Gaussian 09 GINC-KIMIK2019 CBGUSER 000216717 EM64L-G09RevD.01 22-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 216.15129999999988 2 1 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9510.inp" -scrdir="/scratch/" chk=000216717.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 000216717 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 17 17 17 12 14 12 5 6 9 10 13 15 16 17 7 18 19 8 20 21 8 22 23 24 25 11 26 27 28 29 30 12 31 32 14 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3842 1.4509 1.2041 1.539 1.5448 1.5265 1.5113 1.526 1.5119 1.512 1.516 1.5342 1.1132 1.1103 1.532 1.1114 1.1138 1.5365 1.1111 1.1095 1.1097 1.1116 1.5304 1.1239 1.1199 1.1042 1.1118 1.1061 1.5079 1.1177 1.1169 1.5358 1.1238 1.1193 1.1073 1.1109 1.1078 1.1057 1.1107 1.1056 1.1082 1.1106 1.11 1.1073 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 9 13 13 13 15 15 16 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 11 11 26 3 3 3 28 28 29 9 9 9 12 12 31 1 1 2 4 4 4 14 14 33 1 1 1 13 13 35 4 4 4 37 37 38 4 4 4 40 40 41 4 4 4 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 6 9 10 9 10 10 15 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 2 11 11 14 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.1828 104.8381 112.1163 110.1126 109.578 109.3815 110.6361 110.6308 110.5509 108.212 109.5974 108.8993 108.9036 106.1202 109.7824 111.1091 110.6699 111.9706 107.2181 105.9611 110.9121 110.0124 112.4866 110.7327 106.7789 107.2769 110.8379 111.6912 111.2502 111.0585 104.7909 107.1469 111.7655 110.8527 111.1546 111.3152 104.6784 114.0855 108.8655 108.8417 109.7058 109.6885 105.2769 112.459 110.8731 112.053 106.5185 107.8232 106.7871 110.0691 111.9146 112.6708 109.3669 108.3372 104.267 121.9382 108.3758 129.6856 114.3426 109.3484 109.4907 108.6413 109.0542 105.596 108.8536 109.0183 100.8437 112.8355 113.7384 110.7862 112.0509 112.4642 111.6535 107.5048 106.4752 106.3109 112.4573 111.9817 111.6689 107.576 106.256 106.5252 111.7312 112.1482 112.0953 106.4837 106.4887 107.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 15 15 15 16 16 16 17 17 17 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 13 13 13 15 15 15 16 16 16 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 9 9 31 31 32 32 4 4 4 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 11 13 35 36 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 31 32 12 31 32 12 31 32 1 2 1 2 1 2 1 35 36 1 35 36 1 35 36 -10.0511 170.1458 75.3994 -48.0684 -164.698 -28.2106 91.4213 -150.1506 -147.0165 -27.3846 91.0435 89.3453 -151.0228 -32.5948 28.8474 151.2008 -90.8905 149.3512 -88.2954 29.6133 -89.2061 33.1473 151.0559 -64.1999 58.6924 172.9481 179.8286 -57.279 56.9767 59.1444 -177.9632 -63.7075 58.5767 -60.5604 -179.7682 173.2805 54.1435 -65.0643 -65.9184 174.9446 55.7368 -62.4876 175.4601 60.2113 59.1063 -62.9461 -178.1949 178.2885 56.2362 -59.0126 -56.2451 64.9971 -175.5874 -178.3994 -57.1572 62.2583 62.5628 -176.195 -56.7795 -67.6178 53.6616 173.031 54.5842 175.8635 -64.767 173.6193 -65.1013 54.2682 179.6334 60.1598 -60.9231 59.3216 -60.1519 178.7652 -60.1487 -179.6223 59.2948 16.9749 138.6104 -104.9422 -102.0753 19.5602 136.0076 138.3635 -100.0009 16.4465 -18.5334 103.4623 -140.1746 -139.8782 -17.8825 98.4806 100.7318 -137.2725 -20.9094 1.0123 -121.3649 122.3624 -120.3645 117.2583 0.9856 123.3239 0.9467 -115.326 164.391 -73.7707 43.3535 41.9573 163.7957 -79.0802 -73.2195 48.6189 165.743 173.5408 -6.242 50.201 -129.5818 -62.8592 117.358 170.2058 -68.6348 58.6541 -67.356 53.8034 -178.9077 47.2702 168.4296 -64.2815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12561 NPrTT= 61866 LenC2= 10493 LenP2D= 32711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.98D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00130 0.00230 0.00230 0.00264 0.00287 0.00333 0.00406 0.00422 0.00474 0.00526 0.01057 0.02015 0.02032 0.02291 0.03556 0.03657 0.03963 0.04099 0.04227 0.04399 0.04565 0.04642 0.04731 0.04793 0.04852 0.04945 0.05054 0.05108 0.05150 0.05197 0.05420 0.05427 0.05507 0.05536 0.05605 0.05717 0.05734 0.05762 0.05770 0.05805 0.05815 0.05831 0.05848 0.07148 0.07231 0.07252 0.07383 0.07549 0.08571 0.08923 0.08942 0.09248 0.09312 0.11355 0.11524 0.12363 0.12432 0.12635 0.12812 0.13684 0.14602 0.14717 0.14801 0.15955 0.15997 0.16000 0.16000 0.16002 0.16003 0.16011 0.16021 0.16048 0.16109 0.16193 0.17252 0.20426 0.21776 0.22190 0.22767 0.24142 0.24471 0.25220 0.26818 0.26920 0.27029 0.27721 0.28402 0.29029 0.29294 0.29701 0.29825 0.30558 0.30846 0.31109 0.31169 0.31213 0.31263 0.31411 0.31608 0.31694 0.31795 0.31858 0.32081 0.32218 0.32280 0.32435 0.32472 0.32510 0.32525 0.32538 0.32594 0.32610 0.32644 0.32652 0.32729 0.32820 0.32850 0.32858 0.32892 0.32954 0.33032 0.33099 0.33179 0.33309 0.33634 0.40440 0.49192 0.97973 RFO step: Lambda=-1.57712227D-08. 1 2 0.00092341 0.00000046 0.00000034 0.00000026 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 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 2.65300 2.81476 2.35864 2.93036 2.94085 2.89964 2.88455 2.92051 2.89556 2.89583 2.90166 2.92022 2.08513 2.08044 2.91798 2.08147 2.08422 2.95977 2.08119 2.08205 2.08182 2.08110 2.91333 2.08455 2.08595 2.07798 2.07700 2.08059 2.88304 2.08543 2.09213 2.91723 2.08443 2.08506 2.08473 2.07898 2.08002 2.07743 2.07964 2.07796 2.07984 2.07961 2.07950 2.07998 2.07990 2.02987 1.78322 1.97466 1.92791 1.91632 1.91090 1.94388 1.93936 1.93742 1.87722 1.91405 1.89646 1.89810 1.83572 1.85793 1.91232 1.95238 1.98871 1.91066 1.83855 1.89927 1.85788 2.00233 1.95407 1.90453 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0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00003 0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00007 -0.00006 -0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00008 -0.00003 0.00000 0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00010 -0.00008 0.00008 -0.00015 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00004 0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00014 -0.00023 -0.00027 -0.00027 -0.00025 -0.00020 -0.00023 -0.00022 -0.00020 -0.00023 -0.00022 -0.00017 -0.00020 -0.00019 0.00025 0.00030 0.00029 0.00020 0.00025 0.00024 0.00024 0.00028 0.00028 0.00015 0.00012 0.00013 0.00022 0.00019 0.00020 0.00014 0.00011 0.00012 0.00017 0.00020 0.00020 0.00013 0.00016 0.00016 0.00021 0.00024 0.00024 0.00034 0.00042 0.00034 0.00033 0.00041 0.00033 0.00032 0.00040 0.00032 0.00005 0.00007 0.00008 0.00010 0.00012 0.00012 0.00006 0.00008 0.00009 0.00059 0.00056 0.00057 0.00055 0.00052 0.00053 0.00060 0.00057 0.00058 0.00013 0.00014 0.00014 0.00014 0.00015 0.00015 0.00010 0.00010 0.00010 0.00007 0.00015 0.00014 0.00011 0.00018 0.00018 0.00011 0.00018 0.00017 -0.00021 -0.00026 -0.00028 -0.00024 -0.00029 -0.00031 -0.00027 -0.00031 -0.00034 0.00008 0.00008 0.00009 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00041 -0.00021 -0.00020 -0.00043 -0.00023 -0.00022 -0.00039 -0.00019 -0.00018 -0.00089 -0.00098 -0.00110 -0.00119 -0.00106 -0.00115 0.00033 0.00033 0.00035 0.00030 0.00031 0.00032 0.00031 0.00031 0.00033 -0.00009 -0.00001 -0.00002 -0.00005 -0.00005 -0.00009 -0.00004 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00009 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 -0.00002 0.00007 0.00005 0.00008 -0.00006 -0.00001 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00007 -0.00005 0.00003 -0.00002 -0.00007 0.00010 -0.00006 0.00010 -0.00008 0.00000 -0.00001 -0.00004 0.00005 0.00012 -0.00007 -0.00004 -0.00008 0.00004 0.00001 -0.00006 0.00016 -0.00007 0.00000 0.00005 0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00007 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00009 0.00005 0.00000 0.00010 0.00000 -0.00005 -0.00006 0.00001 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00131 -0.00130 -0.00128 -0.00012 -0.00020 -0.00020 -0.00010 -0.00018 -0.00019 -0.00006 -0.00013 -0.00014 0.00052 0.00066 0.00068 0.00046 0.00059 0.00061 0.00047 0.00061 0.00062 0.00019 0.00021 0.00019 0.00032 0.00033 0.00031 0.00022 0.00023 0.00021 0.00023 0.00024 0.00025 0.00018 0.00019 0.00019 0.00026 0.00027 0.00027 0.00038 0.00049 0.00046 0.00036 0.00047 0.00044 0.00034 0.00045 0.00042 0.00065 0.00072 0.00070 0.00070 0.00078 0.00076 0.00067 0.00074 0.00072 0.00098 0.00093 0.00097 0.00094 0.00090 0.00094 0.00100 0.00095 0.00100 0.00064 0.00064 0.00064 0.00063 0.00063 0.00063 0.00059 0.00059 0.00059 -0.00030 -0.00019 -0.00024 -0.00023 -0.00012 -0.00017 -0.00019 -0.00008 -0.00013 -0.00071 -0.00081 -0.00086 -0.00085 -0.00095 -0.00100 -0.00086 -0.00096 -0.00101 0.00062 0.00066 0.00067 0.00062 0.00065 0.00066 0.00064 0.00067 0.00069 -0.00043 -0.00044 -0.00051 -0.00048 -0.00049 -0.00056 -0.00041 -0.00042 -0.00049 0.00009 0.00003 0.00010 0.00004 0.00019 0.00013 0.00049 0.00052 0.00049 0.00044 0.00047 0.00043 0.00041 0.00044 0.00041 2.65291 2.81475 2.35862 2.93031 2.94080 2.89955 2.88450 2.92047 2.89554 2.89578 2.90163 2.92021 2.08515 2.08043 2.91789 2.08146 2.08426 2.95979 2.08119 2.08206 2.08184 2.08109 2.91333 2.08456 2.08595 2.07798 2.07700 2.08059 2.88304 2.08544 2.09213 2.91725 2.08442 2.08506 2.08474 2.07896 2.08003 2.07743 2.07965 2.07798 2.07984 2.07961 2.07951 2.07998 2.07990 2.02993 1.78311 1.97464 1.92798 1.91637 1.91099 1.94382 1.93936 1.93738 1.87721 1.91406 1.89649 1.89811 1.83573 1.85789 1.91239 1.95232 1.98874 1.91065 1.83848 1.89937 1.85782 2.00243 1.95398 1.90453 1.85040 1.91659 1.94342 1.95050 1.93896 1.86525 1.84929 1.94735 1.91526 1.93967 1.94894 1.86464 1.99706 1.86801 1.86316 1.91954 1.93228 1.87884 1.91504 1.90418 1.90333 1.90571 1.92352 1.91193 1.91709 1.97318 1.95041 1.89441 1.86328 1.86103 2.15213 1.92165 2.20909 2.00492 1.86104 1.86279 1.91326 1.91478 1.90412 1.87963 1.89934 1.80808 1.95720 1.97471 1.93656 1.90499 1.91751 1.89672 1.92407 1.91458 1.90575 1.91590 1.90471 1.89630 1.92315 1.90670 1.91687 1.90050 1.90605 1.90522 1.91530 1.91535 1.92122 -0.13363 2.98269 1.54616 -0.57934 -2.64080 -0.66004 1.41411 -2.80462 -2.71894 -0.64478 1.41968 1.37167 -2.83736 -0.77290 0.65197 2.80733 -1.42539 2.75197 -1.37586 0.67461 -1.39199 0.76337 2.81383 -1.15274 0.97854 2.98646 -3.13222 -1.00094 1.00698 1.03131 -3.12059 -1.11267 1.04982 -1.03729 -3.12497 3.00035 0.91324 -1.17444 -1.16005 3.03603 0.94835 -1.11603 3.04390 1.01044 1.01897 -1.10427 -3.13774 3.09347 0.97023 -1.06324 -0.96416 1.14748 -3.05160 -3.11262 -1.00098 1.08312 1.09790 -3.07365 -0.98955 -1.19351 0.91581 3.00561 0.95612 3.06544 -1.12794 3.02779 -1.14607 0.94373 3.12388 1.03270 -1.06854 1.02290 -1.06828 3.11366 -1.05978 3.13222 1.03098 0.42211 2.53196 -1.68884 -1.58763 0.52222 2.58461 2.51683 -1.65650 0.40588 -0.39789 1.71547 -2.50449 -2.48620 -0.37284 1.69038 1.61416 -2.55567 -0.49245 -0.01400 -2.13231 2.07062 -2.10179 2.06308 -0.01717 2.09982 -0.01849 -2.09874 2.90865 -1.25574 0.84404 0.80574 2.92454 -1.25886 -1.26843 0.85037 2.95015 2.96049 -0.20740 0.79513 -2.37276 -1.20497 1.91033 3.03674 -1.15729 1.04930 -1.15184 0.93732 -3.13928 0.93873 3.02789 -1.04871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.003926 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.439386e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 17 17 17 12 14 12 5 6 9 10 13 15 16 17 7 18 19 8 20 21 8 22 23 24 25 11 26 27 28 29 30 12 31 32 14 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4039 1.4895 1.2481 1.5507 1.5562 1.5344 1.5264 1.5455 1.5323 1.5324 1.5355 1.5453 1.1034 1.1009 1.5441 1.1015 1.1029 1.5662 1.1013 1.1018 1.1017 1.1013 1.5417 1.1031 1.1038 1.0996 1.0991 1.101 1.5256 1.1036 1.1071 1.5437 1.103 1.1034 1.1032 1.1001 1.1007 1.0993 1.1005 1.0996 1.1006 1.1005 1.1004 1.1007 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 5 6 6 9 13 13 13 15 15 16 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 11 11 26 3 3 3 28 28 29 9 9 9 12 12 31 1 1 2 4 4 4 14 14 33 1 1 1 13 13 35 4 4 4 37 37 38 4 4 4 40 40 41 4 4 4 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 6 9 10 9 10 10 15 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 2 11 11 14 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.3027 102.1712 113.1399 110.461 109.7969 109.4867 111.3763 111.1174 111.0059 107.5567 109.6671 108.6589 108.7531 105.1793 106.4515 109.568 111.8629 113.9447 109.4729 105.341 108.8202 106.4487 114.725 111.9598 109.1217 106.021 109.8151 111.3466 111.7488 111.098 106.8732 105.9612 111.5727 109.736 111.1384 111.6567 106.84 114.4233 107.026 106.7498 109.9828 110.7119 107.6521 109.725 109.1001 109.0535 109.1897 110.208 109.5463 109.8381 113.0561 111.7474 108.5431 106.7577 106.6331 123.3077 110.1048 126.5696 114.8741 106.629 106.7281 109.6269 109.706 109.098 107.6892 108.8242 103.5984 112.1426 113.1422 110.9561 109.146 109.8651 108.673 110.2389 109.7012 109.1929 109.7726 109.1309 108.6485 110.1909 109.2469 109.8275 108.8909 109.2083 109.161 109.7383 109.7416 110.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 15 15 15 16 16 16 17 17 17 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 13 13 13 15 15 15 16 16 16 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 9 9 31 31 32 32 4 4 4 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 11 13 35 36 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 31 32 12 31 32 12 31 32 1 2 1 2 1 2 1 35 36 1 35 36 1 35 -7.6564 170.899 88.6634 -33.1192 -151.233 -37.8108 81.0338 -160.681 -155.7776 -36.9331 81.3521 78.5941 -162.5613 -44.2761 37.3253 160.8102 -81.7078 157.6502 -78.865 38.617 -79.7819 43.703 161.185 -66.0583 56.0545 171.1008 -179.4811 -57.3683 57.678 59.0773 -178.8099 -63.7636 60.1368 -59.4464 -179.062 171.8974 52.3142 -67.3013 -66.4805 173.9363 54.3207 -63.9657 174.3748 57.8671 58.3625 -63.297 -179.8047 177.2237 55.5641 -60.9436 -55.2794 65.7044 -174.8842 -178.3801 -57.3963 62.0151 62.8668 -176.1494 -56.738 -68.4391 52.4189 172.1532 54.7274 175.5854 -64.6803 173.4223 -65.7197 54.0146 178.9485 59.1325 -61.2595 58.5717 -61.2443 178.3637 -60.755 179.429 59.0369 24.2019 145.0816 -96.7498 -90.9514 29.9283 148.0968 144.2145 -94.9058 23.2627 -22.7565 98.3358 -143.4474 -142.4003 -21.3081 96.9087 92.5338 -146.3739 -28.1571 -0.8379 -122.2102 118.5994 -120.4592 118.1685 -1.0219 120.2743 -1.098 -120.2884 166.6781 -71.9234 48.3892 46.1932 167.5917 -72.0957 -72.6522 48.7463 169.0588 169.6181 -11.8852 45.5517 -135.9515 -69.0501 109.4467 173.9644 -66.3377 60.0925 -66.0204 53.6776 -179.8923 53.7618 173.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264808 0.000000 4.903942 4.332789 0.000000 3.810148 4.329437 8.349674 0.000000 5.241992 4.864889 1.539038 8.835318 0.000000 6.183072 5.160835 1.544812 9.355931 2.443931 0.000000 6.765713 6.208962 2.456305 10.306504 1.534158 2.468953 0.000000 7.248734 6.362001 2.456609 10.594079 2.472781 1.531968 1.536506 0.000000 3.693589 2.850873 1.526453 6.905935 2.543156 2.509352 3.757475 3.744481 0.000000 5.254206 5.185741 1.511290 8.782121 2.500451 2.493990 3.211228 3.198881 2.498022 0.000000 2.346449 2.458098 2.564914 5.923966 3.115467 3.906304 4.592679 4.957820 1.530374 3.021135 0.000000 1.384246 1.204075 3.857808 4.528924 4.338679 4.982864 5.802551 6.121326 2.489868 4.475529 1.507870 0.000000 2.429805 3.023560 6.857832 1.526043 7.406434 7.894757 8.879878 9.142509 5.427356 7.258588 4.432327 3.077673 0.000000 1.450924 2.726011 6.218962 2.572839 6.486303 7.407904 7.993704 8.484470 4.917231 6.677891 3.710227 2.432782 1.535779 0.000000 4.286964 5.410874 9.116883 1.511918 9.505596 10.271134 11.021794 11.446837 7.768990 9.391679 6.581516 5.330769 2.498119 3.062121 0.000000 4.396851 4.494985 8.728943 1.512030 9.048471 9.654827 10.468710 10.808668 7.281790 9.381503 6.411333 4.928458 2.497005 3.027111 2.470964 0.000000 4.887248 5.066779 9.055232 1.515997 9.737307 9.924493 11.165371 11.270922 7.570705 9.436608 6.764011 5.408823 2.464372 3.871933 2.463528 2.463685 0.000000 4.914536 4.332523 2.183447 8.335256 1.113166 2.957581 2.190527 3.091498 2.582425 3.412250 3.061051 3.966080 6.982999 6.000979 9.061096 8.383461 9.296655 0.000000 5.079409 5.190973 2.198232 8.823579 1.110298 3.381696 2.204761 3.355475 3.073138 2.579655 3.137724 4.441938 7.405484 6.363997 9.324897 9.112463 9.813949 1.789862 0.000000 6.632435 5.641929 2.201693 9.679820 3.384320 1.111445 3.365193 2.210133 3.012450 2.569116 4.385384 5.461812 8.205321 7.883226 10.605383 10.102846 10.110514 4.002830 4.178036 0.000000 6.143623 4.749624 2.191966 9.028054 2.956337 1.113816 3.077539 2.189890 2.547142 3.410560 4.049546 4.831003 7.633051 7.224561 10.063399 9.200294 9.549835 3.070374 4.003392 1.786234 0.000000 7.234056 6.560097 3.335008 10.669760 2.191109 3.234844 1.111109 2.198398 4.418637 4.270371 5.217804 6.264299 9.308442 8.349372 11.409067 10.680061 11.587628 2.349061 2.829847 4.214713 3.547997 0.000000 7.335197 7.048515 3.107953 11.003798 2.200686 3.252312 1.109544 2.194787 4.523521 3.388844 5.180724 6.504391 9.559913 8.620470 11.613183 11.240083 11.895483 3.025735 2.377983 3.944386 4.040807 1.759293 0.000000 7.994296 7.243271 3.096668 11.399970 3.243423 2.199787 2.196107 1.109681 4.495847 3.355842 5.657376 6.923338 9.917282 9.295291 12.210266 11.709265 12.033845 4.044389 3.914558 2.390032 3.031413 2.932443 2.335719 0.000000 7.928728 6.796024 3.344976 11.106495 3.253329 2.189724 2.199576 1.111580 4.415210 4.260945 5.716864 6.725326 9.703477 9.072137 12.044977 11.200798 11.758283 3.584941 4.219643 2.825544 2.352444 2.343344 2.921283 1.758443 0.000000 3.942183 2.545917 2.168570 6.853068 2.772274 2.715183 3.860781 3.841229 1.123910 3.465016 2.182924 2.604979 5.468438 4.943274 7.841062 7.002769 7.538745 2.390647 3.502091 3.411914 2.311736 4.266291 4.801807 4.769730 4.255197 0.000000 4.042598 3.030190 2.165247 6.874461 3.499204 2.710740 4.525711 4.171877 1.119867 2.766886 2.179665 2.852455 5.400564 5.203111 7.819147 7.372308 7.323283 3.642876 4.046772 2.813019 2.676480 5.258310 5.264892 4.787527 4.804718 1.783405 0.000000 4.748782 5.150483 2.185953 8.394313 2.766833 3.478607 3.736344 4.084456 2.828204 1.104237 2.752072 4.236362 6.890698 6.197925 8.845161 9.056459 9.144988 3.599563 2.406604 3.657754 4.310685 4.729378 3.775006 4.273857 5.154269 3.848553 3.240686 0.000000 6.300537 6.235280 2.171990 9.880226 2.762110 2.699286 2.951520 2.902159 3.472232 1.111830 4.066760 5.540426 8.358635 7.729135 10.461163 10.460469 10.547706 3.831911 2.794825 2.696400 3.777297 4.060343 2.824319 2.730630 4.005830 4.316694 3.754170 1.775853 0.000000 5.422780 5.269019 2.182362 8.692739 3.483335 2.804427 4.137829 3.790329 2.741658 1.106091 3.331046 4.636712 7.171946 6.818346 9.347456 9.405237 9.181889 4.293090 3.655039 2.458679 3.620722 5.195471 4.362662 3.836566 4.779418 3.767123 2.545849 1.786188 1.780441 0.000000 2.534361 3.197546 2.969307 6.044961 3.710989 4.340938 5.121705 5.420561 2.206364 2.850107 1.117683 2.154216 4.537614 3.967682 6.555826 6.770065 6.794603 3.920633 3.541782 4.594364 4.670241 5.892343 5.540193 5.942923 6.297291 3.116803 2.479150 2.359114 3.911128 2.951546 0.000000 2.617046 3.129305 2.755280 6.376507 2.728739 4.217348 4.260708 4.964983 2.215189 3.209765 1.116875 2.140269 4.961916 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7.995682 8.878515 10.513239 9.490796 6.609918 6.671205 3.823381 3.143924 3.223986 2.274491 1.804784 0.000000 5.477148 6.509434 10.357208 2.153765 10.819109 11.458163 12.354872 12.722296 8.956100 10.691814 7.830080 6.496637 3.481383 4.145182 1.100500 2.742084 2.680362 10.460354 10.526059 11.633180 11.188121 12.819399 12.850095 13.394478 13.340108 8.988296 8.980291 10.173398 11.767424 10.563357 7.830549 8.128552 4.271367 3.693728 4.500248 3.883444 1.799820 1.793062 0.000000 4.235030 4.408359 8.592979 2.167366 8.882114 9.535239 10.377599 10.743445 7.159648 9.309136 6.272577 4.786315 2.845825 2.794091 2.699089 1.099611 3.453212 8.292483 8.765993 9.880249 9.061497 10.671250 11.043568 11.571130 11.192171 6.874953 7.347103 8.957318 10.357840 9.334486 6.685645 6.495861 3.239915 3.815498 2.336406 3.014598 3.708872 2.450111 3.038959 0.000000 4.476235 3.990868 8.300096 2.159876 8.849024 9.034013 10.279866 10.380357 6.781352 9.043084 6.184403 4.668182 2.705767 3.295193 3.457916 1.100602 2.765587 8.281283 8.918468 9.225675 8.495289 10.645719 11.020163 11.174092 10.776339 6.471712 6.723509 8.871209 10.111420 8.893350 6.588865 6.682517 2.473352 3.712758 2.889419 3.977843 4.291350 3.712004 3.758928 1.804409 0.000000 5.522274 5.584168 9.856547 2.153557 10.329810 10.703189 11.808483 12.019173 8.357996 10.505591 7.565933 6.056381 3.477736 4.112573 2.764459 1.100482 2.659750 9.777606 10.274613 10.909904 10.210209 12.163004 12.491560 12.804033 12.456501 8.112224 8.345431 10.209607 11.585085 10.374805 7.863748 7.957203 3.705970 4.274245 3.890670 4.378641 3.764405 3.106970 2.542758 1.793879 1.801120 0.000000 5.890989 6.299590 10.233030 2.159352 10.980914 11.100324 12.448123 12.516044 8.745492 10.587469 7.924688 6.554467 3.447150 4.740597 2.699846 2.720089 1.100426 10.638302 10.893587 11.089497 10.767977 12.989945 13.030405 13.143699 13.073698 8.762172 8.492263 10.275623 11.686093 10.245083 7.911983 8.514815 3.648938 3.675661 5.028503 5.019665 3.074445 3.693674 2.417992 3.694044 3.139648 2.418502 0.000000 4.974962 5.723005 9.192426 2.163632 10.051269 10.132866 11.496249 11.543841 7.781148 9.335666 6.897347 5.715374 2.695840 4.168176 2.727240 3.451900 1.100678 9.872619 9.908078 10.037448 9.956942 12.151213 11.978369 12.064031 12.205908 8.005249 7.456234 8.981351 10.422193 8.922343 6.678231 7.560951 2.949717 2.415986 4.789604 4.479604 2.511695 3.749224 3.028590 4.296585 3.756593 3.681343 1.800150 0.000000 5.027617 5.003496 8.823673 2.162990 9.701890 9.562118 11.105691 11.026296 7.324545 9.218924 6.711201 5.384290 2.713349 4.151403 3.450131 2.709864 1.100634 9.381723 9.739384 9.482006 9.211792 11.683083 11.731179 11.633355 11.553038 7.337511 6.951276 9.041945 10.310391 8.803979 6.736590 7.449787 2.384082 3.048787 4.394191 4.790611 3.746489 4.296883 3.686333 3.745248 2.522244 2.966223 1.800151 1.804065 0.000000 1.4904934 0.1249811 0.1240908 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= 215 216 216 216 216 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 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= 12561 NPrTT= 61866 LenC2= 10409 LenP2D= 32410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.76D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -770.220664013205 -770.214409568607 0.006254444598 -770.460533148070 -0.246123579464 -770.421170324803 0.039362823267 -770.540572259235 -0.119401934432 -770.551834432641 -0.011262173406 -770.552215182230 -0.000380749589 -770.552224941895 -0.000009759665 -770.552292837629 -0.000067895734 -770.552293118193 -0.000000280564 -770.552293324523 -0.000000206331 -770.552293405205 -0.000000080681 -770.552293453112 -0.000000047908 -770.552293454362 -0.000000001249 -770.552293454413 -0.000000000051 -770.552293454423 -0.000000000010 -770.552293454 16 7.668991868359e+02 -4.343265334782e+03 1.513620142411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28824414e+00 5.05985320e-01 -6.40821514e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008089193 0.018308896 -0.006203279 0.008208117 -0.068880078 0.012712106 0.007649965 -0.003473616 -0.003712488 0.001951480 -0.000928493 -0.002818973 0.002447395 0.006570588 0.016931269 -0.004852099 -0.017500209 -0.004813022 -0.012621511 0.009853173 0.013765884 -0.018772492 -0.009600441 -0.004722961 0.009408931 -0.017849321 -0.000448141 -0.010880213 0.015686629 -0.015098287 -0.010695573 0.013420893 -0.004770141 -0.010602309 0.055481434 -0.011262212 -0.015784245 -0.008519318 -0.014009953 0.009332821 0.009196008 0.009196641 0.015468703 0.022577835 0.001051520 0.005718286 -0.014433210 0.022492325 0.013380532 -0.014129443 -0.017852163 -0.000482088 -0.000960417 -0.008763910 0.001423750 -0.005700146 -0.004539919 0.004944253 0.004716911 0.004791447 0.002802440 0.009377510 -0.000073773 0.003703856 0.001502846 -0.004695109 0.003751341 -0.002805515 -0.001344347 0.004600255 0.000258552 0.001546605 0.004462259 0.003579248 -0.002998774 -0.005427848 0.009632187 -0.006234354 -0.005911573 0.005281446 0.006435630 0.001162039 -0.004233248 0.004434513 0.004877070 -0.004822901 0.004242576 0.001252749 -0.004612864 0.004869492 0.002113694 -0.005714799 0.005905865 0.002576162 -0.006051354 -0.002420187 0.010025349 0.008357789 0.004427612 0.006625886 -0.001128972 0.008617138 0.001969044 0.000380876 -0.001883231 0.003247183 -0.008312981 0.001530949 -0.003615791 -0.006788145 0.000626896 -0.002273306 -0.006205386 -0.001121376 -0.006096232 -0.006256453 -0.000545998 -0.000798122 0.002798489 -0.006130502 -0.000661906 0.004819544 -0.006054102 -0.003379351 0.004437709 -0.006838629 -0.005244575 0.004295133 0.004962924 -0.003689736 0.003337278 0.005834921 -0.003225395 0.005036336 0.004979521 0.068880078 0.011099270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.569062112391 -770.569078880315 -0.000016767924 -770.569078894388 -0.000000014074 -770.569078932962 -0.000000038573 -770.569078943336 -0.000000010374 -770.569078947780 -0.000000004445 -770.569078947903 -0.000000000123 -770.569078947889 0.000000000015 -770.569078948 8 7.666866545882e+02 -4.318171203230e+03 1.501301384215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -19.043480 -18.998678 -14.371918 -14.350232 -10.267766 -10.201170 -10.198381 -10.189152 -10.178499 -10.178191 -10.177307 -10.173826 -10.171094 -10.168569 -10.159945 -10.116890 -10.115460 -1.245613 -1.171971 -1.166334 -1.154945 -0.978440 -0.957696 -0.937144 -0.914391 -0.913937 -0.908414 -0.894304 -0.866152 -0.829880 -0.796980 -0.771455 -0.762719 -0.741693 -0.716723 -0.715637 -0.709563 -0.697528 -0.694611 -0.681431 -0.672379 -0.661560 -0.650745 -0.637879 -0.635291 -0.629711 -0.616668 -0.611929 -0.604957 -0.600327 -0.594788 -0.593006 -0.592323 -0.591753 -0.589853 -0.582117 -0.579939 -0.572488 -0.565622 -0.554841 -0.552822 -0.537711 -0.535772 -0.530947 -0.500921 -0.495027 -0.466329 -0.282067 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85923 0.95431 0.90541 0.98667 1.18529 1.23361 0.18548 0.35441 0.44593 1.13256 0.85911 0.97925 0.86241 1.28942 1.06376 1.01811 0.42216 0.22968 0.35312 1.15952 0.83076 0.83255 0.78351 0.98590 0.99486 0.99322 0.18809 0.17164 0.15906 1.15948 0.83085 0.83059 0.77430 0.98487 0.99742 0.99798 0.19962 0.17144 0.17540 1.17441 0.81407 0.74012 0.64814 0.90470 0.93854 0.76043 0.09860 0.22012 0.08196 1.17442 0.81405 0.74095 0.64658 0.83770 0.78236 0.97947 0.06250 0.06895 0.26746 1.17426 0.81427 0.72308 0.64297 0.83611 0.90040 0.93551 0.06543 0.16123 0.21460 1.17425 0.81428 0.72292 0.63899 0.87070 0.89359 0.90940 0.09217 0.15723 0.18615 1.17436 0.81415 0.73481 0.64808 0.72064 0.90632 0.99180 -0.00372 0.09236 0.27573 1.17428 0.81423 0.73731 0.72005 0.98663 0.87846 0.81308 0.20695 0.13951 0.09901 1.17418 0.81414 0.72013 0.69221 0.84592 0.90627 0.95434 0.08969 0.12986 0.21055 1.17466 0.81393 0.80687 0.25312 0.86903 0.82286 0.73543 0.05618 0.06112 0.15313 1.17438 0.81409 0.73893 0.63326 0.71937 0.97594 0.92141 0.00351 0.22728 0.12017 1.17437 0.81416 0.74362 0.65951 0.70944 0.98344 0.90266 0.05065 0.18290 0.10688 1.17430 0.81423 0.73875 0.71468 0.91765 0.77223 0.98142 0.16613 0.07219 0.19518 1.17430 0.81423 0.73878 0.71735 0.99154 0.88033 0.79993 0.21051 0.13683 0.08554 1.17431 0.81419 0.73987 0.71209 0.93855 0.92604 0.80090 0.17922 0.16116 0.08995 0.51236 0.20943 0.51217 0.20159 0.51073 0.19474 0.51249 0.20562 0.50812 0.21020 0.51244 0.20673 0.51240 0.20459 0.50808 0.21184 0.50710 0.19547 0.50973 0.20784 0.50977 0.21960 0.50723 0.20103 0.50737 0.22297 0.50433 0.20699 0.50293 0.20999 0.50871 0.19620 0.50802 0.20491 0.50821 0.22792 0.51214 0.21168 0.50595 0.21741 0.50842 0.22494 0.50466 0.21451 0.50831 0.22217 0.50582 0.21460 0.50480 0.21713 0.50490 0.21654 0.50598 0.22045 0.50609 0.22114 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242778 -0.209575 -0.099110 -0.121945 -0.381087 -0.374437 -0.467870 -0.459681 -0.354526 -0.569496 -0.537293 0.253665 -0.328346 -0.327629 -0.546760 -0.549327 -0.536293 0.278212 0.286236 0.294531 0.281891 0.281683 0.280826 0.283010 0.280083 0.297428 0.282430 0.270630 0.291740 0.269668 0.288676 0.287077 0.295087 0.287070 0.263872 0.276180 0.276637 0.266637 0.280827 0.269518 0.279573 0.278065 0.278554 0.273572 0.272773 2.00000 2.42972981e+00 4.84917776e-01 -7.08924486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1758 1.2325 -1.8019 6.5503 117.7419 -91.1303 -85.9973 0.5545 2.1839 1.7924 137.5371 -71.3350 -66.2021 0.5545 2.1839 1.7924 341.0724 -22.1119 -1.3581 -0.8319 -20.3804 -16.2115 -2.5037 -5.6165 -0.5886 5.3353 -3783.5456 -564.4154 -486.6765 -28.1128 -106.8609 -40.9817 -5.1591 -22.2312 -9.2624 -1485.5495 -1465.8646 -171.0574 0.9960 -0.4856 -28.6190 0 -770.5690789 5.639E-9 9.433E-6 102.2555032,-53.0358562,-49.219647,0.4122609,1.6236538,1.3326248 C01 [X(C13H28N2O2)] 2.0213519 0.205545 -0.639964 @ -0.000043023 -0.000010382 0.000010708 0.000000092 0.000008223 0.000002374 0.000006237 0.000011784 -0.000019067 0.000003893 -0.000005370 0.000000491 -0.000005497 -0.000009566 -0.000010816 -0.000028082 0.000014322 0.000001996 0.000017060 -0.000004709 -0.000002386 0.000030770 -0.000007305 0.000006912 -0.000031242 0.000020699 0.000000039 0.000015348 -0.000015710 0.000015151 -0.000001515 -0.000008367 -0.000010737 0.000028009 0.000010627 -0.000009221 0.000027853 -0.000004823 0.000001886 0.000015491 -0.000007873 0.000001356 -0.000010243 0.000002089 0.000002054 -0.000000963 0.000010145 -0.000020706 -0.000007105 0.000004149 0.000004111 0.000000164 -0.000005314 0.000004736 0.000001842 -0.000003382 0.000004494 0.000004182 -0.000009358 0.000003500 0.000004176 -0.000003047 0.000009000 0.000005077 0.000004374 0.000004623 -0.000008855 -0.000005494 -0.000000533 -0.000005561 0.000005291 -0.000001158 -0.000005396 -0.000008623 -0.000014766 0.000007521 -0.000004918 -0.000000168 0.000004656 -0.000003938 -0.000001886 -0.000003403 0.000000221 0.000002075 -0.000002273 0.000002454 -0.000000886 -0.000003193 -0.000001449 -0.000000132 -0.000001452 0.000005432 0.000005723 -0.000001846 0.000000428 0.000005822 -0.000007024 0.000004153 0.000005601 -0.000002606 0.000004175 -0.000001741 0.000002973 -0.000001243 0.000003789 -0.000010044 -0.000000492 -0.000005580 0.000003187 0.000001814 0.000000125 0.000002687 -0.000002088 -0.000000101 0.000001272 0.000004711 -0.000002047 -0.000005913 0.000000125 0.000003534 0.000001728 0.000000231 0.000000337 -0.000000553 0.000001545 0.000003578 0.000000157 0.000001995 -0.000000031 0.000001303 0.000001378 -0.000000062 0.000000110 0.000003089 -0.000001991 216.15129999999988 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000216717 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 2 1 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31342.inp" -scrdir="/scratch/" chk=000216717-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 000216717 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000077 0.063014 0.025804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.346038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.6140444519 226 520 226 67 67 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 0 216.15129999999988 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335222 0.000000 4.982588 4.330590 0.000000 3.865283 4.519822 8.469099 0.000000 5.409854 4.898707 1.550678 9.061393 0.000000 6.259084 5.146980 1.556234 9.465913 2.417444 0.000000 6.939094 6.311752 2.459162 10.567564 1.545313 2.483457 0.000000 7.388168 6.435977 2.465301 10.794226 2.485373 1.544131 1.566243 0.000000 3.743018 2.839132 1.534423 7.008979 2.574714 2.528603 3.820750 3.801454 0.000000 5.337336 5.221644 1.526435 8.884729 2.527741 2.517288 3.101704 3.106181 2.528218 0.000000 2.402291 2.480821 2.586001 6.041515 3.180326 3.938192 4.651418 5.014998 1.541666 3.063246 0.000000 1.403905 1.248138 3.894923 4.638952 4.434958 5.023869 5.931267 6.227835 2.510119 4.525581 1.525639 0.000000 2.449309 3.298473 6.986478 1.545470 7.632172 8.034632 9.130799 9.351985 5.554284 7.346843 4.547048 3.212559 0.000000 1.489510 2.769295 6.309120 2.603581 6.677507 7.480932 8.215262 8.651726 4.966973 6.783835 3.783258 2.458212 1.543732 0.000000 4.407304 5.606090 9.318723 1.532266 9.779369 10.461398 11.315913 11.704478 7.945574 9.621394 6.773385 5.483074 2.538239 3.129291 0.000000 4.455544 4.513919 8.767982 1.532406 9.237383 9.644466 10.720858 10.948052 7.276655 9.420750 6.468765 4.958022 2.536659 3.071852 2.505316 0.000000 4.927022 5.362602 9.180376 1.535490 9.969573 10.061867 11.427115 11.479340 7.704820 9.501601 6.888223 5.558048 2.485532 3.907092 2.492196 2.493778 0.000000 5.227724 4.420121 2.142717 8.699884 1.103403 2.780995 2.208032 3.011797 2.608755 3.434719 3.222006 4.168252 7.356492 6.332598 9.461885 8.703941 9.672928 0.000000 5.107035 5.079501 2.181784 8.904679 1.100922 3.379345 2.231805 3.407906 2.998209 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4.589331 3.491635 4.095142 5.050408 3.802756 3.219691 0.000000 6.384476 6.242077 2.153134 9.977309 2.747956 2.674538 2.749739 2.715455 3.471538 1.099102 4.093963 5.576215 8.439576 7.836875 10.691835 10.496991 10.599550 3.787985 2.902522 2.771042 3.729110 3.845439 2.517473 2.478314 3.809485 4.269708 3.714558 1.792123 0.000000 5.429552 5.248005 2.153943 8.700624 3.480244 2.800191 4.024910 3.674986 2.714558 1.100999 3.322756 4.621420 7.170085 6.837997 9.515263 9.316925 9.147770 4.261927 3.689604 2.464396 3.655048 5.094931 4.130139 3.625031 4.671717 3.713364 2.488045 1.804928 1.797207 0.000000 2.542950 3.236170 2.984267 6.118482 3.756449 4.378726 5.116135 5.431773 2.219722 2.891751 1.103561 2.148552 4.579832 4.013520 6.750184 6.789848 6.845305 4.056666 3.483663 4.563644 4.697007 5.931338 5.394377 5.857779 6.334248 3.112602 2.510806 2.381883 3.947626 2.968911 0.000000 2.698026 3.088118 2.791107 6.506896 2.811285 4.246854 4.337763 5.039419 2.206173 3.301535 1.107105 2.127733 5.078960 4.026435 7.065136 6.862201 7.522760 2.815520 2.410639 4.835363 4.385086 4.902550 4.734295 5.698756 5.823662 2.626815 3.113597 2.808042 4.179987 3.863653 1.772841 0.000000 2.738008 2.788132 6.591837 2.140289 7.375377 7.475135 8.817887 8.871773 5.097177 7.042098 4.362954 3.006767 1.103031 2.178002 3.462712 2.759517 2.629208 7.074514 7.369726 7.529605 7.183046 9.390763 9.422149 9.513395 9.452847 5.152433 4.898960 6.818004 8.138593 6.774984 4.482633 5.068668 0.000000 2.638034 3.940981 7.097975 2.141848 7.830086 8.217330 9.308711 9.524293 5.756260 7.226437 4.658765 3.573510 1.103365 2.179268 2.717654 3.464944 2.677405 7.705486 7.587125 8.255957 8.135983 9.961847 9.733595 10.059615 10.254075 6.076281 5.633161 6.764507 8.309781 6.975380 4.425602 5.226113 1.797356 0.000000 2.120399 2.455009 6.341998 2.944492 6.592814 7.396471 8.109236 8.544312 4.972393 7.048597 3.989471 2.561607 2.209961 1.103192 3.630492 2.829521 4.295240 6.075847 6.442179 7.806697 7.029267 8.456511 8.733076 9.349867 9.069406 4.774557 5.311033 6.676606 8.076816 7.173086 4.487400 4.160429 2.508977 3.109415 0.000000 2.049272 3.763300 6.943299 2.910603 7.163352 8.223115 8.707762 9.294645 5.721339 7.315760 4.384558 3.271832 2.219994 1.100148 2.858346 3.472071 4.312183 6.857381 6.752096 8.592066 8.072166 9.146618 9.137072 9.984317 9.973010 5.825036 6.075395 6.702049 8.331656 7.450222 4.510703 4.413480 3.116309 2.562982 1.815353 0.000000 4.434864 5.933762 9.308115 2.160020 9.837216 10.509610 11.360659 11.745651 7.998700 9.435007 6.758703 5.620200 2.730356 3.425023 1.100701 3.459271 2.739307 9.640889 9.457886 10.630951 10.396393 11.929077 11.745306 12.318874 12.470024 8.231297 8.003331 8.837895 10.493029 9.278951 6.557024 7.078765 3.703522 2.445734 4.182304 3.074577 0.000000 4.152823 5.472380 9.106916 2.168212 9.398331 10.308876 10.943518 11.461994 7.790361 9.470357 6.544844 5.285350 2.825842 2.829499 1.099327 2.721659 3.454391 9.036306 9.022337 10.603801 10.079024 11.362196 11.401914 12.159632 12.100538 7.825137 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2.418502 0.000000 4.974962 5.723005 9.192426 2.163631 10.051269 10.132866 11.496249 11.543841 7.781148 9.335666 6.897347 5.715374 2.695840 4.168175 2.727240 3.451900 1.100677 9.872619 9.908077 10.037448 9.956942 12.151213 11.978369 12.064030 12.205908 8.005249 7.456234 8.981351 10.422193 8.922343 6.678231 7.560951 2.949717 2.415985 4.789604 4.479603 2.511694 3.749223 3.028589 4.296584 3.756593 3.681342 1.800150 0.000000 5.027617 5.003497 8.823673 2.162990 9.701890 9.562118 11.105691 11.026296 7.324545 9.218924 6.711201 5.384290 2.713349 4.151403 3.450131 2.709864 1.100634 9.381723 9.739384 9.482007 9.211792 11.683083 11.731179 11.633355 11.553038 7.337511 6.951276 9.041946 10.310391 8.803979 6.736591 7.449787 2.384082 3.048787 4.394191 4.790611 3.746489 4.296883 3.686333 3.745248 2.522245 2.966223 1.800151 1.804065 0.000000 C13H28N2O2(2+) 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 0 216.15129999999988 AuxInfo=1/0/N:15,16,17,10,7,8,11,5,6,9,13,14,12,4,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:13.3,14.4,15.4,16.1/rA:45OO1N4N4CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s3;s9;s1s2s11;s4;s1s13;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4904931 0.1249811 0.1240908 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= 12561 NPrTT= 61866 LenC2= 10409 LenP2D= 32410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.76D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -770.226579752022 -770.336714432011 -0.110134679989 -770.415513837414 -0.078799405403 -769.696312998554 0.719200838859 -770.501146499119 -0.804833500564 -770.559659591420 -0.058513092302 -770.568034242085 -0.008374650664 -770.568876683971 -0.000842441887 -770.568906832168 -0.000030148197 -770.568937510114 -0.000030677946 -770.568937692078 -0.000000181964 -770.568937826706 -0.000000134628 -770.568938096525 -0.000000269818 -770.568938153297 -0.000000056772 -770.568938154956 -0.000000001659 -770.568938155031 -0.000000000075 -770.568938155032 -0.000000000002 -770.568938155 17 7.666873935130e+02 -4.318172020067e+03 1.501301643947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861199. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.38D+02 4.67D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.25D+01 3.80D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.09D-01 3.62D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.94D-05 3.66D-04. 49 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.76D-09 3.90D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.13D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 592 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.756 -2.403 134.413 1.131 -1.622 128.092 245.727 -3.993 242.442 -1.419 -15.579 215.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2906.200S 2017-11-22T02:35:29.000+01:00 -19.04348 -18.99867 -14.37191 -14.35021 -10.26777 -10.20117 -10.19837 -10.18914 -10.17849 -10.17818 -10.17730 -10.17382 -10.17108 -10.16856 -10.15994 -10.11689 -10.11545 -1.24561 -1.17197 -1.16633 -1.15493 -0.97843 -0.95769 -0.93714 -0.91440 -0.91393 -0.90842 -0.89430 -0.86615 -0.82988 -0.79698 -0.77146 -0.76271 -0.74169 -0.71671 -0.71563 -0.70956 -0.69752 -0.69461 -0.68143 -0.67237 -0.66156 -0.65074 -0.63787 -0.63529 -0.62971 -0.61667 -0.61193 -0.60496 -0.60032 -0.59479 -0.59301 -0.59232 -0.59175 -0.58985 -0.58212 -0.57994 -0.57249 -0.56562 -0.55484 -0.55282 -0.53771 -0.53577 -0.53095 -0.50092 -0.49503 -0.46632 -0.28206 -0.23784 -0.20256 -0.18333 -0.16982 -0.16852 -0.16266 -0.15972 -0.15706 -0.15538 -0.14569 -0.14396 -0.13939 -0.13368 -0.12538 -0.12219 -0.11395 -0.11111 -0.10815 -0.09852 -0.09540 -0.09092 -0.08593 -0.08235 -0.07991 -0.07932 -0.07090 -0.06634 -0.06413 -0.05897 -0.05788 -0.04772 -0.04382 -0.03908 -0.03135 -0.02490 -0.01921 -0.01608 -0.00645 0.00359 0.00783 0.00921 0.01954 0.02571 0.03796 0.04173 0.04758 0.05441 0.05718 0.05943 0.06560 0.06898 0.06991 0.07820 0.07940 0.08320 0.08816 0.09396 0.09580 0.10303 0.10513 0.11539 0.12093 0.13124 0.13596 0.14137 0.14372 0.14784 0.15931 0.17574 0.18368 0.18998 0.20627 0.20986 0.21020 0.22134 0.23223 0.24470 0.25121 0.25988 0.28147 0.28464 0.33789 0.35380 0.37462 0.40859 0.43069 0.44025 0.44734 0.48990 0.49299 0.52614 0.53746 0.57524 0.59454 0.61258 0.61910 0.63382 0.65150 0.67913 0.68258 0.69360 0.70513 0.70735 0.71781 0.72636 0.74260 0.76140 0.77029 0.78397 0.78558 0.80696 0.81903 0.82666 0.82816 0.84008 0.85721 0.86085 0.88095 0.89496 0.90278 0.91092 0.92085 0.94681 0.95414 0.96451 0.96743 0.99561 0.99667 1.01520 1.02787 1.04461 1.05499 1.06993 1.09395 1.10400 1.17631 1.27361 1.29288 1.35396 1.44769 1.50763 22.16077 22.22231 22.24032 22.29655 22.32309 22.33509 22.33591 22.34575 22.34583 22.36519 22.39597 22.42304 22.45400 31.19860 31.23197 41.27649 41.30507 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242716 -0.209533 -0.098881 -0.121831 -0.381346 -0.374410 -0.467757 -0.459715 -0.354237 -0.569415 -0.537336 0.253589 -0.328113 -0.327926 -0.546822 -0.549289 -0.536190 0.278217 0.286277 0.294494 0.281875 0.281657 0.280808 0.283008 0.280061 0.297372 0.282332 0.270580 0.291715 0.269622 0.288645 0.287065 0.295022 0.287030 0.263950 0.276239 0.276639 0.266629 0.280828 0.269487 0.279542 0.278042 0.278524 0.273537 0.272729 2.00000 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 O O N N C C C C C C C C C C C C C -0.242716 -0.209533 -0.098881 -0.121831 0.183149 0.201959 0.094708 0.103354 0.225467 0.262502 0.038375 0.253589 0.253939 0.212263 0.277275 0.277782 0.288600 2.00000 2.01938040e+00 -5.31288592e-02 6.75836643e-01 1.93756464e+02 -2.40283683e+00 1.34413401e+02 1.13089807e+00 -1.62243973e+00 1.28091980e+02 -21.5118 -16.0172 -5.8095 -0.0012 -0.0008 0.0005 6.6974 16.8769 25.6802 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 -18.8572 15.5967 25.5411 42.8067 67.7511 81.0434 88.0752 91.4956 118.7980 163.2662 174.4746 180.8466 215.6064 227.1217 249.9121 254.3268 259.4110 280.0031 329.5315 339.6159 350.3422 355.4492 395.5931 417.2225 431.0584 444.1277 469.1901 514.4916 563.4038 598.8091 636.7074 672.1013 714.3731 732.3265 783.4091 800.8790 803.4449 810.8058 845.7349 883.1723 893.3931 903.4293 909.9753 916.7282 932.1898 956.6553 961.0884 999.9618 1004.5598 1043.9468 1051.7993 1058.1001 1061.1473 1071.2383 1082.6207 1085.8237 1113.1237 1120.8717 1139.3230 1157.6566 1170.3021 1202.3006 1205.8375 1215.7475 1227.7441 1230.9779 1241.6845 1251.7852 1256.9071 1282.4044 1296.5982 1307.7688 1318.5498 1320.5155 1329.7758 1341.7474 1346.4308 1354.8624 1395.0528 1400.4523 1424.2995 1425.7977 1435.2487 1446.2267 1447.2623 1453.9887 1458.2960 1462.0500 1463.0293 1464.1487 1470.1790 1474.3945 1477.6453 1478.8586 1487.2235 1489.3920 1490.9696 1495.8014 1499.7912 1505.5898 1652.0471 3008.0754 3026.1600 3029.3599 3030.5711 3030.7433 3032.6527 3034.4006 3034.8512 3039.6994 3043.0495 3044.3493 3052.5501 3072.1433 3094.8688 3104.0242 3105.5506 3109.4724 3117.3766 3127.5325 3131.0519 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