Gaussian 09 GINC-KIMIK2124 CBGUSER 000095332 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10460.inp" -scrdir="/scratch/" chk=000095332.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 12 12 12 8 10 8 10 5 6 8 13 7 10 14 9 12 15 11 16 17 11 18 19 20 21 22 1.3662 1.3666 1.2206 1.2197 1.5221 1.5463 1.5057 1.096 1.5241 1.5038 1.0995 1.5021 1.5334 1.0992 1.4928 1.0975 1.0963 1.3366 1.0874 1.0865 1.0953 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 9 9 12 5 5 5 11 11 16 1 1 2 6 6 11 1 1 3 7 7 9 6 6 6 20 20 21 1 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 6 8 13 8 13 13 7 10 14 10 14 14 9 12 15 12 15 15 11 16 17 16 17 17 2 4 4 11 18 18 3 5 5 9 19 19 20 21 22 21 22 22 110.5785 115.8968 100.6082 109.2332 108.4065 112.259 109.7243 115.7727 101.9009 109.8352 115.2314 108.4985 104.9581 114.369 109.8298 109.6864 109.8901 106.1409 106.5853 115.0391 108.787 110.2499 107.1866 108.7189 106.4798 124.8909 108.8606 126.1083 124.0913 117.56 118.3389 124.8237 107.952 127.0855 123.8147 117.275 118.9095 110.906 111.0775 111.3967 107.5012 108.0263 107.7689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 4 4 4 10 10 10 14 14 14 4 4 7 7 14 14 4 4 12 12 15 15 4 4 4 9 9 9 15 15 15 5 5 16 16 17 17 6 6 18 18 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 2 4 3 5 7 10 14 7 10 14 7 10 14 9 12 15 9 12 15 9 12 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 11 18 11 18 11 18 20 21 22 20 21 22 20 21 22 9 19 9 19 9 19 7 19 7 19 173.9554 -10.1326 173.0387 -10.9909 -39.5747 86.2648 -162.8535 -156.1926 -30.353 80.5286 88.4031 -145.7574 -34.8757 27.5447 151.6268 -91.5466 139.7076 -96.2103 20.6164 -98.9241 25.158 141.9846 26.0394 -158.1112 -96.0088 79.8407 141.075 -43.0756 30.9936 -89.2315 154.3529 -87.7361 152.0388 35.6231 154.9709 34.7458 -81.6698 26.7686 -157.3783 152.9632 -31.1836 -87.7656 88.0875 -7.9821 173.1734 -132.032 49.1235 113.0883 -65.7563 56.7831 176.2699 -63.5785 -176.5678 -57.081 63.0706 -61.9712 57.5156 177.6672 -11.4776 168.8661 109.6239 -70.0324 -135.6471 44.6965 -0.069 179.5821 178.7672 -1.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4123 LenP2D= 14924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.74D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00298 0.00326 0.01270 0.01347 0.01399 0.01836 0.01995 0.03124 0.03457 0.03787 0.04047 0.04287 0.04739 0.05050 0.05467 0.05586 0.05590 0.05761 0.06001 0.06282 0.07379 0.09062 0.09706 0.10777 0.14591 0.15864 0.15975 0.16000 0.16003 0.16066 0.16342 0.17967 0.20216 0.21491 0.23542 0.24855 0.25837 0.26809 0.28501 0.29227 0.29946 0.30614 0.31448 0.32387 0.33688 0.33819 0.33960 0.34109 0.34130 0.34149 0.34183 0.34203 0.35128 0.35155 0.36240 0.49693 0.56650 0.94731 0.95354 RFO step: Lambda=-7.33359800D-08. 1 2 0.00080090 0.00000044 0.00000473 0.00000472 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75276 2.73662 2.32860 2.32809 2.93751 2.96854 2.88612 2.08291 2.92092 2.89870 2.09854 2.87323 2.92410 2.10278 2.86065 2.09243 2.09590 2.56210 2.07621 2.07486 2.08613 2.08805 2.08956 1.90198 1.98561 1.79445 1.96491 1.89320 1.89246 1.93058 2.05662 1.79331 1.87316 2.00582 1.89737 1.81909 1.92939 1.93335 1.88762 1.95173 1.87985 1.87925 1.99015 1.91540 1.89368 1.90030 1.91797 1.84042 2.10940 1.88502 2.28708 2.17081 2.02305 2.08913 2.12173 1.88297 2.27788 2.17088 2.02500 2.08731 1.94434 1.92620 1.93230 1.88667 1.88899 1.88348 3.02851 -0.16891 2.98977 -0.18566 -0.71062 1.51383 -2.85747 -2.75404 -0.52958 1.38230 1.45126 -2.60747 -0.69559 0.75422 2.92766 -1.29989 2.73940 -1.37035 0.68529 -1.44640 0.72704 2.78268 0.44259 -2.76255 -1.66543 1.41262 2.54427 -0.66087 0.28156 -1.85542 2.42515 -1.83677 2.30944 0.30683 2.41612 0.27913 -1.72348 0.45230 -2.72721 2.70859 -0.47092 -1.50000 1.60367 -0.44133 2.72151 -2.60423 0.55862 1.61754 -1.50280 0.96870 3.06468 -1.13431 3.12938 -1.05783 1.02637 -1.09204 1.00394 3.08814 0.07971 -3.06056 2.22494 -0.91533 -2.05057 1.09235 0.01605 -3.12691 3.13564 -0.00732 -0.00003 0.00003 -0.00006 -0.00008 -0.00005 -0.00006 -0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 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 -0.00004 0.00001 -0.00006 -0.00007 -0.00027 -0.00004 -0.00013 0.00001 0.00012 -0.00005 -0.00007 -0.00013 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00044 0.00017 -0.00033 -0.00016 -0.00005 -0.00007 0.00002 0.00018 0.00020 -0.00017 -0.00027 0.00009 0.00012 -0.00019 0.00013 -0.00008 0.00007 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00006 -0.00001 0.00013 0.00014 -0.00028 0.00008 0.00002 -0.00010 0.00008 0.00005 -0.00012 0.00002 0.00005 -0.00008 -0.00001 0.00011 -0.00005 -0.00003 0.00001 -0.00003 0.00061 0.00045 0.00012 0.00009 0.00096 0.00090 0.00114 0.00083 0.00077 0.00101 0.00098 0.00092 0.00116 -0.00103 -0.00119 -0.00126 -0.00068 -0.00084 -0.00090 -0.00088 -0.00104 -0.00111 -0.00076 -0.00092 -0.00128 -0.00145 -0.00108 -0.00125 -0.00057 -0.00059 -0.00061 -0.00069 -0.00071 -0.00073 -0.00051 -0.00053 -0.00055 -0.00054 -0.00057 -0.00049 -0.00052 -0.00086 -0.00088 0.00094 0.00087 0.00116 0.00110 0.00120 0.00113 -0.00021 -0.00019 -0.00018 -0.00026 -0.00023 -0.00023 -0.00024 -0.00021 -0.00021 0.00028 0.00009 0.00031 0.00012 0.00026 0.00007 -0.00050 -0.00030 -0.00043 -0.00023 -0.00004 0.00004 -0.00001 -0.00003 -0.00004 -0.00017 0.00000 0.00000 0.00004 -0.00017 0.00000 0.00003 -0.00004 -0.00002 -0.00008 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00010 -0.00005 0.00001 0.00007 0.00005 -0.00009 0.00002 -0.00012 0.00010 0.00009 0.00008 -0.00011 -0.00002 -0.00011 0.00001 -0.00003 -0.00005 0.00015 0.00004 0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00005 -0.00001 -0.00005 0.00007 -0.00025 0.00025 0.00000 0.00001 -0.00011 0.00009 0.00005 -0.00007 0.00002 0.00004 -0.00009 0.00004 0.00000 -0.00001 0.00002 0.00010 0.00023 -0.00019 -0.00017 -0.00003 0.00008 0.00013 -0.00006 0.00004 0.00009 -0.00013 -0.00002 0.00003 0.00088 0.00074 0.00078 0.00089 0.00075 0.00079 0.00089 0.00075 0.00079 -0.00021 -0.00007 -0.00017 -0.00003 -0.00011 0.00003 -0.00082 -0.00092 -0.00085 -0.00092 -0.00103 -0.00096 -0.00087 -0.00098 -0.00091 0.00006 0.00008 0.00003 0.00005 -0.00007 -0.00005 -0.00082 -0.00069 -0.00071 -0.00059 -0.00083 -0.00070 0.00018 0.00015 0.00014 0.00001 -0.00003 -0.00003 0.00019 0.00015 0.00015 0.00089 0.00066 0.00095 0.00072 0.00092 0.00069 -0.00006 0.00018 -0.00019 0.00005 -0.00008 0.00005 -0.00007 -0.00010 -0.00030 -0.00021 -0.00013 0.00002 0.00016 -0.00022 -0.00007 -0.00010 -0.00007 -0.00003 -0.00012 -0.00002 -0.00004 0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00006 0.00040 0.00018 -0.00026 -0.00012 -0.00013 -0.00005 -0.00009 0.00028 0.00029 -0.00010 -0.00038 0.00007 0.00002 -0.00019 0.00010 -0.00013 0.00022 0.00002 0.00008 0.00000 0.00001 0.00006 -0.00010 -0.00005 0.00012 0.00008 -0.00020 -0.00016 0.00026 -0.00011 0.00009 -0.00006 -0.00003 0.00009 -0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00071 0.00067 -0.00007 -0.00008 0.00093 0.00097 0.00127 0.00077 0.00081 0.00111 0.00085 0.00090 0.00119 -0.00015 -0.00045 -0.00048 0.00022 -0.00008 -0.00011 0.00001 -0.00029 -0.00032 -0.00096 -0.00099 -0.00146 -0.00148 -0.00119 -0.00122 -0.00139 -0.00151 -0.00146 -0.00162 -0.00174 -0.00169 -0.00139 -0.00151 -0.00145 -0.00049 -0.00049 -0.00045 -0.00046 -0.00093 -0.00093 0.00012 0.00018 0.00045 0.00051 0.00037 0.00044 -0.00003 -0.00004 -0.00004 -0.00024 -0.00026 -0.00026 -0.00005 -0.00006 -0.00006 0.00117 0.00075 0.00127 0.00084 0.00118 0.00075 -0.00056 -0.00012 -0.00062 -0.00018 2.75267 2.73666 2.32853 2.32799 2.93721 2.96833 2.88599 2.08293 2.92109 2.89849 2.09847 2.87312 2.92404 2.10275 2.86053 2.09240 2.09587 2.56212 2.07616 2.07484 2.08610 2.08803 2.08955 1.90205 1.98601 1.79463 1.96464 1.89308 1.89233 1.93053 2.05653 1.79359 1.87344 2.00572 1.89698 1.81916 1.92941 1.93315 1.88772 1.95160 1.88007 1.87927 1.99023 1.91540 1.89369 1.90036 1.91787 1.84036 2.10952 1.88510 2.28688 2.17065 2.02331 2.08902 2.12181 1.88291 2.27785 2.17096 2.02497 2.08725 1.94437 1.92622 1.93229 1.88663 1.88899 1.88348 3.02922 -0.16823 2.98970 -0.18574 -0.70969 1.51480 -2.85621 -2.75327 -0.52877 1.38341 1.45211 -2.60658 -0.69440 0.75407 2.92721 -1.30037 2.73961 -1.37044 0.68517 -1.44639 0.72675 2.78235 0.44163 -2.76353 -1.66688 1.41114 2.54308 -0.66209 0.28017 -1.85694 2.42369 -1.83838 2.30770 0.30514 2.41473 0.27762 -1.72493 0.45182 -2.72771 2.70814 -0.47138 -1.50093 1.60273 -0.44122 2.72169 -2.60378 0.55913 1.61791 -1.50236 0.96868 3.06464 -1.13435 3.12913 -1.05808 1.02611 -1.09208 1.00388 3.08807 0.08088 -3.05981 2.22621 -0.91448 -2.04940 1.09310 0.01550 -3.12703 3.13502 -0.00750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.004044 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432708e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 12 12 12 8 10 8 10 5 6 8 13 7 10 14 9 12 15 11 16 17 11 18 19 20 21 22 1.4567 1.4482 1.2322 1.232 1.5545 1.5709 1.5273 1.1022 1.5457 1.5339 1.1105 1.5204 1.5474 1.1127 1.5138 1.1073 1.1091 1.3558 1.0987 1.098 1.1039 1.1049 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 9 9 12 5 5 5 11 11 16 1 1 2 6 6 11 1 1 3 7 7 9 6 6 6 20 20 21 1 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 6 8 13 8 13 13 7 10 14 10 14 14 9 12 15 12 15 15 11 16 17 16 17 17 2 4 4 11 18 18 3 5 5 9 19 19 20 21 22 21 22 22 108.9756 113.7671 102.8142 112.5809 108.4725 108.4302 110.6144 117.8357 102.7493 107.3239 114.9248 108.711 104.2262 110.546 110.7726 108.1527 111.8261 107.7074 107.6734 114.0274 109.7446 108.4996 108.8794 109.8919 105.4482 120.8597 108.0034 131.0402 124.3782 115.9124 119.6984 121.566 107.8862 130.5128 124.382 116.0238 119.5941 111.4025 110.3632 110.7124 108.0982 108.231 107.9157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 4 4 4 10 10 10 14 14 14 4 4 7 7 14 14 4 4 12 12 15 15 4 4 4 9 9 9 15 15 15 5 5 16 16 17 17 6 6 18 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 2 4 3 5 7 10 14 7 10 14 7 10 14 9 12 15 9 12 15 9 12 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 11 18 11 18 11 18 20 21 22 20 21 22 20 21 22 9 19 9 19 9 19 7 19 7 173.5208 -9.6778 171.3011 -10.6376 -40.7158 86.736 -163.721 -157.7947 -30.3429 79.2 83.1509 -149.3973 -39.8544 43.2138 167.7425 -74.478 156.9558 -78.5155 39.2639 -82.8725 41.6562 159.4357 25.3587 -158.2823 -95.4218 80.9372 145.776 -37.8649 16.132 -106.308 138.9508 -105.2389 132.3211 17.5799 138.4332 15.9932 -98.748 25.9151 -156.2577 155.191 -26.9818 -85.9439 91.8834 -25.2865 155.9312 -149.2114 32.0064 92.6783 -86.1039 55.5026 175.5935 -64.9909 179.3001 -60.609 58.8066 -62.5693 57.5217 176.9372 4.567 -175.3571 127.4797 -52.4444 -117.4891 62.5868 0.9198 -179.1586 179.6589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294435 0.000000 2.293237 4.531599 0.000000 2.337460 2.433775 3.515576 0.000000 2.322926 3.496426 2.441585 1.522099 0.000000 3.186446 3.158573 4.149022 1.546286 2.600704 0.000000 3.662433 4.876184 2.983079 2.580140 1.524128 3.009303 0.000000 1.366238 1.220634 3.413138 1.505693 2.329743 2.475564 3.721863 0.000000 4.091476 4.588614 4.253785 2.562061 2.904911 1.502130 2.497121 3.724653 0.000000 1.366589 3.415105 1.219702 2.349981 1.503845 3.181427 2.557070 2.246486 3.596816 0.000000 4.265872 5.214467 3.796727 2.910218 2.545050 2.508700 1.492787 4.160742 1.336587 3.370103 0.000000 4.374623 3.519613 5.639998 2.520077 3.858836 1.533353 4.240423 3.320943 2.484916 4.596422 3.623649 0.000000 3.190751 2.698916 4.415360 1.095986 2.148726 2.208183 3.058874 2.140601 3.161400 3.250259 3.463002 2.572775 0.000000 2.754983 3.756226 2.893504 2.159050 1.099529 3.515941 2.143675 2.734131 3.897165 2.079447 3.427265 4.573996 2.339870 0.000000 2.936545 3.039571 4.027730 2.178159 3.112211 1.099197 3.654591 2.462942 2.093481 3.171706 3.129591 2.126407 3.031667 4.085183 0.000000 4.458879 5.398737 3.898890 3.060799 2.145862 3.619903 1.097450 4.331451 3.110085 3.430788 2.097850 4.578550 3.162594 2.311563 4.450321 0.000000 3.976340 5.579121 2.612677 3.472718 2.163683 3.892547 1.096310 4.371607 3.265013 2.666257 2.116775 5.232570 4.050425 2.628286 4.345468 1.757528 0.000000 4.993864 5.356161 5.132949 3.549158 3.987156 2.224937 3.468294 4.613205 1.087406 4.569968 2.085364 2.752157 4.088204 4.983863 2.558942 4.016923 4.126926 0.000000 5.253377 6.292212 4.463031 3.994510 3.521830 3.482621 2.212534 5.235053 2.090671 4.259350 1.086469 4.459879 4.492124 4.321723 4.027768 2.588299 2.464241 2.378145 0.000000 4.305596 2.908527 5.953665 2.743786 4.242804 2.179294 4.936381 3.093850 3.443501 4.831314 4.536782 1.095260 2.680116 4.829809 2.480323 5.281766 5.917459 3.773971 5.449490 0.000000 5.138777 4.361034 6.281441 3.484608 4.720399 2.181931 4.911096 4.204624 2.723479 5.340682 4.004038 1.095902 3.651178 5.534649 2.453865 5.304218 5.837709 2.543309 4.664212 1.767065 0.000000 4.981689 4.117377 6.101372 2.806509 4.014591 2.185938 4.220791 3.877726 2.775805 5.044453 3.675351 1.095917 2.478178 4.569935 3.057409 4.291172 5.287241 3.075344 4.435140 1.772996 1.770617 0.000000 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1.27719 1.30519 1.35371 1.53922 1.63493 1.69158 1.73202 22.33651 22.42398 22.45309 22.55083 22.57386 22.63114 22.65695 22.66466 22.73153 41.47789 41.51446 41.53391 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.85077 -18.78977 -18.78862 -10.05495 -10.05477 -9.94656 -9.94363 -9.93565 -9.91943 -9.91194 -9.91031 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13230 0.85926 0.95807 0.84334 1.22685 1.03039 1.21548 0.36226 0.08801 0.40419 1.13252 0.85912 0.98104 0.83900 1.24758 1.07245 1.06415 0.39634 0.20147 0.36094 1.13252 0.85913 0.98203 0.83730 1.16551 1.11775 1.10033 0.36974 0.24909 0.33736 1.17421 0.81403 0.72545 0.60356 0.87525 0.88099 0.91965 0.06683 0.02079 0.20821 1.17419 0.81404 0.72262 0.61183 0.88285 0.89083 0.90794 0.14114 0.01146 0.15396 1.17427 0.81406 0.72723 0.58039 0.86602 0.89030 0.89063 0.03772 0.04741 0.09106 1.17418 0.81421 0.72440 0.65274 0.87575 0.91221 0.92398 0.08683 0.16555 0.13625 1.17453 0.81384 0.80588 0.23554 0.86491 0.86028 0.75765 0.15330 0.04742 0.14748 1.17440 0.81409 0.75089 0.49061 0.86826 0.90437 0.83693 0.14653 0.02306 0.21197 1.17453 0.81389 0.80555 0.23203 0.84086 0.82224 0.81849 0.15052 0.04823 0.12368 1.17440 0.81414 0.75113 0.49702 0.86473 0.93082 0.81313 0.12630 0.08768 0.14148 1.17422 0.81428 0.72695 0.69533 0.91166 0.88513 0.92625 0.20091 0.15963 0.22909 0.51540 0.19451 0.51236 0.18890 0.51800 0.24300 0.51452 0.26105 0.51036 0.23726 0.51880 0.25569 0.51976 0.25722 0.51272 0.23599 0.51431 0.26388 0.51354 0.26591 4.1862 -0.7242 -2.3184 4.8398 -75.7705 -78.9169 -66.7522 0.9366 5.3776 4.5803 -1.9573 -5.1037 7.0610 0.9366 5.3776 4.5803 0.1473 -19.6841 -2.4407 23.8348 -4.0319 -1.4991 -4.9568 1.6441 -4.0383 -4.2383 -1087.9507 -1071.0290 -214.3239 -20.1908 34.7996 -16.0657 10.7697 -4.3944 -3.4124 -373.2437 -209.1503 -206.3213 6.1942 6.6091 -4.4167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341333 0.000000 2.341534 4.625608 0.000000 2.414489 2.514427 3.597711 0.000000 2.411343 3.601003 2.515141 1.554463 0.000000 3.264357 3.267953 4.203121 1.570882 2.617685 0.000000 3.780025 5.019959 3.068574 2.655058 1.545686 3.069249 0.000000 1.456696 1.232244 3.527928 1.527271 2.408737 2.514075 3.833157 0.000000 4.325979 4.718108 4.528677 2.540849 2.925203 1.520446 2.539248 3.823728 0.000000 1.448155 3.524888 1.231974 2.412822 1.533928 3.231304 2.596241 2.364530 3.795572 0.000000 4.504473 5.354643 4.101308 2.913708 2.566349 2.545181 1.513788 4.279430 1.355805 3.570074 0.000000 4.295659 3.398847 5.650114 2.566356 3.959929 1.547369 4.475292 3.183657 2.540772 4.607053 3.776799 0.000000 3.308017 2.799401 4.546000 1.102230 2.224208 2.185723 3.139942 2.175509 2.961093 3.355611 3.323033 2.649087 0.000000 2.813878 3.818731 2.983198 2.162779 1.110499 3.529619 2.173392 2.774100 3.865563 2.103183 3.396451 4.687104 2.414902 0.000000 2.941940 3.308795 3.830210 2.189758 2.967984 1.112743 3.482506 2.571325 2.139891 3.033192 3.061761 2.162869 3.068683 3.977353 0.000000 4.562136 5.643597 3.844165 3.283182 2.184388 3.892557 1.107264 4.514193 3.276251 3.399800 2.145303 5.144079 3.447833 2.294579 4.471564 0.000000 3.977212 5.627701 2.583299 3.472592 2.169600 3.789396 1.109105 4.398691 3.236597 2.593053 2.159671 5.290647 4.124549 2.762045 3.919851 1.763628 0.000000 5.290890 5.478361 5.515969 3.508121 4.023327 2.231334 3.527900 4.718485 1.098683 4.840232 2.126337 2.695839 3.801905 4.946058 2.725595 4.172750 4.147700 0.000000 5.554024 6.446390 4.879602 3.994980 3.554319 3.532807 2.226109 5.377161 2.124635 4.522239 1.097970 4.617421 4.304143 4.279420 4.009860 2.520193 2.596969 2.442375 0.000000 4.085868 2.693123 5.825317 2.791132 4.302940 2.204474 5.124625 2.865329 3.503927 4.735530 4.663289 1.103931 2.865042 4.919936 2.532101 5.806780 5.906277 3.765137 5.587538 0.000000 5.063330 4.294823 6.253861 3.529785 4.792099 2.192065 5.101577 4.105293 2.804621 5.329858 4.153841 1.104947 3.712168 5.625253 2.483761 5.831628 5.819792 2.549811 4.838035 1.788132 0.000000 4.954077 3.901184 6.255131 2.858402 4.220012 2.197116 4.620440 3.717432 2.796149 5.157578 3.893032 1.105750 2.509396 4.779598 3.092767 5.073535 5.574020 2.877000 4.633138 1.790284 1.787535 0.000000 1.1257835 1.0788469 0.6253430 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4110 LenP2D= 14782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.564375639798 -573.366847938635 0.197527701163 -573.779994438502 -0.413146499867 -573.869271852183 -0.089277413681 -573.881727263243 -0.012455411060 -573.886227380215 -0.004500116972 -573.886369623654 -0.000142243440 -573.886380483032 -0.000010859377 -573.886383853040 -0.000003370008 -573.886532044149 -0.000148191109 -573.886531724451 0.000000319698 -573.886532371773 -0.000000647322 -573.886532431663 -0.000000059890 -573.886532454780 -0.000000023117 -573.886532455910 -0.000000001130 -573.886532456004 -0.000000000094 -573.886532456024 -0.000000000020 -573.886532456029 -0.000000000005 -573.886532456 18 5.720970400424e+02 -2.787679358492e+03 9.179616766648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64695969e+00 -2.84918495e-01 -9.12134295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.050207029 0.010009572 0.032686780 -0.016914993 0.024301898 0.003481885 -0.013759104 -0.017581962 0.016374752 0.000144099 -0.002510117 -0.016006211 0.015969193 -0.010338165 -0.000391555 0.009444921 0.004541780 0.003066384 0.000688447 -0.007303780 -0.005693566 0.032485551 0.028180595 -0.017362292 -0.000357847 0.004577639 0.002538137 0.017023038 -0.036672367 -0.014799473 0.000678998 -0.008222012 -0.000284719 0.000374990 0.007479385 0.000330247 0.005554723 0.006657389 0.000795271 -0.002515751 0.001327120 -0.006076493 -0.005857636 0.002045213 0.006350253 0.000620914 -0.003477861 -0.007986970 -0.005120023 -0.005634708 -0.000059018 0.004912032 0.005390664 0.004430945 0.003960162 -0.006829313 0.000177604 -0.003937379 0.005276090 -0.000888723 0.003945402 0.000663227 0.004410615 0.002867293 -0.001880287 -0.005093852 0.050207029 0.012861490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.903101247175 -573.903147608821 -0.000046361646 -573.903147623384 -0.000000014562 -573.903147773243 -0.000000149859 -573.903147874713 -0.000000101470 -573.903147885514 -0.000000010801 -573.903147886514 -0.000000001001 -573.903147886532 -0.000000000018 -573.903147886567 -0.000000000035 -573.903147886570 -0.000000000003 -573.903147887 10 5.711978658408e+02 -2.757262328578e+03 9.034151453272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 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 O O O O O O O O O O O O O O O O O O O O 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 -18.835290 -18.796030 -18.795910 -10.056435 -10.056396 -9.958790 -9.955682 -9.941893 -9.928988 -9.921611 -9.918351 -9.901140 -1.045748 -1.003686 -0.962091 -0.803444 -0.732362 -0.722675 -0.650886 -0.626923 -0.576146 -0.572373 -0.527235 -0.489762 -0.465466 -0.449301 -0.439384 -0.428508 -0.412463 -0.403630 -0.398888 -0.375740 -0.373725 -0.364498 -0.359281 -0.350340 -0.343435 -0.327404 -0.316029 -0.301770 -0.294741 -0.264576 -0.245709 -0.234075 -0.092243 -0.066286 -0.035953 0.037539 0.068069 0.075595 0.088268 0.092786 0.104882 0.109215 0.122273 0.124455 0.133183 0.144591 0.147100 0.150275 0.176477 0.184677 0.187338 0.199814 0.204012 0.218486 0.227949 0.247820 0.256878 0.264441 0.279925 0.282026 0.295931 0.307217 0.329863 0.337455 0.341674 0.348531 0.354723 0.362124 0.388141 0.392307 0.401093 0.414613 0.419569 0.426253 0.442632 0.475474 0.480444 0.484512 0.493848 0.509676 0.527747 0.550249 0.585235 0.595134 0.638636 0.676727 0.695472 0.726560 0.732519 0.759048 0.780327 0.816933 0.847472 0.852268 0.869838 0.893217 0.904396 0.942370 0.949707 0.993860 1.005781 1.031566 1.076458 1.084622 1.110338 1.117684 1.130132 1.162926 1.194905 1.261204 1.290517 1.338157 1.515952 1.624143 1.666201 1.718728 22.322788 22.407211 22.456383 22.544346 22.574004 22.613707 22.639332 22.649337 22.709588 41.475435 41.502243 41.527744 29.114640 29.116284 29.116522 15.956081 15.956125 15.956359 15.956138 15.958637 15.956977 15.956391 15.956146 15.956578 2.462034 2.703328 2.829203 1.447432 1.461712 1.572102 1.621104 1.753136 1.716921 1.482510 1.350254 1.337613 1.211474 1.465889 1.419067 1.715564 1.887363 1.232450 2.225140 1.505915 1.649029 1.459440 1.323412 1.364691 1.772579 1.362845 1.420289 1.492831 2.465679 2.255233 2.512787 1.163029 2.218233 2.340854 1.377249 2.226271 1.551072 1.456172 1.412050 1.314472 1.328242 1.703397 1.356857 1.287052 1.309817 1.459838 1.462151 1.527541 1.411233 1.508340 1.393616 1.841595 1.328903 1.348867 1.649428 1.462194 1.591856 1.460375 1.805090 1.782173 1.863450 1.777773 1.509152 1.710476 1.578917 1.631183 1.718277 1.742274 1.719065 2.196834 1.886414 2.020332 1.869347 1.694071 1.835594 2.054897 2.590536 2.661185 2.240045 2.367488 2.661355 2.272596 1.778487 2.058122 2.763388 2.243920 2.609784 2.590337 2.250709 2.521454 2.665988 2.618651 2.719491 2.777095 2.761772 2.761255 2.778732 3.096029 3.080972 3.038902 2.943542 2.926041 2.992908 2.767206 2.744172 2.656304 2.937390 2.643070 2.712212 2.709567 2.806423 2.953531 3.065606 5.042115 5.127044 5.388878 57.409153 57.399544 57.401845 57.406282 57.414174 57.394087 57.388972 57.386265 57.386306 105.849441 105.844393 105.839001 5.711978658408D+02 PT1078S 2017-06-20T21:00:58.000+02:00 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 O O O C C C C C C C C C H H H H H H H H H H -0.120153 -0.154610 -0.150748 -0.288947 -0.310866 -0.119083 -0.466113 0.139172 -0.221104 0.169981 -0.200839 -0.723465 0.290087 0.298735 0.238993 0.224427 0.252377 0.225505 0.223011 0.251290 0.221802 0.220547 0.00000 -9.95879 -9.95568 -9.94189 -9.92899 -9.92161 -9.91835 -9.90114 -1.04575 -1.00369 -0.96209 -0.80344 -0.73236 -0.72267 -0.65089 -0.62692 -0.57615 -0.57237 -0.52724 -0.48976 -0.46547 -0.44930 -0.43938 -0.42851 -0.41246 -0.40363 -0.39889 -0.37574 -0.37372 -0.36450 -0.35928 -0.35034 -0.34343 -0.32740 -0.31603 -0.30177 -0.29474 -0.26458 -0.24571 -0.23408 -0.09224 -0.06629 -0.03595 0.03754 0.06807 0.07560 0.08827 0.09279 0.10488 0.10921 0.12227 0.12445 0.13318 0.14459 0.14710 0.15028 0.17648 0.18468 0.18734 0.19981 0.20401 0.21849 0.22795 0.24782 0.25688 0.26444 0.27993 0.28203 0.29593 0.30722 0.32986 0.33746 0.34167 0.34853 0.35472 0.36212 0.38814 0.39231 0.40109 0.41461 0.41957 0.42625 0.44263 0.47547 0.48044 0.48451 0.49385 0.50968 0.52775 0.55025 0.58524 0.59513 0.63864 0.67673 0.69547 0.72656 0.73252 0.75905 0.78033 0.81693 0.84747 0.85227 0.86984 0.89322 0.90440 0.94237 0.94971 0.99386 1.00578 1.03157 1.07646 1.08462 1.11034 1.11768 1.13013 1.16293 1.19490 1.26120 1.29052 1.33816 1.51595 1.62414 1.66620 1.71873 22.32279 22.40721 22.45638 22.54435 22.57400 22.61371 22.63933 22.64934 22.70959 41.47543 41.50224 41.52774 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83529 -18.79603 -18.79591 -10.05644 -10.05640 -9.95879 -9.95568 -9.94189 -9.92899 -9.92161 -9.91835 -9.90114 -1.04575 -1.00369 -0.96209 -0.80344 -0.73236 -0.72267 -0.65089 -0.62692 -0.57615 -0.57237 -0.52724 -0.48976 -0.46547 -0.44930 -0.43938 -0.42851 -0.41246 -0.40363 -0.39889 -0.37574 -0.37372 -0.36450 -0.35928 -0.35034 -0.34343 -0.32740 -0.31603 -0.30177 -0.29474 -0.26458 -0.24571 -0.23408 -0.09224 -0.06629 -0.03595 0.03754 0.06807 0.07560 0.08827 0.09279 0.10488 0.10921 0.12227 0.12445 0.13318 0.14459 0.14710 0.15028 0.17648 0.18468 0.18734 0.19981 0.20401 0.21849 0.22795 0.24782 0.25688 0.26444 0.27993 0.28203 0.29593 0.30722 0.32986 0.33746 0.34167 0.34853 0.35472 0.36212 0.38814 0.39231 0.40109 0.41461 0.41957 0.42625 0.44263 0.47547 0.48044 0.48451 0.49385 0.50968 0.52775 0.55025 0.58524 0.59513 0.63864 0.67673 0.69547 0.72656 0.73252 0.75905 0.78033 0.81693 0.84747 0.85227 0.86984 0.89322 0.90440 0.94237 0.94971 0.99386 1.00578 1.03157 1.07646 1.08462 1.11034 1.11768 1.13013 1.16293 1.19490 1.26120 1.29052 1.33816 1.51595 1.62414 1.66620 1.71873 22.32279 22.40721 22.45638 22.54435 22.57400 22.61371 22.63933 22.64934 22.70959 41.47543 41.50224 41.52774 0.58052 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09112 -0.00004 -0.08371 0.02948 -0.01344 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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 H 1S 2S 14 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13253 0.85908 0.96707 0.88864 1.18461 1.00440 1.19308 0.37448 0.16343 0.42579 1.13256 0.85907 0.98477 0.84375 1.24575 1.06793 1.05493 0.39594 0.20600 0.36312 1.13256 0.85909 0.98511 0.84242 1.15586 1.14158 1.07137 0.35940 0.28288 0.32310 1.17430 0.81405 0.72500 0.62391 0.86435 0.85591 0.91569 0.07924 0.02218 0.22112 1.17428 0.81406 0.72207 0.62845 0.86475 0.87568 0.90026 0.11860 0.01573 0.13715 1.17433 0.81409 0.72588 0.58913 0.85910 0.87992 0.87821 0.03344 0.03918 0.11277 1.17423 0.81423 0.72215 0.67616 0.86730 0.89083 0.92970 0.07793 0.15978 0.17097 1.17470 0.81381 0.80614 0.28921 0.84055 0.84891 0.72657 0.14674 0.04293 0.14623 1.17445 0.81411 0.75305 0.50399 0.88974 0.89750 0.79852 0.12486 0.01706 0.22922 1.17470 0.81388 0.80575 0.28672 0.82975 0.79457 0.79195 0.14758 0.06083 0.12704 1.17444 0.81418 0.75118 0.51483 0.87858 0.92019 0.78591 0.08409 0.08219 0.19139 1.17424 0.81432 0.72409 0.71193 0.91636 0.87008 0.92429 0.21801 0.14651 0.22358 0.51128 0.20293 0.50730 0.20440 0.51139 0.24706 0.51151 0.26616 0.50390 0.23559 0.51351 0.26555 0.51464 0.26684 0.50861 0.23687 0.51005 0.26991 0.50935 0.27526 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 O O O C C C C C C C C C H H H H H H H H H H -0.193119 -0.153835 -0.153377 -0.295732 -0.251035 -0.106053 -0.483272 0.164205 -0.202508 0.167211 -0.196977 -0.723395 0.285782 0.288307 0.241546 0.222329 0.260504 0.220937 0.218523 0.254523 0.220043 0.215391 0.00000 1.84346542e+00 -4.83772112e-01 -8.72492122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6856 -1.2296 -2.2177 5.3278 -77.1133 -77.4016 -67.7491 1.3157 4.9161 5.4891 -3.0253 -3.3136 6.3389 1.3157 4.9161 5.4891 7.7928 -30.7322 5.1463 22.8538 -4.8966 0.1394 -6.9525 -0.9735 0.3901 -4.7554 -1130.3723 -1128.0496 -210.1618 -16.2387 29.0654 -6.4227 19.6268 -7.9748 -3.3780 -389.4853 -225.6507 -214.1838 11.6146 -1.4958 0.9512 0 -573.9031479 3.975E-9 3.486E-5 -2.2492297,-2.4635866,4.7128163,0.9781606,3.6549637,4.0810174 C01 [X(C9H10O3)] 1.8434654 -0.4837721 -0.8724921 @ 0.000020715 0.000038949 -0.000049662 0.000031251 -0.000054599 -0.000015297 0.000037351 0.000055222 -0.000045838 0.000015839 -0.000044071 0.000057368 -0.000089180 0.000114911 0.000020633 -0.000052311 -0.000021278 -0.000022421 0.000041232 -0.000002690 0.000021313 -0.000019413 0.000024819 0.000026290 0.000036469 0.000068821 0.000025733 0.000017598 -0.000123592 0.000007482 -0.000032198 -0.000004783 -0.000027281 -0.000015828 -0.000016330 -0.000018128 0.000000389 -0.000015402 -0.000010700 0.000028322 -0.000043600 0.000008458 -0.000003822 0.000017444 -0.000010517 0.000005756 -0.000004371 0.000012049 0.000014984 0.000007626 0.000004939 -0.000015277 -0.000019625 0.000009028 0.000000494 0.000010925 0.000012399 -0.000001362 -0.000001022 -0.000005646 -0.000014792 0.000008094 -0.000003983 -0.000006218 0.000004553 0.000003780 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000095332 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16563.inp" -scrdir="/scratch/" chk=000095332-Freq.chk nprocshared=8 mem=31GB #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 000095332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000070 0.016661 0.005652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.030236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.7461966886 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341333 0.000000 2.341533 4.625608 0.000000 2.414489 2.514427 3.597711 0.000000 2.411342 3.601002 2.515141 1.554463 0.000000 3.264357 3.267953 4.203121 1.570882 2.617685 0.000000 3.780024 5.019959 3.068574 2.655058 1.545686 3.069249 0.000000 1.456696 1.232244 3.527928 1.527271 2.408736 2.514075 3.833156 0.000000 4.325978 4.718108 4.528677 2.540848 2.925203 1.520445 2.539248 3.823728 0.000000 1.448154 3.524888 1.231974 2.412822 1.533928 3.231304 2.596241 2.364529 3.795572 0.000000 4.504472 5.354643 4.101308 2.913707 2.566349 2.545180 1.513788 4.279430 1.355806 3.570074 0.000000 4.295658 3.398847 5.650113 2.566356 3.959928 1.547369 4.475292 3.183657 2.540772 4.607053 3.776799 0.000000 3.308018 2.799402 4.545999 1.102229 2.224207 2.185723 3.139941 2.175509 2.961092 3.355610 3.323032 2.649087 0.000000 2.813877 3.818731 2.983197 2.162779 1.110499 3.529619 2.173391 2.774099 3.865563 2.103182 3.396451 4.687104 2.414902 0.000000 2.941940 3.308795 3.830210 2.189758 2.967984 1.112742 3.482506 2.571325 2.139891 3.033192 3.061761 2.162868 3.068682 3.977353 0.000000 4.562136 5.643597 3.844165 3.283182 2.184389 3.892557 1.107264 4.514193 3.276251 3.399800 2.145302 5.144079 3.447833 2.294579 4.471564 0.000000 3.977212 5.627701 2.583299 3.472593 2.169601 3.789396 1.109105 4.398691 3.236598 2.593053 2.159672 5.290648 4.124549 2.762045 3.919852 1.763628 0.000000 5.290890 5.478362 5.515969 3.508121 4.023327 2.231334 3.527900 4.718485 1.098683 4.840232 2.126337 2.695839 3.801905 4.946059 2.725596 4.172749 4.147700 0.000000 5.554024 6.446391 4.879602 3.994980 3.554320 3.532808 2.226110 5.377162 2.124636 4.522239 1.097970 4.617421 4.304143 4.279420 4.009860 2.520193 2.596969 2.442375 0.000000 4.085868 2.693124 5.825317 2.791133 4.302940 2.204474 5.124625 2.865330 3.503926 4.735530 4.663289 1.103930 2.865043 4.919936 2.532100 5.806780 5.906277 3.765137 5.587538 0.000000 5.063330 4.294822 6.253861 3.529784 4.792098 2.192065 5.101577 4.105293 2.804620 5.329857 4.153841 1.104946 3.712168 5.625253 2.483760 5.831627 5.819792 2.549811 4.838036 1.788131 0.000000 4.954077 3.901185 6.255130 2.858402 4.220012 2.197116 4.620440 3.717432 2.796148 5.157578 3.893032 1.105750 2.509396 4.779599 3.092767 5.073535 5.574020 2.876999 4.633138 1.790285 1.787534 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,6,5,4,10,8,3,2,1/CRV:2.3,3.3,8.3,9.3,10.1,11.1/rA:22OO1O1CCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s1s3s5;s7s9;s6;s4;s5;s6;s7;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1257836 1.0788469 0.6253431 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= 4278 NPrTT= 22018 LenC2= 4110 LenP2D= 14782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.595199323254 -573.348346621582 0.246852701672 -573.772826917680 -0.424480296098 -573.851675073276 -0.078848155596 -573.886923387891 -0.035248314614 -573.902621265705 -0.015697877815 -573.903063249983 -0.000441984278 -573.903096967282 -0.000033717299 -573.903110313993 -0.000013346710 -573.903077566092 0.000032747901 -573.903076559052 0.000001007040 -573.903077999573 -0.000001440520 -573.903077976031 0.000000023542 -573.903078048225 -0.000000072194 -573.903078052783 -0.000000004558 -573.903078052927 -0.000000000144 -573.903078052949 -0.000000000022 -573.903078052955 -0.000000000006 -573.903078053 18 5.711981833724e+02 -2.757262696286e+03 9.034152381718e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 1.66D+02 5.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 5.43D+01 1.64D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.01D-01 6.45D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 6.55D-05 7.89D-04. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 7.76D-09 8.97D-06. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 8.59D-13 1.43D-07. 1 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 3.90D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.438 -9.900 117.251 0.585 -0.945 71.544 165.376 -35.905 227.089 -6.391 3.039 129.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.500S 2017-06-20T21:02:34.000+02:00 -18.83529 -18.79603 -18.79592 -10.05644 -10.05640 -9.95879 -9.95568 -9.94188 -9.92898 -9.92160 -9.91834 -9.90113 -1.04575 -1.00369 -0.96209 -0.80344 -0.73236 -0.72267 -0.65089 -0.62692 -0.57615 -0.57237 -0.52723 -0.48976 -0.46546 -0.44930 -0.43938 -0.42850 -0.41246 -0.40363 -0.39889 -0.37574 -0.37373 -0.36450 -0.35928 -0.35034 -0.34344 -0.32740 -0.31603 -0.30177 -0.29474 -0.26458 -0.24571 -0.23407 -0.09225 -0.06629 -0.03595 0.03754 0.06808 0.07559 0.08828 0.09279 0.10489 0.10922 0.12228 0.12446 0.13319 0.14459 0.14711 0.15027 0.17648 0.18468 0.18734 0.19982 0.20402 0.21848 0.22795 0.24782 0.25689 0.26444 0.27994 0.28203 0.29594 0.30723 0.32988 0.33746 0.34167 0.34854 0.35474 0.36214 0.38817 0.39231 0.40109 0.41460 0.41959 0.42625 0.44266 0.47551 0.48044 0.48452 0.49386 0.50967 0.52774 0.55027 0.58522 0.59513 0.63865 0.67674 0.69548 0.72655 0.73251 0.75907 0.78034 0.81692 0.84747 0.85227 0.86985 0.89322 0.90440 0.94237 0.94971 0.99387 1.00578 1.03158 1.07647 1.08463 1.11035 1.11770 1.13015 1.16293 1.19490 1.26121 1.29053 1.33815 1.51595 1.62416 1.66620 1.71873 22.32279 22.40721 22.45638 22.54435 22.57401 22.61372 22.63934 22.64934 22.70959 41.47543 41.50224 41.52774 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 O O O C C C C C C C C C H H H H H H H H H H -0.193109 -0.153841 -0.153364 -0.295531 -0.251178 -0.106027 -0.483163 0.164114 -0.202357 0.167196 -0.196997 -0.723422 0.285723 0.288369 0.241490 0.222287 0.260472 0.220900 0.218502 0.254511 0.220046 0.215379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.193109 -0.153841 -0.153364 -0.009807 0.037190 0.135463 -0.000404 0.164114 0.018543 0.167196 0.021505 -0.033486 0.00000 -1.53803935e+00 -1.10851967e+00 8.93773828e-01 1.00438484e+02 -9.89974809e+00 1.17250807e+02 5.85309650e-01 -9.45002671e-01 7.15436399e+01 -18.1954 -12.6190 -9.5828 -0.0003 0.0006 0.0008 56.1164 63.2855 139.7858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.8587 63.2009 139.7849 174.1496 223.6357 233.7500 300.7213 312.3579 343.8995 402.9908 460.2626 490.3089 520.3018 564.3830 607.9284 659.7936 705.1692 710.9731 750.0201 792.3701 809.1841 858.9012 896.2487 905.3394 957.6826 978.7352 983.2687 1042.3966 1061.5523 1091.1495 1110.9781 1119.8904 1134.3282 1203.0718 1212.4463 1229.0342 1245.3467 1280.0707 1293.2242 1313.4058 1325.7429 1347.9430 1375.0951 1400.3711 1467.1813 1477.5106 1483.0733 1682.8982 1701.7814 1769.7625 2941.2565 2969.5638 2980.9403 2983.8854 3020.5389 3068.4349 3080.0975 3090.7064 3101.1497 3132.6626 2.9093 5.1107 14.5106 4.8409 3.4908 1.0711 2.9003 2.6412 6.3140 5.2216 5.7240 2.6779 5.3813 7.1898 5.7342 4.8360 1.6983 4.5918 4.9651 5.6780 6.0202 2.1670 3.3283 2.4307 1.6781 1.5240 1.8444 2.0318 2.6674 2.6188 7.8351 1.6212 1.7453 1.1273 1.2106 1.2765 1.5347 1.4088 1.3531 1.7209 1.3544 1.4837 1.5806 1.2173 1.0830 1.0522 1.0456 7.0306 12.6515 12.5748 1.0823 1.0753 1.0679 1.0362 1.0986 1.0871 1.0992 1.0999 1.0844 1.0990 0.0053 0.0120 0.1671 0.0865 0.1029 0.0345 0.1545 0.1518 0.4400 0.4996 0.7144 0.3793 0.8583 1.3493 1.2486 1.2404 0.4976 1.3675 1.6456 2.1004 2.3225 0.9419 1.5752 1.1738 0.9068 0.8601 1.0506 1.3008 1.7710 1.8370 5.6978 1.1980 1.3231 0.9613 1.0485 1.1361 1.4023 1.3601 1.3333 1.7491 1.4025 1.5884 1.7609 1.4065 1.3736 1.3534 1.3551 11.7316 21.5874 23.2050 5.5164 5.5868 5.5910 5.4358 5.9057 6.0304 6.1443 6.1902 6.1447 6.3546 1.0578 0.4092 3.4564 3.1881 3.1883 0.1405 2.3954 1.8199 3.7390 3.2125 3.3869 8.3783 18.1146 7.0085 3.3299 27.3128 35.2333 14.3905 26.7579 67.9882 164.6331 20.7907 19.5030 46.9466 5.3706 5.4213 15.0225 21.6018 30.3784 1.5842 141.1599 22.2945 2.5464 7.0735 1.8120 0.8578 0.1980 6.9114 0.5805 3.8384 4.1502 4.6220 2.1341 18.5654 20.1684 10.5201 11.4247 9.8888 469.8965 87.3413 12.6065 12.6260 20.5527 22.1991 12.2420 4.4875 33.4506 13.9770 4.7612 37.8571 8 8 8 6 6 6 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