Gaussian 09 GINC-KIMIK2019 CBGUSER 000213076 EM64L-G09RevD.01 17-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 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10395.inp" -scrdir="/scratch/" chk=000213076.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 000213076 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 7 12 8 29 12 12 13 30 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 14 31 32 33 34 35 1.4609 1.3893 1.4347 0.9788 1.2125 1.3979 1.4878 1.0218 1.5455 1.5447 1.555 1.5344 1.5345 1.109 1.1076 1.1041 1.1059 1.105 1.1041 1.0941 1.0963 1.0998 1.5274 1.1132 1.1063 1.0961 1.0963 1.0951 1.5253 1.1144 1.1175 1.0976 1.0958 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 15 1 1 1 5 5 17 2 2 2 5 5 19 5 5 5 21 21 22 6 6 6 11 11 24 10 10 10 26 26 27 1 1 3 4 4 4 14 14 31 13 13 13 33 33 34 1 2 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 12 29 13 30 30 7 8 9 8 9 9 10 15 16 15 16 16 5 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 3 4 4 14 31 32 31 32 32 33 34 35 34 35 35 116.8096 109.9688 118.099 117.2406 115.7954 111.5072 107.3646 111.7435 109.3874 107.7116 109.0935 114.2892 109.2197 109.0743 108.8683 109.2359 105.8111 109.1948 102.2648 109.9802 112.4607 112.4833 109.9695 111.7031 102.68 109.1896 111.5928 111.1989 110.1524 112.4676 111.1904 110.7901 107.1671 108.3321 106.639 111.3862 109.7103 110.3691 109.2806 109.6723 106.2866 110.9203 111.4916 111.8952 107.1514 107.5295 107.6258 123.6762 107.9507 128.304 112.666 106.8601 108.7687 110.8604 110.4351 107.025 110.8841 112.4819 111.7028 107.1821 106.8475 107.4521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 29 29 29 13 13 30 30 12 12 12 30 30 30 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 15 15 15 16 16 16 6 6 6 24 24 24 25 25 25 4 4 4 31 31 31 32 32 32 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 17 18 3 4 5 19 20 1 3 1 3 14 31 32 14 31 32 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 105.3298 -135.3513 -18.5487 11.1562 -166.0426 -70.8452 169.4497 52.564 -159.0789 23.8919 -13.009 169.9618 88.7106 -149.2981 -34.0773 -57.8401 64.1513 179.372 -59.2784 62.935 178.14 -179.0839 -56.8705 58.3346 61.3322 -176.4544 -61.2493 -66.64 -179.4279 55.7485 51.9633 -60.8247 174.3517 170.4148 57.6269 -67.1967 -177.1029 -62.7969 60.6332 61.7486 176.0546 -60.5154 -55.839 58.4671 -178.1029 -72.42 47.7716 166.1755 50.3803 170.5718 -71.0242 169.0204 -70.788 47.6159 -174.0018 64.8683 -51.9254 63.593 -57.5369 -174.3306 -51.5082 -172.6381 70.5682 -178.9317 -59.6032 60.9919 -57.5512 61.7773 -177.6276 58.5899 177.9184 -61.4865 178.9538 58.9481 -61.986 59.2512 -60.7546 178.3113 -59.1964 -179.2022 59.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7416 LenP2D= 24316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.25D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00257 0.00301 0.00315 0.00366 0.00423 0.00431 0.00477 0.00777 0.01003 0.01136 0.01690 0.01896 0.03302 0.03646 0.04125 0.04494 0.04697 0.04776 0.04842 0.05030 0.05140 0.05352 0.05431 0.05498 0.05527 0.05557 0.05584 0.05624 0.05676 0.05948 0.06307 0.07642 0.08177 0.08967 0.09536 0.11925 0.12012 0.12085 0.12622 0.12701 0.13868 0.14115 0.14529 0.14862 0.15324 0.15925 0.15967 0.15985 0.15999 0.16004 0.16011 0.16022 0.16048 0.16520 0.16588 0.21554 0.21681 0.21838 0.22186 0.22496 0.24377 0.24963 0.25572 0.27795 0.27940 0.28644 0.29274 0.29416 0.29763 0.31212 0.31915 0.32018 0.32258 0.32505 0.32831 0.32855 0.33055 0.33167 0.33210 0.33303 0.33405 0.33625 0.33779 0.33903 0.33990 0.34088 0.34118 0.34147 0.34189 0.34297 0.35596 0.39731 0.41252 0.43984 0.45702 0.51259 0.52922 0.83349 RFO step: Lambda=-7.25597738D-08. 1 2 3 0.00180165 0.00000227 0.00000000 0.00000148 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.82176 2.67727 2.77820 1.87419 2.37781 2.59810 2.78246 1.92891 2.94526 2.92559 2.95031 2.93174 2.92171 2.09716 2.10033 2.08334 2.08320 2.08600 2.09644 2.08954 2.08946 2.08882 2.91879 2.09071 2.09292 2.08902 2.09018 2.09191 2.91670 2.09130 2.08453 2.08897 2.08942 2.08573 2.03597 1.87130 2.13203 2.05189 2.09463 1.95863 1.87356 1.95500 1.90665 1.86283 1.90670 2.03358 1.89795 1.88330 1.89101 1.89683 1.85312 1.94901 1.82121 1.89178 1.92601 1.95071 1.92062 1.98273 1.83107 1.92490 1.91364 1.91116 1.89742 1.95686 1.92747 1.91914 1.87913 1.89019 1.88917 1.94992 1.91143 1.92027 1.89796 1.90822 1.87435 1.94339 1.93242 1.94077 1.88018 1.88232 1.88221 2.17103 1.90495 2.20720 1.97204 1.89863 1.86213 1.92531 1.92186 1.88069 1.92269 1.94605 1.92899 1.88316 1.89012 1.89124 1.84504 -2.35764 -0.31126 0.01886 -3.12357 -1.28407 2.90932 0.86902 -3.08419 0.05654 -0.04590 3.09483 1.79595 -2.34292 -0.31845 -1.23987 0.90444 2.92891 -1.15615 0.98601 2.98894 3.03195 -1.10907 0.89385 0.93897 3.08113 -1.19913 -1.31519 2.95072 0.80741 0.76055 -1.25673 2.88314 2.82008 0.80280 -1.34051 2.87383 -1.36713 0.71325 0.74597 2.78819 -1.41461 -1.28586 0.75637 2.83675 -1.27646 0.81913 2.90283 0.87371 2.96930 -1.23018 2.93322 -1.25438 0.82932 -3.13148 1.04779 -1.00858 1.00594 -1.09797 3.12884 -1.00045 -3.10437 1.12245 3.13290 -1.05894 1.03323 -1.03852 1.05282 -3.13819 1.00306 3.09441 -1.09661 -3.13574 1.05711 -1.04765 1.01804 -1.07230 3.10613 -1.05554 3.13731 1.03255 -0.00003 -0.00011 0.00008 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00009 0.00007 -0.00007 0.00000 -0.00010 -0.00007 -0.00002 0.00003 0.00004 -0.00002 0.00004 -0.00004 0.00001 -0.00002 -0.00009 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00008 0.00008 -0.00013 -0.00007 0.00018 -0.00001 -0.00008 0.00010 -0.00013 -0.00009 0.00003 0.00009 -0.00003 0.00006 -0.00006 0.00024 -0.00023 -0.00010 -0.00002 0.00002 0.00007 -0.00024 0.00009 0.00011 0.00013 0.00001 -0.00011 -0.00001 0.00008 -0.00012 -0.00001 -0.00004 0.00011 0.00007 -0.00007 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00007 -0.00002 0.00009 -0.00001 0.00019 -0.00006 -0.00007 0.00004 -0.00010 -0.00003 0.00005 0.00004 -0.00007 0.00002 -0.00002 -0.00060 -0.00063 -0.00071 -0.00007 -0.00009 -0.00110 -0.00119 -0.00117 -0.00031 -0.00033 0.00004 0.00001 0.00261 0.00265 0.00261 0.00225 0.00229 0.00225 0.00011 0.00002 0.00002 0.00013 0.00004 0.00004 0.00018 0.00010 0.00009 -0.00014 0.00000 -0.00009 -0.00002 0.00013 0.00004 -0.00015 -0.00001 -0.00010 -0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00010 0.00021 0.00004 0.00007 0.00018 -0.00006 -0.00003 0.00008 -0.00015 -0.00012 -0.00009 -0.00009 -0.00007 -0.00003 -0.00004 -0.00002 0.00002 0.00047 0.00044 0.00048 0.00042 0.00039 0.00042 0.00039 0.00036 0.00040 -0.00027 -0.00020 -0.00023 -0.00046 -0.00039 -0.00042 -0.00032 -0.00025 -0.00028 0.00000 -0.00011 0.00013 0.00001 0.00000 0.00011 -0.00003 0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00004 0.00003 0.00003 0.00007 0.00010 0.00005 -0.00009 0.00007 -0.00001 0.00011 -0.00025 -0.00002 0.00009 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00008 0.00002 0.00018 -0.00015 -0.00008 0.00012 -0.00013 0.00004 -0.00003 0.00010 -0.00003 0.00006 0.00005 -0.00013 0.00005 0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00002 0.00000 0.00008 0.00000 -0.00007 -0.00007 0.00013 -0.00011 0.00002 0.00008 -0.00004 -0.00002 0.00001 0.00008 -0.00004 0.00001 -0.00005 -0.00013 -0.00033 -0.00009 -0.00052 -0.00045 -0.00040 -0.00048 -0.00056 -0.00058 -0.00052 0.00007 0.00014 0.00207 0.00213 0.00209 0.00140 0.00146 0.00141 0.00052 0.00050 0.00050 0.00079 0.00077 0.00077 0.00061 0.00060 0.00060 -0.00029 -0.00018 -0.00018 -0.00042 -0.00031 -0.00031 -0.00046 -0.00034 -0.00034 0.00134 0.00138 0.00150 0.00141 0.00145 0.00157 0.00152 0.00156 0.00168 0.00000 -0.00003 -0.00006 0.00013 0.00011 0.00008 -0.00012 -0.00015 -0.00018 0.00009 0.00008 0.00010 0.00011 0.00009 0.00011 0.00009 0.00007 0.00010 0.00030 0.00025 0.00028 0.00033 0.00028 0.00031 0.00031 0.00026 0.00029 -0.00016 -0.00011 -0.00011 -0.00028 -0.00023 -0.00023 -0.00029 -0.00024 -0.00024 -0.00005 -0.00020 0.00021 -0.00006 0.00000 0.00001 -0.00011 -0.00001 0.00002 -0.00002 -0.00008 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00003 0.00001 0.00004 0.00002 0.00006 0.00003 0.00019 0.00013 -0.00023 0.00000 0.00017 0.00010 -0.00032 0.00008 -0.00004 -0.00006 0.00002 0.00006 -0.00005 0.00008 -0.00004 0.00016 -0.00020 0.00008 -0.00016 -0.00006 0.00019 -0.00037 0.00014 0.00008 0.00023 -0.00001 -0.00005 0.00004 -0.00005 -0.00007 0.00001 -0.00005 0.00013 0.00010 -0.00006 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00008 0.00032 -0.00016 -0.00006 0.00012 -0.00014 -0.00005 0.00007 0.00013 -0.00011 0.00003 -0.00008 -0.00072 -0.00096 -0.00081 -0.00058 -0.00054 -0.00151 -0.00167 -0.00173 -0.00089 -0.00085 0.00011 0.00015 0.00469 0.00479 0.00470 0.00365 0.00375 0.00366 0.00062 0.00052 0.00052 0.00092 0.00081 0.00081 0.00079 0.00069 0.00069 -0.00044 -0.00018 -0.00026 -0.00044 -0.00018 -0.00027 -0.00061 -0.00035 -0.00044 0.00130 0.00140 0.00147 0.00139 0.00149 0.00156 0.00150 0.00160 0.00167 0.00006 0.00007 0.00015 0.00017 0.00018 0.00026 -0.00019 -0.00018 -0.00010 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00008 0.00005 0.00006 0.00011 0.00078 0.00070 0.00076 0.00075 0.00067 0.00073 0.00070 0.00063 0.00069 -0.00043 -0.00031 -0.00034 -0.00074 -0.00062 -0.00065 -0.00061 -0.00049 -0.00052 2.82171 2.67707 2.77841 1.87413 2.37781 2.59811 2.78235 1.92890 2.94528 2.92557 2.95023 2.93177 2.92168 2.09715 2.10034 2.08328 2.08321 2.08599 2.09644 2.08956 2.08942 2.08883 2.91876 2.09070 2.09293 2.08903 2.09018 2.09191 2.91666 2.09137 2.08450 2.08897 2.08946 2.08575 2.03603 1.87134 2.13222 2.05202 2.09441 1.95863 1.87373 1.95510 1.90633 1.86291 1.90667 2.03351 1.89797 1.88337 1.89096 1.89691 1.85308 1.94917 1.82100 1.89186 1.92585 1.95065 1.92081 1.98236 1.83121 1.92498 1.91388 1.91115 1.89737 1.95690 1.92742 1.91907 1.87914 1.89014 1.88929 1.95002 1.91137 1.92027 1.89793 1.90822 1.87433 1.94336 1.93241 1.94081 1.88014 1.88234 1.88224 2.17104 1.90492 2.20722 1.97195 1.89895 1.86196 1.92525 1.92198 1.88055 1.92264 1.94611 1.92912 1.88305 1.89016 1.89116 1.84432 -2.35859 -0.31207 0.01827 -3.12412 -1.28557 2.90765 0.86729 -3.08508 0.05570 -0.04580 3.09498 1.80063 -2.33814 -0.31375 -1.23623 0.90819 2.93257 -1.15552 0.98654 2.98946 3.03287 -1.10826 0.89466 0.93976 3.08182 -1.19845 -1.31562 2.95054 0.80714 0.76011 -1.25691 2.88287 2.81947 0.80245 -1.34095 2.87513 -1.36573 0.71472 0.74736 2.78968 -1.41305 -1.28436 0.75797 2.83842 -1.27640 0.81920 2.90297 0.87389 2.96949 -1.22992 2.93303 -1.25456 0.82922 -3.13153 1.04775 -1.00856 1.00595 -1.09795 3.12892 -1.00041 -3.10431 1.12256 3.13368 -1.05824 1.03399 -1.03777 1.05349 -3.13746 1.00377 3.09503 -1.09593 -3.13617 1.05680 -1.04799 1.01730 -1.07292 3.10548 -1.05615 3.13682 1.03203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000014 0.008102 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887091e-07 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 7 12 8 29 12 12 13 30 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 14 31 32 33 34 35 1.4932 1.4168 1.4702 0.9918 1.2583 1.3749 1.4724 1.0207 1.5586 1.5482 1.5612 1.5514 1.5461 1.1098 1.1114 1.1025 1.1024 1.1039 1.1094 1.1057 1.1057 1.1054 1.5446 1.1064 1.1075 1.1055 1.1061 1.107 1.5435 1.1067 1.1031 1.1054 1.1057 1.1037 -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|-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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 15 1 1 1 5 5 17 2 2 2 5 5 19 5 5 5 21 21 22 6 6 6 11 11 24 10 10 10 26 26 27 1 1 3 4 4 4 14 14 31 13 13 13 33 33 34 1 2 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 12 29 13 30 30 7 8 9 8 9 9 10 15 16 15 16 16 5 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 3 4 4 14 31 32 31 32 32 33 34 35 34 35 35 116.6527 107.2177 122.1565 117.5648 120.0136 112.2213 107.3473 112.0135 109.2432 106.7323 109.2461 116.5155 108.7444 107.9053 108.347 108.6806 106.1759 111.67 104.3474 108.3909 110.3524 111.7672 110.0437 113.6023 104.9128 110.2887 109.6437 109.5017 108.7141 112.1201 110.436 109.9589 107.666 108.2999 108.2413 111.722 109.517 110.0233 108.7452 109.3332 107.3925 111.3482 110.7197 111.1982 107.7264 107.8493 107.8426 124.3911 109.1456 126.4633 112.9893 108.7837 106.6921 110.3121 110.1147 107.7557 110.1618 111.5004 110.523 107.8969 108.2961 108.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 12 12 7 7 29 29 29 13 13 30 30 12 12 12 30 30 30 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 15 15 15 16 16 16 6 6 6 24 24 24 25 25 25 4 4 4 31 31 31 32 32 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 17 18 3 4 5 19 20 1 3 1 3 14 31 32 14 31 32 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 105.7133 -135.0826 -17.834 1.0804 -178.9676 -73.5716 166.692 49.7912 -176.711 3.2398 -2.63 177.3207 102.9003 -134.2396 -18.2459 -71.0395 51.8206 167.8143 -66.2423 56.4945 171.2536 173.7182 -63.545 51.2141 53.7988 176.5356 -68.7053 -75.3546 169.0638 46.2611 43.5762 -72.0054 165.1919 161.5789 45.9973 -76.8054 164.6582 -78.331 40.8662 42.7407 159.7516 -81.0512 -73.6741 43.3368 162.534 -73.1358 46.9327 166.3197 50.0601 170.1286 -70.4844 168.0609 -71.8706 47.5164 -179.4205 60.034 -57.7872 57.6362 -62.9093 179.2694 -57.3218 -177.8673 64.3114 179.5021 -60.6729 59.1996 -59.5026 60.3223 -179.8052 57.4714 177.2964 -62.8312 -179.6645 60.5679 -60.0257 58.3295 -61.4381 177.9682 -60.4779 179.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.372655 0.000000 2.295308 5.474311 0.000000 2.254180 5.291450 2.350652 0.000000 2.450324 2.475148 3.710507 4.330664 0.000000 3.018980 3.790290 3.507935 4.189118 1.545490 0.000000 1.460858 2.968587 2.745503 3.602688 1.544710 2.554437 0.000000 2.831745 1.434707 4.683938 4.531766 1.554984 2.498199 2.529587 0.000000 3.771695 2.898883 4.808910 5.786623 1.534369 2.549466 2.486471 2.516582 0.000000 3.712341 5.051821 3.250633 4.670948 2.587330 1.534501 3.080914 3.909430 3.100083 0.000000 4.893598 6.305244 4.084097 5.308161 3.928070 2.529225 4.519217 5.021489 4.449916 1.527399 0.000000 1.389279 4.717664 1.212520 1.397905 3.370141 3.367993 2.427954 3.974042 4.694463 3.647119 4.551088 0.000000 3.618681 6.768479 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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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13229 0.85941 0.94010 0.88846 1.06758 1.14940 1.23647 0.26709 0.33105 0.42950 1.13229 0.85953 0.94341 0.89431 1.14115 1.06638 1.25396 0.35728 0.32716 0.46093 1.13242 0.85927 0.96837 0.83681 1.19788 1.12305 1.10240 0.41136 0.30912 0.31148 1.15921 0.83113 0.82851 0.72014 1.00168 1.03693 1.05530 0.20829 0.23318 0.28669 1.17436 0.81396 0.72944 0.46581 0.85364 0.87565 0.85416 -0.07170 -0.05849 -0.04201 1.17429 0.81413 0.72084 0.65882 0.92004 0.85996 0.88393 0.21716 0.04283 0.14758 1.17441 0.81403 0.74190 0.67730 0.73791 0.97998 0.87081 0.04657 0.30638 0.13677 1.17441 0.81411 0.74271 0.63446 0.97448 0.72460 0.89066 0.27318 0.05903 0.12549 1.17420 0.81427 0.72175 0.71804 0.88051 0.93967 0.90954 0.17052 0.24660 0.20513 1.17424 0.81424 0.72040 0.62470 0.93481 0.85410 0.88420 0.20048 0.03844 0.15039 1.17423 0.81432 0.72570 0.68117 0.92087 0.88723 0.91072 0.23228 0.15872 0.21263 1.17446 0.81430 0.80270 0.11654 0.83407 0.82168 0.84198 0.07797 0.11398 0.10038 1.17433 0.81433 0.73168 0.62729 0.79409 0.88484 0.94556 0.05789 0.14138 0.19630 1.17422 0.81438 0.72862 0.66302 0.89536 0.91103 0.91807 0.16151 0.19497 0.20152 0.51469 0.27845 0.51382 0.28791 0.51768 0.26153 0.50802 0.22193 0.51660 0.26689 0.51679 0.27181 0.51577 0.26964 0.51376 0.26650 0.50891 0.24415 0.50951 0.23275 0.51723 0.27563 0.51523 0.26504 0.51480 0.26895 0.51591 0.27693 0.49556 0.16009 0.49412 0.20061 0.51217 0.26717 0.50423 0.24657 0.51150 0.26304 0.51399 0.27602 0.51153 0.24946 2.7443 0.1488 0.8506 2.8769 -79.1820 -95.3181 -87.3784 7.1516 5.5638 -4.5798 8.1108 -8.0252 -0.0855 7.1516 5.5638 -4.5798 93.9059 5.0898 3.0541 45.3748 -16.5818 12.0626 13.4677 11.2740 -10.6764 4.6393 -3000.5995 -1517.0101 -408.3166 143.8919 -42.3528 224.5425 -68.9763 -45.0308 -24.0867 -835.0688 -583.2392 -317.3621 -15.9620 21.8989 56.4583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972498 0.000000 2.367341 5.199424 0.000000 2.274876 4.860954 2.351539 0.000000 2.516688 2.537088 3.734486 4.532523 0.000000 3.197727 3.837907 3.519312 4.624199 1.558565 0.000000 1.493212 2.852216 2.813032 3.656889 1.548155 2.578944 0.000000 2.822787 1.470160 4.616225 4.645865 1.561236 2.513486 2.535241 0.000000 3.811594 3.151693 4.920832 5.963564 1.551410 2.578494 2.487292 2.537936 0.000000 4.062118 5.153134 3.564681 5.319666 2.640290 1.546103 3.225466 3.949791 3.105299 0.000000 5.183204 6.392485 4.247950 5.959826 3.990236 2.558074 4.619936 5.059407 4.535335 1.544558 0.000000 1.416752 4.333495 1.258281 1.374853 3.457200 3.571387 2.476858 3.955009 4.805585 4.111060 4.930956 0.000000 3.682038 6.321026 2.916470 1.472413 5.820097 5.656772 4.956243 6.018717 7.252326 6.132435 6.495519 2.492605 0.000000 4.536862 7.195866 3.825404 2.515039 6.894919 6.928092 5.788299 7.131046 8.225629 7.313168 7.779232 3.462824 1.543454 0.000000 2.853308 4.023052 2.970286 3.792443 2.184568 1.109767 2.783692 2.756352 3.524787 2.168454 2.763469 2.924714 4.724702 6.087872 0.000000 4.093350 4.086256 4.568838 5.464079 2.174761 1.111445 3.513941 2.638495 2.870824 2.174059 2.766848 4.545152 6.483646 7.830284 1.775989 0.000000 2.064208 2.657555 3.675595 4.263223 2.190754 3.526199 1.102456 2.878072 2.607316 4.149631 5.615882 3.229346 5.611804 6.240130 3.831803 4.344515 0.000000 2.117453 3.946355 2.336358 3.855851 2.208577 2.751621 1.102382 3.499579 2.887638 2.835402 4.205832 2.511773 4.941572 5.707162 2.976407 3.809833 1.806580 0.000000 3.918672 2.053087 5.583327 5.694465 2.194237 2.900706 3.469102 1.103864 2.642499 4.290848 5.293581 5.007912 7.031688 8.196008 3.339940 2.601055 3.736926 4.353467 0.000000 2.726872 2.126783 4.363388 4.058414 2.196502 2.587659 2.952459 1.109390 3.482706 4.113091 4.977745 3.605038 5.345915 6.568296 2.382621 2.692011 3.510301 3.842987 1.798635 0.000000 4.139920 4.063337 4.826352 6.230553 2.218429 2.964941 2.668776 3.512640 1.105737 2.935744 4.411624 4.952230 7.425579 8.307806 3.924308 3.442694 2.768784 2.648919 3.727185 4.368921 0.000000 4.677145 3.712352 5.674971 6.724136 2.197116 2.734141 3.460925 2.882447 1.105694 3.230449 4.438278 5.604679 7.976791 9.060930 3.780185 2.597831 3.685046 3.824972 2.569383 3.766499 1.785289 0.000000 4.041897 2.754235 5.529495 6.296208 2.190754 3.521264 2.808261 2.674588 1.105355 4.180445 5.626687 5.233918 7.671801 8.532402 4.349072 3.777069 2.491508 3.404677 2.738717 3.754475 1.792206 1.791509 0.000000 3.698381 5.333639 2.788259 4.837590 2.898215 2.181144 2.908468 4.325785 3.444022 1.106354 2.169787 3.550265 5.571980 6.609238 2.515340 3.090471 3.824050 2.193291 4.881538 4.477613 3.060377 3.866747 4.416876 0.000000 4.725761 5.384754 4.456438 6.245203 2.889794 2.188532 3.610031 4.257693 2.757058 1.107526 2.178284 4.977322 7.136157 8.251053 3.091665 2.538880 4.330831 3.226751 4.414836 4.661085 2.386301 2.709450 3.842861 1.784144 0.000000 5.962039 7.311766 4.743412 6.686494 4.829417 3.525205 5.309674 6.032359 5.179793 2.202464 1.105463 5.612546 7.104821 8.290054 3.783703 3.783930 6.253653 4.711171 6.269661 6.021975 4.843255 5.091797 6.276522 2.522786 2.519528 0.000000 4.993149 6.526265 3.813604 5.353643 4.295978 2.822810 4.750568 5.210541 5.149506 2.194975 1.106076 4.497391 5.712114 7.045402 2.570436 3.133697 5.822771 4.364223 5.574744 4.904305 5.116883 5.169381 6.193544 2.518971 3.102268 1.786064 0.000000 5.795974 6.563092 5.165584 6.648239 4.290049 2.818805 5.216807 5.144372 4.725321 2.201727 1.106989 5.692059 7.240721 8.603888 3.120383 2.568424 6.177370 4.977859 5.157739 5.055882 4.760506 4.374732 5.805933 3.101146 2.552526 1.788200 1.788619 0.000000 2.329899 0.991777 4.678649 4.080665 2.807854 4.052431 2.615556 2.002043 3.673439 5.311800 6.542818 3.684548 5.546889 6.316506 4.030645 4.501460 2.406006 3.699155 2.862779 2.307188 4.430493 4.395847 3.352626 5.312199 5.681832 7.443094 6.548129 6.847761 0.000000 2.352689 4.434955 3.225877 1.020736 4.656572 4.971631 3.844535 4.457094 6.075727 5.885021 6.620330 2.056924 2.171052 2.944547 4.189294 5.715846 4.275807 4.290625 5.494846 3.847809 6.477849 6.837431 6.256011 5.505272 6.750791 7.426828 6.069969 7.212079 3.583311 0.000000 4.322932 6.664231 3.781911 2.107627 6.324546 6.056142 5.659914 6.314923 7.827123 6.663144 6.877427 3.272655 1.106670 2.189257 5.030104 6.745680 6.350816 5.762987 7.258995 5.491238 8.112233 8.461182 8.254065 6.244842 7.708621 7.557201 6.007272 7.506257 5.927554 2.491307 0.000000 3.923908 6.703818 2.471008 2.077938 5.771677 5.378360 4.969366 6.202882 7.157832 5.606166 5.806371 2.547666 1.103084 2.184048 4.459341 6.232109 5.751641 4.745745 7.177682 5.569152 7.218080 7.834129 7.712753 4.994229 6.636182 6.307325 4.975355 6.618027 6.020292 3.002087 1.784957 0.000000 5.556044 8.244883 4.560552 3.460470 7.832478 7.722374 6.771590 8.102135 9.178150 8.006533 8.308090 4.383406 2.186408 1.105433 6.834215 8.603866 7.278361 6.609457 9.147059 7.483726 9.224120 9.980246 9.544520 7.290509 8.980327 8.748246 7.492150 9.143547 7.383022 3.935567 2.520480 2.529425 0.000000 4.742887 7.116430 4.554987 2.809721 7.207480 7.412960 6.094140 7.244877 8.536781 7.969633 8.537441 3.929426 2.203564 1.105674 6.585634 8.273631 6.410118 6.180978 8.309041 6.678543 8.710638 9.395011 8.718554 7.319995 8.878657 9.126669 7.835443 9.306447 6.182955 2.846106 2.560608 3.111604 1.787653 0.000000 4.392223 7.166489 3.536165 2.789822 6.730312 6.863620 5.467558 7.152138 7.932877 7.099549 7.683171 3.351473 2.189729 1.103721 6.150942 7.852338 5.833027 5.251182 8.241290 6.743778 7.889690 8.836431 8.218343 6.278240 7.957944 8.103077 7.054211 8.588139 6.287681 3.312614 3.105970 2.525586 1.790592 1.791508 0.000000 0.8263229 0.3839958 0.2927643 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7363 LenP2D= 24008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.62D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -672.822768656761 -672.834230450037 -0.011461793275 -673.105079727543 -0.270849277507 -673.040494479101 0.064585248442 -673.200963016937 -0.160468537836 -673.222670442653 -0.021707425715 -673.223097589965 -0.000427147312 -673.223148654150 -0.000051064185 -673.223155746025 -0.000007091875 -673.223362806029 -0.000207060004 -673.223363179569 -0.000000373540 -673.223363321418 -0.000000141849 -673.223363443731 -0.000000122312 -673.223363455132 -0.000000011401 -673.223363455606 -0.000000000474 -673.223363455792 -0.000000000186 -673.223363455831 -0.000000000039 -673.223363456 17 6.704425694527e+02 -3.573824429438e+03 1.229300267043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07969271e+00 5.85341246e-02 3.34637570e-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 8 8 8 7 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 0.004473225 0.011083864 0.007235884 -0.007049508 0.024256421 -0.003745743 0.000546800 -0.049516904 -0.041348302 0.009121154 -0.009741562 -0.017215595 -0.002448683 0.001160942 0.005935716 0.003401549 -0.000735642 -0.001885614 -0.004141501 0.006036749 -0.002066551 -0.002600338 -0.004942864 0.002221774 -0.004080866 0.003957584 -0.001595247 0.003933235 -0.000923471 -0.005934226 0.000757837 -0.004455630 -0.002752185 0.012993077 0.039164218 0.051243777 -0.007474767 -0.010147819 0.011381627 0.005287016 0.000850039 -0.005393038 0.000752935 -0.000527434 0.000785829 -0.001790241 0.001342832 0.000084605 -0.007143090 -0.001045572 -0.004276910 -0.000640185 0.002429490 0.001156795 0.001222102 -0.006874396 -0.000090087 0.000603455 -0.006689392 0.002736622 0.000717613 -0.003622579 -0.006326297 -0.004401764 -0.002803380 0.004333543 0.001163301 0.003173607 -0.000912851 -0.004361728 -0.001250785 0.003368624 -0.001808192 -0.000434570 0.000765549 -0.000177094 -0.005334670 -0.003839686 0.005197907 -0.000199905 0.004238377 -0.006551638 0.000307132 0.003995647 0.008194373 0.003140781 -0.003103498 -0.004685885 0.001097290 0.000512095 0.000483931 0.000239775 -0.005141795 -0.001285589 0.009025716 0.004171134 0.004134492 -0.003824972 0.000780874 0.000664093 0.005398335 0.004540349 -0.003007031 0.000406772 -0.003861194 0.051243777 0.010351019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.237020740678 -673.237055926796 -0.000035186118 -673.237055958942 -0.000000032147 -673.237056062394 -0.000000103452 -673.237056086244 -0.000000023850 -673.237056089041 -0.000000002797 -673.237056089243 -0.000000000201 -673.237056089262 -0.000000000019 -673.237056089246 0.000000000016 -673.237056089 9 6.698876919217e+02 -3.540778032928e+03 1.213161477099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800191 -18.748585 -18.746754 -14.034168 -10.046429 -9.945650 -9.943790 -9.932598 -9.912553 -9.896612 -9.886675 -9.881005 -9.880605 -9.873390 -1.003637 -0.926413 -0.913923 -0.856642 -0.745619 -0.698712 -0.682794 -0.633970 -0.612610 -0.596053 -0.579498 -0.542705 -0.523875 -0.500562 -0.478855 -0.443353 -0.432096 -0.427922 -0.410819 -0.408431 -0.392709 -0.389906 -0.386203 -0.363740 -0.359079 -0.356557 -0.346117 -0.336467 -0.325820 -0.319263 -0.316056 -0.315329 -0.303899 -0.300767 -0.292006 -0.277648 -0.272121 -0.256101 -0.243989 -0.232078 -0.223161 -0.208910 -0.007265 0.031295 0.065491 0.068618 0.089093 0.092405 0.096662 0.100917 0.111528 0.114754 0.122208 0.130081 0.138964 0.140313 0.146483 0.149026 0.153456 0.160756 0.163092 0.165841 0.172208 0.177624 0.186007 0.192546 0.193464 0.198052 0.199173 0.208054 0.212572 0.220826 0.229411 0.238796 0.239551 0.249231 0.261700 0.269586 0.271922 0.277241 0.285732 0.298466 0.298820 0.312491 0.328632 0.340175 0.344165 0.350696 0.363675 0.366932 0.382499 0.390875 0.400316 0.408511 0.420282 0.431574 0.435099 0.449081 0.462466 0.482169 0.495912 0.513113 0.525542 0.545895 0.563471 0.583187 0.609348 0.628283 0.646959 0.667179 0.675860 0.686126 0.756084 0.763181 0.788255 0.821872 0.839799 0.847663 0.876634 0.893159 0.905457 0.915467 0.926880 0.951341 0.973491 0.984370 1.000017 1.016805 1.029066 1.050382 1.059286 1.071357 1.074325 1.077836 1.087297 1.094814 1.109310 1.121562 1.137970 1.162442 1.171300 1.180461 1.206690 1.224372 1.257947 1.270773 1.300014 1.326747 1.369247 1.433080 1.461370 1.682873 1.704864 1.803401 22.360106 22.460684 22.511263 22.569092 22.603790 22.614488 22.624702 22.659155 22.684042 22.701075 31.470909 41.506903 41.533548 41.544259 29.116503 29.118741 29.117620 22.045953 15.959728 15.957893 15.959654 15.959060 15.959122 15.957360 15.957497 15.958387 15.956335 15.957633 2.409121 2.694912 2.604886 2.038104 1.434569 1.494615 1.410503 1.602186 1.382775 1.511052 1.525197 1.576422 1.405961 1.605270 1.424367 1.334877 1.302188 1.343295 1.194354 1.321259 1.151053 1.262084 1.753221 1.496968 1.249686 1.324025 1.202645 1.179331 1.177201 1.237288 1.110854 1.348504 1.456382 1.798452 1.582076 1.277699 1.142364 1.838037 2.189598 2.422020 1.961726 2.185236 2.401256 1.871718 1.391093 1.895558 1.366566 1.123552 1.124099 1.119073 1.287535 1.186951 1.778246 1.168011 1.462530 1.219086 1.138556 1.142277 0.918112 1.298547 1.312592 1.040240 1.610412 1.089729 1.125954 1.402484 1.227766 1.277419 1.269139 1.538341 1.269307 1.466468 1.388061 1.457006 1.343207 1.186624 1.423220 1.437943 1.398618 1.388413 1.402338 1.544377 1.737445 1.499215 2.386372 1.802951 1.774660 2.100348 1.625472 1.635267 1.961930 2.083001 2.411507 2.389897 1.509946 2.319275 2.106599 2.096302 1.995090 2.610099 2.302992 2.299604 2.190433 2.278867 2.121461 2.152664 2.567514 1.935228 2.215135 2.200419 2.283914 2.135044 2.610446 2.636641 2.855104 2.706222 2.857028 2.980455 2.961672 2.907570 3.034704 2.794289 2.853537 3.112044 2.827540 2.916183 2.964647 2.696535 2.735422 2.729840 2.768366 2.527940 2.716781 2.691931 2.914285 2.666064 2.621694 2.686132 2.713291 2.693994 2.833359 2.757087 2.768894 2.691011 2.907811 2.857466 2.941907 2.791236 3.015101 3.582768 3.094692 5.165015 4.752666 5.100385 57.394783 57.410854 57.408851 57.406806 57.397507 57.380734 57.400954 57.395740 57.386639 57.376070 80.074049 105.849886 105.842915 105.846569 6.698876919217D+02 PT2384.100S 2017-11-17T16:05:47.000+01:00 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 O O O N 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 -0.301344 -0.436419 -0.252163 -0.361067 0.405177 -0.439574 -0.486058 -0.413125 -0.780223 -0.396017 -0.717875 0.301951 -0.367679 -0.662714 0.206863 0.198274 0.220787 0.270050 0.216511 0.211394 0.214597 0.219738 0.246942 0.257741 0.207135 0.219731 0.216256 0.207156 0.344355 0.305276 0.220659 0.249203 0.225468 0.209992 0.239004 0.00000 -9.94565 -9.94379 -9.93260 -9.91255 -9.89661 -9.88668 -9.88100 -9.88061 -9.87339 -1.00364 -0.92641 -0.91392 -0.85664 -0.74562 -0.69871 -0.68279 -0.63397 -0.61261 -0.59605 -0.57950 -0.54271 -0.52387 -0.50056 -0.47885 -0.44335 -0.43210 -0.42792 -0.41082 -0.40843 -0.39271 -0.38991 -0.38620 -0.36374 -0.35908 -0.35656 -0.34612 -0.33647 -0.32582 -0.31926 -0.31606 -0.31533 -0.30390 -0.30077 -0.29201 -0.27765 -0.27212 -0.25610 -0.24399 -0.23208 -0.22316 -0.20891 -0.00727 0.03129 0.06549 0.06862 0.08909 0.09240 0.09666 0.10092 0.11153 0.11475 0.12221 0.13008 0.13896 0.14031 0.14648 0.14903 0.15346 0.16076 0.16309 0.16584 0.17221 0.17762 0.18601 0.19255 0.19346 0.19805 0.19917 0.20805 0.21257 0.22083 0.22941 0.23880 0.23955 0.24923 0.26170 0.26959 0.27192 0.27724 0.28573 0.29847 0.29882 0.31249 0.32863 0.34017 0.34416 0.35070 0.36368 0.36693 0.38250 0.39088 0.40032 0.40851 0.42028 0.43157 0.43510 0.44908 0.46247 0.48217 0.49591 0.51311 0.52554 0.54590 0.56347 0.58319 0.60935 0.62828 0.64696 0.66718 0.67586 0.68613 0.75608 0.76318 0.78825 0.82187 0.83980 0.84766 0.87663 0.89316 0.90546 0.91547 0.92688 0.95134 0.97349 0.98437 1.00002 1.01680 1.02907 1.05038 1.05929 1.07136 1.07432 1.07784 1.08730 1.09481 1.10931 1.12156 1.13797 1.16244 1.17130 1.18046 1.20669 1.22437 1.25795 1.27077 1.30001 1.32675 1.36925 1.43308 1.46137 1.68287 1.70486 1.80340 22.36011 22.46068 22.51126 22.56909 22.60379 22.61449 22.62470 22.65916 22.68404 22.70108 31.47091 41.50690 41.53355 41.54426 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 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0.50894 0.25462 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 O O O N 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 -0.338885 -0.444145 -0.290885 -0.369127 0.399377 -0.412651 -0.453302 -0.412955 -0.786038 -0.383814 -0.699698 0.310676 -0.348737 -0.643607 0.201743 0.190027 0.249153 0.255364 0.219162 0.202226 0.218311 0.216839 0.243897 0.230100 0.207000 0.215960 0.217872 0.202397 0.354524 0.316570 0.217299 0.253402 0.219219 0.206284 0.236441 0.00000 9.42833732e-01 -8.23352614e-02 4.55856065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3964 -0.2093 1.1587 2.6701 -75.4481 -98.1903 -86.3835 7.4638 6.1179 -3.5804 11.2259 -11.5163 0.2904 7.4638 6.1179 -3.5804 79.2837 -12.3430 -1.5916 41.4117 -5.6580 15.4634 13.1806 6.8132 -7.7489 3.8318 -3245.8675 -1570.8942 -396.8169 18.5082 -46.8750 130.4532 -70.0109 -64.0397 -40.8446 -844.3357 -628.2694 -315.8803 -13.5595 15.0530 21.4423 0 -673.2370561 2.966E-9 2.278E-5 8.34616,-8.5621009,0.215941,5.5491475,4.5485213,-2.6619617 C01 [X(C10H21N1O3)] 0.9428337 -0.0823353 0.4558561 @ 0.000042114 -0.000069925 0.000022091 0.000030218 0.000059981 -0.000077787 0.000002572 0.000012377 0.000023489 0.000011818 0.000019753 -0.000026455 -0.000046823 -0.000007607 -0.000009784 0.000008663 -0.000000190 -0.000013834 0.000054267 0.000007880 -0.000001078 -0.000027246 -0.000066587 0.000033868 -0.000005734 0.000005470 0.000016979 0.000018388 -0.000002919 0.000021607 -0.000003012 0.000018754 0.000001936 -0.000097143 0.000045729 -0.000059612 -0.000010755 0.000011302 0.000005011 -0.000023236 -0.000004769 0.000009672 0.000002621 0.000000456 0.000003387 -0.000003357 -0.000000157 0.000008084 -0.000003541 0.000000513 0.000022910 -0.000007473 -0.000020623 0.000006609 0.000011726 -0.000001644 0.000016231 0.000008770 -0.000006744 -0.000005287 -0.000005177 -0.000008233 -0.000017861 0.000009754 -0.000007139 0.000005805 0.000003852 0.000008072 -0.000008645 -0.000002918 -0.000001440 -0.000002394 -0.000005374 0.000003515 -0.000001519 0.000005434 -0.000007777 -0.000004226 0.000010699 -0.000000907 0.000007757 -0.000008997 -0.000005679 0.000009488 -0.000012805 0.000003397 0.000020308 0.000020885 -0.000007256 0.000005748 0.000003716 -0.000012875 0.000001499 0.000002738 0.000017891 0.000006506 0.000008614 -0.000002939 0.000001604 0.000004810 0.000016159 -0.000005897 0.000001931 0.000004162 -0.000016210 182.11189999999993 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000213076 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5118.inp" -scrdir="/scratch/" chk=000213076-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 000213076 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000524 0.000100 0.119918 0.029157 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.426688e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.4918074739 182 420 182 56 56 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 35 35 35 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972499 0.000000 2.367340 5.199424 0.000000 2.274876 4.860955 2.351539 0.000000 2.516688 2.537088 3.734486 4.532523 0.000000 3.197727 3.837907 3.519312 4.624199 1.558566 0.000000 1.493212 2.852216 2.813032 3.656889 1.548154 2.578944 0.000000 2.822787 1.470160 4.616224 4.645864 1.561236 2.513486 2.535241 0.000000 3.811594 3.151693 4.920831 5.963564 1.551410 2.578493 2.487292 2.537936 0.000000 4.062118 5.153134 3.564682 5.319666 2.640291 1.546103 3.225467 3.949792 3.105300 0.000000 5.183204 6.392485 4.247951 5.959826 3.990237 2.558075 4.619936 5.059407 4.535335 1.544557 0.000000 1.416752 4.333496 1.258280 1.374853 3.457201 3.571387 2.476858 3.955009 4.805585 4.111060 4.930956 0.000000 3.682038 6.321026 2.916471 1.472413 5.820098 5.656772 4.956244 6.018717 7.252326 6.132435 6.495519 2.492605 0.000000 4.536863 7.195866 3.825404 2.515039 6.894919 6.928092 5.788299 7.131046 8.225629 7.313167 7.779232 3.462824 1.543453 0.000000 2.853308 4.023052 2.970286 3.792443 2.184569 1.109767 2.783692 2.756352 3.524787 2.168454 2.763469 2.924714 4.724702 6.087872 0.000000 4.093350 4.086256 4.568838 5.464079 2.174761 1.111445 3.513941 2.638495 2.870823 2.174059 2.766848 4.545152 6.483647 7.830284 1.775989 0.000000 2.064207 2.657555 3.675595 4.263223 2.190753 3.526199 1.102456 2.878072 2.607316 4.149631 5.615882 3.229346 5.611804 6.240130 3.831803 4.344515 0.000000 2.117452 3.946355 2.336357 3.855851 2.208577 2.751621 1.102382 3.499579 2.887638 2.835403 4.205832 2.511773 4.941572 5.707162 2.976407 3.809833 1.806579 0.000000 3.918672 2.053087 5.583327 5.694465 2.194237 2.900706 3.469102 1.103864 2.642499 4.290848 5.293581 5.007912 7.031688 8.196008 3.339940 2.601055 3.736926 4.353467 0.000000 2.726872 2.126783 4.363389 4.058414 2.196502 2.587659 2.952460 1.109390 3.482707 4.113092 4.977746 3.605038 5.345915 6.568296 2.382622 2.692012 3.510302 3.842988 1.798635 0.000000 4.139920 4.063337 4.826352 6.230553 2.218429 2.964941 2.668776 3.512640 1.105736 2.935745 4.411625 4.952230 7.425580 8.307806 3.924308 3.442694 2.768783 2.648920 3.727185 4.368921 0.000000 4.677145 3.712352 5.674971 6.724136 2.197117 2.734141 3.460926 2.882448 1.105694 3.230449 4.438278 5.604679 7.976792 9.060930 3.780185 2.597830 3.685046 3.824973 2.569383 3.766499 1.785289 0.000000 4.041896 2.754235 5.529495 6.296208 2.190753 3.521263 2.808261 2.674588 1.105355 4.180445 5.626687 5.233918 7.671800 8.532402 4.349071 3.777068 2.491508 3.404677 2.738716 3.754475 1.792206 1.791509 0.000000 3.698381 5.333639 2.788259 4.837590 2.898216 2.181144 2.908468 4.325785 3.444023 1.106355 2.169787 3.550265 5.571980 6.609237 2.515340 3.090471 3.824050 2.193291 4.881539 4.477613 3.060378 3.866748 4.416876 0.000000 4.725760 5.384753 4.456438 6.245203 2.889793 2.188532 3.610031 4.257693 2.757057 1.107527 2.178285 4.977322 7.136157 8.251053 3.091665 2.538879 4.330831 3.226752 4.414836 4.661085 2.386302 2.709450 3.842860 1.784144 0.000000 5.962039 7.311767 4.743412 6.686493 4.829418 3.525206 5.309674 6.032359 5.179793 2.202464 1.105463 5.612546 7.104821 8.290054 3.783703 3.783930 6.253653 4.711171 6.269661 6.021976 4.843256 5.091797 6.276522 2.522786 2.519529 0.000000 4.993148 6.526264 3.813604 5.353642 4.295978 2.822809 4.750567 5.210541 5.149506 2.194974 1.106076 4.497390 5.712113 7.045401 2.570436 3.133697 5.822770 4.364223 5.574744 4.904305 5.116883 5.169381 6.193543 2.518971 3.102269 1.786065 0.000000 5.795974 6.563092 5.165585 6.648239 4.290050 2.818805 5.216807 5.144372 4.725321 2.201726 1.106989 5.692059 7.240722 8.603888 3.120382 2.568425 6.177370 4.977859 5.157740 5.055882 4.760506 4.374731 5.805932 3.101145 2.552526 1.788200 1.788619 0.000000 2.329899 0.991777 4.678649 4.080665 2.807854 4.052432 2.615556 2.002044 3.673440 5.311801 6.542819 3.684548 5.546889 6.316506 4.030645 4.501461 2.406006 3.699155 2.862779 2.307188 4.430493 4.395848 3.352627 5.312199 5.681832 7.443094 6.548129 6.847762 0.000000 2.352689 4.434955 3.225877 1.020736 4.656572 4.971631 3.844535 4.457094 6.075727 5.885021 6.620331 2.056925 2.171052 2.944546 4.189295 5.715847 4.275807 4.290625 5.494846 3.847810 6.477850 6.837432 6.256011 5.505272 6.750791 7.426829 6.069969 7.212079 3.583311 0.000000 4.322932 6.664232 3.781911 2.107627 6.324546 6.056142 5.659915 6.314923 7.827123 6.663144 6.877427 3.272655 1.106670 2.189256 5.030104 6.745681 6.350817 5.762987 7.258995 5.491238 8.112233 8.461183 8.254065 6.244842 7.708621 7.557201 6.007271 7.506257 5.927554 2.491307 0.000000 3.923908 6.703818 2.471008 2.077938 5.771677 5.378361 4.969367 6.202883 7.157833 5.606166 5.806372 2.547667 1.103084 2.184048 4.459342 6.232110 5.751641 4.745745 7.177683 5.569153 7.218080 7.834130 7.712753 4.994228 6.636182 6.307325 4.975355 6.618027 6.020292 3.002088 1.784957 0.000000 5.556044 8.244883 4.560553 3.460470 7.832478 7.722374 6.771590 8.102135 9.178150 8.006533 8.308091 4.383406 2.186408 1.105433 6.834216 8.603866 7.278361 6.609457 9.147059 7.483726 9.224120 9.980247 9.544520 7.290509 8.980327 8.748246 7.492150 9.143547 7.383022 3.935566 2.520479 2.529425 0.000000 4.742888 7.116431 4.554987 2.809721 7.207481 7.412961 6.094141 7.244877 8.536781 7.969633 8.537441 3.929426 2.203564 1.105674 6.585635 8.273631 6.410118 6.180978 8.309042 6.678544 8.710638 9.395012 8.718555 7.319994 8.878657 9.126669 7.835442 9.306447 6.182955 2.846106 2.560609 3.111604 1.787652 0.000000 4.392223 7.166489 3.536165 2.789822 6.730311 6.863620 5.467558 7.152138 7.932877 7.099549 7.683171 3.351473 2.189728 1.103720 6.150942 7.852338 5.833027 5.251182 8.241289 6.743778 7.889690 8.836431 8.218343 6.278239 7.957944 8.103077 7.054210 8.588139 6.287680 3.312613 3.105970 2.525585 1.790592 1.791508 0.000000 C10H21NO3 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,9,10,13,6,8,7,12,5,4,2,3,1/CRV:9.3,13.1/rA:35OOO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8263228 0.3839958 0.2927643 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= 8001 NPrTT= 39697 LenC2= 7363 LenP2D= 24008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.62D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -672.843539069128 -672.790600409984 0.052938659144 -673.084442446666 -0.293842036682 -672.930761453628 0.153680993038 -673.203395605982 -0.272634152353 -673.236269737251 -0.032874131270 -673.236907190564 -0.000637453312 -673.237062634021 -0.000155443457 -673.237086066045 -0.000023432024 -673.237089073588 -0.000003007543 -673.237089288235 -0.000000214647 -673.237089040309 0.000000247926 -673.237089578879 -0.000000538571 -673.237089618394 -0.000000039515 -673.237089619275 -0.000000000880 -673.237089619345 -0.000000000070 -673.237089619346 -0.000000000001 -673.237089619 17 6.698873916319e+02 -3.540777597901e+03 1.213161309176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743863. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.06D-15 1.00D-09 XBig12= 1.27D+02 4.98D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.06D-15 1.00D-09 XBig12= 6.95D+01 3.12D+00. 105 vectors produced by pass 2 Test12= 7.06D-15 1.00D-09 XBig12= 1.57D-01 5.04D-02. 105 vectors produced by pass 3 Test12= 7.06D-15 1.00D-09 XBig12= 5.16D-05 1.20D-03. 45 vectors produced by pass 4 Test12= 7.06D-15 1.00D-09 XBig12= 3.16D-09 4.33D-06. 3 vectors produced by pass 5 Test12= 7.06D-15 1.00D-09 XBig12= 2.14D-13 6.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 468 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.672 1.237 126.963 -7.489 1.024 104.127 209.463 0.736 209.369 -15.352 13.083 174.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.600S 2017-11-17T16:13:55.000+01:00 -18.80020 -18.74859 -18.74677 -14.03417 -10.04644 -9.94565 -9.94379 -9.93260 -9.91256 -9.89661 -9.88668 -9.88101 -9.88062 -9.87339 -1.00364 -0.92642 -0.91392 -0.85665 -0.74562 -0.69871 -0.68279 -0.63397 -0.61261 -0.59605 -0.57950 -0.54271 -0.52387 -0.50056 -0.47885 -0.44336 -0.43210 -0.42793 -0.41082 -0.40843 -0.39271 -0.38991 -0.38621 -0.36374 -0.35908 -0.35656 -0.34612 -0.33647 -0.32582 -0.31926 -0.31606 -0.31533 -0.30390 -0.30077 -0.29200 -0.27764 -0.27212 -0.25610 -0.24399 -0.23209 -0.22317 -0.20891 -0.00727 0.03129 0.06549 0.06862 0.08908 0.09240 0.09666 0.10091 0.11153 0.11475 0.12221 0.13006 0.13896 0.14031 0.14649 0.14903 0.15345 0.16076 0.16310 0.16584 0.17221 0.17761 0.18600 0.19254 0.19346 0.19803 0.19917 0.20805 0.21256 0.22083 0.22941 0.23877 0.23954 0.24921 0.26168 0.26958 0.27192 0.27721 0.28572 0.29846 0.29882 0.31248 0.32862 0.34016 0.34414 0.35069 0.36364 0.36692 0.38250 0.39086 0.40030 0.40850 0.42028 0.43157 0.43508 0.44905 0.46246 0.48215 0.49590 0.51310 0.52553 0.54589 0.56345 0.58316 0.60933 0.62826 0.64695 0.66717 0.67583 0.68613 0.75607 0.76317 0.78825 0.82186 0.83981 0.84764 0.87662 0.89315 0.90544 0.91547 0.92689 0.95134 0.97349 0.98437 1.00002 1.01680 1.02906 1.05037 1.05927 1.07136 1.07432 1.07784 1.08730 1.09482 1.10931 1.12156 1.13798 1.16244 1.17129 1.18046 1.20668 1.22436 1.25795 1.27077 1.30001 1.32676 1.36923 1.43307 1.46138 1.68284 1.70487 1.80339 22.36009 22.46068 22.51127 22.56910 22.60380 22.61449 22.62469 22.65915 22.68404 22.70107 31.47090 41.50690 41.53354 41.54425 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 O O O N 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 -0.338830 -0.444140 -0.290820 -0.369066 0.399196 -0.412577 -0.453225 -0.413040 -0.786049 -0.383761 -0.699796 0.310455 -0.348679 -0.643629 0.201741 0.190012 0.249106 0.255382 0.219197 0.202253 0.218336 0.216865 0.243926 0.230105 0.207006 0.215974 0.217898 0.202417 0.354535 0.316569 0.217287 0.253411 0.219217 0.206278 0.236444 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 O O O N C C C C C C C C C C -0.338830 -0.089605 -0.290820 -0.052497 0.399196 -0.020824 0.051264 0.008410 -0.106922 0.053350 -0.063507 0.310455 0.122020 0.018311 0.00000 9.64811758e-01 -4.56689687e-03 -4.15234328e-01 1.50672378e+02 1.23651967e+00 1.26962623e+02 -7.48903314e+00 1.02447271e+00 1.04126685e+02 -7.8683 -0.0007 -0.0005 0.0002 9.4609 11.5210 24.6859 33.6922 39.8151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4183 33.6860 39.5242 61.3426 64.3547 83.9125 100.6673 125.1618 150.9456 180.3775 226.0365 226.8235 242.6986 256.2092 276.3737 294.3391 308.7530 331.9869 355.5964 374.8762 398.8955 441.3795 523.6127 552.5329 567.6042 594.7103 635.0290 691.7400 736.3180 769.0913 776.5375 857.5395 861.8329 870.7341 886.9595 902.0640 931.4270 949.7733 977.5896 987.1402 998.1172 1044.2907 1055.9802 1077.3135 1098.9259 1118.2398 1144.6052 1147.3113 1175.7237 1202.0540 1215.2870 1222.5261 1269.8511 1274.8747 1290.5258 1300.0567 1311.7782 1347.6218 1352.2465 1357.2018 1365.5452 1371.2209 1385.6622 1389.6228 1390.6734 1453.2247 1460.1868 1463.4809 1464.7537 1469.9650 1471.2501 1477.0456 1478.7976 1480.8543 1484.4089 1486.1589 1495.2010 1673.1422 2949.2520 2970.5053 2972.0870 2975.8997 2982.6595 2983.9581 3002.3701 3002.6962 3034.6749 3038.9763 3065.7495 3069.3118 3069.3677 3072.1206 3073.9661 3077.1820 3086.4618 3099.6447 3104.6594 3549.7515 3566.7653 2.5463 3.8173 3.3410 4.3733 2.3975 3.2988 3.5004 2.9220 3.3417 1.8779 2.7319 1.9544 1.1294 1.0542 2.8747 2.7854 2.3112 3.5231 2.9581 2.9247 2.5383 2.3232 1.2658 2.2270 1.2051 3.0263 4.5049 11.9042 1.1408 3.1690 1.3950 1.3940 2.1010 2.9864 2.2202 1.8647 1.8677 1.7700 3.2962 2.5760 1.9017 1.8903 1.9700 2.6948 2.0792 2.7878 1.7866 1.4862 2.0461 2.3576 2.4599 1.6273 1.2384 1.3976 1.1549 1.4198 1.2440 1.2343 1.4558 1.3105 1.3085 1.2052 1.2098 1.2185 1.2071 1.0758 1.1012 1.0801 1.0745 1.0571 1.0659 1.0578 1.0435 1.0694 1.0763 1.0584 1.6746 8.6719 1.0598 1.0378 1.0569 1.0414 1.0599 1.0358 1.0955 1.0659 1.0575 1.1012 1.1002 1.0990 1.1002 1.0989 1.1004 1.1002 1.0980 1.1021 1.1077 1.0657 1.0771 0.0009 0.0026 0.0031 0.0097 0.0059 0.0137 0.0209 0.0270 0.0449 0.0360 0.0822 0.0592 0.0392 0.0408 0.1294 0.1422 0.1298 0.2288 0.2204 0.2422 0.2380 0.2667 0.2045 0.4006 0.2288 0.6306 1.0703 3.3561 0.3644 1.1044 0.4956 0.6040 0.9194 1.3341 1.0291 0.8940 0.9546 0.9407 1.8560 1.4789 1.1162 1.2146 1.2943 1.8427 1.4794 2.0539 1.3791 1.1527 1.6664 2.0071 2.1406 1.4330 1.1765 1.3383 1.1332 1.4138 1.2612 1.3207 1.5685 1.4222 1.4376 1.3351 1.3686 1.3863 1.3755 1.3385 1.3834 1.3629 1.3582 1.3458 1.3593 1.3597 1.3445 1.3817 1.3973 1.3773 2.2058 14.3031 5.4314 5.3953 5.5006 5.4336 5.5556 5.4336 5.8181 5.6622 5.7377 5.9918 6.0923 6.1001 6.1071 6.1107 6.1264 6.1381 6.1625 6.2390 6.2906 7.9119 8.0733 0.0512 1.4991 1.3837 4.8586 2.9557 0.9322 3.3161 1.9868 1.6520 0.4345 4.0542 3.2484 0.0398 0.1502 3.9619 7.4938 3.5933 2.3738 20.6129 8.6212 5.4321 6.1990 75.2952 29.5362 134.0534 15.0550 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