 7.010364 6.660259 3.090905 1.786394 0.000000 7.772389 4.581420 2.920387 4.826029 5.308969 3.026763 5.322907 4.155624 2.799857 2.187872 1.109294 4.388825 3.366891 2.141223 5.984923 6.445245 4.956273 5.193034 6.841880 7.234376 6.311426 6.424112 7.551850 7.743297 8.705234 8.787385 2.593498 2.493748 3.104935 0.000000 7.068429 5.189254 2.572396 5.971277 5.063097 3.363876 5.103897 4.688521 3.484741 2.201220 1.102213 4.608997 3.940833 2.125636 5.479813 6.286638 5.780943 5.321855 6.011187 6.733723 6.914887 6.690680 8.238332 7.853470 9.211657 9.044436 3.792793 2.577189 2.524231 1.774532 0.000000 4.801791 2.366962 3.753380 6.092258 5.115835 2.101125 2.117170 4.908422 4.064188 4.841799 4.586987 1.103343 2.548774 3.342041 3.322399 2.590981 5.805610 5.302545 4.556199 4.065382 6.690892 6.435539 7.885727 7.441949 8.727333 8.533042 4.378137 5.875481 4.997389 4.919892 5.421749 0.000000 4.797367 3.749648 2.379966 7.003198 5.898636 2.103239 2.106939 5.762855 4.587514 4.847579 4.061673 1.102265 3.325057 2.571317 2.568248 3.348989 6.804121 6.247363 4.033254 4.556696 7.851575 7.569248 9.137237 8.640193 10.046369 9.827217 4.861594 5.880016 5.020982 4.391629 4.642178 1.810949 0.000000 2.781135 5.443710 4.182227 9.277060 6.834428 4.284751 2.152341 7.588197 6.681444 6.754140 6.156908 2.989689 5.331423 4.688525 1.116896 2.807633 8.793888 7.578061 2.173312 3.348380 9.531420 8.884384 10.824605 9.641648 11.458226 10.925526 7.264180 7.840393 6.484839 6.798707 6.438203 3.566342 2.855213 0.000000 3.435760 5.184296 2.604974 8.549052 6.190347 3.402805 2.112874 6.824368 5.746874 5.485394 4.696603 2.647904 4.663387 3.312121 1.104699 3.413016 8.108715 6.939980 2.177419 3.861821 8.979446 8.372789 10.344877 9.253563 11.074628 10.588359 6.329806 6.514851 5.239211 5.389424 4.801264 3.639637 2.362401 1.804658 0.000000 3.434738 2.552736 5.062441 6.581074 4.010550 3.292897 2.115076 4.828393 4.559330 5.273001 5.557156 2.644889 3.184353 4.530845 3.413931 1.104221 5.856726 4.532520 3.863206 2.176465 6.237372 5.537554 7.401479 6.167302 7.880524 7.338586 5.298658 6.299513 4.960241 6.231614 6.267125 2.423182 3.666866 3.814320 4.215671 0.000000 2.776616 4.085279 5.426215 8.193212 5.704867 4.228256 2.151159 6.540418 6.069831 6.643299 6.594343 2.987123 4.586412 5.294826 2.804318 1.116937 7.571520 6.312408 3.342190 2.174108 8.019368 7.337682 9.162878 7.917390 9.632871 9.072770 6.718071 7.725282 6.340867 7.239957 7.191891 2.834592 3.625936 2.677635 3.812223 1.802573 0.000000 2.123148 5.516661 4.144108 8.837058 5.231156 4.329956 2.748807 6.681528 6.000550 5.576637 5.345465 3.954434 5.123636 4.372533 2.177209 3.292162 8.081984 6.302927 1.111583 2.680021 8.606128 7.664883 9.955806 8.245541 10.411682 9.647537 6.900673 6.539411 4.870329 6.337700 5.313652 4.827920 4.298002 3.091782 2.472036 4.065494 4.018268 0.000000 2.062669 6.704814 4.982498 10.315006 6.920400 5.466163 3.425863 8.267986 7.499140 7.168801 6.713791 4.657933 6.431237 5.528329 2.195604 3.872282 9.630960 7.951589 1.102768 3.340274 10.194393 9.287382 11.527738 9.847577 11.987353 11.225522 8.302695 8.167289 6.572979 7.597373 6.665277 5.455029 4.718500 2.470907 2.582110 4.900074 4.135291 1.812197 0.000000 2.063015 5.002595 6.569568 8.785732 5.105109 5.394825 3.425864 6.747119 6.646365 7.001640 7.319143 4.654718 5.473350 6.310033 3.874495 2.194888 7.868373 6.011088 3.339255 1.102649 7.939757 6.899840 9.040474 7.096475 9.187931 8.304922 7.557325 7.990184 6.347244 8.194698 7.754449 4.749399 5.471603 4.143119 4.899773 2.579223 2.474112 3.662707 4.115481 0.000000 2.126421 4.297126 5.303065 7.780943 3.778837 4.272217 2.746160 5.561618 5.361321 5.444954 5.798663 3.948547 4.403165 4.962652 3.291740 2.176043 6.841171 4.845434 2.681782 1.111295 7.038625 5.965002 8.272742 6.329130 8.536389 7.674349 6.363182 6.404197 4.685244 6.765201 6.132559 4.354664 4.799569 4.021705 4.059959 2.473725 3.092248 2.464779 3.666019 1.812070 0.000000 11.072754 6.029039 9.656257 3.068567 5.768493 7.694277 9.305461 4.243338 5.469376 6.504983 7.784605 8.710846 6.317117 8.399462 10.715511 9.118290 2.932830 4.541983 11.182333 9.698154 2.177011 3.453309 1.094352 3.975270 2.200436 3.468417 5.325463 6.253746 6.842250 7.751729 8.625101 8.302825 9.538210 11.423159 10.920739 8.084151 9.808949 10.728856 12.274444 9.892638 9.134353 0.000000 7.882989 5.458354 8.748774 5.765504 3.060093 6.930781 7.392143 4.240149 5.490756 5.991227 7.419396 7.632993 5.810341 7.675796 8.563905 6.814917 4.537302 2.932860 8.340341 6.577820 3.452282 2.176870 3.975290 1.094363 3.468670 2.200189 6.286392 6.166547 5.452641 8.078323 7.969470 7.548657 8.686039 9.375755 9.035849 5.991363 7.667776 7.768382 9.353295 6.532461 5.788556 5.069552 0.000000 11.605036 7.365909 11.260381 5.361022 6.358138 9.225271 10.388476 5.721982 7.146720 8.056498 9.489583 10.100560 7.830874 10.019454 11.777041 9.911343 4.785797 5.369815 11.968170 10.182228 3.409975 3.894193 2.179707 3.454115 1.095153 2.175585 7.312696 7.863110 8.080335 9.681281 10.243707 9.700629 11.061946 12.491736 12.145179 8.868151 10.595342 11.490818 13.052482 10.146891 9.572569 2.535345 4.365443 0.000000 10.244285 7.143046 10.889049 6.359459 5.354175 8.922102 9.602270 5.720160 7.154084 7.857618 9.344033 9.661658 7.634805 9.729229 10.876328 8.954509 5.365451 4.787191 10.768137 8.871551 3.892547 3.410067 3.453520 2.179573 2.175397 1.095172 7.677833 7.828651 7.542270 9.810980 9.978679 9.392076 10.710579 11.623080 11.357843 8.009602 9.687838 10.252380 11.802544 8.707570 8.190464 4.365375 2.534512 2.491529 0.000000 C18H19N3O5 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 0 338.20969999999977 AuxInfo=1/0/N:25,26,23,24,10,11,15,16,19,20,12,21,22,9,14,17,18,13,7,6,8,3,4,5,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1NNNCCCCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s7;s2s6s9;s3s6s11;s7;s7;s4s8;s5s8;s1s15;s1s16;s17;s18s21;s21;s22;s23;s24s25;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634599 0.1197426 0.0999020 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= 18915 NPrTT= 97623 LenC2= 15853 LenP2D= 49126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1235.65820112022 -1235.75560795758 -0.097406837365 -1236.01075066312 -0.255142705540 -1234.86049483462 1.150255828501 -1236.07535552087 -1.214860686252 -1236.16856850733 -0.093212986455 -1236.17416675684 -0.005598249511 -1236.17443613606 -0.000269379222 -1236.17446317417 -0.000027038112 -1236.17471683825 -0.000253664077 -1236.17471780114 -0.000000962889 -1236.17471280506 0.000004996075 -1236.17472513861 -0.000012333553 -1236.17472538613 -0.000000247513 -1236.17472539759 -0.000000011466 -1236.17472539830 -0.000000000713 -1236.17472539835 -0.000000000041 -1236.17472539833 0.000000000016 -1236.17472540 18 1.230450423725e+03 -7.600581545318e+03 2.776882705618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 5.29D+02 1.24D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.84D+02 4.00D+00. 135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 7.69D-01 7.84D-02. 135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.37D-04 1.88D-03. 105 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 8.65D-08 2.60D-05. 12 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.21D-11 2.10D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 3.25D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 660 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.910 26.239 229.072 25.531 -9.090 158.114 509.981 34.453 466.409 99.154 -50.852 309.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7617.500S Tue Nov 7 20:54:12 2017 -18.78203 -18.77981 -18.76894 -18.76545 -18.74944 -14.06932 -14.06109 -13.99366 -10.03855 -10.03794 -10.03233 -10.02946 -9.98101 -9.96491 -9.95001 -9.94935 -9.94506 -9.94468 -9.94352 -9.94322 -9.93200 -9.93084 -9.92910 -9.92877 -9.91681 -9.91517 -1.00061 -0.98772 -0.98015 -0.97135 -0.92202 -0.89995 -0.87667 -0.83533 -0.82003 -0.77109 -0.73254 -0.71708 -0.69231 -0.68399 -0.67087 -0.62997 -0.61822 -0.60342 -0.58957 -0.57980 -0.57695 -0.56758 -0.53409 -0.50668 -0.49454 -0.48617 -0.47450 -0.46716 -0.45173 -0.44434 -0.43661 -0.43203 -0.42136 -0.42043 -0.41791 -0.41288 -0.41237 -0.40820 -0.40327 -0.39639 -0.38887 -0.38552 -0.38048 -0.37058 -0.36586 -0.36401 -0.35588 -0.35445 -0.35349 -0.35186 -0.34271 -0.34020 -0.33660 -0.33151 -0.32320 -0.30755 -0.30225 -0.26702 -0.26329 -0.25741 -0.25448 -0.25333 -0.24773 -0.23976 -0.23563 -0.22413 -0.19805 -0.16648 -0.13126 -0.08792 -0.08435 -0.03146 -0.02900 0.00262 0.05227 0.06048 0.07687 0.07989 0.08492 0.09103 0.09456 0.09694 0.10110 0.10355 0.10646 0.10764 0.11885 0.12012 0.12513 0.13131 0.13829 0.13958 0.14173 0.14638 0.14853 0.15220 0.15361 0.16038 0.16476 0.16650 0.16931 0.17607 0.18119 0.18163 0.18613 0.19639 0.19794 0.20371 0.20830 0.21231 0.21512 0.22241 0.23033 0.23719 0.23878 0.24580 0.24986 0.25431 0.25805 0.26570 0.26686 0.28514 0.28864 0.29351 0.29721 0.30304 0.30667 0.30717 0.31289 0.31451 0.31705 0.32660 0.33190 0.33703 0.34081 0.34457 0.34782 0.35350 0.35455 0.36033 0.36251 0.36727 0.37329 0.37443 0.38716 0.39670 0.39854 0.40327 0.41310 0.41781 0.42673 0.42800 0.43439 0.43553 0.44358 0.45190 0.45962 0.46656 0.46971 0.48173 0.48954 0.49477 0.50277 0.50764 0.51467 0.52295 0.52736 0.54203 0.54685 0.56176 0.57104 0.59277 0.59679 0.61462 0.63239 0.64667 0.65586 0.66142 0.68043 0.69198 0.69785 0.70866 0.73601 0.74059 0.76101 0.76754 0.77649 0.79234 0.79505 0.80526 0.81320 0.84081 0.84238 0.85613 0.86089 0.86556 0.87529 0.89204 0.89818 0.90938 0.91345 0.91873 0.92723 0.94046 0.95327 0.96588 0.97263 0.97997 0.99153 0.99519 1.00853 1.01498 1.02764 1.04901 1.06778 1.08139 1.10095 1.10782 1.11782 1.13231 1.13877 1.15050 1.15427 1.15589 1.16134 1.18271 1.19046 1.19425 1.20430 1.21746 1.23487 1.25413 1.25630 1.29190 1.35072 1.37991 1.43214 1.46400 1.48697 1.54443 1.55245 1.66015 1.69453 1.71443 1.73083 1.75044 22.24165 22.38006 22.44382 22.45904 22.46601 22.53394 22.54137 22.55096 22.55880 22.56194 22.57114 22.61783 22.62191 22.64365 22.66017 22.66238 22.66317 22.76172 31.49673 31.50873 31.52230 41.51726 41.53080 41.54265 41.54775 41.56032 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 O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253884 -0.226453 -0.236584 -0.201194 -0.197383 -0.149119 -0.067038 -0.262635 -0.136453 -0.449079 -0.497853 -0.402955 0.216153 0.205294 -0.353725 -0.349765 0.085082 0.120795 -0.306958 -0.311860 0.179790 0.192934 -0.352815 -0.353050 -0.210295 -0.209730 0.283644 0.237910 0.270436 0.240948 0.261221 0.251626 0.248996 0.200550 0.244995 0.248935 0.200125 0.192289 0.211147 0.210037 0.203404 0.270465 0.270817 0.240563 0.240671 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 25 26 O O O O O N N N C C C C C C C C C C C C C C C C C C -0.253884 -0.226453 -0.236584 -0.201194 -0.197383 -0.149119 -0.067038 -0.262635 0.147191 0.059267 0.004316 0.097667 0.216153 0.205294 0.091819 0.099296 0.085082 0.120795 0.096478 0.101582 0.179790 0.192934 -0.082351 -0.082233 0.030268 0.030942 0.00000 1.88126290e+00 -2.01392162e-01 -3.41830967e-01 2.92909627e+02 2.62388139e+01 2.29071595e+02 2.55309875e+01 -9.09045166e+00 1.58114452e+02 -3.5423 -0.0005 0.0006 0.0007 6.7730 9.1303 11.0796 20.9725 33.5482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5402 20.6949 33.5112 38.6366 51.7720 69.4805 86.0268 112.8279 128.3983 142.6904 147.7512 182.9594 205.0174 210.4169 219.3118 237.5989 244.2333 261.6266 296.1415 338.3320 359.1539 381.6179 390.0780 407.2946 417.2268 426.4656 448.9856 455.3445 460.7052 473.1408 522.8933 530.0589 562.4861 581.4512 598.0645 599.3547 658.6970 662.3793 670.3383 682.9931 706.1820 718.6309 754.3621 772.2739 788.6939 797.6833 801.0238 842.1266 848.6734 855.9372 873.4303 887.6150 908.2442 920.1028 975.9726 984.3801 996.6477 1003.4836 1007.8831 1014.7601 1025.8336 1034.0211 1053.7158 1058.7409 1072.5722 1081.6921 1091.6885 1096.6844 1101.2977 1157.9051 1166.3369 1169.9323 1172.8452 1175.2499 1193.7313 1210.3062 1214.6103 1240.8030 1270.3394 1276.8289 1284.5443 1292.7680 1304.4661 1324.6257 1329.2349 1331.6982 1337.0088 1339.6142 1351.1912 1364.0338 1365.2326 1374.6596 1386.3370 1401.5195 1416.9587 1443.8217 1448.5556 1449.3230 1452.8141 1453.9365 1454.7748 1458.4890 1466.5260 1480.4132 1581.3971 1614.5789 1618.4739 1626.3022 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1.0661 1.0661 1.0812 1.0679 1.0603 1.0585 1.0908 1.0914 1.0969 1.0967 1.0983 1.1022 1.1070 1.0866 1.0907 1.0957 1.1004 0.0003 0.0015 0.0033 0.0046 0.0097 0.0151 0.0235 0.0401 0.0647 0.0654 0.0869 0.1394 0.0980 0.0733 0.1305 0.1035 0.2204 0.0884 0.3423 0.6950 0.4782 0.1806 0.2697 0.4433 0.3385 0.2936 0.8494 0.5945 0.5121 0.3203 1.1433 1.2552 0.8553 0.5096 1.1729 0.6214 1.2329 1.3167 1.3778 1.8316 1.1691 0.9665 1.5567 1.5274 1.9130 0.6441 1.4727 0.7253 1.1388 1.1639 1.8392 1.4263 0.6810 1.3829 0.7930 1.5568 1.5482 1.4732 0.8078 1.3164 1.4671 1.7399 1.8787 1.4321 1.7754 2.4825 2.0774 1.7045 1.5708 2.1030 1.5771 1.0012 1.5556 1.2370 0.9147 1.9856 1.6819 1.2579 2.2558 1.2215 1.4568 2.0931 1.5630 1.4323 1.5545 1.3900 1.6181 1.3531 6.9720 1.7030 1.4806 1.7135 1.6108 1.4704 7.3071 1.3326 1.3398 1.3544 1.4080 3.2946 3.0865 1.3529 1.4008 1.4016 17.1792 11.8364 12.1703 15.9574 18.1294 20.4885 5.2505 5.2682 5.4844 5.5035 5.6186 5.6110 5.7110 5.7292 5.9898 6.0166 6.1268 6.1391 6.1492 6.1982 6.2529 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