Gaussian 09 GINC-KIMIK2024 CBGUSER 000138511 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16707.inp" -scrdir="/scratch/" chk=000138511.chk nprocshared=4 mem=7GB #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 000138511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 3 4 6 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4407 1.4372 1.2241 1.525 1.5278 1.5319 1.5075 1.5223 1.5205 1.49 1.0946 1.0923 1.096 1.0961 1.0948 1.0958 1.0951 1.0944 1.0956 1.0951 1.0964 1.0956 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 5 7 1 1 1 6 6 9 3 3 3 6 6 11 2 2 4 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.026 107.0126 107.572 109.0196 111.4471 111.9443 109.6876 103.2093 108.1969 110.0879 110.6706 112.2342 112.0153 100.2853 112.4612 113.4247 107.7618 112.0526 110.3688 124.7014 123.9589 111.2664 110.8554 110.8646 111.5967 106.2552 108.5686 108.5138 110.7323 111.3648 111.6736 108.5498 106.4929 107.8341 110.8713 111.5924 110.9914 108.6919 106.6311 107.8785 110.7999 111.5777 111.4495 106.6407 108.6455 107.5319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 11 11 12 12 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 5 7 8 6 9 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 -23.9337 -143.8005 97.3212 9.896 127.2079 -110.0836 26.5179 -87.7193 146.1536 143.8668 29.6296 -96.4975 -92.8687 152.8941 26.767 -60.4655 57.2945 178.3827 -177.4752 -59.7152 61.373 57.9835 175.7436 -63.1682 54.4054 175.291 -64.0889 172.6043 -66.5101 54.11 -63.1434 57.7422 178.3623 -174.8207 8.1948 69.623 -107.3614 -56.3255 126.6901 60.573 -178.11 -57.7458 172.9754 -65.7076 54.6566 -60.9537 60.3634 -179.2725 -57.2758 61.3865 -178.3867 -171.6285 -52.9662 67.2607 63.1575 -178.1802 -57.9534 161.7711 -21.2179 -80.4629 96.5481 41.1445 -141.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3836 LenP2D= 13788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00338 0.00392 0.00456 0.00744 0.00883 0.02007 0.03499 0.04073 0.04947 0.05463 0.05579 0.05598 0.05637 0.05655 0.05673 0.05730 0.05822 0.05849 0.05968 0.07083 0.08416 0.08551 0.09640 0.09711 0.13892 0.14271 0.15488 0.15860 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16024 0.16062 0.16284 0.16713 0.18942 0.22207 0.24349 0.25138 0.28187 0.29392 0.29966 0.30135 0.30676 0.31126 0.32765 0.34094 0.34124 0.34158 0.34173 0.34178 0.34222 0.34225 0.34241 0.34273 0.34294 0.34337 0.34367 0.34731 0.35815 0.39143 0.93122 RFO step: Lambda=-5.58056338D-08. 1 2 3 0.00129519 0.00000181 0.00000000 0.00000195 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D60 D61 D62 D63 2.86328 2.80696 2.36613 2.92615 2.89961 2.91832 2.92359 2.91848 2.91911 2.89379 2.09475 2.08290 2.08640 2.08576 2.08867 2.08547 2.09031 2.08776 2.08601 2.08636 2.08580 2.08568 2.08449 2.08712 1.93236 1.81400 1.84043 1.90999 1.99292 1.95240 1.94439 1.82756 1.88236 1.94007 1.92283 1.94305 1.94374 1.82708 1.93493 1.99904 1.88053 1.93803 1.88129 2.17766 2.21181 1.89366 1.92067 1.92923 1.93477 1.88591 1.89237 1.89977 1.91525 1.93133 1.94955 1.89356 1.88897 1.88371 1.90647 1.92591 1.93711 1.90481 1.88695 1.90194 1.91009 1.94441 1.92089 1.88819 1.90513 1.89446 -0.44349 -2.54543 1.64448 0.22826 2.27602 -1.87174 0.46877 -1.55438 2.59537 2.46455 0.44139 -1.69204 -1.59012 2.66991 0.53648 -1.05368 1.02805 3.13623 -3.03382 -0.95209 1.15609 1.01675 3.09848 -1.07652 0.93558 3.02466 -1.15937 2.93623 -1.25788 0.84128 -1.09272 0.99636 3.09551 -3.06916 0.08265 1.19420 -1.93718 -0.97115 2.18066 1.06694 -3.12220 -1.01196 3.05202 -1.13713 0.97311 -1.06622 1.02782 3.13806 -1.10982 0.97748 3.07976 -3.14006 -1.05275 1.04952 0.98966 3.07696 -1.10395 2.80468 -0.34738 -1.41793 1.71319 0.63857 -2.51350 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 0.00005 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00012 -0.00017 0.00008 0.00011 -0.00003 0.00007 0.00020 0.00010 0.00011 0.00033 0.00005 0.00002 0.00003 0.00002 0.00002 0.00006 0.00003 0.00003 0.00004 0.00001 0.00004 0.00004 0.00003 0.00004 0.00006 -0.00002 -0.00006 0.00003 0.00005 -0.00001 0.00001 0.00007 -0.00007 0.00023 -0.00007 -0.00009 -0.00006 -0.00005 -0.00007 0.00006 0.00001 -0.00001 0.00005 0.00006 0.00005 -0.00013 -0.00005 0.00004 -0.00010 0.00006 0.00005 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00021 -0.00004 0.00016 0.00008 0.00003 -0.00002 0.00015 -0.00012 -0.00011 0.00000 -0.00002 0.00010 -0.00003 -0.00004 -0.00004 -0.00013 -0.00020 -0.00018 0.00013 0.00018 0.00013 0.00007 0.00011 0.00006 0.00011 0.00016 0.00011 0.00008 0.00015 0.00011 0.00012 0.00019 0.00015 0.00008 0.00016 0.00012 -0.00008 -0.00008 -0.00013 -0.00009 -0.00009 -0.00014 -0.00002 -0.00002 -0.00008 0.00038 0.00022 0.00046 0.00030 0.00065 0.00049 -0.00171 -0.00176 -0.00171 -0.00170 -0.00175 -0.00170 -0.00191 -0.00196 -0.00191 -0.00226 -0.00223 -0.00226 -0.00243 -0.00240 -0.00243 -0.00223 -0.00221 -0.00224 -0.00038 -0.00022 -0.00048 -0.00032 -0.00042 -0.00026 -0.00029 -0.00002 -0.00007 0.00000 0.00006 -0.00002 0.00002 0.00007 -0.00011 -0.00011 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00005 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00018 -0.00011 -0.00008 -0.00014 0.00012 -0.00005 0.00007 -0.00008 -0.00003 0.00000 0.00008 -0.00012 0.00005 0.00000 0.00014 -0.00007 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00006 0.00003 0.00004 -0.00004 0.00002 -0.00008 0.00000 -0.00010 0.00003 0.00006 0.00011 -0.00013 0.00007 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00017 -0.00006 0.00007 0.00003 0.00009 -0.00010 -0.00011 -0.00030 -0.00018 -0.00020 -0.00011 0.00033 0.00020 0.00015 0.00053 0.00040 0.00035 0.00051 0.00038 0.00033 -0.00015 -0.00013 -0.00013 -0.00026 -0.00025 -0.00024 -0.00011 -0.00009 -0.00008 0.00037 0.00036 0.00042 0.00027 0.00025 0.00031 0.00015 0.00013 0.00020 0.00049 0.00040 0.00045 0.00036 0.00036 0.00027 -0.00097 -0.00101 -0.00092 -0.00101 -0.00105 -0.00096 -0.00097 -0.00101 -0.00092 -0.00084 -0.00084 -0.00087 -0.00072 -0.00072 -0.00075 -0.00075 -0.00075 -0.00078 -0.00051 -0.00042 -0.00044 -0.00035 -0.00039 -0.00030 -0.00017 -0.00019 0.00001 0.00011 0.00004 0.00005 0.00022 0.00017 0.00000 0.00022 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00008 0.00001 0.00012 -0.00008 -0.00003 -0.00015 0.00014 0.00002 0.00000 0.00015 -0.00010 -0.00009 0.00002 -0.00017 -0.00001 0.00006 0.00016 -0.00008 0.00005 0.00005 0.00010 -0.00015 -0.00004 -0.00001 -0.00007 0.00010 0.00001 0.00002 -0.00004 -0.00004 -0.00011 0.00003 0.00008 0.00009 -0.00034 0.00003 0.00019 0.00008 0.00004 0.00000 0.00018 -0.00029 -0.00017 0.00008 0.00002 0.00019 -0.00012 -0.00015 -0.00034 -0.00030 -0.00041 -0.00029 0.00046 0.00038 0.00028 0.00059 0.00051 0.00041 0.00062 0.00054 0.00044 -0.00007 0.00002 -0.00002 -0.00014 -0.00005 -0.00008 -0.00002 0.00007 0.00003 0.00030 0.00028 0.00030 0.00017 0.00016 0.00017 0.00012 0.00011 0.00012 0.00086 0.00061 0.00090 0.00065 0.00100 0.00075 -0.00268 -0.00277 -0.00263 -0.00271 -0.00280 -0.00266 -0.00288 -0.00297 -0.00282 -0.00310 -0.00307 -0.00313 -0.00315 -0.00312 -0.00319 -0.00299 -0.00295 -0.00302 -0.00090 -0.00064 -0.00093 -0.00067 -0.00082 -0.00056 2.86311 2.80677 2.36613 2.92626 2.89965 2.91837 2.92381 2.91865 2.91911 2.89401 2.09478 2.08290 2.08639 2.08576 2.08870 2.08548 2.09031 2.08779 2.08601 2.08636 2.08580 2.08570 2.08450 2.08713 1.93243 1.81401 1.84055 1.90991 1.99290 1.95225 1.94453 1.82757 1.88236 1.94022 1.92274 1.94296 1.94377 1.82691 1.93492 1.99910 1.88069 1.93796 1.88134 2.17771 2.21191 1.89352 1.92063 1.92922 1.93470 1.88601 1.89238 1.89979 1.91520 1.93129 1.94944 1.89359 1.88905 1.88380 1.90613 1.92594 1.93729 1.90489 1.88699 1.90194 1.91028 1.94412 1.92072 1.88827 1.90514 1.89464 -0.44361 -2.54558 1.64414 0.22795 2.27561 -1.87203 0.46923 -1.55401 2.59565 2.46514 0.44190 -1.69162 -1.58950 2.67045 0.53693 -1.05375 1.02806 3.13622 -3.03396 -0.95214 1.15601 1.01673 3.09855 -1.07649 0.93588 3.02495 -1.15907 2.93640 -1.25772 0.84145 -1.09260 0.99647 3.09563 -3.06830 0.08326 1.19510 -1.93652 -0.97014 2.18141 1.06426 -3.12497 -1.01459 3.04931 -1.13993 0.97046 -1.06910 1.02485 3.13524 -1.11292 0.97442 3.07663 3.13997 -1.05588 1.04633 0.98667 3.07401 -1.10697 2.80378 -0.34803 -1.41886 1.71252 0.63775 -2.51406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.006061 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729721e-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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 3 4 6 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.5152 1.4854 1.2521 1.5485 1.5344 1.5443 1.5471 1.5444 1.5447 1.5313 1.1085 1.1022 1.1041 1.1037 1.1053 1.1036 1.1061 1.1048 1.1039 1.1041 1.1038 1.1037 1.1031 1.1045 -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 = 0.0001|-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 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 3 1 1 1 5 5 7 1 1 1 6 6 9 3 3 3 6 6 11 2 2 4 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.7159 103.9345 105.449 109.4341 114.1861 111.8643 111.4054 104.7114 107.8512 111.158 110.1703 111.3285 111.3682 104.6842 110.8634 114.5365 107.7467 111.0411 107.7903 124.7709 126.7272 108.499 110.0461 110.5367 110.8539 108.0546 108.425 108.849 109.7357 110.6571 111.7008 108.4929 108.2303 107.9286 109.2327 110.3466 110.988 109.1373 108.114 108.9731 109.4403 111.4065 110.0587 108.1854 109.1558 108.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 11 11 12 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 5 7 8 6 9 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 -25.4102 -145.8424 94.2217 13.0781 130.4064 -107.2427 26.8586 -89.0596 148.704 141.2081 25.2899 -96.9465 -91.1072 152.9746 30.7382 -60.3714 58.9029 179.6928 -173.8249 -54.5506 66.2393 58.2558 177.53 -61.68 53.6049 173.3004 -66.427 168.2335 -72.071 48.2016 -62.6082 57.0873 177.3599 -175.8499 4.7354 68.4226 -110.9921 -55.6427 124.9427 61.1313 -178.889 -57.981 174.8676 -65.1527 55.7554 -61.0901 58.8896 179.7976 -63.5881 56.0057 176.457 180.0878 -60.3183 60.133 56.7032 176.2971 -63.2517 160.6963 -19.9037 -81.2417 98.1584 36.5872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491431 0.000000 1.440672 3.487075 0.000000 1.437193 2.423235 2.372094 0.000000 2.384721 2.399194 1.525029 2.474302 0.000000 2.308314 1.224078 2.314579 1.507520 1.490008 0.000000 2.395528 4.768759 1.527757 3.594289 2.522608 3.613827 0.000000 2.420862 4.142632 1.531865 3.228292 2.533452 3.156429 2.501503 0.000000 2.397769 3.091979 3.486262 1.522280 3.438131 2.492009 4.322089 4.614242 0.000000 2.424534 3.024847 3.361300 1.520455 3.622942 2.513771 4.714338 3.605488 2.522770 0.000000 2.898657 2.838185 2.190752 3.002427 1.094599 2.100798 2.608412 3.453947 3.517752 4.367300 0.000000 3.296072 2.680326 2.200747 3.350027 1.092302 2.152995 3.112687 2.624901 4.433770 4.242222 1.795432 0.000000 2.661702 5.593056 2.174302 4.054331 3.478083 4.389984 1.096033 2.736318 4.761463 4.976759 3.664337 4.057183 0.000000 2.636715 4.854283 2.174469 3.675859 2.779727 3.744564 1.096102 3.464259 4.013713 4.996308 2.455338 3.556037 1.753650 0.000000 3.363608 5.195678 2.182615 4.443106 2.803253 4.152898 1.094776 2.788874 5.245092 5.537861 2.821806 3.043553 1.778770 1.778213 0.000000 2.643708 5.026208 2.176210 3.675433 3.482109 3.982363 2.777436 1.095811 4.978507 3.856623 4.316453 3.700850 2.559643 3.761003 3.189120 0.000000 3.380129 4.664082 2.183585 4.165347 2.853866 3.792562 2.742935 1.095074 5.520511 4.614868 3.680089 2.576776 3.057676 3.774267 2.580485 1.778622 0.000000 2.732290 3.711081 2.186892 3.078167 2.761933 2.938365 3.469011 1.094362 4.585769 3.072902 3.826136 2.724886 3.758500 4.325901 3.787832 1.754803 1.769426 0.000000 2.667397 4.120595 3.990018 2.169354 4.282656 3.446809 4.665878 5.028834 1.095613 2.792282 4.387075 5.305660 4.870966 4.342995 5.689723 5.165984 6.013209 5.057037 0.000000 3.363949 2.960876 4.345605 2.177959 4.014873 2.807755 5.295841 5.385773 1.095093 2.798285 4.080689 4.897668 5.807811 4.984809 6.151408 5.834060 6.265609 5.186299 1.780061 0.000000 2.647266 3.361288 3.468859 2.171458 3.283565 2.712119 3.988321 4.832316 1.096405 3.477868 3.025260 4.331587 4.535679 3.438651 4.851669 5.262525 5.613848 4.999253 1.757862 1.771593 0.000000 2.674160 4.073428 3.855016 2.166816 4.425255 3.460353 5.021800 4.054803 2.808269 1.095567 5.109601 5.125764 5.062870 5.279169 5.946661 4.015507 5.131207 3.653247 2.632771 3.194390 3.803263 0.000000 2.716999 3.229226 3.273895 2.175775 3.611266 2.736708 4.715495 3.052949 3.481028 1.094581 4.544267 3.988045 4.950945 5.218933 5.404306 3.312679 3.996445 2.289496 3.803960 3.796895 4.323458 1.756473 0.000000 3.382546 2.910740 4.253202 2.174637 4.198312 2.844923 5.639684 4.532830 2.777062 1.095179 4.872899 4.743102 5.995230 5.837441 6.424381 4.883250 5.472868 3.876865 3.137860 2.605292 3.790103 1.779576 1.766281 0.000000 1.9449689 1.1305993 1.0380222 -9.90599 -9.88813 -9.88573 -9.88477 -9.88260 -0.98489 -0.96242 -0.75150 -0.72055 -0.67010 -0.63655 -0.62684 -0.56869 -0.53171 -0.48067 -0.44724 -0.43128 -0.41283 -0.39757 -0.38807 -0.38271 -0.36874 -0.36732 -0.34790 -0.33883 -0.33703 -0.32771 -0.32329 -0.31805 -0.30422 -0.30005 -0.28467 -0.20647 -0.20038 -0.06978 0.06462 0.08237 0.09613 0.10324 0.11659 0.12317 0.12422 0.12886 0.13854 0.14389 0.15283 0.15458 0.16720 0.17287 0.18588 0.19003 0.19649 0.20216 0.20983 0.21527 0.22267 0.23098 0.23659 0.24676 0.27668 0.28913 0.30418 0.30742 0.32248 0.32406 0.34479 0.36122 0.36329 0.37436 0.39640 0.40376 0.41121 0.42794 0.44699 0.45380 0.46392 0.46867 0.50629 0.51250 0.53985 0.56279 0.60823 0.64400 0.69399 0.78848 0.80474 0.83050 0.86048 0.89031 0.90153 0.93511 0.94809 0.98080 0.98490 0.99518 1.06265 1.07089 1.07854 1.09159 1.10388 1.12553 1.14938 1.15306 1.16378 1.18953 1.20077 1.23963 1.26441 1.29847 1.33660 1.39557 1.71231 1.81224 22.40740 22.51472 22.56847 22.62991 22.64005 22.65551 22.66731 22.67779 41.55067 41.59936 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 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 -18.76281 -18.75692 -9.98817 -9.96173 -9.96087 -9.90599 -9.88813 -9.88573 -9.88477 -9.88260 -0.98489 -0.96242 -0.75150 -0.72055 -0.67010 -0.63655 -0.62684 -0.56869 -0.53171 -0.48067 -0.44724 -0.43128 -0.41283 -0.39757 -0.38807 -0.38271 -0.36874 -0.36732 -0.34790 -0.33883 -0.33703 -0.32771 -0.32329 -0.31805 -0.30422 -0.30005 -0.28467 -0.20647 -0.20038 -0.06978 0.06462 0.08237 0.09613 0.10324 0.11659 0.12317 0.12422 0.12886 0.13854 0.14389 0.15283 0.15458 0.16720 0.17287 0.18588 0.19003 0.19649 0.20216 0.20983 0.21527 0.22267 0.23098 0.23659 0.24676 0.27668 0.28913 0.30418 0.30742 0.32248 0.32406 0.34479 0.36122 0.36329 0.37436 0.39640 0.40376 0.41121 0.42794 0.44699 0.45380 0.46392 0.46867 0.50629 0.51250 0.53985 0.56279 0.60823 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85938 0.93704 0.92861 0.95885 1.13430 1.35553 0.14945 0.36245 0.46959 1.13248 0.85917 0.97728 0.83775 1.20145 1.22869 0.96184 0.30653 0.31989 0.33270 1.17443 0.81398 0.74885 0.41742 0.83265 0.78750 0.90745 -0.04634 0.00108 -0.00823 1.17437 0.81390 0.75092 0.42910 0.76452 0.87748 0.91660 -0.04194 0.02647 0.03526 1.17415 0.81410 0.72835 0.63699 0.88377 0.91717 0.93351 0.08856 0.16138 0.26809 1.17461 0.81369 0.79864 0.35374 0.89702 0.91977 0.66553 0.06151 0.08229 0.16348 1.17422 0.81422 0.72842 0.68773 0.89753 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AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609784 0.000000 1.515180 3.637435 0.000000 1.485379 2.484095 2.468676 0.000000 2.413184 2.491168 1.548452 2.498369 0.000000 2.401464 1.252100 2.438198 1.547096 1.531327 0.000000 2.426683 4.927611 1.534408 3.676625 2.588238 3.737150 0.000000 2.497545 4.274768 1.544307 3.297602 2.561964 3.261795 2.543409 0.000000 2.449070 3.141251 3.618610 1.544394 3.507215 2.535033 4.447788 4.715546 0.000000 2.499778 3.070387 3.456143 1.544726 3.647754 2.553061 4.800795 3.663445 2.551433 0.000000 2.917689 2.941568 2.202059 3.045777 1.108496 2.146750 2.650455 3.480518 3.613239 4.419987 0.000000 3.363018 2.750919 2.242794 3.391134 1.102224 2.184462 3.200996 2.692991 4.503860 4.283620 1.786133 0.000000 2.660254 5.730925 2.175954 4.105083 3.531661 4.495014 1.104073 2.776099 4.849609 5.031546 3.702652 4.150475 0.000000 2.654911 4.977040 2.181946 3.748238 2.811265 3.832635 1.103738 3.504465 4.140165 5.084078 2.460863 3.593965 1.786775 0.000000 3.413555 5.390988 2.187125 4.546230 2.907170 4.304239 1.105278 2.816482 5.398136 5.634384 2.906898 3.169490 1.792206 1.796702 0.000000 2.687199 5.139482 2.180318 3.715899 3.505020 4.070865 2.808874 1.103586 5.048923 3.885786 4.339241 3.773394 2.587998 3.802301 3.205709 0.000000 3.463751 4.836110 2.194008 4.257825 2.920057 3.928116 2.779916 1.106143 5.646486 4.693747 3.730772 2.690631 3.096691 3.807456 2.598910 1.793279 0.000000 2.821132 3.798417 2.206167 3.135410 2.747851 3.003510 3.512616 1.104794 4.668069 3.128642 3.822301 2.736594 3.806372 4.361464 3.818212 1.789222 1.787876 0.000000 2.692176 4.168176 4.103603 2.174124 4.340945 3.488702 4.777762 5.105388 1.103867 2.794842 4.478720 5.370424 4.941839 4.476298 5.822868 5.208357 6.110830 5.121035 0.000000 3.417428 2.973434 4.472413 2.188562 4.081838 2.824401 5.426841 5.470367 1.104054 2.794235 4.191024 4.954343 5.899477 5.121477 6.313719 5.886748 6.380782 5.242916 1.799038 0.000000 2.693013 3.414553 3.610316 2.196484 3.371218 2.757403 4.134925 4.952009 1.103759 3.515554 3.137195 4.414159 4.647820 3.584130 5.033186 5.355622 5.760594 5.091502 1.787297 1.797114 0.000000 2.777258 4.100459 4.005006 2.176967 4.481064 3.504899 5.159022 4.202123 2.762742 1.103694 5.175674 5.212656 5.177996 5.405809 6.094557 4.147363 5.292557 3.808878 2.550013 3.094881 3.782543 0.000000 2.747792 3.357505 3.318556 2.201532 3.639139 2.822416 4.745281 3.058093 3.517292 1.103066 4.594973 4.052611 4.935584 5.253276 5.447318 3.265585 4.034922 2.320540 3.788253 3.824994 4.369765 1.787402 0.000000 3.451664 2.847543 4.312885 2.185476 4.164276 2.800973 5.705455 4.543206 2.825447 1.104454 4.880692 4.698496 6.042153 5.910469 6.491969 4.885338 5.498017 3.866011 3.198783 2.617570 3.829981 1.799429 1.792065 0.000000 1.8903524 1.0751075 0.9847416 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3828 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.87D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.786277123935 -462.893910287230 -0.107633163295 -463.006314120484 -0.112403833253 -462.412168721066 0.594145399417 -463.018226128060 -0.606057406994 -463.082215439467 -0.063989311407 -463.082467831860 -0.000252392394 -463.082509249170 -0.000041417310 -463.082514509563 -0.000005260393 -463.082447176023 0.000067333540 -463.082447399520 -0.000000223497 -463.082447365731 0.000000033789 -463.082447456920 -0.000000091189 -463.082447464382 -0.000000007462 -463.082447464683 -0.000000000301 -463.082447464715 -0.000000000032 -463.082447464725 -0.000000000010 -463.082447465 17 4.615503600167e+02 -2.263796494193e+03 7.474969100153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79357799e-01 -2.07935118e-01 8.54494492e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006337944 -0.031635568 0.008657254 0.039366622 0.029254630 -0.008646742 -0.042196014 0.008629459 0.001783091 0.009394148 -0.008110591 -0.002778446 -0.006470858 -0.007446850 -0.006249738 0.001385233 0.005635012 0.006933768 -0.001694677 -0.007089913 0.003127509 -0.000400863 0.001424789 -0.005787305 0.005924465 -0.000817858 0.009518064 0.006132105 -0.001103595 -0.010155314 -0.003120736 0.002350818 0.007072131 -0.000147026 0.005801257 0.000347100 -0.003088326 -0.004419973 -0.003172340 0.003150659 0.001083120 0.005480270 -0.003944346 0.004729143 -0.001054829 -0.002530641 -0.005085000 0.000980335 -0.005176759 0.004349269 -0.000543672 0.005787193 0.003486473 -0.004543905 -0.000464830 -0.005432844 -0.002936516 0.005459432 0.002283300 -0.001558182 -0.002999550 0.002311736 0.004455039 -0.000005081 -0.005566684 0.002800631 -0.003531856 0.003015570 -0.004435197 0.005509648 0.002354301 0.000706992 0.042196014 0.009712236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.094568405545 -463.094577680397 -0.000009274851 -463.094577137461 0.000000542936 -463.094577752108 -0.000000614648 -463.094577760238 -0.000000008130 -463.094577761087 -0.000000000849 -463.094577761162 -0.000000000076 -463.094577761153 0.000000000009 -463.094577761 8 4.607789022875e+02 -2.238993037189e+03 7.356521961076e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.769098 -18.757268 -9.996572 -9.968501 -9.964537 -9.913933 -9.891703 -9.891385 -9.890035 -9.889900 -0.966635 -0.930013 -0.740841 -0.710976 -0.664873 -0.631662 -0.624115 -0.561668 -0.517018 -0.476224 -0.435563 -0.423655 -0.408345 -0.393781 -0.385144 -0.378661 -0.367105 -0.364297 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5.416902 57.419850 57.405963 57.413276 57.373901 57.395662 57.394360 57.393274 57.385028 105.842657 105.843033 4.607789022875D+02 PT793.700S 2017-07-12T14:16:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.287509 -0.157772 0.371200 0.253311 -0.606076 0.069727 -0.740565 -0.725427 -0.727031 -0.708948 0.270949 0.269127 0.231942 0.224117 0.210053 0.238585 0.212592 0.217869 0.240631 0.229669 0.223662 0.237395 0.220172 0.232327 0.00000 -9.91393 -9.89170 -9.89138 -9.89003 -9.88990 -0.96663 -0.93001 -0.74084 -0.71098 -0.66487 -0.63166 -0.62411 -0.56167 -0.51702 -0.47622 -0.43556 -0.42366 -0.40834 -0.39378 -0.38514 -0.37866 -0.36710 -0.36430 -0.34675 -0.33902 -0.33425 -0.32378 -0.32131 -0.31861 -0.30487 -0.29865 -0.27928 -0.20759 -0.20274 -0.07656 0.05540 0.07181 0.08239 0.10012 0.11301 0.11710 0.11982 0.12438 0.12867 0.14072 0.14596 0.15055 0.16074 0.16761 0.18017 0.18114 0.18781 0.19394 0.20261 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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 -18.76910 -18.75727 -9.99657 -9.96850 -9.96454 -9.91393 -9.89170 -9.89138 -9.89003 -9.88990 -0.96663 -0.93001 -0.74084 -0.71098 -0.66487 -0.63166 -0.62411 -0.56167 -0.51702 -0.47622 -0.43556 -0.42366 -0.40834 -0.39378 -0.38514 -0.37866 -0.36710 -0.36430 -0.34675 -0.33902 -0.33425 -0.32378 -0.32131 -0.31861 -0.30487 -0.29865 -0.27928 -0.20759 -0.20274 -0.07656 0.05540 0.07181 0.08239 0.10012 0.11301 0.11710 0.11982 0.12438 0.12867 0.14072 0.14596 0.15055 0.16074 0.16761 0.18017 0.18114 0.18781 0.19394 0.20261 0.20807 0.21220 0.22522 0.23073 0.23872 0.26653 0.28495 0.29323 0.30060 0.31212 0.32134 0.33560 0.34595 0.35147 0.36329 0.38166 0.38677 0.40126 0.41649 0.43854 0.44436 0.45065 0.45776 0.49706 0.50807 0.52641 0.54087 0.59114 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85927 0.94570 0.94674 0.93641 1.10854 1.34406 0.18189 0.37937 0.47726 1.13255 0.85911 0.98059 0.85255 1.17658 1.22595 0.96322 0.30818 0.33617 0.34400 1.17456 0.81395 0.74950 0.45663 0.81445 0.76357 0.89852 -0.03175 0.01090 -0.01783 1.17449 0.81391 0.74647 0.47742 0.74517 0.85976 0.90018 -0.03315 0.03911 0.03904 1.17424 0.81412 0.72565 0.66471 0.86266 0.90894 0.92484 0.09121 0.16672 0.25419 1.17473 0.81375 0.79796 0.38098 0.88086 0.90422 0.64302 0.06501 0.07414 0.16695 1.17424 0.81426 0.72726 0.69911 0.89093 0.92420 0.90042 0.17850 0.22118 0.19655 1.17425 0.81427 0.72706 0.69286 0.91500 0.92985 0.86701 0.21127 0.24295 0.13745 1.17425 0.81425 0.72810 0.69842 0.90893 0.92182 0.87929 0.19267 0.22700 0.16173 1.17425 0.81427 0.72768 0.69488 0.91970 0.92508 0.86708 0.20317 0.22421 0.14108 0.50368 0.23966 0.50705 0.23229 0.50878 0.25881 0.50986 0.26431 0.50905 0.28606 0.50863 0.25493 0.50883 0.28038 0.51227 0.27128 0.50810 0.25714 0.50727 0.26737 0.51010 0.26604 0.50860 0.26183 0.51177 0.26635 0.50661 0.26208 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.311677 -0.178902 0.367495 0.237598 -0.587277 0.098387 -0.726655 -0.711960 -0.706461 -0.691402 0.256663 0.260655 0.232409 0.225830 0.204890 0.236441 0.210789 0.216446 0.234760 0.225354 0.223857 0.229570 0.221881 0.231311 0.00000 -7.69831740e-01 -1.72494921e-01 4.40345083e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9567 -0.4384 0.1119 2.0084 -61.4663 -67.0965 -59.2003 -8.1025 0.5206 1.0945 1.1214 -4.5088 3.3874 -8.1025 0.5206 1.0945 -3.2912 -0.3508 3.8888 -7.9402 -9.6863 0.2015 3.2838 4.2739 -0.3409 -0.2587 -1055.8180 -471.4848 -403.5958 0.5703 1.2143 -11.4537 2.6547 -5.3806 3.5437 -265.0417 -248.2062 -144.4647 1.4440 2.4341 8.3446 0 -463.0945778 4.988E-9 2.669E-5 0.8337667,-3.352196,2.5184293,-6.0239887,0.3870794,0.8137656 C01 [X(C8H14O2)] -0.7698317 -0.1724949 0.0440345 @ -0.000052477 0.000047559 -0.000031211 0.000003222 -0.000007061 -0.000023798 0.000030627 -0.000092988 0.000019815 0.000018384 -0.000060910 -0.000047767 -0.000020075 0.000007224 -0.000013298 -0.000000029 0.000064124 0.000029168 0.000005452 -0.000024719 0.000048811 0.000010618 0.000004637 -0.000063589 0.000015086 0.000000358 0.000088610 0.000008832 -0.000015546 -0.000044797 -0.000018641 0.000009097 0.000008614 -0.000001424 0.000017996 0.000004630 0.000002009 0.000010103 -0.000012539 0.000004724 0.000012257 -0.000013409 -0.000008343 0.000008293 -0.000010686 -0.000001002 -0.000007270 0.000011581 -0.000002418 -0.000007191 0.000010150 0.000017367 -0.000003628 0.000015658 -0.000015004 0.000006127 -0.000012091 0.000002494 0.000004264 -0.000011721 0.000005459 0.000011857 -0.000011374 0.000010404 0.000001124 0.000020134 -0.000014792 0.000002406 0.000021430 -0.000000472 0.000011887 0.000017676 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000138511 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10316.inp" -scrdir="/scratch/" chk=000138511-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 000138511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000185 0.000050 0.023042 0.006869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.4673666481 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609784 0.000000 1.515180 3.637436 0.000000 1.485379 2.484095 2.468676 0.000000 2.413183 2.491168 1.548451 2.498369 0.000000 2.401463 1.252101 2.438198 1.547096 1.531326 0.000000 2.426684 4.927612 1.534408 3.676626 2.588238 3.737150 0.000000 2.497545 4.274767 1.544306 3.297602 2.561963 3.261794 2.543409 0.000000 2.449070 3.141251 3.618610 1.544393 3.507215 2.535033 4.447788 4.715545 0.000000 2.499777 3.070387 3.456143 1.544726 3.647754 2.553062 4.800795 3.663445 2.551433 0.000000 2.917688 2.941569 2.202059 3.045777 1.108496 2.146749 2.650455 3.480516 3.613239 4.419987 0.000000 3.363017 2.750920 2.242794 3.391134 1.102225 2.184462 3.200996 2.692990 4.503860 4.283621 1.786133 0.000000 2.660255 5.730925 2.175954 4.105083 3.531661 4.495014 1.104073 2.776099 4.849609 5.031546 3.702652 4.150475 0.000000 2.654911 4.977041 2.181946 3.748239 2.811265 3.832634 1.103738 3.504464 4.140165 5.084078 2.460863 3.593965 1.786775 0.000000 3.413555 5.390988 2.187126 4.546231 2.907170 4.304239 1.105278 2.816482 5.398136 5.634385 2.906898 3.169490 1.792207 1.796702 0.000000 2.687200 5.139482 2.180318 3.715900 3.505020 4.070865 2.808874 1.103587 5.048924 3.885787 4.339241 3.773394 2.587999 3.802301 3.205709 0.000000 3.463751 4.836110 2.194008 4.257825 2.920057 3.928116 2.779916 1.106143 5.646486 4.693747 3.730771 2.690631 3.096691 3.807456 2.598911 1.793279 0.000000 2.821132 3.798417 2.206168 3.135411 2.747851 3.003510 3.512617 1.104795 4.668069 3.128641 3.822301 2.736594 3.806372 4.361464 3.818213 1.789222 1.787876 0.000000 2.692176 4.168177 4.103603 2.174124 4.340945 3.488702 4.777762 5.105387 1.103867 2.794842 4.478720 5.370424 4.941839 4.476298 5.822868 5.208357 6.110830 5.121034 0.000000 3.417428 2.973434 4.472413 2.188562 4.081838 2.824402 5.426842 5.470366 1.104054 2.794235 4.191025 4.954343 5.899477 5.121478 6.313719 5.886749 6.380782 5.242915 1.799038 0.000000 2.693013 3.414553 3.610316 2.196484 3.371217 2.757403 4.134925 4.952008 1.103759 3.515554 3.137194 4.414159 4.647820 3.584130 5.033185 5.355622 5.760593 5.091502 1.787297 1.797114 0.000000 2.777257 4.100459 4.005005 2.176966 4.481063 3.504898 5.159022 4.202122 2.762742 1.103693 5.175673 5.212656 5.177995 5.405809 6.094557 4.147362 5.292556 3.808877 2.550013 3.094880 3.782543 0.000000 2.747792 3.357505 3.318557 2.201532 3.639139 2.822416 4.745281 3.058093 3.517292 1.103066 4.594973 4.052611 4.935584 5.253277 5.447319 3.265585 4.034921 2.320539 3.788253 3.824993 4.369765 1.787402 0.000000 3.451663 2.847543 4.312884 2.185475 4.164275 2.800973 5.705455 4.543205 2.825446 1.104454 4.880692 4.698496 6.042153 5.910469 6.491969 4.885338 5.498016 3.866010 3.198783 2.617569 3.829980 1.799428 1.792064 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:24OO1CCCC3CCCCHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4s5;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8903527 1.0751075 0.9847416 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= 3916 NPrTT= 19558 LenC2= 3828 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.87D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.807337244035 -462.908631856818 -0.101294612783 -462.998027812551 -0.089395955733 -462.411136809756 0.586891002795 -463.037330203703 -0.626193393946 -463.093130328794 -0.055800125091 -463.094596983443 -0.001466654649 -463.094658607165 -0.000061623722 -463.094667590012 -0.000008982846 -463.094555304418 0.000112285594 -463.094555507364 -0.000000202946 -463.094555526167 -0.000000018804 -463.094555641494 -0.000000115327 -463.094555655230 -0.000000013736 -463.094555655756 -0.000000000526 -463.094555655797 -0.000000000041 -463.094555655806 -0.000000000008 -463.094555656 17 4.607790323130e+02 -2.238993218790e+03 7.356522641731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35181934. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 9.87D+01 3.31D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 2.90D+01 1.62D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 6.22D-02 2.87D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.02D-05 5.51D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.15D-09 2.94D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 4.61D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.076 1.151 83.998 -1.300 0.172 80.442 161.157 -8.924 146.888 -4.458 2.349 122.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.600S 2017-07-12T14:19:48.000+02:00 -18.76910 -18.75726 -9.99657 -9.96850 -9.96453 -9.91393 -9.89170 -9.89139 -9.89003 -9.88990 -0.96664 -0.93001 -0.74084 -0.71098 -0.66487 -0.63166 -0.62411 -0.56167 -0.51702 -0.47622 -0.43556 -0.42365 -0.40834 -0.39378 -0.38514 -0.37866 -0.36711 -0.36430 -0.34675 -0.33902 -0.33425 -0.32377 -0.32131 -0.31861 -0.30487 -0.29865 -0.27928 -0.20759 -0.20273 -0.07656 0.05540 0.07181 0.08239 0.10012 0.11301 0.11710 0.11982 0.12439 0.12867 0.14073 0.14596 0.15055 0.16074 0.16761 0.18019 0.18114 0.18781 0.19394 0.20261 0.20807 0.21220 0.22522 0.23073 0.23872 0.26653 0.28496 0.29323 0.30060 0.31212 0.32135 0.33561 0.34595 0.35148 0.36328 0.38165 0.38678 0.40126 0.41649 0.43854 0.44437 0.45065 0.45773 0.49710 0.50807 0.52643 0.54087 0.59110 0.64133 0.69620 0.78253 0.79875 0.82306 0.84759 0.88704 0.89632 0.92108 0.94493 0.97336 0.97638 0.98860 1.05596 1.05866 1.07218 1.07851 1.09965 1.11715 1.13025 1.14257 1.14599 1.17618 1.18795 1.22923 1.24829 1.28844 1.32927 1.39795 1.70540 1.76992 22.40087 22.50124 22.56226 22.61423 22.62895 22.64688 22.65749 22.66438 41.54225 41.57686 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.311635 -0.178914 0.367436 0.237591 -0.587296 0.098429 -0.726584 -0.711930 -0.706431 -0.691436 0.256659 0.260652 0.232406 0.225814 0.204868 0.236433 0.210786 0.216435 0.234760 0.225354 0.223858 0.229570 0.221870 0.231303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.311635 -0.178914 0.367436 0.237591 -0.069985 0.098429 -0.063496 -0.048276 -0.022459 -0.008692 0.00000 7.61734085e-01 -2.06425845e-01 -3.70482898e-02 1.04076021e+02 1.15087659e+00 8.39983728e+01 -1.30037735e+00 1.72257096e-01 8.04419292e+01 -10.6833 -5.1062 -0.0010 -0.0008 -0.0007 8.3697 64.1279 86.7986 166.0638 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 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 64.0839 86.7667 166.0489 185.7017 192.0831 214.5487 229.1007 277.3286 280.2215 295.2952 327.8257 347.8820 385.9111 436.5167 503.2475 532.0771 566.4567 605.1891 683.2731 750.9447 822.9673 869.6811 881.0326 925.0504 928.1910 946.0720 956.6166 984.7986 1002.2924 1058.3520 1093.3555 1142.5493 1163.6998 1179.7778 1221.8405 1246.3764 1257.6449 1289.0913 1364.7405 1376.2247 1382.9981 1392.0894 1426.2164 1448.3015 1454.0819 1458.3273 1463.4276 1467.3244 1475.5645 1479.6943 1483.9723 1662.8956 2981.0768 2988.1821 2990.8653 2992.9975 2993.6850 3074.1940 3083.5882 3086.7752 3093.4657 3094.8386 3095.8869 3097.1420 3100.7220 3101.9782 3.5032 3.2095 1.0318 2.1035 1.2322 1.1642 1.1427 1.9965 2.7803 2.4136 2.3250 2.7774 2.5096 3.0144 3.0691 3.1961 3.6826 4.1212 4.6026 3.7254 2.8708 3.5580 2.0341 1.4856 1.4845 2.3320 1.7764 1.2750 1.4014 2.1049 1.5955 2.2824 2.0924 3.5186 2.0347 2.6265 2.5988 2.8082 1.2004 1.2392 1.2005 1.2138 1.0914 1.0504 1.0516 1.0494 1.0500 1.0607 1.0695 1.0514 1.0507 11.8010 1.0358 1.0376 1.0341 1.0566 1.0408 1.0990 1.0970 1.0994 1.1000 1.1009 1.1004 1.0996 1.1000 1.1002 0.0085 0.0142 0.0168 0.0427 0.0268 0.0316 0.0353 0.0905 0.1286 0.1240 0.1472 0.1980 0.2202 0.3384 0.4580 0.5331 0.6962 0.8893 1.2660 1.2378 1.1456 1.5855 0.9303 0.7490 0.7535 1.2298 0.9578 0.7285 0.8294 1.3891 1.1237 1.7555 1.6695 2.8855 1.7897 2.4040 2.4218 2.7495 1.3173 1.3829 1.3528 1.3859 1.3080 1.2981 1.3100 1.3149 1.3249 1.3455 1.3720 1.3563 1.3633 19.2264 5.4236 5.4585 5.4501 5.5768 5.4960 6.1191 6.1459 6.1716 6.2020 6.2126 6.2140 6.2147 6.2311 6.2373 5.6277 1.4620 0.3194 1.0840 0.0919 2.3016 0.0665 0.1322 3.7001 0.2398 1.9509 0.6944 2.6653 8.8965 5.5201 2.7261 1.0880 0.6522 6.0630 10.3588 2.6511 32.8383 4.3481 1.1823 1.6100 30.6640 4.7701 0.1337 0.3907 14.6073 10.0585 142.3395 22.0722 6.5574 20.3124 2.5877 22.6119 48.7124 10.3926 39.1536 26.6227 13.2324 20.5917 2.3477 12.1742 1.9130 4.7844 6.2103 5.9416 6.5350 20.2058 146.4945 19.6913 22.5567 20.7323 12.8327 5.6072 28.1765 1.4067 28.3987 15.1529 5.3156 23.8372 38.7463 35.1107 27.8693 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.06 0.07 0.02 0.26 -0.01 0.00 -0.04 0.00 -0.01 0.00 -0.03 -0.06 -0.19 0.02 -0.01 0.04 0.02 -0.09 0.05 -0.06 0.19 -0.04 0.07 0.04 -0.08 -0.08 -0.07 -0.06 -0.15 -0.28 -0.23 0.04 0.01 -0.40 0.03 -0.04 0.18 0.05 -0.22 0.05 0.01 -0.08 -0.02 -0.04 0.25 0.09 -0.09 0.23 -0.09 -0.10 0.24 -0.11 0.10 0.03 -0.16 0.05 0.00 -0.10 0.10 0.12 -0.05 -0.16 -0.06 -0.13 -0.09 -0.17 -0.01 -0.05 0.00 -0.06 0.00 0.00 0.20 -0.03 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 0.08 -0.02 0.00 0.03 -0.11 -0.02 -0.13 0.20 0.01 -0.04 0.14 -0.02 -0.09 -0.17 0.02 -0.06 0.01 0.10 0.09 -0.03 -0.01 0.15 -0.11 -0.05 -0.19 -0.24 0.01 -0.08 -0.08 -0.06 -0.22 0.35 0.03 -0.12 0.14 0.09 -0.13 0.23 -0.11 0.07 0.15 -0.02 -0.09 0.13 -0.03 -0.23 0.26 -0.02 -0.03 -0.18 0.02 -0.04 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