Gaussian 09 GINC-KIMIK2132 CBGUSER 000062787 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18174.inp" -scrdir="/scratch/" chk=000062787.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062787 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 7 13 10 14 5 22 23 5 6 15 16 8 17 7 9 11 18 19 20 10 21 12 12 24 25 26 27 28 29 30 31 1.3624 1.4262 1.361 1.4268 1.4659 1.0192 1.0192 1.5396 1.5098 1.0991 1.0972 1.5287 1.0959 1.3864 1.3867 1.3951 1.0948 1.096 1.0961 1.395 1.0839 1.3947 1.3949 1.0845 1.0867 1.0954 1.0953 1.0951 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 10 5 5 22 5 5 5 6 6 15 3 3 3 4 4 8 4 4 7 1 1 6 5 5 5 18 18 19 6 6 10 2 2 9 7 7 12 10 10 11 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 14 22 23 23 6 15 16 15 16 16 4 8 17 8 17 17 7 9 9 6 11 11 18 19 20 19 20 20 10 21 21 9 12 12 12 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.02 117.074 109.5902 109.7098 106.35 113.6076 109.6803 109.1953 107.4861 111.2219 105.3005 109.4737 108.34 107.5672 112.551 110.3724 108.3899 120.113 118.6756 121.2114 121.3609 119.2504 119.3887 111.371 111.4551 111.0097 107.9767 106.9738 107.8591 119.3888 117.7376 122.8653 120.0054 119.9893 120.0053 120.0047 124.1292 115.8661 120.0011 120.2656 119.7333 111.6368 111.6527 107.0787 112.4375 106.8155 106.8279 111.5647 107.138 111.5885 106.9257 112.3356 106.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 10 10 10 22 22 22 23 23 23 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 3 3 3 4 4 4 17 17 17 4 4 9 9 4 4 7 7 1 1 6 6 6 6 21 21 2 2 9 9 7 7 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 10 10 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 6 11 26 27 28 9 12 29 30 31 4 8 17 4 8 17 3 8 17 3 8 17 3 8 17 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 1 11 1 11 10 21 10 21 12 24 12 24 2 12 2 12 11 25 11 25 10 25 10 25 179.9995 -0.046 63.4355 -63.381 -179.9845 0.0305 -179.9997 -63.5622 179.7288 63.0108 -60.2489 176.6745 59.7016 -176.6654 60.2581 -56.7148 178.3091 -61.146 60.0924 58.0058 178.5507 -60.2109 -56.909 63.636 -175.1257 120.0021 -59.9669 -118.4628 61.5682 -3.6835 176.3475 -174.9354 64.4086 -55.8507 63.87 -56.786 -177.0453 -58.4932 -179.1492 60.5915 -0.0151 -179.9695 179.953 -0.0014 179.965 -1.0516 -0.0036 178.9798 -179.9475 0.0341 0.0079 179.9895 179.972 0.0021 1.0432 -178.9267 -179.9656 0.0295 0.0043 179.9994 -0.0093 179.9956 -179.9924 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6558 LenP2D= 21954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00336 0.00412 0.00694 0.01316 0.01338 0.01588 0.02126 0.02155 0.02157 0.02159 0.02165 0.02181 0.02204 0.02208 0.02215 0.02255 0.02557 0.04035 0.04288 0.05096 0.05436 0.05600 0.05676 0.05772 0.09332 0.10009 0.10332 0.10677 0.10687 0.13020 0.14948 0.15935 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16023 0.16037 0.16058 0.16103 0.16536 0.16637 0.17739 0.21792 0.22392 0.22987 0.23617 0.24851 0.25015 0.25182 0.26577 0.28121 0.29518 0.31567 0.32327 0.33796 0.34006 0.34113 0.34135 0.34157 0.34201 0.34204 0.34207 0.34238 0.34257 0.34296 0.34810 0.34922 0.35237 0.35551 0.36299 0.39979 0.41532 0.42702 0.43178 0.44256 0.44473 0.46479 0.46717 0.47863 0.49908 0.52769 0.57169 RFO step: Lambda=-3.02179794D-07. 1 2 3 0.00238732 0.00000479 0.00000000 0.00000461 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.66965 2.76171 2.66477 2.76203 2.79449 1.93736 1.93640 2.94704 2.87125 2.09771 2.08275 2.91148 2.11640 2.68864 2.67754 2.68014 2.08515 2.08603 2.09296 2.67502 2.07014 2.66947 2.66137 2.06722 2.06748 2.09401 2.09411 2.07938 2.09436 2.07926 2.09438 2.04954 2.04659 1.99999 1.99590 1.96150 1.98032 1.88101 1.88176 1.90409 1.93554 1.87768 1.88733 1.90254 1.96582 1.95795 1.87068 1.88060 2.12148 2.09625 2.06536 2.02389 2.15560 2.10370 1.93290 1.91625 1.93509 1.89670 1.88614 1.89581 2.11613 2.05936 2.10764 2.17704 2.01619 2.08994 2.09943 2.11051 2.07324 2.09179 2.07628 2.11510 1.94668 1.94611 1.83532 1.90943 1.91201 1.91286 1.94588 1.83705 1.94595 1.91208 1.90912 1.91240 3.11806 -0.02195 1.08021 -1.06024 -3.13197 0.00175 3.13852 -1.07355 3.13794 1.06581 -1.00499 -3.13797 1.05890 2.97733 0.84435 -1.24196 3.02914 -1.15542 0.90546 0.91889 3.01752 -1.20479 -1.10332 0.99531 3.05618 1.81347 -1.31308 -2.37251 0.78412 -0.30744 2.84919 3.12238 1.02776 -1.06713 1.03260 -1.06201 3.12628 -1.02238 -3.11699 1.07130 0.01569 -3.12743 -3.14067 -0.00061 3.12444 -0.02845 -0.00260 3.12769 -3.13942 0.00284 0.00382 -3.13711 3.13918 0.00260 0.00920 -3.12737 -3.13638 0.00036 0.00064 3.13738 -0.00382 -3.14045 3.13712 0.00049 -0.00002 -0.00002 -0.00006 -0.00005 0.00012 0.00002 0.00003 -0.00005 -0.00009 -0.00001 -0.00001 -0.00004 0.00001 0.00008 -0.00010 -0.00004 -0.00001 0.00002 -0.00002 -0.00007 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00005 -0.00009 -0.00006 -0.00005 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00006 -0.00004 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00023 -0.00023 -0.00019 -0.00024 0.00013 0.00003 0.00004 -0.00011 0.00008 0.00004 0.00005 -0.00001 0.00004 0.00013 0.00003 0.00005 0.00000 0.00003 0.00003 0.00013 0.00002 0.00002 0.00001 0.00004 0.00003 0.00006 0.00005 0.00002 0.00006 0.00002 0.00005 0.00004 0.00019 -0.00005 -0.00015 -0.00007 0.00019 -0.00007 -0.00007 0.00001 0.00003 -0.00010 -0.00005 0.00001 -0.00015 0.00032 -0.00009 -0.00002 -0.00004 0.00002 0.00002 0.00012 -0.00002 -0.00010 0.00007 0.00000 -0.00010 -0.00006 0.00001 0.00008 0.00006 -0.00002 -0.00004 0.00010 0.00003 -0.00012 0.00005 0.00001 -0.00006 0.00008 0.00006 -0.00014 0.00006 0.00010 0.00007 -0.00014 -0.00005 -0.00003 0.00008 0.00003 0.00012 -0.00005 -0.00011 -0.00006 -0.00054 -0.00054 0.00061 0.00068 0.00061 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00165 -0.00201 -0.00189 -0.00131 -0.00166 -0.00155 0.00023 0.00039 0.00049 0.00015 0.00032 0.00041 0.00034 0.00051 0.00061 -0.00074 -0.00070 -0.00071 -0.00066 -0.00081 -0.00076 0.00020 0.00023 0.00019 0.00006 0.00010 0.00005 0.00001 0.00004 0.00000 0.00007 0.00007 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00010 -0.00001 -0.00011 -0.00002 -0.00004 -0.00005 -0.00007 0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00006 0.00006 0.00003 -0.00003 -0.00007 -0.00013 -0.00014 0.00032 0.00005 0.00007 -0.00009 -0.00025 -0.00005 -0.00004 -0.00018 0.00005 0.00011 -0.00016 0.00001 -0.00002 0.00007 -0.00005 -0.00010 0.00008 -0.00001 -0.00001 -0.00003 0.00000 0.00005 0.00003 -0.00004 0.00004 -0.00003 0.00005 0.00038 -0.00026 -0.00053 -0.00056 -0.00034 -0.00022 0.00005 -0.00005 0.00012 -0.00008 0.00020 0.00004 -0.00032 0.00026 -0.00036 0.00017 0.00021 -0.00004 0.00007 -0.00004 -0.00024 0.00026 -0.00002 -0.00019 0.00011 0.00006 -0.00010 0.00003 0.00009 0.00006 0.00010 -0.00017 -0.00024 0.00020 0.00004 0.00002 -0.00016 0.00014 -0.00007 -0.00001 0.00008 0.00006 0.00004 0.00006 -0.00026 0.00006 0.00006 0.00003 0.00015 -0.00003 0.00010 -0.00033 0.00009 -0.00150 -0.00178 0.00104 0.00131 0.00118 -0.00004 -0.00008 0.00035 0.00012 -0.00007 -0.00404 -0.00343 -0.00365 -0.00242 -0.00181 -0.00202 -0.00017 -0.00076 -0.00060 -0.00021 -0.00080 -0.00064 -0.00045 -0.00104 -0.00088 -0.00181 -0.00149 -0.00181 -0.00149 -0.00153 -0.00121 0.00006 0.00023 0.00001 0.00045 0.00062 0.00040 0.00031 0.00048 0.00026 -0.00017 0.00010 -0.00049 -0.00022 -0.00008 -0.00015 0.00023 0.00016 0.00032 0.00023 0.00003 -0.00006 -0.00010 -0.00006 -0.00002 0.00002 -0.00010 -0.00003 -0.00014 -0.00007 0.00015 0.00008 0.00024 0.00017 -0.00026 -0.00029 -0.00033 -0.00037 0.00044 0.00008 0.00011 -0.00020 -0.00017 -0.00001 0.00001 -0.00019 0.00009 0.00023 -0.00014 0.00005 -0.00003 0.00009 -0.00001 0.00002 0.00010 0.00001 0.00000 0.00001 0.00002 0.00011 0.00008 -0.00002 0.00010 -0.00001 0.00011 0.00043 -0.00007 -0.00059 -0.00072 -0.00043 -0.00003 -0.00002 -0.00012 0.00012 -0.00004 0.00010 -0.00001 -0.00031 0.00010 -0.00005 0.00008 0.00019 -0.00008 0.00009 -0.00002 -0.00012 0.00024 -0.00012 -0.00012 0.00011 -0.00004 -0.00016 0.00003 0.00017 0.00013 0.00008 -0.00021 -0.00015 0.00022 -0.00008 0.00007 -0.00015 0.00008 0.00002 0.00005 -0.00006 0.00012 0.00013 0.00014 -0.00040 0.00001 0.00003 0.00011 0.00018 0.00009 0.00005 -0.00044 0.00003 -0.00204 -0.00232 0.00164 0.00199 0.00180 -0.00008 -0.00010 0.00036 0.00013 -0.00006 -0.00569 -0.00544 -0.00554 -0.00373 -0.00347 -0.00357 0.00006 -0.00037 -0.00011 -0.00006 -0.00049 -0.00023 -0.00011 -0.00053 -0.00027 -0.00255 -0.00219 -0.00251 -0.00215 -0.00234 -0.00197 0.00026 0.00046 0.00020 0.00051 0.00072 0.00045 0.00032 0.00052 0.00026 -0.00010 0.00017 -0.00046 -0.00019 -0.00012 -0.00017 0.00023 0.00019 0.00031 0.00012 0.00002 -0.00017 -0.00012 -0.00010 -0.00008 -0.00005 -0.00006 0.00004 -0.00008 0.00002 0.00012 0.00001 0.00030 0.00020 2.66939 2.76142 2.66444 2.76166 2.79493 1.93743 1.93651 2.94684 2.87109 2.09769 2.08276 2.91129 2.11649 2.68888 2.67740 2.68019 2.08512 2.08612 2.09295 2.67505 2.07024 2.66948 2.66137 2.06724 2.06750 2.09412 2.09419 2.07936 2.09446 2.07925 2.09448 2.04996 2.04652 1.99940 1.99518 1.96107 1.98029 1.88098 1.88164 1.90421 1.93549 1.87778 1.88732 1.90223 1.96592 1.95790 1.87076 1.88080 2.12140 2.09634 2.06534 2.02377 2.15584 2.10358 1.93278 1.91636 1.93505 1.89654 1.88617 1.89598 2.11626 2.05944 2.10743 2.17689 2.01641 2.08987 2.09951 2.11036 2.07332 2.09181 2.07632 2.11504 1.94680 1.94624 1.83546 1.90903 1.91201 1.91290 1.94599 1.83723 1.94604 1.91213 1.90868 1.91243 3.11602 -0.02427 1.08185 -1.05826 -3.13018 0.00167 3.13842 -1.07318 3.13807 1.06575 -1.01068 3.13978 1.05336 2.97360 0.84088 -1.24554 3.02920 -1.15578 0.90536 0.91883 3.01703 -1.20502 -1.10343 0.99477 3.05591 1.81092 -1.31527 -2.37502 0.78197 -0.30978 2.84721 3.12264 1.02823 -1.06693 1.03312 -1.06130 3.12673 -1.02206 -3.11647 1.07156 0.01559 -3.12726 -3.14114 -0.00080 3.12432 -0.02862 -0.00236 3.12788 -3.13911 0.00296 0.00384 -3.13727 3.13906 0.00251 0.00912 -3.12743 -3.13644 0.00040 0.00056 3.13740 -0.00370 -3.14043 3.13742 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000029 0.009319 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.797327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 7 13 10 14 5 22 23 5 6 15 16 8 17 7 9 11 18 19 20 10 21 12 12 24 25 26 27 28 29 30 31 1.4127 1.4614 1.4101 1.4616 1.4788 1.0252 1.0247 1.5595 1.5194 1.1101 1.1021 1.5407 1.12 1.4228 1.4169 1.4183 1.1034 1.1039 1.1075 1.4156 1.0955 1.4126 1.4083 1.0939 1.0941 1.1081 1.1082 1.1004 1.1083 1.1003 1.1083 -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 = -0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 10 5 5 22 5 5 5 6 6 15 3 3 3 4 4 8 4 4 7 1 1 6 5 5 5 18 18 19 6 6 10 2 2 9 7 7 12 10 10 11 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 14 22 23 23 6 15 16 15 16 16 4 8 17 8 17 17 7 9 9 6 11 11 18 19 20 19 20 20 10 21 21 9 12 12 12 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.43 117.261 114.5909 114.3568 112.3854 113.4642 107.7737 107.817 109.0962 110.8982 107.5834 108.1361 109.0075 112.633 112.1822 107.1821 107.7507 121.5517 120.1064 118.3364 115.9602 123.5065 120.5332 110.7468 109.7928 110.8723 108.6732 108.0677 108.6219 121.2453 117.9924 120.759 124.7353 115.5191 119.745 120.2885 120.9233 118.7881 119.8509 118.962 121.1865 111.5365 111.504 105.1562 109.4025 109.5499 109.599 111.4906 105.2554 111.4947 109.554 109.3846 109.5725 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 7 7 7 14 14 10 10 10 22 22 22 23 23 23 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 3 3 3 4 4 4 17 17 17 4 4 9 9 4 4 7 7 1 1 6 6 6 6 21 21 2 2 9 9 7 7 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 10 10 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 6 11 26 27 28 9 12 29 30 31 4 8 17 4 8 17 3 8 17 3 8 17 3 8 17 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 1 11 1 11 10 21 10 21 12 24 12 24 2 12 2 12 11 25 11 25 10 25 10 178.6519 -1.2577 61.8914 -60.7475 -179.4489 0.1005 179.8239 -61.5096 179.7906 61.0664 -57.5818 180.2076 60.6706 170.5883 48.3777 -71.1593 173.5569 -66.2005 51.8791 52.6485 172.8911 -69.0293 -63.2158 57.0268 175.1064 103.9044 -75.2342 -135.9346 44.9268 -17.615 163.2464 178.8991 58.8865 -61.142 59.1638 -60.8487 179.1228 -58.578 -178.5906 61.3809 0.8992 -179.1883 -179.9474 -0.0349 179.0173 -1.6303 -0.1487 179.2037 -179.8754 0.1627 0.2189 -179.7429 179.8617 0.1492 0.5271 -179.1854 -179.7012 0.0204 0.0369 179.7586 -0.219 -179.9343 179.7437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513220 0.000000 4.893078 6.640815 0.000000 2.856506 4.879073 2.454374 0.000000 3.978348 5.289616 1.465889 1.539594 0.000000 2.396728 3.646011 3.818217 1.509848 2.551827 0.000000 1.362417 4.150894 4.810658 2.510406 3.617186 1.386399 0.000000 3.945429 5.660567 2.428148 2.551943 1.528681 3.078587 3.729758 0.000000 3.665857 2.386890 4.427325 2.492401 3.089772 1.386737 2.416130 3.689517 0.000000 4.152236 1.360994 5.781861 3.777420 4.392867 2.401609 2.789899 4.722036 1.395003 0.000000 2.379049 3.658294 6.080408 3.789333 4.778562 2.401381 1.395079 4.753609 2.789769 2.415860 0.000000 3.654093 2.386419 6.489505 4.282745 5.093160 2.772975 2.416245 5.175805 2.416005 1.394684 1.394895 0.000000 1.426180 6.279578 6.252439 4.282369 5.353550 3.672454 2.378157 5.119108 4.792588 4.955940 2.692534 4.086929 0.000000 6.295962 1.426842 6.346156 4.989777 5.140240 4.095412 4.965661 5.716792 2.708744 2.378209 4.793119 3.670614 7.262651 0.000000 3.576288 5.039348 2.686632 1.099145 2.172157 2.117796 3.188324 3.495092 2.764501 4.074888 4.373477 4.727206 4.967586 4.977786 0.000000 2.388889 5.772036 2.669734 1.097205 2.164492 2.163984 2.609530 2.819716 3.409919 4.563765 4.001339 4.797841 3.758471 6.017163 1.745983 0.000000 4.716329 4.753563 2.078334 2.178525 1.095868 2.816286 4.071648 2.143550 2.827278 4.101759 5.040701 5.052798 6.085421 4.364338 2.513938 3.075260 0.000000 3.760122 4.919458 3.392373 2.850424 2.180618 2.798871 3.305081 1.094771 3.220880 4.006000 4.074062 4.377148 4.815683 5.137129 3.847213 3.252161 2.486119 0.000000 3.560385 6.392593 2.732463 2.797083 2.182577 3.411527 3.731329 1.095971 4.327244 5.313358 4.840535 5.530291 4.612813 6.601271 3.797830 2.622622 3.069200 1.772085 0.000000 5.021801 6.294728 2.657617 3.505059 2.177116 4.091546 4.799406 1.096114 4.510039 5.512155 5.751373 6.062312 6.148544 6.190378 4.328540 3.800288 2.494897 1.760861 1.771848 0.000000 4.515909 2.677336 4.082780 2.641175 2.887775 2.120612 3.378043 3.757595 1.083893 2.182182 3.872589 3.416458 5.745845 2.390706 2.660167 3.708902 2.296388 3.473050 4.561549 4.404683 0.000000 5.308156 6.719210 1.019201 2.651817 2.046821 4.055099 5.155090 3.323730 4.544811 5.938007 6.417118 6.746889 6.703365 6.301651 2.446829 2.965956 2.360923 4.184188 3.676383 3.590739 4.058456 0.000000 5.732542 7.089849 1.019232 3.347271 2.048278 4.582391 5.600534 2.625220 5.031391 6.345824 6.805933 7.125359 7.062882 6.676012 3.612272 3.624026 2.343747 3.612035 3.049599 2.414704 4.581382 1.631704 0.000000 2.685070 4.492616 6.965155 4.701182 5.709291 3.411335 2.195463 5.539833 3.872220 3.368911 1.084484 2.107549 2.388765 5.733109 5.307393 4.735863 6.053422 4.844628 5.476062 6.530963 4.955632 7.344641 7.699750 0.000000 4.528114 2.633660 7.556885 5.369480 6.144608 3.859702 3.399266 6.145589 3.402623 2.157300 2.151829 1.086735 4.703297 4.051149 5.791905 5.864257 6.053147 5.271958 6.495619 6.985269 4.324390 7.818098 8.163688 2.407218 0.000000 2.094243 6.266459 6.654193 4.788610 5.646146 4.031697 2.720691 5.142883 5.011442 5.002272 2.704096 4.015324 1.095370 7.329085 5.605512 4.377675 6.321575 4.671144 4.656039 6.097116 6.004326 7.216741 7.363771 2.210265 4.497551 0.000000 2.094413 6.266697 6.951479 4.788695 6.027385 4.031654 2.720527 5.975420 5.011597 5.002593 2.704167 4.015672 1.095342 7.329321 5.297785 4.350386 6.673850 5.631953 5.566218 7.036941 5.999301 7.282718 7.816993 2.210416 4.498001 1.820846 0.000000 2.037293 7.311880 6.445860 4.737744 5.756535 4.433005 3.272818 5.483744 5.668021 5.970691 3.773095 5.167725 1.095089 8.230251 5.402892 3.992771 6.613544 5.351479 4.790055 6.468203 6.550101 6.916864 7.256921 3.465688 5.798162 1.758716 1.758834 0.000000 6.290834 2.093881 6.111651 4.750038 5.045472 4.031218 5.017268 5.890989 2.722422 2.721010 5.016248 4.034671 7.338125 1.095283 4.503493 5.783240 4.283716 5.478944 6.742600 6.419840 2.210631 5.900794 6.518337 5.995960 4.530089 7.564182 7.341599 8.256203 0.000000 7.324239 2.038542 7.353020 6.082052 6.177419 5.174440 5.977574 6.707973 3.788693 3.272838 5.664425 4.424511 8.223683 1.094987 6.040771 7.112100 5.344932 6.090904 7.620910 7.104978 3.468594 7.285334 7.619104 6.529291 4.582042 8.238945 8.240233 9.220514 1.759818 0.000000 6.284590 2.094206 5.762588 4.741651 4.574701 4.024195 5.011612 5.037028 2.715454 2.717483 5.012497 4.032289 7.332903 1.095330 4.853391 5.795702 3.702414 4.478890 6.005773 5.366022 2.215908 5.810414 5.958933 5.992880 4.529577 7.337229 7.559351 8.250468 1.819680 1.759819 0.000000 0.7059694 0.5568856 0.3397781 -9.94305 -9.94203 -9.91727 -9.89792 -9.89222 -9.89017 -9.88810 -9.87910 -9.86566 -0.98353 -0.98274 -0.81072 -0.77989 -0.71026 -0.68493 -0.65858 -0.65706 -0.62187 -0.60138 -0.55337 -0.52365 -0.50604 -0.48093 -0.46591 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13218 0.85950 0.93666 0.87919 1.17550 0.99711 1.30708 0.35859 0.13678 0.45849 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0.98071 0.72550 0.96100 0.23304 0.06951 0.17862 0.51689 0.28669 0.51093 0.21552 0.52905 0.27140 0.51345 0.26034 0.51098 0.25007 0.51621 0.28646 0.52060 0.22303 0.51264 0.23872 0.51178 0.23590 0.52040 0.23208 0.51627 0.23667 0.51690 0.26261 0.51686 0.26279 0.51688 0.23483 0.51737 0.26236 0.51681 0.23402 0.51730 0.26247 0.6372 1.1733 -0.0479 1.3360 -95.9717 -59.7933 -85.5543 0.2210 -1.5302 -3.7092 -15.5319 20.6464 -5.1145 0.2210 -1.5302 -3.7092 44.4363 -20.4745 -8.9489 -1.8683 10.5035 1.9888 -0.9503 2.1498 -1.2997 -2.5322 -2498.0161 -1519.9338 -300.0706 23.9881 -18.5874 14.8838 -11.2030 16.7926 -2.2522 -524.0824 -420.8839 -342.4427 -10.9967 5.9371 -10.9066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646412 0.000000 4.760265 6.899396 0.000000 2.836416 5.048145 2.460603 0.000000 3.748981 5.620264 1.478779 1.559509 0.000000 2.404115 3.787337 3.834017 1.519403 2.574417 0.000000 1.412720 4.234205 4.818503 2.568115 3.559837 1.422769 0.000000 3.490205 6.188372 2.458572 2.572953 1.540687 3.148757 3.590261 0.000000 3.701480 2.503401 4.543895 2.544783 3.283870 1.416892 2.438350 4.033254 0.000000 4.238003 1.410133 5.903882 3.854965 4.565972 2.468222 2.826778 5.050558 1.415560 0.000000 2.493869 3.691167 6.118527 3.868572 4.768509 2.466995 1.418268 4.704618 2.815944 2.441187 0.000000 3.767026 2.387535 6.576336 4.370615 5.179208 2.851410 2.451468 5.331687 2.446126 1.412623 1.408338 0.000000 1.461436 6.477653 6.114487 4.297191 5.132334 3.738185 2.456369 4.621530 4.894247 5.119736 2.871295 4.279475 0.000000 6.496087 1.461603 6.744781 5.246009 5.645490 4.306181 5.126705 6.463442 2.889380 2.452116 4.892163 3.721852 7.519805 0.000000 3.737062 5.133413 2.617843 1.110060 2.172830 2.155086 3.361471 3.506624 2.739939 4.112027 4.548335 4.848110 5.174809 5.093399 0.000000 2.390130 5.914269 2.702333 1.102146 2.167631 2.172097 2.685207 2.765778 3.444009 4.628899 4.093412 4.884521 3.769459 6.241767 1.784980 0.000000 4.417073 5.000904 2.171578 2.172158 1.119952 2.733668 3.888852 2.163361 2.933558 4.154531 4.876964 4.986001 5.790803 4.851431 2.534173 3.073303 0.000000 3.106714 5.534334 3.424602 2.823953 2.189899 2.822014 3.001525 1.103414 3.616448 4.386627 3.894819 4.502647 4.113349 5.998721 3.850870 3.113153 2.494275 0.000000 3.191810 6.941444 2.697068 2.823002 2.178088 3.546424 3.722923 1.103878 4.681543 5.696346 4.938494 5.801544 4.188373 7.314791 3.783301 2.562708 3.085583 1.793327 0.000000 4.554642 6.828092 2.733239 3.537777 2.194605 4.139817 4.628843 1.107546 4.837974 5.816076 5.644551 6.167794 5.595842 6.984990 4.346681 3.787980 2.516893 1.789473 1.796109 0.000000 4.562140 2.787802 4.278042 2.715669 3.219055 2.159787 3.423385 4.270055 1.095473 2.188612 3.911265 3.444417 5.853578 2.579708 2.562045 3.757972 2.639910 4.067587 5.016589 4.938134 0.000000 5.303649 6.937526 1.025205 2.701900 2.121227 4.103554 5.243325 3.391376 4.638363 6.045313 6.521779 6.860127 6.709178 6.618891 2.413469 3.043237 2.540132 4.264747 3.657969 3.693126 4.184277 0.000000 5.483001 7.562757 1.024700 3.390346 2.118177 4.660882 5.585636 2.638592 5.310072 6.621166 6.845583 7.291743 6.767377 7.359265 3.617231 3.609266 2.599359 3.682877 2.907199 2.483612 5.013307 1.703294 0.000000 2.770668 4.546702 6.955989 4.756963 5.636484 3.462664 2.191517 5.368248 3.909768 3.424905 1.093928 2.159614 2.550745 5.845932 5.492169 4.800991 5.834352 4.512054 5.457356 6.290187 5.005114 7.424090 7.652496 0.000000 4.672558 2.569325 7.648614 5.464423 6.235382 3.945327 3.450417 6.315637 3.431380 2.165462 2.185436 1.094063 4.944422 4.026929 5.917690 5.962836 5.983374 5.418627 6.792771 7.100214 4.341933 7.932441 8.338782 2.501780 0.000000 2.133693 6.464599 6.543573 4.832764 5.440006 4.116959 2.786073 4.696666 5.129560 5.172647 2.856810 4.199597 1.108103 7.589867 5.799570 4.461668 5.983647 3.996882 4.373084 5.555511 6.132982 7.227531 7.093506 2.337738 4.730663 0.000000 2.133333 6.448625 6.859990 4.817670 5.868724 4.097842 2.777465 5.551525 5.108882 5.158285 2.857106 4.194842 1.108156 7.567879 5.548195 4.327795 6.466500 5.022312 5.178119 6.568666 6.104843 7.343200 7.598326 2.352737 4.729977 1.808800 0.000000 2.046331 7.489212 6.197564 4.684164 5.426868 4.450159 3.335152 4.824964 5.727146 6.107007 3.946008 5.350438 1.100360 8.459748 5.553157 3.940654 6.235557 4.509190 4.156442 5.746911 6.608088 6.829631 6.794613 3.644115 6.042552 1.804083 1.804673 0.000000 6.483781 2.133416 6.518969 4.997006 5.568977 4.226337 5.177641 6.593134 2.877837 2.778367 5.121346 4.091496 7.585170 1.108288 4.629386 5.965794 4.865081 6.268290 7.369458 7.188388 2.372580 6.247045 7.218824 6.115277 4.523661 7.813399 7.576507 8.470489 0.000000 7.502541 2.047741 7.795174 6.346248 6.709855 5.376676 6.111007 7.489346 3.963497 3.332427 5.720660 4.435180 8.451726 1.100298 6.175301 7.338530 5.870392 6.984321 8.366261 7.958326 3.673424 7.648050 8.372820 6.594440 4.501008 8.465392 8.444936 9.427232 1.804229 0.000000 6.482054 2.133474 6.151328 4.984316 5.082782 4.222286 5.175817 5.871018 2.873081 2.775275 5.121874 4.091231 7.591987 1.108296 4.892844 6.045074 4.157550 5.465344 6.813560 6.253502 2.374560 6.071169 6.651613 6.117936 4.525889 7.610705 7.798648 8.477260 1.808865 1.804442 0.000000 0.7570311 0.4918802 0.3229219 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6519 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.410511269072 -633.501544155614 -0.091032886542 -633.678979638416 -0.177435482802 -633.681944391870 -0.002964753454 -633.685154388677 -0.003209996807 -633.685661005766 -0.000506617089 -633.685679567882 -0.000018562115 -633.685682040836 -0.000002472955 -633.685684279523 -0.000002238687 -633.685684639160 -0.000000359637 -633.685684607061 0.000000032099 -633.685684668390 -0.000000061330 -633.685684671288 -0.000000002897 -633.685684671421 -0.000000000133 -633.685684671455 -0.000000000034 -633.685684671462 -0.000000000007 -633.685684671 16 6.315652276094e+02 -3.315293759413e+03 1.131484003928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 4160749568 MDV= 4044729768 LenX= 4044729768 LenY= 4044699051 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50692786e-01 4.61625069e-01 -1.88311894e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038224365 0.002200546 -0.009161634 0.037942142 -0.001128518 0.008816941 -0.010197012 0.001564841 -0.007242179 -0.001863938 -0.001282738 -0.002667781 -0.003111135 -0.006360871 0.005795634 -0.031988468 0.012501900 -0.008449596 0.023099675 -0.012988820 0.008234155 0.003447539 -0.002343988 0.003050889 -0.003388935 -0.002793177 -0.001333873 -0.012787286 0.003874140 -0.003566564 0.022298653 -0.000285037 0.005035686 0.010890498 -0.005206717 0.003765831 -0.012962519 -0.014814332 -0.000205345 0.012701537 0.013675698 0.000458822 -0.001055006 0.006467107 -0.006681821 -0.003233727 -0.002486353 0.003276648 0.017216013 0.004203277 0.002298775 0.006093635 -0.002276779 0.001695288 -0.004015050 -0.003517805 -0.002479601 -0.003422348 0.005666788 0.003666950 0.000488994 0.004792570 -0.000680458 -0.002283524 0.000191105 -0.013749304 -0.008437350 0.004376553 0.009031603 -0.003035811 -0.005202645 0.000174698 0.005731050 0.000508417 0.001152459 0.007152026 -0.002153189 0.006078068 0.008901873 -0.003495407 -0.001455638 -0.006388543 0.001195637 -0.001680287 -0.006916187 0.002413544 -0.006445156 0.006187108 -0.001076234 0.001609984 -0.008839539 0.003780488 0.001656807 0.038224365 0.009559026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.705329920390 -633.705393302751 -0.000063382362 -633.705388985863 0.000004316888 -633.705394964418 -0.000005978555 -633.705505058567 -0.000110094149 -633.705505495977 -0.000000437410 -633.705505382274 0.000000113703 -633.705505548634 -0.000000166360 -633.705505554474 -0.000000005840 -633.705505554580 -0.000000000106 -633.705505554640 -0.000000000060 -633.705505554625 0.000000000015 -633.705505555 12 6.305322542046e+02 -3.282207903990e+03 1.115717841353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 4160749568 MDV= 4044729768 LenX= 4044729768 LenY= 4044699051 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= 15225 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 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 -18.782798 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3.031105 2.741005 2.872732 2.985597 2.966021 3.034426 3.156399 5.364861 5.456169 57.408613 57.391802 57.391859 57.411740 57.409796 57.405583 57.379834 57.396962 57.396504 57.396763 57.385857 80.072815 105.842699 105.839422 6.305322542046D+02 PT1250.700S Fri Jun 2 23:53:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.241087 -0.240027 -0.538320 -0.580364 -0.105073 0.400322 0.148596 -0.704610 -0.551726 0.343007 -0.354920 -0.414074 -0.561989 -0.562438 0.196421 0.273551 0.199548 0.226207 0.238945 0.197330 0.256369 0.248641 0.252319 0.247519 0.247058 0.220490 0.220348 0.248290 0.220268 0.249171 0.220227 0.00000 -9.94544 -9.94543 -9.92102 -9.90703 -9.90172 -9.89822 -9.89693 -9.88268 -9.86786 -0.95781 -0.95698 -0.79409 -0.76945 -0.70267 -0.67658 -0.65408 -0.64562 -0.61609 -0.59702 -0.54659 -0.52003 -0.49956 -0.47130 -0.45596 -0.43873 -0.42749 -0.41117 -0.40665 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85937 0.94270 0.90697 1.12952 0.99901 1.30216 0.35583 0.17889 0.46721 1.13233 0.85937 0.94441 0.90399 1.12315 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0.18170 0.51317 0.29787 0.50862 0.22877 0.51820 0.28536 0.51024 0.26289 0.50782 0.26041 0.51172 0.29411 0.51584 0.24023 0.50406 0.23701 0.50275 0.23014 0.51603 0.24654 0.51193 0.24124 0.51203 0.27112 0.51172 0.26951 0.51329 0.24437 0.51208 0.27041 0.51328 0.24421 0.51211 0.27071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.273980 -0.272245 -0.596986 -0.557948 -0.059703 0.393428 0.145565 -0.692605 -0.527569 0.321365 -0.334004 -0.379245 -0.539517 -0.536762 0.188963 0.262604 0.196438 0.226869 0.231769 0.194168 0.243929 0.258929 0.267110 0.237436 0.246829 0.216853 0.218773 0.242339 0.217510 0.242504 0.217182 0.00000 2.70871708e-02 3.88190709e-01 1.05475577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0688 0.9867 0.2681 1.0248 -90.7960 -61.5705 -86.4006 1.2384 -3.1027 -4.6027 -11.2069 18.0185 -6.8116 1.2384 -3.1027 -4.6027 17.8275 -28.1758 -7.8028 -1.6925 18.0565 6.9811 -1.5921 -0.3351 -2.0785 -6.4708 -2657.0756 -1465.7177 -304.4029 -45.0227 -11.0033 -15.8830 21.3872 49.0398 48.3529 -531.9496 -479.0959 -323.7591 9.9427 14.0421 -29.5500 0 -633.7055056 5.192E-9 5.316E-5 -8.3320808,13.3963259,-5.0642451,0.9207273,-2.3067929,-3.4220126 C01 [X(C11H17N1O2)] 0.0270872 0.3881907 0.1054756 @ 0.000014568 0.000022224 0.000079706 -0.000032863 0.000020616 -0.000006743 -0.000179250 -0.000063686 -0.000129372 0.000008547 -0.000038239 0.000008298 0.000176828 -0.000039753 0.000091705 -0.000035939 0.000196580 -0.000076015 0.000052922 -0.000140412 0.000008609 -0.000021626 0.000041881 -0.000005710 -0.000032565 -0.000124038 0.000031258 -0.000013430 0.000038553 -0.000017593 0.000057759 0.000057024 0.000002943 -0.000034140 -0.000018589 -0.000003481 -0.000114253 0.000020465 -0.000070670 0.000087982 -0.000066302 0.000024865 -0.000003550 -0.000003122 0.000017077 0.000013554 -0.000001637 0.000026963 0.000010468 0.000010232 -0.000021696 -0.000001078 0.000008601 -0.000010627 -0.000004086 -0.000027506 -0.000007227 0.000010206 -0.000012551 -0.000009641 0.000027355 0.000033304 0.000001731 0.000051444 0.000058452 0.000036677 0.000009214 0.000005566 0.000054356 -0.000042408 0.000004914 -0.000010009 0.000002508 0.000009190 -0.000010125 0.000036191 -0.000018839 0.000009477 0.000040382 -0.000013177 0.000022765 0.000031157 0.000016004 -0.000006097 -0.000049017 0.000020842 -0.000008256 -0.000025461 -0.000012656 -0.000004202 -0.000041418 0.000016060 -0.000018966 178.12319999999994 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000062787 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22676.inp" -scrdir="/scratch/" chk=000062787-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 000062787 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000086 0.120315 0.031066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.2523146133 174 404 174 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646411 0.000000 4.760265 6.899395 0.000000 2.836416 5.048145 2.460603 0.000000 3.748981 5.620264 1.478779 1.559509 0.000000 2.404115 3.787336 3.834017 1.519403 2.574418 0.000000 1.412720 4.234205 4.818503 2.568115 3.559837 1.422769 0.000000 3.490205 6.188371 2.458572 2.572953 1.540687 3.148756 3.590261 0.000000 3.701480 2.503401 4.543894 2.544783 3.283870 1.416892 2.438351 4.033253 0.000000 4.238002 1.410133 5.903882 3.854965 4.565973 2.468222 2.826778 5.050558 1.415562 0.000000 2.493869 3.691167 6.118527 3.868572 4.768510 2.466995 1.418268 4.704618 2.815945 2.441187 0.000000 3.767026 2.387534 6.576336 4.370614 5.179209 2.851409 2.451468 5.331687 2.446126 1.412622 1.408338 0.000000 1.461436 6.477653 6.114487 4.297191 5.132334 3.738185 2.456369 4.621531 4.894247 5.119736 2.871295 4.279476 0.000000 6.496086 1.461604 6.744780 5.246009 5.645490 4.306180 5.126705 6.463442 2.889380 2.452116 4.892163 3.721852 7.519805 0.000000 3.737061 5.133412 2.617843 1.110059 2.172830 2.155086 3.361471 3.506624 2.739938 4.112027 4.548334 4.848109 5.174809 5.093399 0.000000 2.390130 5.914269 2.702333 1.102147 2.167631 2.172098 2.685207 2.765778 3.444009 4.628900 4.093412 4.884521 3.769460 6.241767 1.784980 0.000000 4.417074 5.000904 2.171577 2.172158 1.119952 2.733668 3.888853 2.163361 2.933558 4.154531 4.876965 4.986001 5.790803 4.851431 2.534173 3.073303 0.000000 3.106715 5.534334 3.424602 2.823954 2.189900 2.822014 3.001525 1.103414 3.616448 4.386627 3.894819 4.502647 4.113350 5.998721 3.850870 3.113153 2.494275 0.000000 3.191811 6.941443 2.697068 2.823002 2.178087 3.546424 3.722923 1.103878 4.681543 5.696345 4.938494 5.801544 4.188373 7.314790 3.783300 2.562708 3.085582 1.793327 0.000000 4.554643 6.828093 2.733239 3.537778 2.194606 4.139818 4.628844 1.107546 4.837974 5.816077 5.644551 6.167794 5.595842 6.984990 4.346682 3.787980 2.516894 1.789473 1.796108 0.000000 4.562140 2.787802 4.278041 2.715668 3.219054 2.159786 3.423385 4.270055 1.095473 2.188614 3.911266 3.444417 5.853578 2.579708 2.562045 3.757972 2.639910 4.067588 5.016588 4.938134 0.000000 5.303649 6.937526 1.025206 2.701900 2.121227 4.103555 5.243325 3.391376 4.638362 6.045313 6.521779 6.860127 6.709179 6.618890 2.413469 3.043237 2.540131 4.264748 3.657969 3.693127 4.184276 0.000000 5.483001 7.562757 1.024700 3.390346 2.118177 4.660882 5.585636 2.638592 5.310071 6.621166 6.845584 7.291742 6.767377 7.359265 3.617231 3.609266 2.599359 3.682877 2.907199 2.483612 5.013306 1.703295 0.000000 2.770668 4.546702 6.955989 4.756963 5.636484 3.462664 2.191517 5.368248 3.909768 3.424905 1.093928 2.159615 2.550745 5.845932 5.492168 4.800991 5.834352 4.512055 5.457356 6.290187 5.005114 7.424091 7.652496 0.000000 4.672558 2.569324 7.648613 5.464422 6.235381 3.945327 3.450416 6.315636 3.431380 2.165461 2.185435 1.094062 4.944421 4.026929 5.917689 5.962835 5.983374 5.418627 6.792770 7.100214 4.341933 7.932440 8.338781 2.501780 0.000000 2.133693 6.464599 6.543573 4.832764 5.440006 4.116959 2.786073 4.696665 5.129560 5.172646 2.856810 4.199597 1.108102 7.589867 5.799569 4.461668 5.983646 3.996882 4.373083 5.555510 6.132982 7.227531 7.093505 2.337738 4.730663 0.000000 2.133333 6.448624 6.859989 4.817670 5.868724 4.097842 2.777465 5.551525 5.108882 5.158285 2.857106 4.194842 1.108156 7.567879 5.548195 4.327795 6.466500 5.022313 5.178119 6.568666 6.104843 7.343200 7.598326 2.352738 4.729977 1.808801 0.000000 2.046331 7.489211 6.197564 4.684164 5.426868 4.450160 3.335152 4.824964 5.727146 6.107006 3.946008 5.350438 1.100360 8.459747 5.553157 3.940654 6.235557 4.509191 4.156443 5.746911 6.608088 6.829631 6.794613 3.644115 6.042552 1.804083 1.804672 0.000000 6.483780 2.133417 6.518968 4.997006 5.568976 4.226336 5.177641 6.593133 2.877837 2.778367 5.121346 4.091496 7.585170 1.108287 4.629386 5.965794 4.865081 6.268290 7.369457 7.188388 2.372580 6.247045 7.218824 6.115277 4.523660 7.813398 7.576507 8.470488 0.000000 7.502541 2.047741 7.795173 6.346247 6.709855 5.376676 6.111007 7.489346 3.963497 3.332427 5.720660 4.435179 8.451726 1.100297 6.175301 7.338530 5.870392 6.984321 8.366260 7.958327 3.673424 7.648050 8.372819 6.594440 4.501008 8.465392 8.444935 9.427232 1.804228 0.000000 6.482054 2.133474 6.151327 4.984316 5.082782 4.222286 5.175817 5.871018 2.873081 2.775276 5.121874 4.091231 7.591987 1.108296 4.892844 6.045075 4.157550 5.465344 6.813559 6.253502 2.374561 6.071169 6.651613 6.117937 4.525889 7.610705 7.798648 8.477260 1.808865 1.804442 0.000000 C11H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,13,12,11,4,9,5,6,10,7,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:31OONCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s5;s6;s2s9;s7;s10s11;s1;s2;s4;s4;s5;s8;s8;s8;s9;s3;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7570310 0.4918802 0.3229219 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= 7021 NPrTT= 35325 LenC2= 6519 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.448696811838 -633.530861610401 -0.082164798563 -633.698574992637 -0.167713382235 -633.701918889354 -0.003343896717 -633.705162724891 -0.003243835537 -633.705557577511 -0.000394852619 -633.705572396954 -0.000014819443 -633.705576282781 -0.000003885827 -633.705574981348 0.000001301433 -633.705575248149 -0.000000266801 -633.705575200476 0.000000047674 -633.705575266639 -0.000000066163 -633.705575269491 -0.000000002852 -633.705575269593 -0.000000000102 -633.705575269637 -0.000000000044 -633.705575269614 0.000000000023 -633.705575270 16 6.305317491828e+02 -3.282207000678e+03 1.115717361613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596609. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.89D+02 7.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 1.18D+02 2.00D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 5.35D-01 6.50D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 1.84D-04 9.74D-04. 49 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 2.47D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 2.09D-12 2.00D-07. 1 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 7.45D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.790 8.097 152.279 -6.668 8.406 89.516 294.227 13.383 263.139 -27.525 23.906 144.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1483.500S Fri Jun 2 23:59:51 2017 -18.78280 -18.78257 -13.96208 -9.95189 -9.95085 -9.94544 -9.94543 -9.92104 -9.90705 -9.90173 -9.89824 -9.89694 -9.88269 -9.86787 -0.95781 -0.95698 -0.79409 -0.76946 -0.70268 -0.67658 -0.65409 -0.64562 -0.61610 -0.59703 -0.54660 -0.52003 -0.49957 -0.47131 -0.45596 -0.43873 -0.42750 -0.41117 -0.40665 -0.40463 -0.39738 -0.38477 -0.38158 -0.36435 -0.35489 -0.34075 -0.33330 -0.32504 -0.31573 -0.30706 -0.29586 -0.28700 -0.28474 -0.27806 -0.26407 -0.23549 -0.21496 -0.16899 -0.16401 -0.03287 -0.00765 0.04572 0.05167 0.07567 0.09142 0.09463 0.10084 0.10807 0.12264 0.12807 0.13191 0.14106 0.14592 0.15420 0.17007 0.17221 0.17248 0.17395 0.17757 0.18336 0.18920 0.19330 0.19888 0.20991 0.22186 0.22588 0.22980 0.23740 0.23966 0.24850 0.27349 0.28270 0.28943 0.29504 0.30160 0.30407 0.30947 0.31733 0.32335 0.34512 0.35774 0.36526 0.36724 0.37631 0.38801 0.39664 0.40146 0.40347 0.41025 0.43251 0.44542 0.44989 0.45636 0.47323 0.48146 0.50480 0.51183 0.52464 0.54369 0.54792 0.57325 0.59565 0.61225 0.63125 0.64786 0.66364 0.69032 0.72013 0.74124 0.78647 0.79050 0.80170 0.81662 0.85013 0.86068 0.88471 0.91056 0.93507 0.95051 0.96087 0.98021 1.00047 1.02268 1.02755 1.04972 1.05240 1.05646 1.05865 1.08192 1.09092 1.10483 1.12680 1.12950 1.14419 1.14836 1.19855 1.22471 1.24857 1.27123 1.31302 1.35570 1.39723 1.46333 1.51631 1.77955 1.83392 22.31326 22.51701 22.51866 22.54547 22.56679 22.59670 22.65776 22.67834 22.69551 22.72952 22.80428 31.48943 41.56180 41.58591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.273947 -0.272212 -0.596908 -0.557980 -0.059791 0.393460 0.145384 -0.692632 -0.527553 0.321183 -0.333888 -0.379186 -0.539505 -0.536758 0.188988 0.262643 0.196461 0.226891 0.231793 0.194190 0.243914 0.258919 0.267101 0.237446 0.246817 0.216834 0.218769 0.242354 0.217510 0.242520 0.217182 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 N C C C C C C C C C C C -0.273947 -0.272212 -0.070888 -0.106350 0.136670 0.393460 0.145384 -0.039758 -0.283638 0.321183 -0.096442 -0.132369 0.138453 0.140454 0.00000 -8.29179735e-02 -3.70920406e-01 1.34890473e-01 1.66789721e+02 8.09748174e+00 1.52278556e+02 -6.66818828e+00 8.40555620e+00 8.95161643e+01 -4.8060 0.0003 0.0003 0.0004 7.7882 12.0953 34.9963 51.9696 63.4380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8523 51.8410 63.4364 80.2765 105.9263 146.5663 179.6628 205.6842 218.2042 225.1831 252.1728 257.0922 267.1928 312.2637 325.0849 373.0940 389.6482 428.6137 439.2353 450.9997 469.8035 545.4409 566.4429 590.1821 622.9569 674.4939 720.6013 757.3629 803.3171 830.2585 867.7491 889.7145 918.9671 925.2676 960.6632 990.2736 997.7946 1008.3803 1056.7467 1112.8596 1113.2898 1113.6982 1133.5168 1148.1373 1158.1833 1178.3985 1196.1470 1219.2942 1224.9176 1252.1543 1281.8070 1293.3409 1340.2033 1367.7673 1382.5350 1384.1969 1414.0837 1438.3861 1442.0651 1460.8536 1465.5642 1467.1424 1468.3894 1471.8240 1475.3095 1475.7600 1497.3217 1595.8602 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