Gaussian 09 GINC-KIMIK2064 CBGUSER 000258377 EM64L-G09RevD.01 22-Feb-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 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21301.inp" -scrdir="/scratch/" chk=000258377.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 000258377 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 8 10 10 11 11 12 13 13 13 14 14 14 9 13 7 9 8 11 19 6 7 15 16 9 17 18 8 10 12 20 12 21 22 14 23 24 25 26 27 1.3729 1.4714 1.2182 1.2101 1.4056 1.3822 1.0068 1.5261 1.5116 1.1173 1.1108 1.5017 1.1126 1.1185 1.4672 1.4073 1.4129 1.0729 1.4074 1.0762 1.072 1.5129 1.1034 1.1035 1.0965 1.0991 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 11 6 6 6 7 7 15 5 5 5 9 9 17 2 2 5 4 4 7 1 1 3 8 8 12 4 4 12 10 10 11 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 19 19 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 7 10 10 3 6 6 12 20 20 12 21 21 11 22 22 14 23 24 23 24 24 25 26 27 26 27 27 117.036 108.9701 123.5474 127.4824 111.7079 110.1248 110.5393 109.3521 110.248 104.6314 111.0969 111.1978 110.3962 110.7142 109.405 103.7899 122.8404 121.0156 116.143 120.6213 107.5201 131.8583 121.7161 108.8007 129.4817 107.6228 126.2396 126.1373 108.09 123.1874 128.7226 107.797 126.2922 125.9107 103.8083 107.5656 107.6314 113.7133 113.6839 109.9076 111.2486 111.3959 111.4448 107.9885 108.0119 106.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 11 11 19 19 8 8 19 19 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 17 17 18 18 2 2 5 5 4 4 7 7 8 8 20 20 4 4 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 13 13 13 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 6 14 23 24 7 10 7 10 12 21 12 21 9 17 18 9 17 18 9 17 18 2 8 2 8 2 8 1 3 1 3 1 3 4 10 4 10 12 20 12 20 11 22 11 22 10 22 10 22 25 26 27 25 26 27 25 26 27 0.942 -178.6472 179.4123 -59.7781 58.6054 179.8521 0.0473 -0.0252 -179.8299 -0.0323 179.9813 179.8388 -0.1476 -162.4028 73.7998 -40.8433 -40.6847 -164.4821 80.8747 74.4394 -49.358 -164.0011 5.1552 -175.211 -117.0076 62.6262 128.4782 -51.888 -161.9351 18.5177 -37.8625 142.5903 75.9278 -103.6194 -0.7306 179.0194 179.6284 -0.6216 -0.0437 179.79 -179.8181 0.0156 0.0243 179.9688 -179.8096 0.1349 0.0047 -179.94 179.9902 0.0454 -179.6709 -59.1245 59.7195 63.7524 -175.7012 -56.8572 -63.0299 57.5165 176.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5288 LenP2D= 17531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.48D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00174 0.00494 0.00595 0.00739 0.01195 0.01610 0.01768 0.01823 0.01942 0.01961 0.01970 0.02066 0.03288 0.03796 0.04133 0.04408 0.04905 0.04999 0.05391 0.05473 0.05653 0.05765 0.05820 0.09204 0.09426 0.11129 0.12984 0.13115 0.13288 0.13541 0.15688 0.15999 0.16003 0.16005 0.16064 0.16108 0.21316 0.21932 0.22010 0.22046 0.22760 0.23808 0.24888 0.25079 0.25353 0.26230 0.27153 0.29890 0.31025 0.31581 0.31800 0.31859 0.32312 0.32478 0.32916 0.33293 0.33332 0.33795 0.34055 0.34134 0.35060 0.36485 0.36925 0.37468 0.39073 0.39779 0.41067 0.44634 0.44725 0.46637 0.47463 0.48465 0.71775 0.98058 RFO step: Lambda=-9.26644667D-09. 1 2 0.00117900 0.00000068 0.00000030 0.00000000 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 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 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 2.63770 2.82870 2.41614 2.37108 2.64820 2.60664 1.93097 2.90611 2.88764 2.09689 2.08865 2.86700 2.08483 2.09533 2.76252 2.67655 2.69804 2.05803 2.66903 2.05647 2.05698 2.88191 2.08825 2.08845 2.08882 2.08500 2.08515 2.02651 1.92086 2.11894 2.24338 1.96017 1.89805 1.94375 1.88959 1.92025 1.84764 1.95791 1.95967 1.89332 1.90933 1.89434 1.84468 2.12673 2.09394 2.06212 2.07799 1.86732 2.33784 2.14540 1.93252 2.20501 1.87809 2.19534 2.20975 1.88391 2.12951 2.26977 1.87459 2.21662 2.19197 1.86277 1.89066 1.88929 1.96650 1.96571 1.88620 1.91644 1.93589 1.93629 1.89136 1.89143 1.89122 0.03128 -3.08717 -3.13679 -1.01497 1.02628 3.13426 -0.00014 -0.00593 -3.14032 -0.00045 3.14052 3.13960 -0.00261 -2.71338 1.41109 -0.62101 -0.62239 -2.78110 1.46998 1.40709 -0.75162 -2.78372 0.30847 -2.86341 -1.78744 1.32386 2.48420 -0.68768 -2.79019 0.37551 -0.60358 2.56213 1.40122 -1.71626 0.01040 -3.14076 -3.10150 0.03053 0.00066 3.13756 -3.13219 0.00471 -0.00094 3.14089 -3.13778 0.00405 0.00086 -3.14097 -3.14005 0.00131 -3.13882 -1.04883 1.05404 1.07133 -3.12186 -1.01899 -1.06791 1.02208 3.12494 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00006 0.00007 0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 -0.00007 0.00082 0.00086 0.00087 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00045 -0.00050 -0.00046 -0.00038 -0.00043 -0.00039 -0.00047 -0.00052 -0.00048 -0.00038 -0.00022 -0.00041 -0.00025 -0.00040 -0.00024 0.00049 0.00049 0.00050 0.00050 0.00053 0.00053 0.00007 0.00010 -0.00009 -0.00006 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00014 0.00015 0.00012 0.00012 0.00013 0.00010 0.00008 0.00009 0.00006 -0.00005 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00004 0.00011 0.00009 0.00009 0.00005 0.00006 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00002 -0.00025 -0.00025 -0.00030 -0.00031 -0.00031 -0.00036 -0.00030 -0.00029 -0.00034 0.00041 0.00035 0.00044 0.00039 0.00047 0.00041 0.00025 0.00024 0.00026 0.00026 0.00027 0.00026 -0.00002 -0.00003 0.00003 0.00002 -0.00007 0.00000 -0.00007 0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00008 0.00007 0.00006 0.00011 0.00010 0.00009 0.00008 0.00007 0.00006 -0.00011 0.00004 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00006 -0.00010 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00010 0.00010 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00006 0.00005 0.00004 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00093 0.00095 0.00096 0.00008 0.00006 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00004 -0.00070 -0.00075 -0.00076 -0.00069 -0.00074 -0.00075 -0.00077 -0.00081 -0.00083 0.00003 0.00013 0.00003 0.00014 0.00007 0.00017 0.00074 0.00073 0.00077 0.00075 0.00080 0.00079 0.00004 0.00007 -0.00006 -0.00003 -0.00005 0.00000 -0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00022 0.00023 0.00019 0.00023 0.00023 0.00020 0.00016 0.00017 0.00013 2.63760 2.82874 2.41615 2.37108 2.64822 2.60660 1.93098 2.90617 2.88754 2.09690 2.08866 2.86702 2.08482 2.09533 2.76257 2.67655 2.69804 2.05804 2.66905 2.05648 2.05699 2.88189 2.08824 2.08845 2.08882 2.08501 2.08516 2.02656 1.92086 2.11884 2.24348 1.96019 1.89803 1.94374 1.88960 1.92029 1.84760 1.95788 1.95967 1.89329 1.90939 1.89432 1.84470 2.12671 2.09396 2.06212 2.07794 1.86731 2.33790 2.14545 1.93256 2.20491 1.87810 2.19532 2.20976 1.88392 2.12958 2.26969 1.87458 2.21665 2.19195 1.86275 1.89065 1.88925 1.96653 1.96571 1.88623 1.91648 1.93589 1.93630 1.89135 1.89143 1.89119 0.03127 -3.08720 -3.13586 -1.01402 1.02724 3.13434 -0.00007 -0.00591 -3.14032 -0.00050 3.14049 3.13962 -0.00257 -2.71408 1.41034 -0.62177 -0.62308 -2.78184 1.46923 1.40633 -0.75244 -2.78455 0.30850 -2.86328 -1.78741 1.32400 2.48426 -0.68751 -2.78945 0.37624 -0.60281 2.56288 1.40202 -1.71547 0.01044 -3.14069 -3.10156 0.03050 0.00061 3.13756 -3.13226 0.00468 -0.00092 3.14092 -3.13781 0.00403 0.00087 -3.14096 -3.14005 0.00130 -3.13860 -1.04860 1.05423 1.07156 -3.12163 -1.01880 -1.06776 1.02224 3.12507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.004511 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.918270e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 8 10 10 11 11 12 13 13 13 14 14 14 9 13 7 9 8 11 19 6 7 15 16 9 17 18 8 10 12 20 12 21 22 14 23 24 25 26 27 1.3958 1.4969 1.2786 1.2547 1.4014 1.3794 1.0218 1.5378 1.5281 1.1096 1.1053 1.5172 1.1032 1.1088 1.4619 1.4164 1.4277 1.0891 1.4124 1.0882 1.0885 1.525 1.1051 1.1052 1.1054 1.1033 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 11 6 6 6 7 7 15 5 5 5 9 9 17 2 2 5 4 4 7 1 1 3 8 8 12 4 4 12 10 10 11 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 19 19 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 7 10 10 3 6 6 12 20 20 12 21 21 11 22 22 14 23 24 23 24 24 25 26 27 26 27 27 116.1105 110.0572 121.4066 128.5361 112.3092 108.7503 111.3685 108.2655 110.0224 105.8622 112.1802 112.2807 108.479 109.3968 108.5379 105.6923 121.8527 119.974 118.1506 119.0603 106.9897 133.9483 122.9225 110.7251 126.3375 107.6068 125.7834 126.6092 107.9401 122.0117 130.0482 107.4062 127.0029 125.5909 106.7288 108.3271 108.2485 112.6721 112.6266 108.0714 109.8041 110.9186 110.9411 108.3667 108.3708 108.3591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 11 11 19 19 8 8 19 19 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 17 17 18 18 2 2 5 5 4 4 7 7 8 8 20 20 4 4 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 9 9 13 13 13 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 6 14 23 24 7 10 7 10 12 21 12 21 9 17 18 9 17 18 9 17 18 2 8 2 8 2 8 1 3 1 3 1 3 4 10 4 10 12 20 12 20 11 22 11 22 10 22 10 22 25 26 27 25 26 27 25 26 1.7924 -176.8818 -179.7249 -58.1538 58.8018 179.5796 -0.0078 -0.3396 -179.927 -0.0259 179.9386 179.886 -0.1496 -155.4654 80.8493 -35.5813 -35.6602 -159.3455 84.2239 80.6204 -43.0649 -159.4955 17.6739 -164.0613 -102.413 75.8519 142.334 -39.4012 -159.8662 21.5154 -34.5826 146.799 80.284 -98.3344 0.5958 -179.9523 -177.7028 1.7491 0.038 179.7688 -179.4611 0.2697 -0.0537 179.96 -179.7816 0.232 0.049 -179.9644 -179.9117 0.0749 -179.8409 -60.0933 60.3921 61.3829 -178.8695 -58.3841 -61.1869 58.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007789 0.000000 2.257429 4.917039 0.000000 7.343014 2.815758 6.612438 0.000000 3.667706 2.401336 2.886609 3.834678 0.000000 2.338569 2.767105 2.455696 5.008185 1.526068 0.000000 4.850052 1.218244 4.311488 2.495811 1.511617 2.514030 0.000000 6.149870 2.340675 5.278329 1.405557 2.528250 3.857335 1.467192 0.000000 1.372899 4.210276 1.210105 6.274856 2.496767 1.501722 3.818502 5.011702 0.000000 6.711898 3.685362 5.471823 2.268671 3.087791 4.595225 2.624605 1.407257 5.471706 0.000000 8.418170 4.166086 7.450735 1.382155 4.784985 6.119339 3.657139 2.269138 7.269604 2.278769 0.000000 8.100583 4.579218 6.867044 2.258155 4.450354 5.929718 3.724171 2.276103 6.870315 1.412918 1.407428 0.000000 1.471404 6.425512 2.692685 8.674118 4.901417 3.720628 6.193931 7.424615 2.426180 7.841382 9.685347 9.250295 0.000000 2.348737 7.211403 4.151224 9.657934 6.008610 4.656064 7.167619 8.486331 3.644397 9.029023 10.751832 10.423784 1.512913 0.000000 3.958645 3.098892 2.542281 4.149713 1.117269 2.179554 2.156982 2.821623 2.615700 3.070435 4.935653 4.431137 4.980433 6.259885 0.000000 3.968335 3.161954 3.159609 4.102057 1.110811 2.179974 2.163590 2.755150 2.880394 2.944167 4.855014 4.314356 5.108111 6.208463 1.763288 0.000000 2.470090 2.967120 3.255736 5.273191 2.189643 1.112567 2.902237 4.227228 2.162151 5.028903 6.415474 6.307404 3.913358 4.560733 3.102001 2.475067 0.000000 2.738295 2.461745 3.071420 5.033989 2.183981 1.118529 2.639963 4.078398 2.149983 5.033381 6.260222 6.274804 4.096705 4.892982 2.672489 3.097360 1.755611 0.000000 7.493052 2.603088 7.008203 1.006764 4.227292 5.167667 2.742157 2.133816 6.536040 3.232313 2.148822 3.237199 8.879147 9.754468 4.650272 4.634535 5.351592 5.010962 0.000000 6.341565 4.216996 4.891865 3.307534 2.945779 4.453504 3.029123 2.217369 5.066985 1.072928 3.316425 2.221600 7.337278 8.599111 2.742992 2.586601 4.948661 5.064207 4.236663 0.000000 9.430814 4.966077 8.508026 2.167289 5.824472 7.113321 4.617472 3.296749 8.304911 3.329695 1.076243 2.243710 10.720540 11.758409 5.984818 5.910338 7.370909 7.185467 2.585907 4.339471 0.000000 8.900999 5.637499 7.522758 3.292344 5.306306 6.816772 4.733791 3.313813 7.643029 2.222301 2.213579 1.072012 9.975598 11.198346 5.185470 5.054925 7.208859 7.229472 4.241981 2.680178 2.709583 0.000000 2.088691 6.821544 2.650353 8.829450 4.998847 4.054568 6.411032 7.509528 2.684123 7.742169 9.729983 9.152761 1.103447 2.202101 5.026380 4.986373 4.230264 4.666652 9.144429 7.115714 10.789108 9.789874 0.000000 2.089607 6.628365 2.646989 8.847948 5.136421 4.036126 6.401130 7.610190 2.676758 8.014823 9.847442 9.410265 1.103535 2.201812 5.006956 5.497978 4.475684 4.231577 9.053048 7.510219 10.876326 10.125749 1.806832 0.000000 3.334777 8.267776 4.844594 10.677065 6.969075 5.670686 8.184019 9.474323 4.537608 9.947937 11.741137 11.353450 2.166465 1.096477 7.130194 7.134172 5.626570 5.915460 10.801964 9.454085 12.760893 12.089916 2.587161 2.582282 0.000000 2.592046 7.025264 4.555292 9.629673 6.160004 4.700313 7.157682 8.551677 3.899163 9.241480 10.804487 10.608924 2.170300 1.099109 6.449128 6.521570 4.603661 4.687589 9.619140 8.922166 11.773335 11.449154 3.112613 2.552236 1.776138 0.000000 2.597708 7.212341 4.560181 9.621510 6.055883 4.723710 7.174561 8.472325 3.909614 9.018876 10.708187 10.394035 2.170733 1.098879 6.469631 6.114477 4.381081 5.082352 9.711973 8.607117 11.703017 11.167297 2.549334 3.112946 1.776215 1.761620 0.000000 2.4730111 0.2215304 0.2070223 -9.98577 -9.95154 -9.94236 -9.93587 -9.90831 -9.90512 -9.90491 -9.90133 -9.88941 -1.02417 -0.97808 -0.94065 -0.90843 -0.73637 -0.72264 -0.70401 -0.68362 -0.62695 -0.57530 -0.55503 -0.54004 -0.52300 -0.49843 -0.46840 -0.44766 -0.43758 -0.42399 -0.40803 -0.40481 -0.39080 -0.38999 -0.38034 -0.36914 -0.36002 -0.35273 -0.35109 -0.34174 -0.33270 -0.32622 -0.31533 -0.30174 -0.29590 -0.25382 -0.23413 -0.22824 -0.20777 -0.20601 -0.07622 -0.03045 0.00661 0.05474 0.06216 0.06802 0.08888 0.09778 0.10697 0.10969 0.11569 0.12869 0.14542 0.15163 0.15822 0.16461 0.16912 0.17465 0.18305 0.18514 0.19173 0.19567 0.20509 0.20803 0.22403 0.23870 0.25131 0.25341 0.26484 0.27238 0.27488 0.27725 0.28604 0.29728 0.29924 0.30934 0.31894 0.33533 0.33684 0.34013 0.35005 0.36523 0.38225 0.39201 0.39699 0.40044 0.40527 0.41591 0.42658 0.43293 0.45265 0.47320 0.48324 0.50837 0.51155 0.55546 0.56147 0.56361 0.57627 0.59017 0.61543 0.63124 0.66248 0.70066 0.72463 0.74773 0.75711 0.78114 0.79804 0.82813 0.83501 0.85114 0.86841 0.87794 0.88354 0.88964 0.90703 0.93796 0.95288 0.96194 0.97025 1.01035 1.05993 1.06465 1.07912 1.08895 1.09903 1.12218 1.14023 1.16476 1.19855 1.21383 1.27491 1.30106 1.36475 1.43910 1.45436 1.64412 1.67569 1.75214 22.33467 22.43625 22.46253 22.49404 22.56505 22.59614 22.62695 22.67040 22.68128 22.73417 31.47211 41.51267 41.55024 41.55751 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 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 -18.79371 -18.75687 -18.75121 -14.05541 -10.02085 -9.98577 -9.95154 -9.94236 -9.93587 -9.90831 -9.90512 -9.90491 -9.90133 -9.88941 -1.02417 -0.97808 -0.94065 -0.90843 -0.73637 -0.72264 -0.70401 -0.68362 -0.62695 -0.57530 -0.55503 -0.54004 -0.52300 -0.49843 -0.46840 -0.44766 -0.43758 -0.42399 -0.40803 -0.40481 -0.39080 -0.38999 -0.38034 -0.36914 -0.36002 -0.35273 -0.35109 -0.34174 -0.33270 -0.32622 -0.31533 -0.30174 -0.29590 -0.25382 -0.23413 -0.22824 -0.20777 -0.20601 -0.07622 -0.03045 0.00661 0.05474 0.06216 0.06802 0.08888 0.09778 0.10697 0.10969 0.11569 0.12869 0.14542 0.15163 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85928 0.95049 0.88495 0.98593 1.20384 1.24800 0.13095 0.39746 0.45758 1.13243 0.85925 0.96970 0.84752 1.33833 1.08146 0.99019 0.44969 0.20632 0.34657 1.13244 0.85924 0.97297 0.83326 1.31195 1.07341 1.02930 0.44409 0.21188 0.35058 1.15916 0.83112 0.83560 0.71516 0.98310 1.02517 1.10888 0.11490 0.18203 0.42423 1.17420 0.81418 0.72285 0.64611 0.86245 0.90989 0.92955 0.06758 0.14392 0.23233 1.17419 0.81417 0.72085 0.66669 0.85581 0.90306 0.94283 0.07710 0.13023 0.24584 1.17451 0.81380 0.79055 0.28442 0.94378 0.86793 0.70183 0.05210 0.07235 0.16306 1.17433 0.81402 0.75591 0.38097 0.84604 0.87973 0.87095 -0.09715 -0.08846 0.22494 1.17457 0.81393 0.80511 0.22154 0.86465 0.86754 0.74195 0.03600 0.08419 0.15678 1.17432 0.81413 0.75251 0.53546 0.92375 0.92218 0.79488 0.05931 0.13710 0.24688 1.17438 0.81428 0.76200 0.44843 0.89612 0.87645 0.81960 0.12234 0.08114 0.23490 1.17433 0.81421 0.75198 0.49468 0.90901 0.91670 0.81450 0.04110 0.11043 0.26151 1.17442 0.81422 0.75216 0.59194 0.72678 0.89116 0.97062 0.02620 0.09809 0.18538 1.17420 0.81434 0.72726 0.67417 0.89933 0.90223 0.93083 0.16486 0.17504 0.21941 0.49967 0.23161 0.50724 0.24839 0.50332 0.24051 0.49631 0.22943 0.49152 0.17539 0.52039 0.21559 0.51729 0.21776 0.51991 0.22277 0.51425 0.26141 0.51404 0.26029 0.51125 0.27778 0.51026 0.25696 0.51054 0.25833 0.8968 0.0423 0.9825 1.3309 -55.7520 -86.9855 -84.1341 -1.2246 -1.3624 2.7563 19.8719 -11.3616 -8.5102 -1.2246 -1.3624 2.7563 32.1580 2.4791 18.0140 34.4321 -18.5384 2.0237 -4.0664 -3.9477 15.1437 0.0446 -4914.7422 -539.4467 -151.6798 -166.4192 -41.0632 3.2530 -0.9968 -45.6453 -13.8924 -1027.4086 -1069.3628 -116.5307 41.2505 -16.9573 -8.8771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111124 0.000000 2.329452 4.826395 0.000000 7.398893 2.783832 6.613728 0.000000 3.733624 2.455987 2.905821 3.848818 0.000000 2.397677 2.832729 2.476286 5.002983 1.537847 0.000000 4.938018 1.278568 4.290104 2.467996 1.528073 2.546387 0.000000 6.237621 2.374744 5.346626 1.401365 2.565124 3.880830 1.461864 0.000000 1.395813 4.216333 1.254719 6.300920 2.535418 1.517152 3.850382 5.084969 0.000000 6.858301 3.746215 5.713580 2.264923 3.182874 4.665471 2.648982 1.416372 5.650388 0.000000 8.510595 4.144899 7.557270 1.379372 4.838103 6.141484 3.647285 2.278677 7.361005 2.289051 0.000000 8.249149 4.611730 7.108254 2.257810 4.547875 5.997510 3.744284 2.295193 7.048703 1.427739 1.412392 0.000000 1.496886 6.491857 2.752214 8.735468 4.971269 3.787469 6.272742 7.527636 2.455208 8.035903 9.805469 9.451063 0.000000 2.424995 7.432925 4.241467 9.806841 6.147578 4.805986 7.351549 8.654899 3.724021 9.232594 10.924191 10.634294 1.525041 0.000000 3.972461 3.047508 2.474940 4.217258 1.109625 2.166400 2.151543 2.947839 2.601252 3.362662 5.101046 4.709027 4.978239 6.320160 0.000000 4.067393 3.272035 3.289622 4.090608 1.105267 2.196642 2.170981 2.722391 2.979698 2.903327 4.855817 4.309518 5.242686 6.379433 1.767289 0.000000 2.490535 3.209687 3.281143 5.301740 2.206503 1.103246 3.002334 4.242772 2.151898 5.004804 6.419420 6.292710 3.966605 4.703293 3.082663 2.475980 0.000000 2.816554 2.384987 3.043566 4.961806 2.162252 1.108799 2.604603 4.061671 2.144957 5.092896 6.227211 6.316796 4.168551 5.084629 2.651781 3.073494 1.763040 0.000000 7.481485 2.490141 6.888954 1.021823 4.188724 5.104984 2.674870 2.121401 6.471195 3.235708 2.168644 3.255763 8.854337 9.849631 4.612955 4.615609 5.380381 4.851649 0.000000 6.516947 4.310714 5.240399 3.318046 3.063860 4.549625 3.072375 2.235188 5.304294 1.089064 3.344479 2.253672 7.578914 8.812988 3.121979 2.513368 4.897501 5.176198 4.249623 0.000000 9.509375 4.911354 8.595679 2.162952 5.873272 7.122775 4.598944 3.309373 8.380377 3.357067 1.088239 2.270914 10.825414 11.920369 6.136178 5.926589 7.375067 7.124351 2.595782 4.387799 0.000000 9.092317 5.692173 7.854617 3.306600 5.438601 6.918608 4.777852 3.351403 7.881314 2.256983 2.229172 1.088506 10.236964 11.443165 5.527363 5.072287 7.197798 7.314081 4.275996 2.732335 2.746598 0.000000 2.121807 6.909920 2.679130 8.904234 5.059304 4.121687 6.490505 7.612094 2.707191 7.927771 9.864226 9.355348 1.105052 2.201379 4.980597 5.138517 4.313169 4.722648 9.145123 7.335925 10.918746 10.051910 0.000000 2.120870 6.585375 2.708768 8.880927 5.205056 4.089502 6.440224 7.716521 2.710680 8.276105 9.975292 9.671542 1.105158 2.200900 5.024489 5.643432 4.506104 4.272772 8.957147 7.863119 10.975761 10.476561 1.788906 0.000000 3.398395 8.443397 4.885376 10.794432 7.073698 5.795151 8.330157 9.613953 4.587112 10.134516 11.890508 11.549533 2.165600 1.105358 7.140508 7.285304 5.761317 6.077619 10.859584 9.657016 12.900314 12.327535 2.552134 2.550275 0.000000 2.676883 7.267471 4.671554 9.806460 6.337476 4.880017 7.377426 8.757026 4.001918 9.486131 11.002815 10.853429 2.178219 1.103336 6.570330 6.710203 4.757675 4.927374 9.734377 9.184798 11.952766 11.728417 3.114786 2.549727 1.791017 0.000000 2.679750 7.565657 4.655771 9.830379 6.220797 4.909645 7.424082 8.667824 4.001563 9.186280 10.904960 10.575183 2.178561 1.103412 6.538945 6.293887 4.578288 5.324873 9.910518 8.739967 11.903233 11.353135 2.549650 3.114785 1.791125 1.789352 0.000000 2.4745436 0.2125871 0.2022317 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5258 LenP2D= 17375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.54D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.133873264778 -668.100951858706 0.032921406072 -668.358930549303 -0.257978690596 -668.321975252366 0.036955296936 -668.427369012622 -0.105393760256 -668.446072629483 -0.018703616861 -668.446811343360 -0.000738713877 -668.446932535847 -0.000121192488 -668.446950449380 -0.000017913533 -668.446947103767 0.000003345614 -668.446947033068 0.000000070699 -668.446947222523 -0.000000189455 -668.446947251604 -0.000000029081 -668.446947260347 -0.000000008743 -668.446947261458 -0.000000001112 -668.446947261526 -0.000000000068 -668.446947261521 0.000000000005 -668.446947262 17 6.659577511516e+02 -3.224563580237e+03 1.058851549912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52838735e-01 1.66485219e-02 3.86547953e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004909870 -0.016732774 0.006764432 -0.007906350 -0.078607997 -0.019666630 0.009338702 0.063527599 -0.024264597 -0.000740643 0.017340592 0.003894042 -0.003956031 0.011592694 -0.001169922 0.007267605 -0.009895268 -0.000028554 0.017402461 0.068651104 0.018011969 -0.001238401 -0.004351175 -0.000920058 -0.001944123 -0.051449661 0.019810094 -0.000160343 -0.005978818 -0.001068738 -0.004086849 0.002456793 0.000453605 0.004206867 -0.005324034 -0.001222364 -0.000068916 -0.001318408 0.000031700 -0.008138622 -0.002745115 0.001488723 -0.000549603 -0.004530781 0.002897796 0.000790612 -0.001881037 -0.001918859 -0.001665447 0.004621692 -0.004332515 0.000300908 0.005895038 0.003542806 -0.001834642 -0.011908716 -0.002834432 -0.007920478 0.008248733 0.001655308 0.007332061 -0.005017500 -0.000977394 0.008039690 0.008893647 0.002157809 -0.003418283 0.002461971 -0.001566759 -0.003321631 0.003021849 0.000049254 -0.005138681 0.002897055 -0.000708392 0.000922742 -0.001216967 -0.003689383 0.001397265 0.001349486 0.003611060 0.078607997 0.016348607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.458686297810 -668.458705697106 -0.000019399296 -668.458705479717 0.000000217388 -668.458705749212 -0.000000269494 -668.458705757857 -0.000000008645 -668.458705762674 -0.000000004817 -668.458705762810 -0.000000000136 -668.458705762842 -0.000000000032 -668.458705762845 -0.000000000003 -668.458705763 9 6.652964772109e+02 -3.203728468865e+03 1.048866309555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.801527 -18.757183 -18.750824 -14.057385 -10.024969 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85924 0.95343 0.89819 0.97459 1.20295 1.23206 0.15058 0.41390 0.44760 1.13254 0.85918 0.97242 0.87528 1.33024 1.03899 0.99583 0.47037 0.24384 0.35163 1.13253 0.85917 0.97588 0.85606 1.30793 1.04250 1.02655 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0.23411 0.51202 0.22772 0.51231 0.23711 0.51307 0.25964 0.51309 0.25894 0.50728 0.28189 0.50865 0.25991 0.50877 0.26181 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.264987 -0.270319 -0.252376 -0.377672 -0.498542 -0.516904 0.131996 0.264832 0.251801 -0.361138 -0.214763 -0.276742 -0.226800 -0.672133 0.276958 0.237949 0.251311 0.285110 0.341789 0.252838 0.260259 0.250583 0.227295 0.227970 0.210831 0.231436 0.229419 0.00000 3.61933820e-01 9.21980074e-02 5.75723745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9199 0.2343 1.4633 1.7443 -52.9347 -86.6054 -85.6507 -0.6957 -1.8570 3.7498 22.1289 -11.5418 -10.5871 -0.6957 -1.8570 3.7498 21.0728 3.0417 25.8874 28.9980 -17.0183 0.5085 0.4610 -2.9460 19.5961 1.4973 -4965.0681 -485.8085 -209.6471 -183.4656 -46.0776 -24.8084 -12.5407 -61.8340 -26.2399 -1064.2187 -1108.4954 -119.7894 64.6163 -16.3265 -8.1080 0 -668.4587058 5.9E-9 1.242E-5 16.4522912,-8.5810427,-7.8712485,-0.5172277,-1.3806623,2.787851 C01 [X(C10H13N1O3)] 0.3619338 0.092198 0.5757237 @ 0.000042363 0.000010272 -0.000009577 -0.000003593 0.000009609 0.000006157 0.000012405 0.000004139 -0.000005337 0.000026795 0.000011968 0.000000781 0.000028653 -0.000012224 0.000010320 0.000001810 -0.000009711 0.000007311 -0.000022969 -0.000015385 -0.000018727 0.000002987 0.000027811 0.000016023 -0.000056929 -0.000020499 0.000017283 -0.000000094 -0.000007606 -0.000001901 -0.000018654 -0.000016472 -0.000002416 0.000004915 0.000008101 0.000000797 -0.000017566 0.000000112 -0.000005665 -0.000000786 0.000009277 -0.000005266 0.000000530 0.000001061 -0.000003563 -0.000003015 0.000006519 -0.000004959 0.000001668 -0.000001693 -0.000003713 -0.000001904 0.000003328 -0.000007019 -0.000009065 -0.000003322 -0.000002825 -0.000005037 0.000004228 0.000002275 0.000007348 0.000010878 0.000004230 0.000005360 0.000004183 0.000001627 0.000001582 -0.000003649 0.000002222 0.000000816 -0.000002038 0.000000201 0.000000028 -0.000006341 -0.000000403 0.000002232 -0.000007455 -0.000000904 0.000000117 -0.000005090 0.000003047 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000258377 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29311.inp" -scrdir="/scratch/" chk=000258377-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 000258377 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000121 0.000030 0.093372 0.028451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.807848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.1069632120 166 388 166 52 52 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 27 27 27 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111124 0.000000 2.329453 4.826394 0.000000 7.398893 2.783832 6.613727 0.000000 3.733625 2.455987 2.905821 3.848818 0.000000 2.397677 2.832730 2.476285 5.002983 1.537848 0.000000 4.938018 1.278568 4.290103 2.467997 1.528072 2.546387 0.000000 6.237621 2.374743 5.346626 1.401364 2.565124 3.880830 1.461865 0.000000 1.395813 4.216333 1.254719 6.300920 2.535418 1.517152 3.850381 5.084969 0.000000 6.858301 3.746215 5.713580 2.264924 3.182874 4.665471 2.648983 1.416372 5.650388 0.000000 8.510596 4.144900 7.557270 1.379373 4.838103 6.141484 3.647286 2.278677 7.361005 2.289051 0.000000 8.249150 4.611730 7.108254 2.257811 4.547874 5.997510 3.744284 2.295193 7.048702 1.427738 1.412392 0.000000 1.496885 6.491856 2.752214 8.735467 4.971268 3.787468 6.272741 7.527636 2.455208 8.035903 9.805469 9.451062 0.000000 2.424995 7.432925 4.241467 9.806842 6.147578 4.805986 7.351549 8.654900 3.724022 9.232595 10.924192 10.634294 1.525041 0.000000 3.972461 3.047508 2.474940 4.217258 1.109626 2.166401 2.151543 2.947839 2.601253 3.362662 5.101047 4.709027 4.978239 6.320161 0.000000 4.067394 3.272035 3.289622 4.090608 1.105268 2.196643 2.170980 2.722391 2.979698 2.903327 4.855817 4.309518 5.242686 6.379434 1.767290 0.000000 2.490535 3.209687 3.281142 5.301740 2.206503 1.103246 3.002333 4.242773 2.151897 5.004804 6.419420 6.292710 3.966605 4.703293 3.082663 2.475980 0.000000 2.816555 2.384987 3.043566 4.961806 2.162252 1.108798 2.604602 4.061671 2.144957 5.092896 6.227212 6.316796 4.168551 5.084629 2.651781 3.073494 1.763041 0.000000 7.481485 2.490142 6.888953 1.021823 4.188724 5.104984 2.674871 2.121401 6.471195 3.235709 2.168645 3.255763 8.854337 9.849631 4.612955 4.615609 5.380381 4.851649 0.000000 6.516948 4.310714 5.240399 3.318046 3.063861 4.549626 3.072376 2.235188 5.304294 1.089064 3.344479 2.253672 7.578914 8.812988 3.121980 2.513368 4.897501 5.176198 4.249623 0.000000 9.509375 4.911354 8.595678 2.162951 5.873271 7.122775 4.598944 3.309373 8.380376 3.357067 1.088238 2.270914 10.825414 11.920369 6.136178 5.926588 7.375067 7.124351 2.595782 4.387799 0.000000 9.092317 5.692172 7.854617 3.306600 5.438600 6.918608 4.777852 3.351403 7.881314 2.256982 2.229172 1.088506 10.236963 11.443165 5.527362 5.072287 7.197797 7.314081 4.275997 2.732335 2.746598 0.000000 2.121806 6.909919 2.679130 8.904233 5.059303 4.121686 6.490504 7.612094 2.707191 7.927770 9.864226 9.355348 1.105052 2.201380 4.980597 5.138517 4.313168 4.722647 9.145122 7.335925 10.918745 10.051910 0.000000 2.120870 6.585375 2.708768 8.880927 5.205056 4.089502 6.440223 7.716522 2.710680 8.276105 9.975293 9.671542 1.105159 2.200900 5.024489 5.643433 4.506104 4.272772 8.957147 7.863120 10.975761 10.476561 1.788906 0.000000 3.398394 8.443397 4.885376 10.794432 7.073698 5.795151 8.330156 9.613953 4.587111 10.134516 11.890508 11.549532 2.165600 1.105357 7.140508 7.285304 5.761317 6.077618 10.859584 9.657016 12.900314 12.327535 2.552134 2.550275 0.000000 2.676883 7.267471 4.671555 9.806460 6.337477 4.880016 7.377426 8.757027 4.001919 9.486131 11.002816 10.853429 2.178219 1.103336 6.570331 6.710203 4.757675 4.927374 9.734377 9.184799 11.952766 11.728417 3.114787 2.549727 1.791016 0.000000 2.679750 7.565658 4.655771 9.830379 6.220797 4.909645 7.424081 8.667825 4.001563 9.186280 10.904960 10.575183 2.178561 1.103413 6.538945 6.293888 4.578288 5.324873 9.910519 8.739967 11.903233 11.353135 2.549650 3.114785 1.791125 1.789352 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,5,6,11,8,7,9,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s8;s4;s10s11;s1;s13;s5;s5;s6;s6;s4;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4745436 0.2125871 0.2022317 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= 6105 NPrTT= 31209 LenC2= 5258 LenP2D= 17375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.54D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.147055673671 -668.046494824994 0.100560848676 -668.344618719055 -0.298123894060 -668.274059928102 0.070558790953 -668.425333920645 -0.151273992543 -668.457960977360 -0.032627056715 -668.458464596243 -0.000503618883 -668.458640149731 -0.000175553488 -668.458672967953 -0.000032818222 -668.458677127905 -0.000004159952 -668.458696106158 -0.000018978253 -668.458696038684 0.000000067474 -668.458696199705 -0.000000161021 -668.458696212122 -0.000000012417 -668.458696222523 -0.000000010401 -668.458696223466 -0.000000000943 -668.458696223464 0.000000000002 -668.458696223471 -0.000000000007 -668.458696223 18 6.652965083600e+02 -3.203728554328e+03 1.048866386532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407304. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 3.35D+02 1.44D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 1.05D+02 2.85D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 3.63D-01 7.79D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.62D-04 1.35D-03. 53 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 2.32D-08 3.12D-05. 4 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 3.15D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 5.99D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.769 -10.755 115.773 -1.530 3.459 75.786 291.296 -38.949 257.182 -6.545 8.501 131.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.100S 2018-02-22T04:50:57.000+01:00 -18.80152 -18.75718 -18.75082 -14.05738 -10.02496 -9.98958 -9.95475 -9.94818 -9.94206 -9.91328 -9.91010 -9.90878 -9.90866 -9.89496 -1.00283 -0.94644 -0.92529 -0.90867 -0.73212 -0.72017 -0.70233 -0.68640 -0.62755 -0.57490 -0.55232 -0.54302 -0.52517 -0.49871 -0.46358 -0.44364 -0.43502 -0.42222 -0.40531 -0.40312 -0.38778 -0.38703 -0.37819 -0.36799 -0.35971 -0.35438 -0.34992 -0.33785 -0.33555 -0.32410 -0.30918 -0.29814 -0.29637 -0.25372 -0.23521 -0.22545 -0.20960 -0.20787 -0.08561 -0.04107 0.00211 0.04678 0.05622 0.06046 0.08768 0.09490 0.10315 0.10718 0.11465 0.12566 0.13549 0.14890 0.15131 0.16147 0.16441 0.16956 0.17676 0.18215 0.18566 0.18932 0.19387 0.20061 0.21151 0.23608 0.24543 0.25566 0.26381 0.26799 0.26996 0.27300 0.28258 0.28995 0.29718 0.30147 0.31938 0.32944 0.33387 0.33649 0.34188 0.35659 0.37683 0.38762 0.38851 0.39498 0.40218 0.40784 0.41554 0.43647 0.45117 0.46845 0.48183 0.48949 0.50757 0.51616 0.52450 0.55754 0.56939 0.58811 0.61367 0.61424 0.65330 0.69603 0.71840 0.74270 0.74688 0.77385 0.78952 0.82097 0.83020 0.84649 0.85891 0.86440 0.87145 0.88883 0.90986 0.91769 0.94736 0.95986 0.97185 1.00551 1.05260 1.06509 1.07495 1.07936 1.08806 1.12344 1.13503 1.14987 1.19937 1.23585 1.26246 1.27996 1.35537 1.42068 1.43800 1.65015 1.68706 1.73829 22.31732 22.41881 22.45077 22.49092 22.55871 22.59529 22.61734 22.65753 22.67144 22.71968 31.46846 41.50816 41.54714 41.55078 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.265013 -0.270347 -0.252427 -0.377642 -0.498529 -0.516960 0.132036 0.264763 0.251937 -0.361097 -0.214765 -0.276726 -0.226806 -0.672137 0.276950 0.237946 0.251318 0.285107 0.341782 0.252850 0.260240 0.250579 0.227284 0.227973 0.210828 0.231438 0.229419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.265013 -0.270347 -0.252427 -0.035861 0.016366 0.019465 0.132036 0.264763 0.251937 -0.108247 0.045475 -0.026147 0.228451 -0.000452 0.00000 3.70338098e-01 -1.82067061e-01 -5.48404707e-01 1.91768991e+02 -1.07546674e+01 1.15773328e+02 -1.53035186e+00 3.45912114e+00 7.57862918e+01 -8.4860 -1.3932 -0.0009 -0.0008 -0.0005 5.8295 20.4907 33.1250 39.0408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4263 33.0726 39.0228 59.1329 93.3877 108.2214 130.2310 154.3133 177.5240 215.7548 227.4901 250.5298 325.0976 357.5357 441.3597 507.9017 531.2482 565.8327 601.2059 646.9018 680.3386 708.7646 744.8593 750.9523 799.4670 807.5801 820.3043 834.4018 875.3061 891.2577 919.9562 927.8191 1008.4965 1014.2317 1027.0578 1053.3916 1077.8827 1110.4572 1113.3233 1128.7357 1133.4928 1136.2969 1162.5064 1235.3700 1249.3608 1256.8299 1284.6814 1330.3801 1353.9289 1366.2473 1400.5984 1403.3853 1427.6872 1437.3743 1444.3860 1451.2277 1463.1210 1474.0429 1486.9080 1533.8034 1566.2065 1633.6222 2981.8977 2994.6744 2995.7680 3009.7971 3044.3381 3068.1730 3074.6838 3092.2296 3107.8367 3210.6880 3223.8287 3244.3280 3565.7323 4.5875 3.6520 3.6540 3.0152 3.4547 3.3699 3.0088 2.5162 5.0380 4.4931 4.1424 1.3791 6.1670 3.6416 3.9787 4.6553 2.8507 3.4212 2.8301 5.1964 4.0636 1.1609 3.4800 1.2250 1.1017 1.9667 3.1348 1.4947 5.7227 1.3644 4.1939 4.5123 2.3186 2.1947 2.2574 1.3707 2.2658 2.4841 2.2219 1.6381 1.6118 1.5388 1.4864 1.2478 1.1365 1.4410 1.6001 2.0580 1.8390 1.8403 1.2719 5.1960 3.4476 2.1241 1.4034 1.1444 1.0401 1.0593 1.0698 4.2960 7.0845 9.5157 1.0634 1.0650 1.0359 1.0582 1.0944 1.1066 1.0954 1.0985 1.1025 1.0913 1.0973 1.1083 1.0811 0.0011 0.0024 0.0033 0.0062 0.0178 0.0233 0.0301 0.0353 0.0935 0.1232 0.1263 0.0510 0.3840 0.2743 0.4566 0.7075 0.4740 0.6454 0.6027 1.2812 1.1082 0.3436 1.1376 0.4070 0.4149 0.7557 1.2428 0.6132 2.5833 0.6386 2.0912 2.2886 1.3894 1.3301 1.4030 0.8961 1.5510 1.8048 1.6226 1.2297 1.2201 1.1706 1.1835 1.1220 1.0452 1.3411 1.5559 2.1461 1.9862 2.0239 1.4700 6.0294 4.1403 2.5857 1.7251 1.4200 1.3118 1.3561 1.3936 5.9547 10.2390 14.9622 5.5712 5.6271 5.4776 5.6478 5.9761 6.1378 6.1016 6.1886 6.2741 6.6280 6.7194 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