Gaussian 09 GINC-KIMIK2067 CBGUSER 000268028 EM64L-G09RevD.01 1-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25030.inp" -scrdir="/scratch/" chk=000268028.chk nprocshared=4 mem=3GB #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 000268028 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 10 5 10 20 4 5 16 17 6 18 19 7 8 9 11 21 12 22 13 23 14 14 24 15 25 15 26 27 28 1.2171 1.3931 1.4503 1.0232 1.5378 1.5038 1.111 1.1124 1.5053 1.1095 1.1108 1.3759 1.4032 1.4029 1.4284 1.085 1.3974 1.0881 1.3976 1.088 1.4485 1.3619 1.0927 1.3986 1.0891 1.3984 1.0891 1.089 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 4 4 4 5 5 16 3 3 3 6 6 18 2 2 3 4 4 8 5 5 11 6 6 12 6 6 13 1 1 2 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 20 20 5 16 17 16 17 17 6 18 19 18 19 19 3 7 7 8 9 9 11 21 21 12 22 22 13 23 23 2 14 14 14 24 24 15 25 25 15 26 26 11 27 27 13 28 28 122.7076 120.1111 117.1804 110.909 110.0325 109.6408 111.4695 110.1432 104.453 110.4491 110.2939 109.8421 110.6362 110.5398 104.9514 117.2201 119.6843 123.095 120.1382 120.2194 119.6416 119.9336 120.8785 119.1879 120.0609 120.1054 119.8336 120.053 120.1827 119.7641 115.6165 129.3846 114.9989 121.1045 118.1154 120.7801 120.2207 119.843 119.9363 120.2275 119.8257 119.9467 121.5706 115.5718 122.8576 119.7963 120.1007 120.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 20 20 5 5 20 20 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 18 18 19 19 2 2 3 3 4 4 9 9 4 4 8 8 5 5 21 21 6 6 22 22 6 6 23 23 1 1 2 2 7 7 24 24 8 8 25 25 9 9 26 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 7 3 7 1 14 1 14 6 18 19 6 18 19 6 18 19 2 7 2 7 2 7 8 9 8 9 8 9 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 11 27 11 27 10 27 10 27 13 28 13 28 12 28 12 28 -179.6976 0.0525 -0.0602 179.6899 179.7778 -0.2071 0.1305 -179.8545 179.7626 -57.6277 57.5785 -56.4346 66.1751 -178.6187 57.9082 -179.4821 -64.2759 84.3342 -95.4067 -38.6425 141.6166 -154.1057 26.1535 -87.3844 92.2813 150.2063 -30.128 34.3888 -145.9455 0.1223 -179.836 179.8571 -0.1012 179.7719 -0.3741 0.1042 179.9583 -179.7806 0.4026 -0.1132 -179.93 -0.1317 179.8719 179.8273 -0.1691 -0.0561 179.8806 -179.9105 0.0261 0.0742 -179.8677 179.8917 -0.0502 -179.7856 0.2132 0.1969 -179.8043 -0.0374 179.9639 179.9589 -0.0398 0.0164 179.936 -179.9202 -0.0006 -0.0254 -179.945 179.9164 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6058 LenP2D= 20400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.05D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00270 0.00709 0.01295 0.01447 0.01505 0.01551 0.01885 0.01943 0.02050 0.02081 0.02083 0.02089 0.02104 0.02109 0.02114 0.02116 0.02121 0.02144 0.02265 0.04058 0.04189 0.04300 0.05413 0.05494 0.09018 0.09383 0.12699 0.12886 0.15147 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16042 0.16094 0.21579 0.21703 0.22000 0.22012 0.22202 0.22982 0.23475 0.24633 0.24953 0.25312 0.26310 0.28141 0.31900 0.32189 0.32397 0.32510 0.32614 0.32988 0.33976 0.34529 0.34914 0.34943 0.35034 0.35044 0.35048 0.35199 0.35410 0.37789 0.40152 0.41631 0.41670 0.44021 0.45276 0.45754 0.45821 0.45967 0.46844 0.50226 0.52561 0.83923 RFO step: Lambda=-4.19898633D-07. 1 2 3 0.00230247 0.00000314 0.00000000 0.00000313 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.40304 2.62178 2.71297 1.93906 2.96155 2.85975 2.09450 2.08524 2.87475 2.09160 2.09020 2.62955 2.68175 2.68067 2.71559 2.06428 2.67001 2.07422 2.67096 2.07409 2.75549 2.62466 2.07153 2.67282 2.07098 2.67214 2.07088 2.06566 2.07045 2.20461 2.08930 1.98926 1.96993 1.89559 1.89851 1.92767 1.90567 1.86324 1.94644 1.90508 1.88815 1.92502 1.93168 1.86521 2.04535 2.06541 2.17198 2.10515 2.10950 2.06802 2.08071 2.08693 2.11554 2.10937 2.08519 2.08858 2.10967 2.08531 2.08816 2.08666 2.21981 1.97671 2.12025 2.07689 2.08604 2.09647 2.09263 2.09408 2.09614 2.09274 2.09430 2.11867 2.03109 2.13343 2.08670 2.09816 2.09831 -3.10582 0.00490 0.04340 -3.12907 -3.14151 -0.00323 -0.00716 3.13112 -3.13669 -1.00530 1.01822 -0.99298 1.13841 -3.12126 1.02870 -3.12309 -1.09958 1.31178 -1.79685 -0.81393 2.36062 -2.85767 0.31688 -1.47972 1.62692 2.68361 -0.49293 0.62322 -2.55332 -0.00248 3.13666 3.10580 -0.03824 3.10507 -0.04659 -0.00239 3.12913 -3.10551 0.04611 0.00186 -3.12970 -0.00116 3.13960 -3.14026 0.00050 0.00027 3.13578 -3.13124 0.00427 0.00080 -3.13549 3.13235 -0.00394 3.13727 -0.00108 -0.00071 -3.13905 0.00279 3.14094 -3.13797 0.00019 0.00242 3.13854 -3.13308 0.00304 -0.00295 -3.13907 3.13333 -0.00278 -0.00015 -0.00018 0.00007 0.00006 -0.00020 0.00013 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00012 0.00002 -0.00001 -0.00008 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00008 0.00000 -0.00008 0.00009 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00004 0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00006 0.00000 -0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00012 -0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00033 0.00018 0.00009 -0.00054 0.00034 0.00004 -0.00002 0.00014 0.00001 -0.00002 0.00010 0.00008 0.00001 0.00005 0.00006 0.00004 0.00010 0.00007 0.00010 0.00020 0.00003 -0.00002 0.00009 0.00004 0.00005 0.00004 0.00015 0.00007 0.00047 -0.00020 -0.00027 0.00060 0.00000 0.00005 -0.00058 -0.00031 0.00023 0.00020 0.00012 0.00006 -0.00041 -0.00022 0.00027 -0.00004 0.00000 0.00005 0.00001 0.00012 -0.00012 -0.00022 0.00008 0.00014 0.00010 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00015 0.00038 -0.00058 0.00005 0.00004 -0.00010 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00025 -0.00033 0.00008 0.00000 0.00000 0.00000 -0.00044 0.00010 -0.00032 0.00023 -0.00050 -0.00008 -0.00062 -0.00020 -0.00011 -0.00042 -0.00001 -0.00045 -0.00076 -0.00035 -0.00015 -0.00046 -0.00005 -0.00214 -0.00272 -0.00214 -0.00272 -0.00189 -0.00247 0.00146 0.00173 0.00146 0.00173 0.00152 0.00179 -0.00001 -0.00007 0.00057 0.00052 0.00017 0.00011 -0.00010 -0.00015 -0.00015 -0.00013 0.00011 0.00014 -0.00008 0.00003 -0.00003 0.00009 0.00001 0.00009 0.00006 0.00014 -0.00004 -0.00010 -0.00006 -0.00013 0.00043 0.00045 -0.00002 0.00000 0.00010 0.00008 -0.00002 -0.00004 0.00007 0.00002 -0.00001 -0.00006 -0.00006 -0.00001 0.00001 0.00006 -0.00003 -0.00009 0.00022 0.00004 -0.00034 0.00016 0.00000 0.00006 0.00009 -0.00005 0.00002 0.00014 -0.00001 -0.00004 -0.00019 -0.00006 -0.00010 -0.00003 -0.00003 -0.00004 -0.00008 0.00004 0.00004 0.00000 -0.00003 -0.00006 -0.00003 -0.00007 -0.00004 -0.00010 0.00026 -0.00016 0.00015 0.00020 0.00023 -0.00006 -0.00033 -0.00019 0.00001 0.00019 0.00019 -0.00026 0.00001 -0.00013 0.00033 0.00000 -0.00029 -0.00007 0.00005 0.00003 -0.00001 -0.00009 0.00010 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00027 0.00015 0.00011 0.00013 0.00013 -0.00027 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00014 0.00039 -0.00025 0.00001 0.00000 0.00000 -0.00127 0.00000 -0.00134 -0.00007 0.00015 0.00021 0.00021 0.00028 -0.00078 -0.00097 -0.00092 -0.00061 -0.00081 -0.00076 -0.00062 -0.00081 -0.00076 -0.00010 -0.00146 -0.00042 -0.00178 0.00005 -0.00131 0.00161 0.00192 0.00154 0.00185 0.00186 0.00217 -0.00037 -0.00015 0.00101 0.00123 0.00035 0.00025 0.00005 -0.00005 -0.00026 -0.00043 0.00004 -0.00013 0.00053 0.00002 0.00031 -0.00020 -0.00018 -0.00015 -0.00007 -0.00005 -0.00001 -0.00010 0.00017 0.00008 0.00002 0.00014 -0.00004 0.00007 -0.00032 -0.00044 0.00020 0.00008 0.00021 0.00003 0.00019 0.00000 -0.00012 0.00007 -0.00003 0.00015 -0.00033 -0.00042 0.00040 0.00014 -0.00088 0.00051 0.00004 0.00004 0.00023 -0.00004 0.00000 0.00025 0.00007 -0.00003 -0.00013 0.00000 -0.00006 0.00008 0.00004 0.00006 0.00012 0.00007 0.00002 0.00008 0.00000 -0.00001 0.00001 0.00008 0.00003 0.00036 0.00006 -0.00042 0.00075 0.00020 0.00028 -0.00064 -0.00064 0.00003 0.00021 0.00031 0.00024 -0.00068 -0.00020 0.00014 0.00029 0.00001 -0.00024 -0.00007 0.00017 -0.00008 -0.00022 -0.00002 0.00024 0.00008 -0.00007 -0.00001 0.00006 -0.00006 0.00000 -0.00010 0.00055 -0.00045 0.00019 0.00018 -0.00037 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00011 0.00005 -0.00016 0.00000 0.00000 0.00000 -0.00172 0.00009 -0.00166 0.00016 -0.00035 0.00013 -0.00041 0.00008 -0.00089 -0.00139 -0.00093 -0.00106 -0.00157 -0.00111 -0.00077 -0.00127 -0.00081 -0.00224 -0.00418 -0.00255 -0.00449 -0.00184 -0.00378 0.00307 0.00365 0.00301 0.00358 0.00338 0.00396 -0.00038 -0.00022 0.00158 0.00175 0.00051 0.00036 -0.00005 -0.00021 -0.00041 -0.00056 0.00016 0.00001 0.00045 0.00005 0.00028 -0.00011 -0.00017 -0.00006 -0.00002 0.00009 -0.00004 -0.00020 0.00011 -0.00005 0.00046 0.00059 -0.00007 0.00007 -0.00022 -0.00036 0.00018 0.00004 0.00028 0.00005 0.00018 -0.00006 -0.00018 0.00006 -0.00002 0.00021 2.40271 2.62135 2.71337 1.93920 2.96067 2.86026 2.09455 2.08528 2.87498 2.09156 2.09020 2.62979 2.68182 2.68064 2.71545 2.06428 2.66995 2.07430 2.67100 2.07415 2.75561 2.62473 2.07155 2.67291 2.07099 2.67213 2.07089 2.06574 2.07048 2.20497 2.08936 1.98883 1.97068 1.89578 1.89879 1.92702 1.90503 1.86327 1.94665 1.90539 1.88840 1.92434 1.93148 1.86535 2.04564 2.06542 2.17173 2.10509 2.10967 2.06793 2.08049 2.08692 2.11578 2.10945 2.08512 2.08857 2.10973 2.08525 2.08816 2.08656 2.22036 1.97626 2.12044 2.07707 2.08568 2.09643 2.09264 2.09411 2.09612 2.09271 2.09435 2.11878 2.03114 2.13326 2.08671 2.09816 2.09830 -3.10754 0.00499 0.04174 -3.12892 3.14133 -0.00309 -0.00757 3.13119 -3.13757 -1.00669 1.01729 -0.99404 1.13684 -3.12237 1.02794 -3.12437 -1.10039 1.30954 -1.80104 -0.81649 2.35612 -2.85951 0.31310 -1.47665 1.63056 2.68661 -0.48935 0.62660 -2.54937 -0.00287 3.13645 3.10738 -0.03649 3.10558 -0.04623 -0.00245 3.12893 -3.10592 0.04555 0.00202 -3.12970 -0.00070 3.13966 -3.13998 0.00038 0.00010 3.13572 -3.13125 0.00436 0.00076 -3.13569 3.13246 -0.00399 3.13773 -0.00048 -0.00078 -3.13899 0.00257 3.14058 -3.13779 0.00022 0.00270 3.13859 -3.13290 0.00298 -0.00313 -3.13901 3.13331 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000040 0.009737 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.777444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 10 5 10 20 4 5 16 17 6 18 19 7 8 9 11 21 12 22 13 23 14 14 24 15 25 15 26 27 28 1.2716 1.3874 1.4356 1.0261 1.5672 1.5133 1.1084 1.1035 1.5213 1.1068 1.1061 1.3915 1.4191 1.4186 1.437 1.0924 1.4129 1.0976 1.4134 1.0976 1.4581 1.3889 1.0962 1.4144 1.0959 1.414 1.0959 1.0931 1.0956 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 4 4 4 5 5 16 3 3 3 6 6 18 2 2 3 4 4 8 5 5 11 6 6 12 6 6 13 1 1 2 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 20 20 5 16 17 16 17 17 6 18 19 18 19 19 3 7 7 8 9 9 11 21 21 12 22 22 13 23 23 2 14 14 14 24 24 15 25 25 15 26 26 11 27 27 13 28 28 126.3148 119.708 113.976 112.8689 108.6091 108.7763 110.4471 109.1869 106.7556 111.523 109.1533 108.1832 110.2956 110.6771 106.8688 117.1897 118.3393 124.4451 120.6165 120.8655 118.4886 119.216 119.5724 121.2114 120.8579 119.4727 119.6669 120.8751 119.4796 119.6428 119.5567 127.186 113.257 121.4815 118.9969 119.5215 120.1187 119.8987 119.9817 120.1001 119.9049 119.9943 121.3908 116.3726 122.2363 119.5593 120.2159 120.224 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 20 20 5 5 20 20 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 18 18 19 19 2 2 3 3 4 4 9 9 4 4 8 8 5 5 21 21 6 6 22 22 6 6 23 23 1 1 2 2 7 7 24 24 8 8 25 25 9 9 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 3 7 3 7 1 14 1 14 6 18 19 6 18 19 6 18 19 2 7 2 7 2 7 8 9 8 9 8 9 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 11 27 11 27 10 27 10 27 13 28 13 28 12 28 12 -177.9503 0.2805 2.4865 -179.2827 180.0048 -0.1849 -0.4104 179.3999 -179.7188 -57.5993 58.3396 -56.8935 65.226 -178.8351 58.9404 -178.9401 -63.0012 75.1596 -102.9522 -46.6349 135.2534 -163.7326 18.1557 -84.7819 93.2156 153.7594 -28.2431 35.7078 -146.2946 -0.1424 179.7174 177.9493 -2.1909 177.9072 -2.6695 -0.1372 179.2861 -177.9328 2.6419 0.1065 -179.3188 -0.0663 179.8859 -179.9237 0.0285 0.0156 179.6669 -179.4066 0.2447 0.0458 -179.6502 179.4702 -0.2258 179.7523 -0.0617 -0.0406 -179.8546 0.1596 179.9626 -179.7924 0.0106 0.1387 179.8249 -179.5123 0.1739 -0.169 -179.8553 179.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260757 0.000000 4.730739 2.473598 0.000000 5.328801 3.237651 1.537842 0.000000 3.549701 1.393098 1.503813 2.505413 0.000000 6.660866 4.563822 2.499659 1.505266 3.832431 0.000000 4.067885 2.394226 2.532624 3.400963 1.375913 4.714089 0.000000 7.795951 5.614317 3.306898 2.521041 4.634455 1.403164 5.221361 0.000000 6.997991 5.086799 3.352617 2.521853 4.670990 1.402914 5.762345 2.425734 0.000000 1.217134 1.450269 3.840210 4.542879 2.495479 5.944054 2.858244 6.955519 6.488325 0.000000 3.608606 2.778727 3.834804 4.625309 2.427967 6.028629 1.428436 6.600783 7.011790 2.453316 0.000000 9.033339 6.864942 4.532900 3.805171 5.940725 2.426065 6.570010 1.397355 2.796987 8.247537 7.966136 0.000000 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0.000000 2.451031 1.023150 2.633364 3.231891 2.101830 4.375010 3.320348 5.581491 4.617758 2.122672 3.801759 6.724955 5.951663 3.367723 6.885055 2.463805 3.651913 2.781415 3.880684 0.000000 5.152886 3.385934 2.773441 3.548296 2.145431 4.669006 1.085049 4.878953 5.870099 3.942946 2.174736 6.194084 6.999784 3.398248 7.141196 3.717482 2.510317 4.194122 3.176119 4.232091 0.000000 7.846216 5.650144 3.367276 2.728631 4.499467 2.164336 4.800408 1.088065 3.413574 6.890023 6.160187 2.156211 3.884871 7.042614 3.408234 4.003614 2.914177 3.723589 2.503739 5.811805 4.274278 0.000000 6.370200 4.679331 3.448319 2.731384 4.567830 2.164839 5.799500 3.414023 1.087951 6.026368 6.922756 3.884923 2.155591 7.016758 3.407725 3.046813 4.110758 2.473329 3.702891 4.037563 6.102675 4.316327 0.000000 4.534748 3.870771 4.699219 5.445401 3.400835 6.804270 2.169243 7.214434 7.885438 3.449836 1.092726 8.573993 9.144635 2.138224 9.452452 5.479755 4.776152 5.703979 5.042269 4.893904 2.472590 6.637157 7.880588 0.000000 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AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340772 0.000000 4.807082 2.476629 0.000000 5.327579 3.208191 1.567187 0.000000 3.642414 1.387384 1.513316 2.567014 0.000000 6.682313 4.570913 2.553354 1.521254 3.905901 0.000000 4.166620 2.386193 2.570701 3.550977 1.391495 4.864876 0.000000 7.846915 5.630668 3.352568 2.554814 4.708690 1.419122 5.380070 0.000000 7.029172 5.130452 3.432508 2.557478 4.765374 1.418552 5.917150 2.438571 0.000000 1.271635 1.435641 3.852543 4.521341 2.518939 5.946161 2.898934 6.982703 6.504896 0.000000 3.679374 2.751695 3.867149 4.742080 2.439949 6.156233 1.437028 6.749499 7.142947 2.482948 0.000000 9.100328 6.902572 4.591635 3.857054 6.023702 2.463143 6.726696 1.412906 2.820648 8.289168 8.118205 0.000000 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0.000000 2.485615 1.026106 2.627500 3.138990 2.094934 4.330491 3.318507 5.553231 4.615529 2.076337 3.777283 6.724712 5.972670 3.329048 6.906542 2.513538 3.665880 2.623854 3.751953 0.000000 5.258577 3.379034 2.802750 3.743222 2.151713 4.859048 1.092370 5.082125 6.050099 3.991300 2.210253 6.383641 7.180497 3.454459 7.327329 3.685488 2.480815 4.384432 3.435416 4.229534 0.000000 7.903384 5.656030 3.400505 2.757189 4.566409 2.179788 4.962087 1.097630 3.434770 6.921850 6.317236 2.176304 3.918554 7.149632 3.441968 4.022126 2.931434 3.759645 2.539133 5.774626 4.494417 0.000000 6.387273 4.733292 3.539809 2.761913 4.670158 2.179294 5.952548 3.434847 1.097561 6.036170 7.046093 3.918164 2.176439 7.086361 3.441632 3.139612 4.200542 2.479878 3.724525 4.045052 6.276690 4.344016 0.000000 4.587672 3.847801 4.754031 5.610425 3.425347 6.982974 2.189520 7.424179 8.059215 3.473082 1.096208 8.785401 9.330018 2.152023 9.656513 5.485963 4.815615 5.859639 5.251083 4.873461 2.534611 6.863264 8.038851 0.000000 10.002470 7.758649 5.383075 4.730962 6.769637 3.452794 7.313252 2.177388 3.916540 9.122537 8.714026 1.095916 3.438418 9.501284 2.179623 5.610843 4.905410 5.561064 4.823653 7.667356 6.828028 2.502470 5.014042 9.283018 0.000000 8.853259 7.114272 5.472837 4.734004 6.840656 3.452789 8.019233 3.916812 2.177862 8.470323 9.256785 3.438510 1.095861 9.454206 2.179388 5.016667 5.755608 4.789354 5.540509 6.465538 8.114019 5.014376 2.502614 10.183882 4.346112 0.000000 2.712498 3.403713 5.443223 6.175093 3.934580 7.663192 3.469098 8.492140 8.430999 2.176485 2.177984 9.864672 9.812582 1.093100 10.464373 5.893995 5.961759 5.971944 6.058921 4.224805 4.376472 8.193714 8.080735 2.512311 10.570628 10.483688 0.000000 10.402176 8.346327 6.186675 5.466898 7.677065 3.946161 8.572188 3.443635 3.443718 9.763424 9.950568 2.181903 2.181665 10.469526 1.095635 6.005407 6.035048 5.953088 5.958812 7.947172 8.341760 4.347106 4.346968 10.708927 2.513444 2.513398 11.547861 0.000000 1.7450834 0.2310285 0.2085463 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6042 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.024572905148 -632.108022007298 -0.083449102150 -632.155899722266 -0.047877714969 -631.825953234375 0.329946487891 -632.301768864781 -0.475815630406 -632.321293959079 -0.019525094298 -632.323758143085 -0.002464184006 -632.323952166885 -0.000194023800 -632.323975128449 -0.000022961564 -632.323977577767 -0.000002449319 -632.323896358738 0.000081219030 -632.323896479702 -0.000000120965 -632.323896646288 -0.000000166585 -632.323896730848 -0.000000084560 -632.323896752048 -0.000000021200 -632.323896753217 -0.000000001169 -632.323896753339 -0.000000000122 -632.323896753354 -0.000000000015 -632.323896753 18 6.297283382913e+02 -3.214794169987e+03 1.080821967292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52072492e+00 1.12668949e+00 2.46692268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043989350 -0.066870381 -0.008923675 0.000402792 0.031323261 -0.000856938 -0.000751153 0.004216651 0.010119654 0.000780379 -0.000447537 -0.011894092 0.005020462 -0.014542523 0.008666461 -0.008580958 -0.000448436 -0.007605134 -0.004728520 0.009421711 -0.001448826 -0.000748308 0.003556293 0.000385992 -0.000961769 -0.003219793 0.000695589 0.042671608 0.036592757 0.008023088 0.007951102 0.017296523 0.000620216 0.005961144 0.009587351 0.001450410 0.004595341 -0.010348918 0.002312704 -0.013690913 -0.013525525 -0.002634144 0.010018522 -0.000693246 0.002099758 -0.001397200 -0.000984381 -0.003104838 -0.002447027 -0.002260857 -0.004571588 0.000151677 -0.000181301 0.002755323 -0.000317376 -0.000220592 0.003966622 -0.002938563 -0.002236948 0.000130194 0.005309937 0.002664697 0.001843594 -0.003084632 0.005074237 -0.001623944 -0.003894615 -0.004686889 -0.001208481 -0.002549629 0.001389510 -0.000424006 0.002876801 0.003822764 0.000204223 0.002294719 -0.004122267 0.000582649 -0.003052457 0.000191451 -0.000478385 0.005097984 -0.000347612 0.000917575 0.066870381 0.012408523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.333063073619 -632.334145132093 -0.001082058474 -632.334145307687 -0.000000175594 -632.334146046346 -0.000000738658 -632.334148195210 -0.000002148865 -632.334013606128 0.000134589082 -632.334013843763 -0.000000237635 -632.334013725270 0.000000118493 -632.334013886941 -0.000000161671 -632.334013893391 -0.000000006450 -632.334013893996 -0.000000000606 -632.334013894029 -0.000000000033 -632.334013894031 -0.000000000001 -632.334013894 13 6.290737648474e+02 -3.194987430228e+03 1.071263378445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721825 -14.054263 -9.997593 -9.973760 -9.929024 -9.928695 -9.925676 -9.920968 -9.915163 -9.915141 -9.915027 -9.914075 -9.913910 -9.913744 -9.911166 -0.940321 -0.875543 -0.788136 -0.746135 -0.740960 -0.699840 -0.682472 -0.657674 -0.604903 -0.585566 -0.565550 -0.554675 -0.532131 -0.498837 -0.469256 -0.456406 -0.432983 -0.428768 -0.420776 -0.404675 -0.397115 -0.387597 -0.380283 -0.371331 -0.367711 -0.358948 -0.336742 -0.332483 -0.325436 -0.322525 -0.307063 -0.303994 -0.290546 -0.272312 -0.234645 -0.228385 -0.198452 -0.190447 -0.075984 -0.047066 -0.045756 -0.026240 0.045516 0.073448 0.076893 0.084447 0.091939 0.099848 0.105621 0.117150 0.122891 0.127955 0.133111 0.136618 0.145308 0.149577 0.152918 0.159175 0.169947 0.180021 0.187499 0.198432 0.211337 0.223310 0.234659 0.239360 0.253210 0.258497 0.269603 0.275700 0.278684 0.284985 0.298177 0.308039 0.316025 0.323671 0.328836 0.334709 0.338600 0.346880 0.348618 0.353000 0.362798 0.368126 0.374502 0.380561 0.392306 0.394179 0.398288 0.408632 0.415955 0.425432 0.434325 0.439920 0.441666 0.462112 0.468511 0.484798 0.488588 0.505229 0.530246 0.534429 0.564237 0.578371 0.595329 0.601742 0.604553 0.616171 0.620019 0.643596 0.657370 0.689848 0.732935 0.741204 0.762341 0.773612 0.785918 0.812989 0.847900 0.881331 0.890553 0.902091 0.909989 0.915298 0.924830 0.946288 0.960066 1.008048 1.023657 1.030269 1.058153 1.082838 1.093335 1.124350 1.131232 1.149047 1.216424 1.226822 1.255727 1.274132 1.313724 1.372475 1.400819 1.438316 1.496401 1.711943 22.279233 22.358113 22.469057 22.514185 22.529969 22.544626 22.609772 22.631436 22.656464 22.665611 22.666213 22.728784 22.767717 31.476883 41.580402 29.117858 22.043929 15.957768 15.956384 15.956242 15.956421 15.955725 15.956883 15.954602 15.956040 15.955771 15.955042 15.955072 15.956396 15.954840 2.323814 2.167630 1.473645 1.643012 1.472274 1.663330 1.603332 1.653626 1.537984 1.525019 1.616865 1.436761 1.412481 1.373919 0.994470 1.345546 1.293951 1.215683 1.279018 1.350410 1.188129 1.263437 1.197753 1.585530 1.373722 1.197624 1.368120 1.913668 1.249978 1.195228 1.440951 1.338694 1.440767 1.350148 1.132415 1.216125 2.372984 1.739867 1.600616 1.368889 1.453764 1.800192 1.206574 1.717186 1.124262 1.635468 1.104904 1.233796 1.193644 1.437608 1.132265 1.213158 1.255933 1.427101 1.273117 1.303786 1.278813 1.315307 1.319235 1.610003 1.434088 1.243986 1.037343 1.241299 1.282814 1.131115 1.360336 1.409800 1.326986 1.617084 1.538744 1.450325 1.473356 2.021932 1.510629 1.581747 1.599648 1.461437 1.550937 1.813538 1.675687 1.953594 1.776142 1.694889 1.727452 1.607362 1.728196 1.528306 2.106926 1.857776 2.018924 1.846504 2.324757 2.237777 1.738245 2.198199 2.262353 1.873911 1.922323 1.795856 2.125021 1.969326 3.319862 2.439971 1.747854 2.240055 2.238910 3.015905 2.651077 2.129295 1.847427 2.291340 2.300325 2.629598 2.201388 2.518907 2.627070 2.879307 2.778478 2.839606 2.930395 2.873628 2.893674 2.955701 2.899430 2.994558 3.007389 2.885904 3.035511 2.948502 2.841505 2.759633 2.527014 2.765864 2.786080 2.553236 2.650570 2.669313 2.757267 2.722882 2.716959 3.066300 2.881143 3.312917 3.051304 5.208682 57.409890 57.406473 57.409972 57.403311 57.405987 57.406407 57.404395 57.399899 57.378700 57.394799 57.392477 57.386127 57.381675 80.073705 105.843234 6.290737648474D+02 PT1295.500S Thu Mar 1 21:54:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.240179 -0.421556 -0.589368 -0.579880 0.456722 0.523254 -0.408033 -0.412638 -0.421930 0.079616 -0.136942 -0.230924 -0.227749 -0.317384 -0.244825 0.240618 0.251562 0.224602 0.235696 0.322446 0.244546 0.239548 0.237909 0.232114 0.229829 0.230282 0.248376 0.234289 0.00000 -9.92869 -9.92568 -9.92097 -9.91516 -9.91514 -9.91503 -9.91408 -9.91391 -9.91374 -9.91117 -0.94032 -0.87554 -0.78814 -0.74614 -0.74096 -0.69984 -0.68247 -0.65767 -0.60490 -0.58557 -0.56555 -0.55468 -0.53213 -0.49884 -0.46926 -0.45641 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1.22682 1.25573 1.27413 1.31372 1.37247 1.40082 1.43832 1.49640 1.71194 22.27923 22.35811 22.46906 22.51418 22.52997 22.54463 22.60977 22.63144 22.65646 22.66561 22.66621 22.72878 22.76772 31.47688 41.58040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72182 -14.05426 -9.99759 -9.97376 -9.92902 -9.92869 -9.92568 -9.92097 -9.91516 -9.91514 -9.91503 -9.91408 -9.91391 -9.91374 -9.91117 -0.94032 -0.87554 -0.78814 -0.74614 -0.74096 -0.69984 -0.68247 -0.65767 -0.60490 -0.58557 -0.56555 -0.55468 -0.53213 -0.49884 -0.46926 -0.45641 -0.43298 -0.42877 -0.42078 -0.40467 -0.39712 -0.38760 -0.38028 -0.37133 -0.36771 -0.35895 -0.33674 -0.33248 -0.32544 -0.32252 -0.30706 -0.30399 -0.29055 -0.27231 -0.23464 -0.22839 -0.19845 -0.19045 -0.07598 -0.04707 -0.04576 -0.02624 0.04552 0.07345 0.07689 0.08445 0.09194 0.09985 0.10562 0.11715 0.12289 0.12796 0.13311 0.13662 0.14531 0.14958 0.15292 0.15917 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85920 0.97156 0.85999 1.24824 1.07069 1.05766 0.41748 0.26397 0.39482 1.15923 0.83100 0.83425 0.74956 0.99645 0.99259 1.11318 0.14630 0.13864 0.43569 1.17427 0.81413 0.72323 0.68178 0.84939 0.94306 0.88309 0.07049 0.29460 0.13755 1.17428 0.81414 0.72216 0.70038 0.86254 0.93679 0.86867 0.08921 0.26939 0.13025 1.17445 0.81401 0.76819 0.32163 0.90610 0.86325 0.77142 -0.11813 -0.10950 0.15782 1.17442 0.81398 0.75689 0.39177 0.89236 0.91573 0.76674 -0.15027 -0.25479 0.18247 1.17428 0.81419 0.74229 0.54675 0.90203 0.92001 0.82669 0.04450 0.16259 0.26604 1.17439 0.81406 0.75192 0.54931 0.91279 0.92472 0.77374 0.07465 0.17305 0.24919 1.17440 0.81405 0.75174 0.55418 0.91539 0.92272 0.77216 0.10867 0.15232 0.24554 1.17454 0.81409 0.79138 0.22884 0.81537 0.91124 0.76553 0.16942 0.09401 0.17387 1.17446 0.81414 0.76218 0.49539 0.91083 0.94606 0.73277 0.00377 0.08145 0.22108 1.17442 0.81415 0.75603 0.52207 0.91314 0.92955 0.75937 0.04485 0.08406 0.23036 1.17442 0.81415 0.75629 0.52069 0.90900 0.93309 0.75979 0.01814 0.10344 0.23541 1.17437 0.81417 0.75250 0.54133 0.93838 0.89002 0.79188 0.17021 -0.02450 0.24726 1.17442 0.81418 0.75529 0.53457 0.93001 0.90712 0.76508 0.14593 -0.02558 0.23872 0.50978 0.25197 0.51237 0.23851 0.51354 0.26913 0.51183 0.25592 0.48979 0.18560 0.51406 0.24548 0.51610 0.25212 0.51615 0.25330 0.51453 0.25422 0.51595 0.25749 0.51587 0.25682 0.50993 0.24273 0.51562 0.25368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.276112 -0.396890 -0.571588 -0.567806 0.450748 0.510695 -0.399370 -0.397826 -0.411177 0.061719 -0.142130 -0.228002 -0.224428 -0.295616 -0.239726 0.238252 0.249120 0.217333 0.232243 0.324609 0.240466 0.231786 0.230550 0.231249 0.226558 0.227310 0.247339 0.230697 0.00000 1.61266334e+00 1.27709908e+00 3.59040108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0990 3.2461 0.9126 5.3077 -99.4340 -85.3419 -93.2769 -16.8511 0.1890 -2.4113 -6.7498 7.3424 -0.5926 -16.8511 0.1890 -2.4113 102.5772 22.1702 2.1007 38.2209 81.0247 18.8923 -9.1015 -2.7211 6.5522 4.0753 -5584.4152 -756.0287 -187.9381 -329.8180 54.1533 -78.4593 -25.6097 -24.9266 -18.2321 -1144.3856 -1085.9510 -171.5775 -55.0761 -22.1290 23.6550 0 -632.3340139 6.707E-9 9.094E-5 -5.0182792,5.4588977,-0.4406185,-12.5283612,0.1405528,-1.7927079 C01 [X(C13H13N1O1)] 1.6126633 1.2770991 0.3590401 @ 0.000121670 0.000114913 0.000014874 0.000111318 0.000326682 0.000058247 0.000291573 -0.000008709 -0.000187845 -0.000201282 0.000077474 0.000160192 -0.000133298 -0.000322976 -0.000092597 0.000002932 -0.000057644 0.000009491 -0.000134880 0.000166102 0.000028249 0.000055910 -0.000027000 0.000023932 0.000031770 0.000034536 -0.000027229 -0.000245526 -0.000226716 0.000029290 0.000163472 0.000024529 0.000018051 -0.000022159 0.000028755 -0.000034610 0.000018207 -0.000006847 -0.000016588 0.000032993 -0.000014977 -0.000009759 -0.000013210 -0.000024721 0.000011715 -0.000042399 -0.000008442 0.000002793 -0.000033072 0.000024339 0.000006165 0.000043143 -0.000019820 0.000033280 0.000020516 -0.000007718 -0.000007130 -0.000008224 -0.000065565 0.000002472 0.000027225 -0.000004884 -0.000003552 -0.000014183 0.000014946 -0.000015600 -0.000018505 -0.000016977 0.000004099 -0.000037675 -0.000012275 -0.000002418 0.000001539 -0.000002504 -0.000014713 -0.000005783 -0.000007185 0.000003998 -0.000023350 0.000028066 0.000014947 0.000011277 -0.000005379 -0.000009754 186.14519999999993 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000268028 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-326.inp" -scrdir="/scratch/" chk=000268028-Freq.chk nprocshared=4 mem=3GB #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 000268028 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000099 0.098395 0.032513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.081438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.3162789413 176 412 176 53 53 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340772 0.000000 4.807082 2.476629 0.000000 5.327580 3.208191 1.567188 0.000000 3.642413 1.387384 1.513316 2.567014 0.000000 6.682314 4.570913 2.553354 1.521254 3.905901 0.000000 4.166620 2.386193 2.570701 3.550978 1.391496 4.864877 0.000000 7.846915 5.630668 3.352568 2.554815 4.708690 1.419122 5.380070 0.000000 7.029172 5.130453 3.432508 2.557479 4.765374 1.418552 5.917151 2.438571 0.000000 1.271635 1.435641 3.852542 4.521341 2.518939 5.946161 2.898935 6.982703 6.504896 0.000000 3.679374 2.751694 3.867149 4.742080 2.439949 6.156234 1.437028 6.749500 7.142947 2.482948 0.000000 9.100328 6.902572 4.591635 3.857053 6.023703 2.463142 6.726696 1.412906 2.820647 8.289168 8.118205 0.000000 8.404400 6.500690 4.651143 3.859335 6.068875 2.463293 7.165100 2.820974 1.413409 7.890579 8.449497 2.444038 0.000000 2.446353 2.416693 4.351337 5.126623 2.841703 6.600535 2.465511 7.424083 7.389811 1.458143 1.388911 8.788520 8.760146 0.000000 9.350502 7.279562 5.131185 4.371294 6.609079 2.850528 7.518063 2.449980 2.449874 8.691704 8.883435 1.414398 1.414036 9.388532 0.000000 4.869283 2.695358 1.108363 2.189324 2.165758 2.761811 3.363211 3.712709 3.199439 4.099732 4.542940 4.737350 4.346663 4.829215 5.003772 0.000000 5.706438 3.373126 1.103460 2.187911 2.146013 2.778733 2.687353 3.100119 3.832999 4.646976 4.110148 4.284228 4.842905 4.879846 5.032145 1.775181 0.000000 4.736849 2.930810 2.195310 1.106830 2.796002 2.169645 3.937728 3.427759 2.695460 4.147011 4.901338 4.608271 4.092168 4.987627 4.876992 2.548115 3.097180 0.000000 5.612612 3.576135 2.182056 1.106085 2.786153 2.173919 3.386290 2.729625 3.408427 4.706309 4.517356 4.116618 4.596304 5.054867 4.882649 3.090275 2.518062 1.777358 0.000000 2.485615 1.026107 2.627500 3.138991 2.094933 4.330491 3.318508 5.553231 4.615528 2.076337 3.777283 6.724712 5.972669 3.329048 6.906542 2.513538 3.665880 2.623854 3.751953 0.000000 5.258578 3.379034 2.802751 3.743223 2.151714 4.859048 1.092370 5.082125 6.050099 3.991301 2.210254 6.383641 7.180497 3.454459 7.327329 3.685489 2.480814 4.384433 3.435416 4.229534 0.000000 7.903384 5.656030 3.400505 2.757188 4.566409 2.179787 4.962087 1.097630 3.434769 6.921850 6.317236 2.176304 3.918554 7.149632 3.441968 4.022125 2.931434 3.759645 2.539133 5.774625 4.494417 0.000000 6.387273 4.733292 3.539809 2.761913 4.670157 2.179294 5.952548 3.434847 1.097561 6.036170 7.046092 3.918163 2.176439 7.086361 3.441632 3.139611 4.200542 2.479878 3.724524 4.045051 6.276690 4.344015 0.000000 4.587672 3.847800 4.754031 5.610425 3.425348 6.982974 2.189519 7.424179 8.059216 3.473082 1.096208 8.785401 9.330017 2.152024 9.656513 5.485963 4.815615 5.859639 5.251083 4.873462 2.534611 6.863264 8.038850 0.000000 10.002470 7.758649 5.383075 4.730962 6.769637 3.452793 7.313252 2.177387 3.916539 9.122536 8.714027 1.095916 3.438418 9.501284 2.179622 5.610842 4.905410 5.561064 4.823653 7.667355 6.828028 2.502470 5.014042 9.283018 0.000000 8.853259 7.114272 5.472837 4.734004 6.840656 3.452789 8.019233 3.916812 2.177862 8.470322 9.256785 3.438510 1.095861 9.454207 2.179387 5.016666 5.755608 4.789354 5.540509 6.465538 8.114019 5.014376 2.502614 10.183882 4.346111 0.000000 2.712499 3.403713 5.443223 6.175093 3.934580 7.663192 3.469098 8.492141 8.431000 2.176485 2.177983 9.864672 9.812582 1.093100 10.464373 5.893996 5.961759 5.971944 6.058922 4.224806 4.376472 8.193714 8.080735 2.512311 10.570627 10.483689 0.000000 10.402176 8.346328 6.186676 5.466898 7.677065 3.946161 8.572189 3.443635 3.443718 9.763424 9.950569 2.181904 2.181665 10.469526 1.095635 6.005407 6.035049 5.953089 5.958812 7.947172 8.341760 4.347106 4.346968 10.708927 2.513444 2.513398 11.547861 0.000000 C13H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,4,3,6,5,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:28O1NCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s5;s6;s6;s1s2;s7;s8;s9;s10s11;s12s13;s3;s3;s4;s4;s2;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7450835 0.2310285 0.2085463 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= 6786 NPrTT= 34807 LenC2= 6042 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.045374924904 -632.110856191286 -0.065481266382 -632.143728199870 -0.032872008583 -631.870290045613 0.273438154257 -632.319101344818 -0.448811299205 -632.329066699649 -0.009965354831 -632.333756236242 -0.004689536593 -632.334089305663 -0.000333069421 -632.334137429858 -0.000048124194 -632.334141788308 -0.000004358450 -632.334035842158 0.000105946149 -632.334035878048 -0.000000035890 -632.334036127346 -0.000000249298 -632.334036188850 -0.000000061504 -632.334036210610 -0.000000021760 -632.334036211030 -0.000000000420 -632.334036211221 -0.000000000192 -632.334036211233 -0.000000000012 -632.334036211232 0.000000000001 -632.334036211 19 6.290736728343e+02 -3.194987246341e+03 1.071263258355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 4.22D+02 1.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.07D+02 1.72D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 4.49D-01 6.22D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 2.23D-04 1.47D-03. 58 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 3.89D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 3.84D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 9.55D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.439 -4.349 157.664 -16.821 -2.970 73.435 358.788 -30.427 361.510 -45.414 -6.042 117.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.400S Thu Mar 1 22:00:17 2018 -18.72183 -14.05427 -9.99760 -9.97376 -9.92903 -9.92870 -9.92568 -9.92097 -9.91517 -9.91514 -9.91503 -9.91408 -9.91391 -9.91374 -9.91117 -0.94032 -0.87555 -0.78813 -0.74614 -0.74096 -0.69984 -0.68247 -0.65768 -0.60490 -0.58557 -0.56555 -0.55468 -0.53213 -0.49884 -0.46925 -0.45641 -0.43298 -0.42877 -0.42078 -0.40468 -0.39712 -0.38760 -0.38028 -0.37133 -0.36771 -0.35895 -0.33674 -0.33248 -0.32544 -0.32252 -0.30706 -0.30399 -0.29055 -0.27231 -0.23465 -0.22839 -0.19845 -0.19045 -0.07598 -0.04707 -0.04575 -0.02624 0.04551 0.07344 0.07689 0.08445 0.09194 0.09985 0.10562 0.11715 0.12289 0.12795 0.13311 0.13662 0.14531 0.14958 0.15292 0.15917 0.16994 0.18002 0.18750 0.19842 0.21134 0.22330 0.23465 0.23936 0.25320 0.25849 0.26956 0.27568 0.27869 0.28498 0.29818 0.30803 0.31603 0.32365 0.32882 0.33470 0.33860 0.34688 0.34862 0.35300 0.36280 0.36812 0.37449 0.38056 0.39230 0.39420 0.39829 0.40864 0.41596 0.42542 0.43432 0.43992 0.44167 0.46211 0.46850 0.48480 0.48858 0.50522 0.53023 0.53441 0.56423 0.57837 0.59537 0.60174 0.60456 0.61617 0.62002 0.64360 0.65739 0.68985 0.73292 0.74120 0.76234 0.77361 0.78591 0.81297 0.84790 0.88133 0.89055 0.90209 0.90998 0.91530 0.92483 0.94629 0.96005 1.00805 1.02367 1.03027 1.05813 1.08284 1.09333 1.12435 1.13121 1.14905 1.21642 1.22682 1.25572 1.27412 1.31371 1.37248 1.40081 1.43830 1.49640 1.71194 22.27923 22.35811 22.46905 22.51418 22.52997 22.54463 22.60977 22.63143 22.65646 22.66561 22.66621 22.72878 22.76772 31.47688 41.58040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.276102 -0.396869 -0.571657 -0.567826 0.450745 0.510699 -0.399421 -0.397848 -0.411133 0.061683 -0.142084 -0.228015 -0.224426 -0.295623 -0.239707 0.238274 0.249132 0.217345 0.232250 0.324608 0.240499 0.231793 0.230544 0.231231 0.226561 0.227312 0.247352 0.230681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.276102 -0.072261 -0.084251 -0.118231 0.450745 0.510699 -0.158922 -0.166055 -0.180589 0.061683 0.089147 -0.001455 0.002887 -0.048272 -0.009025 0.00000 1.60780266e+00 -1.30440449e+00 -2.72149341e-01 2.13438958e+02 -4.34936684e+00 1.57663826e+02 -1.68213310e+01 -2.96994714e+00 7.34345756e+01 -13.8844 -6.4681 -0.0004 0.0005 0.0006 5.8871 17.0158 29.0756 53.7328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3516 28.6367 53.5726 59.2957 109.7021 178.0336 224.6344 272.9458 293.4780 344.9642 402.7418 424.0737 465.5504 491.1683 517.3971 529.2647 579.8699 617.3626 639.2595 703.4058 706.0053 732.1240 754.3120 761.6121 780.4290 794.3910 825.9772 853.7942 859.2361 906.7196 922.7916 976.3332 983.3924 984.9677 989.9530 991.3136 996.7723 1001.1551 1026.1943 1056.1179 1084.4513 1144.6080 1152.2348 1173.1512 1187.0642 1206.7593 1216.9020 1230.8299 1268.3382 1274.6824 1323.6002 1328.8340 1342.7064 1382.4454 1397.2827 1435.9748 1440.7993 1469.8526 1483.6249 1484.1870 1548.9789 1593.5848 1605.2084 1614.0475 1657.8898 2987.2059 2996.6265 3046.8956 3075.6063 3113.5742 3115.2420 3133.1139 3135.6362 3145.2630 3164.1010 3177.4465 3186.8721 3496.5456 4.1559 4.3625 3.6605 3.8925 5.6324 5.5757 4.6783 3.1483 2.9480 2.7788 2.8117 2.9951 4.1714 3.3511 5.9172 7.7954 3.8679 6.3614 4.2510 2.1512 1.8157 3.4575 1.3330 2.1339 1.2469 1.8569 3.4368 1.2489 1.4879 2.1924 1.8989 1.3934 1.3092 2.6131 6.2267 3.0831 1.5942 2.4297 2.1877 1.8885 1.5286 1.1957 1.2714 1.0519 1.1132 1.9667 2.5295 2.2697 1.2193 1.4029 1.3435 1.2977 1.3134 7.7976 2.3017 3.0919 2.1705 1.1353 1.8167 1.2501 6.9776 6.0370 4.3205 6.1644 6.8293 1.0633 1.0613 1.0996 1.1007 1.0882 1.0871 1.0901 1.0891 1.0956 1.1014 1.0931 1.0972 1.0768 0.0001 0.0021 0.0062 0.0081 0.0399 0.1041 0.1391 0.1382 0.1496 0.1948 0.2687 0.3174 0.5327 0.4763 0.9333 1.2866 0.7663 1.4285 1.0235 0.6271 0.5332 1.0919 0.4469 0.7293 0.4475 0.6904 1.3815 0.5364 0.6472 1.0620 0.9527 0.7825 0.7460 1.4936 3.5953 1.7851 0.9332 1.4349 1.3573 1.2411 1.0591 0.9230 0.9945 0.8530 0.9242 1.6874 2.2070 2.0259 1.1557 1.3430 1.3867 1.3501 1.3952 8.7803 2.6477 3.7563 2.6547 1.4451 2.3561 1.6224 9.8639 9.0328 6.5591 9.4618 11.0596 5.5904 5.6148 6.0144 6.1344 6.2153 6.2159 6.3047 6.3093 6.3856 6.4968 6.5023 6.5652 7.7562 0.8116 1.0813 0.2551 1.0129 0.4922 3.5662 0.0165 3.1858 1.5944 0.1197 0.0043 7.9098 4.2091 22.3936 1.7026 4.7714 1.9847 0.0377 4.4962 0.9658 94.3983 2.8668 8.0805 21.1600 14.1637 118.0415 4.2371 0.0419 0.3788 5.9212 3.6314 0.0618 0.5335 7.3332 0.2928 1.7751 2.1670 8.2676 6.7215 7.9591 8.9003 1.6764 29.7091 0.1044 0.1109 6.4037 0.0998 7.2762 0.6066 7.3895 0.9601 0.1734 0.5399 0.0120 7.9047 7.4833 7.6394 1.2803 25.4246 9.8952 27.9053 1.7433 278.3423 6.9896 382.2829 4.3232 42.2978 4.6944 18.9370 8.6681 12.4885 7.1837 19.7389 39.4578 24.1865 6.6718 4.2527 25.2833 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.17 0.01 0.01 0.07 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.14 0.04 0.03 0.21 -0.04 -0.04 -0.20 0.00 -0.01 0.07 -0.01 0.00 -0.15 0.04 0.02 0.21 -0.04 -0.04 -0.21 0.00 -0.01 -0.05 0.00 -0.02 0.00 0.00 0.06 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