Gaussian 09 GINC-KIMIK2020 CBGUSER 000283844 EM64L-G09RevD.01 26-Mar-2018 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 166.11249999999995 0 1 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14847.inp" -scrdir="/scratch/" chk=000283844.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 000283844 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 26 13 4 5 15 6 7 14 8 9 16 17 18 19 20 21 11 22 12 23 11 12 13 24 25 1.3874 0.9924 1.2135 1.4912 1.3885 1.0162 1.5334 1.5316 1.1252 1.4206 1.4247 1.0957 1.0956 1.0978 1.0979 1.097 1.0958 1.3853 1.0865 1.3843 1.0857 1.4099 1.4097 1.4599 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 3 6 6 7 3 3 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 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 13 13 13 26 5 15 15 6 7 14 7 14 14 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 12 13 13 10 24 24 10 25 25 2 10 10 111.762 123.5088 116.024 118.4227 110.5465 108.408 108.0387 111.477 109.1896 109.1052 122.0856 118.3597 119.5202 111.2075 112.2885 111.4527 107.2135 107.3831 107.0266 111.5507 110.7137 112.6397 107.1926 107.534 106.933 119.7516 120.293 119.9536 119.8179 120.209 119.9718 119.5434 118.6789 121.7777 120.7391 120.3105 118.9502 120.6253 120.4065 118.9681 118.0225 112.0301 129.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 5 5 5 15 15 15 4 4 15 15 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 12 12 13 13 11 11 13 13 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 2 10 6 7 14 6 7 14 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 1 2 1 2 -0.0975 179.9428 -81.7197 155.8124 37.7021 81.7223 -40.7457 -158.856 -9.7425 172.4052 -172.8132 9.3345 178.1436 -61.7165 58.3555 -61.2015 58.9383 179.0104 59.4191 179.559 -60.369 -56.0042 -175.2859 65.0384 -177.9042 62.8141 -56.8616 61.4256 -57.856 -177.5317 -177.2708 2.2508 0.5573 -179.9211 177.3716 -2.2105 -0.5373 179.8806 -0.3772 179.762 -179.9004 0.2388 0.3356 -179.8015 179.9187 -0.2184 0.1709 -179.9664 -179.8168 0.0459 -0.1499 179.9853 179.8374 -0.0275 -179.9179 0.1285 0.0947 -179.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4989 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.62D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00334 0.00341 0.00740 0.01295 0.01750 0.01811 0.01858 0.01872 0.01984 0.02008 0.02051 0.02095 0.02154 0.02161 0.02490 0.04056 0.04682 0.05459 0.05519 0.05581 0.05598 0.05973 0.06022 0.14798 0.15933 0.15986 0.16000 0.16000 0.16000 0.16000 0.16016 0.16077 0.16113 0.16239 0.16251 0.17179 0.17966 0.22028 0.22506 0.23131 0.24118 0.24360 0.25030 0.25478 0.27421 0.29091 0.29839 0.31369 0.32966 0.33917 0.33992 0.34073 0.34149 0.34165 0.34222 0.34259 0.34331 0.35304 0.35374 0.36969 0.39861 0.41416 0.43500 0.43551 0.45036 0.46164 0.47887 0.48536 0.48988 0.52410 0.85065 RFO step: Lambda=-1.07675701D-07. 1 2 0.00079466 0.00000046 0.00000378 0.00000376 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 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 2.67221 1.87864 2.38080 2.79074 2.62344 1.93002 2.93005 2.91474 2.09506 2.70684 2.70827 2.08944 2.08918 2.08605 2.08724 2.08546 2.09330 2.64908 2.06690 2.64430 2.07382 2.68560 2.69055 2.78112 2.07009 2.06681 1.88084 2.19610 2.03562 2.04798 1.95403 1.89983 1.87955 1.94508 1.89721 1.88580 2.13567 2.08325 2.06418 1.93069 1.92726 1.94055 1.88978 1.88957 1.88440 1.94111 1.92643 1.93390 1.89056 1.89421 1.87575 2.09911 2.10147 2.08260 2.11084 2.08033 2.09200 2.07111 2.07289 2.13919 2.11611 2.10267 2.06440 2.10499 2.10124 2.07696 2.10436 1.96954 2.20928 0.00083 -3.14152 -1.33991 2.78507 0.74468 1.70935 -0.44885 -2.48925 -0.05855 3.09747 -3.10722 0.04879 3.04350 -1.14798 0.94337 -1.10713 0.98457 3.07592 0.96934 3.06103 -1.13080 -1.03409 -3.13300 1.07444 3.08557 0.98666 -1.08908 1.00231 -1.09659 3.11085 -3.11933 0.01926 0.00799 -3.13660 3.12334 -0.01413 -0.00442 3.14130 -0.00704 3.13851 3.13752 -0.00011 -0.00022 -3.14084 3.13722 -0.00339 0.00227 3.13999 -3.13741 0.00030 0.00138 -3.14117 3.14099 -0.00157 -3.14050 0.00029 0.00309 -3.13931 0.00010 0.00007 0.00000 -0.00004 -0.00006 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00010 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00005 0.00005 0.00002 0.00004 0.00000 -0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00008 0.00001 0.00001 0.00002 -0.00003 -0.00008 -0.00005 -0.00001 -0.00002 -0.00007 0.00007 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00009 -0.00008 -0.00001 -0.00024 0.00025 -0.00004 -0.00011 -0.00005 -0.00129 -0.00137 -0.00131 -0.00051 -0.00032 0.00076 0.00095 0.00050 0.00049 0.00048 0.00052 0.00051 0.00050 0.00057 0.00057 0.00055 0.00049 0.00051 0.00048 0.00047 0.00048 0.00045 0.00039 0.00041 0.00038 0.00019 0.00019 -0.00001 0.00000 -0.00015 -0.00013 0.00004 0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00026 0.00028 -0.00026 0.00028 0.00018 0.00013 0.00000 -0.00010 -0.00008 0.00001 -0.00001 0.00015 0.00006 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00011 0.00003 0.00002 0.00005 0.00002 -0.00005 0.00022 -0.00004 -0.00003 0.00013 -0.00002 0.00009 0.00003 -0.00015 0.00008 -0.00017 0.00006 0.00004 0.00014 -0.00005 0.00015 -0.00010 -0.00001 -0.00031 0.00010 0.00007 0.00013 0.00002 -0.00014 0.00004 0.00011 -0.00003 0.00005 -0.00003 0.00000 0.00007 -0.00007 0.00014 -0.00011 -0.00003 0.00000 -0.00007 0.00007 0.00002 -0.00005 0.00003 -0.00007 0.00001 0.00006 -0.00020 0.00016 0.00003 0.00004 0.00007 -0.00116 -0.00119 -0.00130 0.00010 0.00007 -0.00004 0.00119 0.00053 -0.00008 -0.00074 0.00077 0.00065 0.00054 0.00081 0.00070 0.00058 0.00104 0.00093 0.00082 0.00071 0.00081 0.00075 0.00080 0.00090 0.00084 0.00063 0.00073 0.00066 -0.00054 -0.00048 0.00011 0.00018 0.00050 0.00050 -0.00013 -0.00014 0.00000 -0.00006 -0.00006 -0.00012 0.00004 0.00001 0.00004 0.00001 -0.00010 -0.00004 -0.00007 -0.00001 0.00008 0.00011 0.00004 0.00007 0.00001 0.00005 0.00005 0.00008 0.00021 0.00013 -0.00005 -0.00004 -0.00006 0.00004 -0.00002 0.00008 0.00003 -0.00003 0.00003 0.00001 0.00005 0.00000 0.00001 0.00000 0.00005 0.00012 0.00005 0.00002 0.00007 0.00001 -0.00005 0.00030 -0.00003 -0.00002 0.00015 -0.00003 0.00003 0.00000 -0.00016 0.00006 -0.00024 0.00013 0.00007 0.00013 -0.00003 0.00014 -0.00010 0.00007 -0.00032 0.00007 0.00004 0.00012 0.00003 -0.00020 0.00004 0.00014 -0.00001 0.00005 -0.00001 0.00000 0.00009 -0.00010 0.00014 -0.00011 -0.00003 0.00002 -0.00012 0.00010 0.00001 -0.00007 0.00005 -0.00008 0.00001 0.00007 -0.00011 0.00009 0.00002 -0.00020 0.00033 -0.00119 -0.00130 -0.00135 -0.00119 -0.00130 -0.00135 0.00068 0.00021 0.00068 0.00021 0.00126 0.00115 0.00102 0.00133 0.00121 0.00108 0.00161 0.00150 0.00137 0.00120 0.00132 0.00122 0.00126 0.00139 0.00129 0.00102 0.00114 0.00104 -0.00036 -0.00029 0.00011 0.00018 0.00036 0.00037 -0.00009 -0.00008 -0.00001 -0.00005 -0.00008 -0.00012 -0.00002 0.00000 -0.00003 -0.00001 -0.00010 -0.00006 -0.00007 -0.00003 0.00012 0.00010 0.00008 0.00006 -0.00024 0.00032 -0.00021 0.00036 2.67242 1.87877 2.38075 2.79069 2.62338 1.93006 2.93003 2.91483 2.09509 2.70682 2.70830 2.08945 2.08923 2.08604 2.08725 2.08546 2.09335 2.64920 2.06695 2.64432 2.07388 2.68561 2.69050 2.78142 2.07006 2.06679 1.88099 2.19608 2.03565 2.04798 1.95387 1.89989 1.87930 1.94522 1.89728 1.88593 2.13564 2.08339 2.06408 1.93076 1.92694 1.94062 1.88982 1.88969 1.88442 1.94091 1.92647 1.93404 1.89055 1.89426 1.87574 2.09912 2.10156 2.08250 2.11098 2.08022 2.09198 2.07112 2.07277 2.13929 2.11612 2.10260 2.06445 2.10491 2.10124 2.07703 2.10426 1.96963 2.20930 0.00063 -3.14119 -1.34110 2.78377 0.74332 1.70816 -0.45015 -2.49060 -0.05787 3.09768 -3.10654 0.04900 3.04477 -1.14684 0.94438 -1.10580 0.98578 3.07700 0.97095 3.06253 -1.12943 -1.03289 -3.13168 1.07567 3.08684 0.98805 -1.08779 1.00333 -1.09546 3.11189 -3.11969 0.01898 0.00810 -3.13642 3.12370 -0.01376 -0.00451 3.14122 -0.00705 3.13846 3.13744 -0.00023 -0.00024 -3.14083 3.13719 -0.00341 0.00217 3.13992 -3.13748 0.00028 0.00150 -3.14108 3.14107 -0.00151 -3.14074 0.00061 0.00288 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.004114 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671103e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 26 13 4 5 15 6 7 14 8 9 16 17 18 19 20 21 11 22 12 23 11 12 13 24 25 1.4141 0.9941 1.2599 1.4768 1.3883 1.0213 1.5505 1.5424 1.1087 1.4324 1.4332 1.1057 1.1055 1.1039 1.1045 1.1036 1.1077 1.4018 1.0938 1.3993 1.0974 1.4212 1.4238 1.4717 1.0954 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 13 4 4 5 3 3 3 6 6 7 3 3 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 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 13 13 13 26 5 15 15 6 7 14 7 14 14 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 12 13 13 10 24 24 10 25 25 2 10 10 107.7639 125.8275 116.6326 117.3405 111.9575 108.852 107.6901 111.4451 108.7023 108.0482 122.3649 119.3613 118.2688 110.6205 110.424 111.1852 108.2764 108.2644 107.9679 111.2173 110.3765 110.8044 108.321 108.5301 107.4725 120.2703 120.4053 119.3242 120.9424 119.1942 119.863 118.6657 118.7678 122.5664 121.2443 120.474 118.2813 120.6071 120.3919 119.001 120.5711 112.8464 126.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 5 5 5 15 15 15 4 4 15 15 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 12 12 13 13 11 11 13 13 11 11 12 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 2 10 6 7 14 6 7 14 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 1 2 1 0.0474 -179.9958 -76.771 159.573 42.6668 97.9387 -25.7173 -142.6234 -3.3545 177.4718 -178.0308 2.7956 174.38 -65.7746 54.0509 -63.4337 56.4117 176.2373 55.5389 175.3844 -64.7901 -59.2491 -179.5077 61.5612 176.7903 56.5317 -62.3994 57.4284 -62.8302 178.2387 -178.7244 1.1038 0.4578 -179.714 178.9543 -0.8095 -0.2532 179.983 -0.4033 179.8236 179.7667 -0.0065 -0.0126 -179.9567 179.7497 -0.1944 0.13 179.908 -179.7605 0.0175 0.0791 -179.9761 179.9652 -0.0899 -179.9372 0.0165 0.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231460 0.000000 6.325553 6.493648 0.000000 7.475139 7.282362 1.491212 0.000000 4.981052 5.120151 1.388543 2.537319 0.000000 7.929243 7.654256 2.485965 1.533383 3.277280 0.000000 8.701003 8.639520 2.451951 1.531626 3.746665 2.533160 0.000000 4.790795 4.314855 2.457996 2.973924 1.420599 3.546594 4.364850 0.000000 4.108380 4.844738 2.416044 3.814686 1.424719 4.466689 4.836266 2.458140 0.000000 2.361315 2.424698 4.198337 5.198874 2.810972 5.693048 6.492615 2.429672 2.427305 0.000000 3.663993 2.931793 3.708722 4.358299 2.426993 4.824942 5.735847 1.385294 2.810311 1.409863 0.000000 2.724155 3.663450 3.681693 4.965127 2.430525 5.530520 6.099004 2.813266 1.384293 1.409719 2.436193 0.000000 1.387386 1.213508 5.658039 6.622419 4.270537 7.054942 7.931741 3.748684 3.772551 1.459949 2.468756 2.507284 0.000000 7.349051 6.864942 2.128127 1.125192 2.705050 2.179805 2.177169 2.623761 4.103241 5.007048 3.956111 5.051428 6.352493 0.000000 6.678441 7.136987 1.016216 2.141532 2.074608 2.940208 2.606715 3.358894 2.580039 4.751779 4.499663 3.957854 6.195101 3.004084 0.000000 8.847069 8.379721 3.444175 2.183442 4.245206 1.095711 2.806220 4.303484 5.506920 6.567230 5.561956 6.529492 7.886679 2.521183 3.919200 0.000000 8.285038 8.254514 2.783575 2.196835 3.701686 1.095644 2.804768 4.269430 4.651347 6.177585 5.503802 5.802276 7.552435 3.112606 2.860399 1.763962 0.000000 7.257726 6.869514 2.745849 2.188080 3.060310 1.097786 3.495094 3.061673 4.200506 5.062864 4.173821 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0.000000 4.021934 2.634903 4.608373 5.019076 3.425291 5.390470 6.412733 2.156356 3.905296 2.163787 1.095192 3.423004 2.660243 4.433298 5.471504 5.975091 6.176230 4.666453 6.522280 6.930010 7.131837 2.480517 4.990974 0.000000 2.353418 3.936529 4.569417 5.934041 3.429390 6.480722 6.980997 3.908045 2.156297 2.163681 3.422958 1.094983 2.723643 6.093800 4.670424 7.511817 6.642260 6.024751 6.909920 7.958234 7.177211 4.994519 2.480886 4.317220 0.000000 0.992446 2.330268 7.297043 8.411896 5.940627 8.838394 9.657249 5.651044 5.100396 3.237213 4.433965 3.716107 1.982617 8.236024 7.668404 9.729794 9.215454 8.124117 9.587890 10.496956 10.056942 6.569955 5.719255 4.608547 3.297540 0.000000 2.4551393 0.3276709 0.3042370 -9.95529 -9.90607 -9.90442 -9.90336 -9.90096 -9.90046 -9.89888 -9.89275 -1.00982 -0.92029 -0.86781 -0.77968 -0.72552 -0.68507 -0.67496 -0.63631 -0.59298 -0.57413 -0.53318 -0.53109 -0.49085 -0.46009 -0.44627 -0.41540 -0.40008 -0.39678 -0.38927 -0.38471 -0.38292 -0.37571 -0.35709 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0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323589 0.000000 6.425639 6.532378 0.000000 7.590337 7.333469 1.476794 0.000000 5.078196 5.162709 1.388266 2.551145 0.000000 8.030126 7.612412 2.509464 1.550515 3.290328 0.000000 8.829031 8.737982 2.456015 1.542415 3.774754 2.555754 0.000000 4.864357 4.317089 2.471443 3.020328 1.432400 3.485534 4.460595 0.000000 4.188330 4.891962 2.435627 3.836202 1.433155 4.542680 4.846843 2.459715 0.000000 2.404480 2.441974 4.248869 5.270759 2.861112 5.722047 6.589630 2.459981 2.452332 0.000000 3.716468 2.915916 3.739848 4.421338 2.457900 4.786925 5.846426 1.401832 2.818278 1.421157 0.000000 2.789031 3.718182 3.719657 5.013275 2.464601 5.600390 6.146109 2.831710 1.399303 1.423777 2.447056 0.000000 1.414071 1.259865 5.720188 6.706116 4.332202 7.085185 8.044878 3.788514 3.814700 1.471703 2.489726 2.539455 0.000000 7.509841 6.990258 2.098826 1.108658 2.744382 2.176146 2.160497 2.760989 4.126382 5.137603 4.108480 5.124697 6.501349 0.000000 6.763036 7.176048 1.021322 2.139218 2.067068 3.096168 2.546066 3.371478 2.583277 4.789024 4.524197 3.977532 6.245184 2.939635 0.000000 8.939089 8.318246 3.461027 2.198674 4.252860 1.105686 2.841171 4.241171 5.573552 6.588792 5.517599 6.592201 7.907318 2.492531 4.056195 0.000000 8.405198 8.220859 2.824453 2.196062 3.728847 1.105544 2.782066 4.209975 4.760836 6.216489 5.464772 5.897292 7.591399 3.097964 3.075575 1.792053 0.000000 7.326080 6.769932 2.745609 2.204483 3.043983 1.103888 3.519436 2.926104 4.262232 5.047849 4.067345 5.109408 6.323266 2.560104 3.479625 1.790575 1.787105 0.000000 8.804689 8.808957 2.719380 2.198209 3.933656 3.522132 1.104521 4.681217 4.869593 6.648918 5.997109 6.146717 8.081985 2.495358 2.703052 3.834267 3.816853 4.374928 0.000000 9.715314 9.431871 3.419575 2.186842 4.664560 2.779221 1.103577 5.128179 5.842526 7.408548 6.522115 7.095669 8.838895 2.517746 3.621155 2.615078 3.077546 3.814019 1.790018 0.000000 9.118149 9.238942 2.733112 2.195406 4.119691 2.834427 1.107728 5.024267 4.991269 6.980042 6.385647 6.360625 8.451270 3.092058 2.452214 3.245926 2.608368 3.825648 1.795744 1.782983 0.000000 5.831535 4.966246 2.738806 2.706128 2.198620 3.016214 4.174610 1.093758 3.459075 3.443354 2.159461 3.925370 4.648861 2.187818 3.748711 3.538735 3.940856 2.473974 4.497761 4.631480 4.881172 0.000000 4.827911 5.852214 2.661127 4.136967 2.189192 4.902683 4.858058 3.454316 1.097417 3.445603 3.915690 2.166017 4.702489 4.621598 2.363840 5.965665 4.914743 4.805499 4.817348 5.927004 4.796968 4.369847 0.000000 4.058950 2.582505 4.638898 5.088606 3.455004 5.318290 6.546076 2.173181 3.913535 2.166775 1.095445 3.432575 2.668367 4.614374 5.498070 5.893524 6.094850 4.512186 6.725576 7.097121 7.173320 2.493071 5.010942 0.000000 2.423552 4.020233 4.602041 5.973262 3.457420 6.568092 7.005807 3.925363 2.168590 2.175610 3.435526 1.093710 2.760836 6.148726 4.682031 7.592723 6.762964 6.099913 6.951168 8.002723 7.124226 5.018963 2.499075 4.329547 0.000000 0.994135 2.362189 7.378467 8.500140 6.016114 8.899284 9.768171 5.685137 5.176214 3.246884 4.439366 3.777376 1.961044 8.367552 7.745491 9.775882 9.301223 8.146357 9.743067 10.630335 10.084140 6.593328 5.819798 4.585737 3.391398 0.000000 2.4097877 0.3228814 0.2967227 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4974 LenP2D= 16925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.016330880943 -593.049910973123 -0.033580092179 -593.224396936386 -0.174485963263 -592.441348330257 0.783048606129 -593.228993216184 -0.787644885927 -593.315923615955 -0.086930399771 -593.317283283551 -0.001359667596 -593.317450171559 -0.000166888007 -593.317485600590 -0.000035429032 -593.317490378063 -0.000004777472 -593.317555698944 -0.000065320881 -593.317555464631 0.000000234313 -593.317555869963 -0.000000405332 -593.317555892766 -0.000000022804 -593.317555911867 -0.000000019101 -593.317555912432 -0.000000000564 -593.317555912475 -0.000000000044 -593.317555912487 -0.000000000011 -593.317555912 18 5.909078149801e+02 -2.890472769497e+03 9.530927093792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03060755e+00 6.78852715e-01 2.72105229e-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 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 -0.006860840 0.030910282 0.007739923 -0.022893108 -0.067761383 -0.016205633 0.003586490 -0.016075345 -0.003724834 -0.006875440 0.006008685 -0.004270268 0.011214463 0.009329442 0.000203505 -0.001860023 -0.007406326 0.003536086 0.002527548 -0.002565377 -0.007353143 0.007352173 -0.000529106 0.000083251 0.002782023 -0.003528177 -0.000703367 -0.003738341 -0.005379311 -0.001550119 -0.007868429 -0.007924392 -0.001673669 -0.008986067 0.009467607 0.003159315 0.014281745 0.042762767 0.010259161 0.004781822 0.009824655 0.006189980 0.000717141 0.004518848 0.000558382 0.004756860 -0.005112948 -0.001523447 0.002374029 0.006656473 0.002114486 -0.004648649 -0.001640635 0.000758178 -0.002424802 0.001570160 -0.003758541 0.003395138 -0.004111983 0.000133500 0.000819079 0.004443796 0.006609266 0.001724112 -0.003894680 -0.000436712 0.003959673 0.006210167 0.001222390 -0.001046798 0.000154425 0.000122119 0.000365322 -0.001278069 -0.000295925 0.002564878 -0.004649577 -0.001193884 0.067761383 0.011477592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.325874152636 -593.325909472516 -0.000035319881 -593.325905691399 0.000003781117 -593.325909963402 -0.000004272002 -593.325910066920 -0.000000103518 -593.325910078260 -0.000000011340 -593.325910079534 -0.000000001274 -593.325910079660 -0.000000000126 -593.325910079676 -0.000000000016 -593.325910079659 0.000000000018 -593.325910080 10 5.903863132501e+02 -2.875903511628e+03 9.460965629852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790610 -18.743162 -14.024839 -10.016640 -9.959958 -9.956261 -9.909461 -9.909176 -9.908820 -9.906186 -9.905406 -9.904764 -9.895711 -0.993019 -0.911612 -0.869866 -0.775340 -0.724456 -0.681232 -0.672933 -0.635024 -0.591644 -0.573118 -0.532674 -0.529722 -0.489014 -0.457263 -0.447539 -0.417161 -0.401506 -0.397296 -0.383394 -0.381033 -0.377953 -0.373547 -0.358748 -0.354816 -0.340103 -0.337661 -0.321142 -0.317589 -0.312944 -0.297964 -0.267323 -0.253892 -0.229349 -0.215150 -0.179339 -0.066585 -0.037854 0.022275 0.052482 0.055050 0.077062 0.085871 0.101536 0.105898 0.119927 0.121266 0.136873 0.138754 0.151330 0.156820 0.161584 0.165876 0.174436 0.176023 0.191806 0.201323 0.207135 0.213307 0.220912 0.241906 0.256085 0.263195 0.270761 0.280086 0.294512 0.301440 0.307524 0.317370 0.319289 0.328247 0.342884 0.346487 0.352934 0.367337 0.376498 0.386623 0.389381 0.402677 0.409276 0.411165 0.428057 0.439429 0.440501 0.451876 0.457030 0.478264 0.495792 0.521153 0.523519 0.549715 0.614065 0.626211 0.629403 0.636915 0.657640 0.665265 0.672372 0.713415 0.721028 0.773714 0.806876 0.818827 0.839414 0.843671 0.862749 0.890667 0.922197 0.935134 0.953571 0.960859 0.984040 1.016192 1.034065 1.047426 1.052725 1.070487 1.097292 1.110295 1.110426 1.129244 1.157403 1.222408 1.243687 1.258347 1.301980 1.367791 1.476233 1.532398 1.592648 1.739618 22.265147 22.488277 22.497181 22.572675 22.580823 22.620243 22.621227 22.657218 22.728815 22.780416 31.534632 41.478203 41.564593 29.116470 29.117436 22.045816 15.957068 15.957322 15.960933 15.954807 15.953878 15.954542 15.954679 15.956447 15.954700 15.956626 2.498740 2.844748 1.817719 1.527651 1.516393 1.605088 1.674718 1.352548 1.749805 1.374585 1.537947 1.683100 1.195221 1.618648 1.323777 1.116895 1.801103 1.262859 1.768639 1.293666 1.403563 1.287121 1.230178 1.241514 1.500273 1.237198 1.706280 1.531815 1.193273 1.483055 1.508778 2.232575 1.164224 2.457698 1.611034 1.911414 1.379655 1.955233 1.246330 1.546280 1.100523 1.137155 1.226265 1.177371 1.677358 1.657118 0.955449 1.193949 1.599230 1.334267 1.674214 1.340802 1.392938 1.183365 1.302194 1.659361 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85939 0.95176 0.89417 1.01473 1.15731 1.27147 0.24380 0.40403 0.52369 1.13253 0.85918 0.97344 0.85745 1.24861 1.08914 1.03853 0.40554 0.28065 0.38766 1.15909 0.83119 0.81340 0.74858 0.94949 0.97046 1.19949 0.09842 0.17107 0.48069 1.17438 0.81423 0.73442 0.53924 0.82626 0.84533 0.90822 0.03171 0.07351 0.09715 1.17444 0.81410 0.77268 0.29579 0.84338 0.94401 0.77058 -0.08900 -0.19164 0.17290 1.17426 0.81432 0.72626 0.68554 0.92598 0.90547 0.87410 0.23171 0.19197 0.14080 1.17424 0.81431 0.72368 0.70832 0.88155 0.90897 0.92018 0.15892 0.21869 0.21254 1.17430 0.81414 0.74536 0.52162 0.92666 0.90062 0.81421 0.08451 0.10942 0.27591 1.17431 0.81413 0.74337 0.54371 0.91609 0.90583 0.81467 0.10299 0.13661 0.27056 1.17427 0.81405 0.74912 0.43072 0.87965 0.91656 0.84020 -0.07018 -0.22549 0.23466 1.17442 0.81396 0.75396 0.58061 0.92435 0.94348 0.73113 0.07667 0.15450 0.21770 1.17442 0.81401 0.75579 0.55631 0.93517 0.93053 0.73543 0.05706 0.13012 0.22057 1.17464 0.81387 0.80521 0.23823 0.90783 0.80013 0.73177 0.14047 0.10713 0.18352 0.51725 0.26773 0.49867 0.20976 0.50968 0.27756 0.50926 0.28095 0.51082 0.24511 0.50942 0.25428 0.50931 0.26346 0.50925 0.28529 0.51706 0.24738 0.51520 0.26723 0.51112 0.22393 0.51231 0.21848 0.47448 0.14863 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 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 -0.452711 -0.272742 -0.421887 -0.044432 0.492749 -0.670425 -0.721396 -0.366742 -0.422272 0.256449 -0.370777 -0.309400 0.097190 0.215026 0.291570 0.212759 0.209789 0.244077 0.236301 0.227233 0.205460 0.235561 0.217574 0.264948 0.269210 0.376888 0.00000 2.11476697e+00 7.48598061e-01 1.19998818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3752 1.9027 0.3050 5.7102 -67.4290 -75.4806 -80.7357 -6.3986 -1.6803 1.1451 7.1194 -0.9322 -6.1873 -6.3986 -1.6803 1.1451 -19.0133 12.9037 -2.6116 16.3468 39.5274 5.1982 -10.6406 -0.4361 1.2391 5.3389 -3489.5769 -517.5526 -196.3488 -165.9617 -52.5565 17.5996 14.2974 -6.6484 1.8586 -804.0812 -698.3852 -129.6993 1.0858 -4.0196 13.6665 0 -593.3259101 3.672E-9 3.29E-5 5.2931305,-0.6930447,-4.6000858,-4.7572034,-1.2492507,0.8513294 C01 [X(C10H13N1O2)] 2.114767 0.7485981 0.1199988 @ -0.000014792 0.000064570 0.000027707 -0.000025873 0.000006460 0.000026067 -0.000021562 -0.000075949 0.000017209 -0.000000985 0.000021896 -0.000005538 0.000072696 0.000039303 -0.000038431 -0.000033804 -0.000055896 0.000011418 0.000036541 0.000006849 -0.000005080 0.000060572 0.000043702 0.000012829 -0.000048822 -0.000061206 -0.000008690 0.000112874 0.000048577 0.000021103 -0.000065189 -0.000029302 0.000006287 -0.000023618 0.000008338 0.000011110 0.000019854 -0.000067064 -0.000086573 -0.000034915 -0.000007581 -0.000003638 -0.000000287 0.000016850 0.000016848 0.000006836 0.000006515 -0.000003583 -0.000001091 0.000031858 -0.000002925 0.000000438 0.000001868 -0.000001621 -0.000017300 -0.000004350 -0.000000322 -0.000003128 -0.000000613 -0.000002185 0.000016268 0.000002688 0.000013512 0.000001358 -0.000023738 -0.000005722 0.000015870 0.000021345 -0.000000101 0.000011340 0.000009479 -0.000002115 0.000010681 0.000000972 0.000001627 -0.000073962 -0.000005571 0.000000808 166.11249999999995 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000283844 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15372.inp" -scrdir="/scratch/" chk=000283844-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 000283844 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000034 0.007391 0.002133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.508979e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.0947131829 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323589 0.000000 6.425639 6.532378 0.000000 7.590337 7.333469 1.476795 0.000000 5.078196 5.162709 1.388266 2.551146 0.000000 8.030126 7.612413 2.509464 1.550515 3.290329 0.000000 8.829031 8.737982 2.456014 1.542415 3.774754 2.555753 0.000000 4.864357 4.317089 2.471443 3.020328 1.432400 3.485534 4.460594 0.000000 4.188330 4.891962 2.435627 3.836203 1.433155 4.542681 4.846843 2.459715 0.000000 2.404479 2.441974 4.248870 5.270759 2.861112 5.722048 6.589630 2.459981 2.452333 0.000000 3.716468 2.915916 3.739849 4.421338 2.457900 4.786925 5.846427 1.401833 2.818279 1.421157 0.000000 2.789031 3.718182 3.719657 5.013275 2.464600 5.600390 6.146109 2.831710 1.399303 1.423777 2.447056 0.000000 1.414071 1.259866 5.720188 6.706116 4.332201 7.085185 8.044878 3.788514 3.814700 1.471703 2.489726 2.539455 0.000000 7.509841 6.990259 2.098826 1.108658 2.744382 2.176146 2.160497 2.760990 4.126383 5.137604 4.108481 5.124697 6.501349 0.000000 6.763036 7.176048 1.021322 2.139218 2.067068 3.096169 2.546065 3.371478 2.583277 4.789024 4.524197 3.977532 6.245184 2.939636 0.000000 8.939088 8.318245 3.461027 2.198674 4.252860 1.105686 2.841170 4.241170 5.573552 6.588792 5.517600 6.592200 7.907318 2.492530 4.056195 0.000000 8.405198 8.220859 2.824453 2.196063 3.728847 1.105545 2.782066 4.209975 4.760836 6.216489 5.464772 5.897292 7.591399 3.097964 3.075575 1.792053 0.000000 7.326079 6.769932 2.745610 2.204484 3.043983 1.103888 3.519436 2.926104 4.262232 5.047849 4.067346 5.109408 6.323265 2.560104 3.479625 1.790575 1.787105 0.000000 8.804688 8.808957 2.719380 2.198209 3.933657 3.522133 1.104522 4.681216 4.869593 6.648918 5.997110 6.146717 8.081985 2.495358 2.703052 3.834267 3.816854 4.374928 0.000000 9.715313 9.431870 3.419575 2.186842 4.664560 2.779221 1.103577 5.128178 5.842526 7.408548 6.522115 7.095668 8.838895 2.517746 3.621154 2.615078 3.077546 3.814019 1.790018 0.000000 9.118149 9.238942 2.733111 2.195406 4.119691 2.834427 1.107727 5.024266 4.991268 6.980042 6.385647 6.360624 8.451269 3.092057 2.452214 3.245926 2.608368 3.825649 1.795744 1.782983 0.000000 5.831535 4.966245 2.738807 2.706128 2.198620 3.016214 4.174610 1.093758 3.459075 3.443354 2.159461 3.925369 4.648861 2.187819 3.748712 3.538734 3.940856 2.473974 4.497761 4.631480 4.881172 0.000000 4.827911 5.852215 2.661127 4.136967 2.189192 4.902684 4.858058 3.454315 1.097417 3.445604 3.915690 2.166017 4.702489 4.621598 2.363840 5.965664 4.914743 4.805499 4.817348 5.927004 4.796967 4.369847 0.000000 4.058950 2.582504 4.638898 5.088606 3.455004 5.318290 6.546075 2.173181 3.913535 2.166775 1.095445 3.432575 2.668367 4.614374 5.498070 5.893524 6.094851 4.512186 6.725576 7.097120 7.173319 2.493070 5.010942 0.000000 2.423552 4.020234 4.602040 5.973261 3.457420 6.568092 7.005806 3.925362 2.168589 2.175610 3.435525 1.093710 2.760836 6.148726 4.682031 7.592722 6.762964 6.099912 6.951167 8.002723 7.124225 5.018962 2.499075 4.329547 0.000000 0.994135 2.362189 7.378468 8.500140 6.016114 8.899285 9.768171 5.685138 5.176214 3.246884 4.439366 3.777376 1.961044 8.367553 7.745491 9.775882 9.301223 8.146357 9.743067 10.630335 10.084140 6.593328 5.819798 4.585737 3.391398 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:6,7,11,12,8,9,4,10,5,13,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;;s8s10;s9s10;s1s2s10;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4097874 0.3228814 0.2967227 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= 5460 NPrTT= 27807 LenC2= 4974 LenP2D= 16925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.031687750114 -593.129376161071 -0.097688410957 -593.182687085803 -0.053310924732 -592.689646954021 0.493040131782 -593.285570065692 -0.595923111671 -593.323828770906 -0.038258705214 -593.325566194406 -0.001737423500 -593.325806779969 -0.000240585563 -593.325829180533 -0.000022400564 -593.325832253737 -0.000003073204 -593.325907297626 -0.000075043889 -593.325907009193 0.000000288433 -593.325907454507 -0.000000445313 -593.325907464977 -0.000000010470 -593.325907479990 -0.000000015013 -593.325907480418 -0.000000000428 -593.325907480454 -0.000000000036 -593.325907480466 -0.000000000012 -593.325907480 18 5.903863133217e+02 -2.875903513899e+03 9.460965799135e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 6.27D+02 2.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.72D+02 2.59D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 9.25D-01 1.74D-01. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 5.07D-04 2.75D-03. 45 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 6.25D-08 3.47D-05. 6 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 7.35D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 1.76D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.866 6.125 117.239 -1.105 6.680 68.126 407.399 36.218 248.482 -1.190 25.960 104.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.700S 2018-03-26T22:40:25.000+02:00 -18.79061 -18.74316 -14.02484 -10.01664 -9.95996 -9.95626 -9.90946 -9.90917 -9.90882 -9.90618 -9.90541 -9.90476 -9.89571 -0.99302 -0.91161 -0.86987 -0.77534 -0.72446 -0.68123 -0.67293 -0.63502 -0.59164 -0.57312 -0.53267 -0.52972 -0.48901 -0.45726 -0.44754 -0.41716 -0.40151 -0.39730 -0.38339 -0.38103 -0.37795 -0.37355 -0.35875 -0.35482 -0.34010 -0.33766 -0.32114 -0.31759 -0.31294 -0.29796 -0.26732 -0.25389 -0.22935 -0.21515 -0.17934 -0.06658 -0.03785 0.02228 0.05248 0.05505 0.07706 0.08587 0.10154 0.10590 0.11993 0.12127 0.13687 0.13875 0.15133 0.15682 0.16158 0.16588 0.17444 0.17602 0.19181 0.20132 0.20713 0.21331 0.22091 0.24191 0.25608 0.26320 0.27076 0.28009 0.29451 0.30144 0.30753 0.31737 0.31929 0.32825 0.34289 0.34649 0.35293 0.36734 0.37650 0.38662 0.38938 0.40268 0.40928 0.41116 0.42806 0.43943 0.44050 0.45188 0.45703 0.47826 0.49579 0.52115 0.52352 0.54971 0.61406 0.62621 0.62940 0.63691 0.65763 0.66526 0.67237 0.71341 0.72103 0.77371 0.80688 0.81882 0.83941 0.84367 0.86275 0.89067 0.92220 0.93513 0.95357 0.96086 0.98404 1.01619 1.03407 1.04742 1.05272 1.07049 1.09729 1.11029 1.11043 1.12925 1.15740 1.22241 1.24369 1.25835 1.30198 1.36779 1.47623 1.53240 1.59265 1.73962 22.26515 22.48828 22.49718 22.57268 22.58082 22.62024 22.62123 22.65722 22.72882 22.78042 31.53463 41.47820 41.56459 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 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 -0.452711 -0.272741 -0.421881 -0.044434 0.492715 -0.670435 -0.721401 -0.366714 -0.422264 0.256438 -0.370754 -0.309409 0.097189 0.215026 0.291570 0.212763 0.209795 0.244083 0.236299 0.227235 0.205459 0.235560 0.217572 0.264939 0.269213 0.376888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.075823 -0.272741 -0.130311 0.170592 0.492715 -0.003794 -0.052408 -0.131154 -0.204692 0.256438 -0.105815 -0.040196 0.097189 0.00000 2.10511641e+00 7.74893688e-01 1.23441570e-01 2.18866220e+02 6.12523336e+00 1.17238730e+02 -1.10518828e+00 6.67954047e+00 6.81262729e+01 -14.2958 -6.5715 -3.9282 -0.0007 -0.0006 0.0001 44.3161 62.9742 94.1413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2637 62.9399 94.1375 106.7813 118.2083 195.2363 209.4039 241.9807 265.8968 269.7970 349.6086 375.6996 413.8813 436.6376 450.6132 456.3163 503.5778 514.3243 575.4438 586.4948 629.4430 683.7542 717.3145 754.9349 810.7711 822.1492 840.2914 851.2477 922.1441 945.2869 973.9823 977.7172 984.3234 986.9681 1014.1250 1120.1325 1133.3552 1152.9191 1159.6688 1184.0623 1201.3480 1288.6050 1311.0119 1322.1739 1329.1658 1346.3866 1374.8393 1379.9807 1396.8321 1446.1251 1463.4769 1467.7332 1470.3590 1483.7030 1487.5647 1526.5836 1570.6074 1628.5570 1640.5112 2976.4171 2981.4946 2984.3630 3070.7480 3080.7946 3088.8578 3096.4912 3117.9435 3144.6236 3165.9160 3173.3380 3536.8569 3543.3870 4.1931 3.9770 4.2604 4.2675 4.4591 3.2331 1.0768 1.4393 2.3899 4.6978 2.8880 2.9473 2.4387 1.3800 2.7824 3.6394 3.2675 3.6388 1.2131 4.5797 6.9438 3.6121 4.7956 4.6733 3.1930 1.3270 1.8396 2.8515 1.2169 1.4304 1.3614 2.0113 1.3833 4.3097 2.7546 1.4491 2.2343 1.5347 1.8014 2.1125 1.2238 1.5415 1.4404 2.6504 1.4047 1.5246 3.9351 1.2140 1.2218 3.7315 1.1234 1.0680 1.3406 1.1743 1.1080 3.3495 4.7951 6.6601 7.7695 1.0432 1.0443 1.0691 1.0981 1.0995 1.0998 1.0996 1.0896 1.0876 1.0957 1.0951 1.0641 1.0765 0.0048 0.0093 0.0222 0.0287 0.0367 0.0726 0.0278 0.0497 0.0996 0.2015 0.2080 0.2451 0.2461 0.1550 0.3329 0.4465 0.4882 0.5671 0.2367 0.9282 1.6209 0.9950 1.4538 1.5692 1.2366 0.5285 0.7653 1.2174 0.6097 0.7531 0.7609 1.1328 0.7896 2.4734 1.6691 1.0712 1.6909 1.2019 1.4273 1.7450 1.0406 1.5081 1.4586 2.7299 1.4622 1.6283 4.3824 1.3621 1.4046 4.5977 1.4177 1.3556 1.7076 1.5231 1.4446 4.5991 6.9692 10.4073 12.3197 5.4453 5.4696 5.6099 6.1009 6.1484 6.1825 6.2122 6.2410 6.3364 6.4706 6.4973 7.8426 7.9634 0.7081 1.4192 0.2821 0.6496 0.2613 0.5420 0.3934 0.3350 0.7581 0.4389 0.3233 7.1888 16.4593 100.4675 11.3943 9.5690 16.5985 8.6533 83.1683 51.9209 2.8892 66.4507 1.6260 19.4857 1.6555 4.8637 62.5180 3.2966 3.5798 5.0640 1.3258 1.0925 1.8565 132.0464 239.7272 16.1309 17.7244 241.1961 4.4110 69.6557 15.0459 17.3751 8.8705 134.4247 10.4541 15.3955 204.6024 21.6404 30.8767 9.9483 7.2888 5.5743 4.3030 18.1770 5.0520 193.4074 35.6861 705.4963 136.7504 25.4228 22.5135 24.8255 15.3740 57.1928 27.7271 39.0401 18.0683 4.2708 17.4695 2.5029 50.2361 41.8853 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 0.02 -0.05 0.22 0.02 -0.02 0.06 0.01 0.03 -0.14 0.01 0.00 0.03 0.01 0.03 -0.15 -0.20 0.02 0.08 0.09 -0.04 0.21 0.01 0.03 -0.18 0.01 0.02 -0.10 0.01 0.00 -0.04 0.01 0.02 -0.13 0.01 0.01 -0.05 0.01 -0.02 0.07 0.11 -0.01 0.00 0.01 0.02 -0.11 -0.19 0.00 0.20 -0.29 0.02 0.12 -0.26 0.05 -0.04 0.24 -0.05 0.18 0.10 -0.06 0.33 0.00 -0.04 0.25 0.01 0.05 -0.25 0.01 0.02 -0.09 0.01 0.02 -0.15 0.01 -0.01 0.01 0.02 -0.06 0.29 -0.01 0.03 -0.20 0.02 -0.05 0.25 0.00 0.02 0.04 0.00 0.03 -0.05 0.00 0.02 0.00 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