Gaussian 09 GINC-KIMIK2073 CBGUSER 000040570 EM64L-G09RevD.01 7-May-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 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1490.inp" -scrdir="/scratch/" chk=000040570.chk nprocshared=4 mem=3GB #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 000040570 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 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 4 4 5 6 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 7 14 8 15 9 16 5 31 12 10 11 12 8 9 10 11 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 1.3634 1.4257 1.3624 1.4261 1.3622 1.4262 1.3961 0.9721 1.3165 1.3948 1.395 1.4545 1.3949 1.395 1.3949 1.3949 1.0845 1.0868 1.5326 1.0942 1.0936 1.0926 1.0935 1.0957 1.0941 1.0954 1.0953 1.095 1.0943 1.0948 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 4 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 5 5 6 12 12 12 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 31 12 11 12 12 8 9 9 7 10 10 7 11 11 8 17 17 9 18 18 6 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.9842 117.0242 117.0279 101.5893 112.7464 120.0052 119.9937 120.0011 119.9949 120.0081 119.9969 120.5461 119.444 120.0098 120.558 119.4487 119.9932 119.993 117.3535 122.6501 120.0018 121.402 118.5808 119.851 120.8307 119.316 110.0552 109.1662 111.9196 109.4021 106.751 109.4994 110.0535 112.2047 107.9137 110.3946 108.0061 108.1267 111.6616 111.6706 107.0552 112.4947 106.7799 106.7757 110.7083 110.4861 108.2541 110.0629 108.6234 108.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 31 4 4 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 5 12 12 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 9 22 23 24 7 10 25 26 27 7 11 28 29 30 12 6 13 8 17 8 17 9 18 9 18 5 13 5 13 2 10 2 10 3 11 3 11 6 17 6 17 6 18 6 18 19 20 21 19 20 21 -60.0061 119.944 95.9986 -27.3472 -146.3668 179.9933 0.0046 63.624 -63.303 -179.8394 -89.9972 89.9105 60.6153 -61.5756 179.5741 179.9694 178.7391 -0.7071 0.0001 -179.351 -179.9847 0.6643 -0.0001 -178.549 179.9847 1.4358 30.5362 -150.0091 -149.4485 30.0061 -0.0383 179.9504 -179.9884 0.0002 -0.0432 -179.9503 179.907 -0.0002 179.9886 -0.696 -0.0002 179.3153 -179.9081 -1.3185 0.0002 178.5897 -44.5359 75.5487 -163.0663 136.0149 -103.9005 17.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 186 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= 8001 NPrTT= 40851 LenC2= 7275 LenP2D= 24013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00280 0.00899 0.01007 0.01238 0.01348 0.01470 0.01696 0.01812 0.01963 0.02148 0.02156 0.02163 0.02174 0.02192 0.02202 0.02302 0.02347 0.02505 0.04138 0.06978 0.07197 0.10093 0.10165 0.10196 0.10714 0.10762 0.10827 0.13987 0.15728 0.15893 0.15971 0.15998 0.16002 0.16012 0.16018 0.16029 0.16046 0.16096 0.16128 0.16195 0.16272 0.16481 0.21063 0.23506 0.23615 0.23776 0.24965 0.24990 0.25032 0.25316 0.26099 0.26797 0.29132 0.33379 0.33734 0.34179 0.34201 0.34210 0.34247 0.34275 0.34343 0.34396 0.34446 0.34497 0.34647 0.34893 0.35222 0.35668 0.36208 0.37451 0.39691 0.41129 0.41686 0.42342 0.43990 0.44829 0.46502 0.47667 0.48324 0.49372 0.50192 0.52998 0.55278 0.56711 0.69426 0.76348 RFO step: Lambda=-2.82881028D-07. 1 2 3 0.00237557 0.00000322 0.00000000 0.00000246 0.00000007 0.00000007 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 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 2.66009 2.79571 2.65867 2.76910 2.64753 2.78366 2.77378 1.87272 2.50419 2.69233 2.66576 2.81559 2.71070 2.68716 2.65359 2.67898 2.06331 2.06468 2.86167 2.07678 2.08913 2.08808 2.08175 2.09476 2.08043 2.09104 2.09198 2.07897 2.07996 2.09270 2.08167 2.04609 2.04596 2.10848 1.77541 1.94944 2.07732 2.10548 2.10038 2.13185 2.08368 2.06158 2.00692 2.15748 2.11844 2.19586 1.98793 2.09845 2.09513 2.06366 2.12425 2.11526 2.12959 2.03828 2.01670 2.16947 2.09701 1.93083 1.92869 1.92762 1.89783 1.90161 1.87605 1.92980 1.92692 1.83314 1.92315 1.93004 1.91911 1.93812 1.94345 1.83393 1.91184 1.91796 1.91730 1.94126 1.93780 1.82066 1.91169 1.93666 1.91438 -1.07710 2.18501 1.06480 -1.06800 -3.13599 -3.05553 0.05846 1.02429 -1.11126 3.09711 -0.48352 2.70521 1.28408 -0.84951 -2.91023 3.13840 -3.13910 0.00120 -0.01354 -3.13668 3.12747 0.00433 -0.00179 -3.13170 3.14039 0.01047 0.03471 -3.10565 -3.10747 0.03535 0.09112 -3.02355 3.11366 -0.00101 -0.08009 3.01162 -3.10601 -0.01430 -3.09727 0.02521 0.01502 3.13750 3.11324 -0.03944 0.01589 -3.13679 -0.02868 2.07411 -2.13551 3.11157 -1.06883 1.00474 -0.00008 -0.00007 0.00013 0.00008 0.00011 -0.00010 0.00003 -0.00001 -0.00005 -0.00002 0.00000 0.00007 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00012 0.00000 0.00004 -0.00003 -0.00015 0.00001 0.00001 -0.00002 -0.00008 0.00007 0.00001 -0.00007 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00014 0.00024 0.00011 0.00017 -0.00009 -0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00022 0.00007 -0.00003 -0.00010 -0.00011 -0.00003 0.00002 -0.00019 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00005 0.00005 -0.00008 0.00015 -0.00006 0.00000 0.00021 -0.00008 0.00001 0.00000 -0.00022 0.00000 -0.00001 0.00001 0.00031 -0.00028 -0.00005 -0.00007 0.00007 0.00000 -0.00013 0.00011 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00015 0.00014 -0.00022 0.00012 0.00010 0.00003 0.00013 0.00003 -0.00020 0.00005 -0.00004 0.00018 -0.00006 -0.00005 -0.00016 0.00004 0.00006 0.00002 0.00001 -0.00001 -0.00030 0.00016 0.00014 0.00001 0.00020 -0.00007 -0.00031 -0.00004 0.00023 0.00077 0.00092 -0.00150 -0.00138 -0.00139 0.00036 0.00032 -0.00043 -0.00006 -0.00023 0.00116 0.00088 -0.00065 -0.00041 -0.00073 0.00078 0.00043 0.00015 0.00014 0.00028 0.00007 0.00021 -0.00010 -0.00034 -0.00003 -0.00028 0.00107 0.00133 0.00100 0.00126 -0.00029 -0.00025 -0.00046 -0.00042 0.00004 0.00034 0.00017 0.00046 0.00017 0.00003 0.00012 -0.00002 0.00005 0.00028 -0.00021 0.00002 0.00098 0.00084 0.00089 0.00069 0.00054 0.00059 -0.00001 -0.00004 0.00007 0.00010 0.00008 -0.00019 0.00006 0.00000 -0.00004 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00010 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00043 -0.00009 0.00038 0.00001 -0.00014 0.00007 0.00006 -0.00013 -0.00043 0.00046 0.00000 -0.00011 0.00004 0.00008 0.00030 -0.00024 -0.00003 -0.00011 0.00005 0.00007 0.00000 -0.00008 0.00008 0.00013 -0.00008 -0.00005 0.00000 0.00006 -0.00004 0.00007 -0.00010 0.00001 -0.00001 -0.00003 0.00020 0.00008 -0.00018 -0.00005 -0.00007 -0.00001 -0.00002 0.00006 0.00003 0.00000 0.00017 0.00008 0.00003 -0.00013 -0.00012 -0.00003 -0.00119 -0.00150 -0.00236 -0.00243 -0.00247 0.00035 0.00070 -0.00059 -0.00061 -0.00060 0.00213 0.00134 -0.00115 -0.00117 -0.00119 -0.00073 0.00032 0.00055 0.00026 -0.00007 0.00026 -0.00006 -0.00006 -0.00014 -0.00006 -0.00015 0.00116 0.00095 0.00117 0.00095 -0.00021 -0.00055 0.00013 -0.00021 -0.00016 0.00068 -0.00043 0.00041 -0.00049 -0.00015 -0.00013 0.00021 0.00047 0.00055 -0.00028 -0.00020 0.00033 0.00046 0.00049 0.00057 0.00070 0.00072 0.00003 -0.00018 0.00031 0.00020 0.00026 -0.00028 0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00027 0.00006 -0.00004 -0.00011 -0.00009 -0.00003 0.00001 -0.00029 0.00004 -0.00001 0.00002 0.00002 0.00006 -0.00004 0.00003 0.00003 -0.00007 0.00012 -0.00004 -0.00001 -0.00022 -0.00017 0.00039 0.00001 -0.00036 0.00007 0.00005 -0.00012 -0.00012 0.00018 -0.00004 -0.00018 0.00010 0.00009 0.00018 -0.00012 -0.00001 -0.00010 0.00009 0.00002 0.00001 -0.00023 0.00022 -0.00009 0.00004 0.00005 0.00002 0.00019 -0.00001 -0.00013 -0.00005 -0.00003 0.00017 -0.00009 0.00015 -0.00009 -0.00015 0.00001 -0.00005 0.00000 -0.00003 -0.00024 0.00019 0.00014 0.00018 0.00029 -0.00005 -0.00043 -0.00016 0.00020 -0.00042 -0.00058 -0.00386 -0.00380 -0.00386 0.00071 0.00102 -0.00101 -0.00068 -0.00083 0.00329 0.00222 -0.00180 -0.00158 -0.00192 0.00005 0.00075 0.00070 0.00040 0.00021 0.00034 0.00015 -0.00015 -0.00049 -0.00009 -0.00042 0.00223 0.00228 0.00217 0.00221 -0.00050 -0.00080 -0.00034 -0.00063 -0.00012 0.00102 -0.00026 0.00087 -0.00032 -0.00012 -0.00001 0.00019 0.00052 0.00083 -0.00050 -0.00018 0.00131 0.00130 0.00137 0.00126 0.00124 0.00132 2.66011 2.79553 2.65897 2.76931 2.64778 2.78338 2.77381 1.87272 2.50417 2.69230 2.66572 2.81586 2.71076 2.68712 2.65348 2.67889 2.06328 2.06468 2.86138 2.07682 2.08911 2.08810 2.08177 2.09482 2.08039 2.09107 2.09201 2.07889 2.08009 2.09266 2.08166 2.04587 2.04580 2.10887 1.77542 1.94908 2.07739 2.10553 2.10027 2.13173 2.08386 2.06154 2.00674 2.15759 2.11853 2.19604 1.98780 2.09844 2.09503 2.06374 2.12427 2.11527 2.12937 2.03849 2.01661 2.16952 2.09706 1.93086 1.92888 1.92761 1.89770 1.90155 1.87602 1.92997 1.92683 1.83329 1.92307 1.92989 1.91913 1.93808 1.94345 1.83391 1.91160 1.91815 1.91744 1.94144 1.93808 1.82061 1.91125 1.93651 1.91457 -1.07752 2.18443 1.06094 -1.07180 -3.13984 -3.05481 0.05948 1.02328 -1.11194 3.09628 -0.48023 2.70742 1.28227 -0.85109 -2.91216 3.13845 -3.13835 0.00191 -0.01314 -3.13647 3.12781 0.00448 -0.00194 -3.13219 3.14030 0.01005 0.03694 -3.10337 -3.10530 0.03757 0.09062 -3.02434 3.11333 -0.00164 -0.08021 3.01264 -3.10627 -0.01343 -3.09759 0.02509 0.01501 3.13769 3.11376 -0.03861 0.01539 -3.13698 -0.02737 2.07541 -2.13413 3.11283 -1.06758 1.00606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000035 0.009419 0.002376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.994901e-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 4 4 5 6 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 7 14 8 15 9 16 5 31 12 10 11 12 8 9 10 11 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 1.4077 1.4794 1.4069 1.4653 1.401 1.473 1.4678 0.991 1.3252 1.4247 1.4107 1.4899 1.4344 1.422 1.4042 1.4177 1.0919 1.0926 1.5143 1.099 1.1055 1.105 1.1016 1.1085 1.1009 1.1065 1.107 1.1001 1.1007 1.1074 1.1016 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 5 4 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 5 5 6 12 12 12 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 31 12 11 12 12 8 9 9 7 10 10 7 11 11 8 17 17 9 18 18 6 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.2321 117.2251 120.8069 101.7234 111.6946 119.0219 120.6349 120.3431 122.1459 119.3862 118.1198 114.9882 123.6146 121.3779 125.8135 113.8999 120.2321 120.0421 118.2387 121.7104 121.1955 122.0167 116.7847 115.5486 124.3018 120.1496 110.6287 110.5058 110.4445 108.7377 108.954 107.4899 110.5695 110.4045 105.0313 110.1884 110.5829 109.9571 111.0463 111.3513 105.0767 109.5403 109.891 109.8533 111.2261 111.0275 104.316 109.5315 110.9626 109.6857 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 31 4 4 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 5 12 12 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 8 9 22 23 24 7 10 25 26 27 7 11 28 29 30 12 6 13 8 17 8 17 9 18 9 18 5 13 5 13 2 10 2 10 3 11 3 11 6 17 6 17 6 18 6 18 19 20 21 19 20 -61.7132 125.1917 61.0083 -61.1919 -179.6789 -175.0687 3.3497 58.6874 -63.6706 177.4514 -27.7038 154.9969 73.5721 -48.6735 -166.7441 179.8169 -179.8572 0.069 -0.7759 -179.7185 179.1909 0.2482 -0.1023 -179.4332 179.9309 0.6 1.9888 -177.9407 -178.0449 2.0256 5.2209 -173.2364 178.3997 -0.0576 -4.5889 172.5532 -177.9614 -0.8193 -177.4605 1.4446 0.8605 179.7655 178.3758 -2.2598 0.9104 -179.7251 -1.6434 118.8377 -122.3555 178.2796 -61.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768976 0.000000 2.769503 4.788807 0.000000 7.709215 6.472366 7.053386 0.000000 6.366044 5.104920 5.956420 1.396094 0.000000 4.153280 3.655341 3.655497 3.626919 2.398939 0.000000 1.363447 2.394527 2.394603 6.359025 5.030809 2.789833 0.000000 2.388807 1.362422 3.664144 5.624255 4.247709 2.415876 1.394920 0.000000 2.389055 3.664240 1.362244 5.966576 4.774683 2.416182 1.395023 2.416124 0.000000 3.660919 2.381261 4.152232 4.241634 2.875147 1.394799 2.416186 1.394913 2.790031 0.000000 3.660967 4.152112 2.381165 4.685979 3.608352 1.395028 2.416072 2.789732 1.394913 2.416124 0.000000 5.607776 4.848866 4.849059 2.259097 1.316490 1.454497 4.244330 3.746753 3.747055 2.467665 2.467954 0.000000 6.497332 6.142571 5.162535 2.641934 2.479898 2.578199 5.170468 4.950368 4.349320 3.803097 2.978784 1.532550 0.000000 1.425661 2.908508 3.812888 8.316560 6.937208 4.964899 2.378126 2.978349 3.455266 4.285840 4.629891 6.381680 7.443365 0.000000 4.193447 1.426096 6.029298 6.148977 4.875795 4.091048 3.674805 2.378143 4.792797 2.696668 4.958480 4.959341 6.354834 4.229099 0.000000 3.394524 5.510564 1.426214 7.619714 6.552433 4.455313 3.233133 4.466321 2.378141 4.964596 3.217750 5.560714 5.910176 3.987085 6.754578 0.000000 4.563718 2.663808 5.235601 3.870581 2.565335 2.124036 3.415896 2.180385 3.873615 1.084457 3.380241 2.636949 4.067940 5.041256 2.367474 6.020373 0.000000 4.525849 5.238514 2.595071 4.756731 3.928951 2.169598 3.391112 3.876115 2.139488 3.410107 1.086801 2.709123 2.676638 5.508877 6.019775 3.257804 4.283868 0.000000 7.338795 6.724062 6.151749 2.435555 2.710570 3.377118 6.009618 5.638819 5.298867 4.409272 3.965167 2.167065 1.094224 8.303480 6.755720 6.972149 4.453818 3.730815 0.000000 6.993388 6.821175 5.390390 2.823428 2.889275 3.175572 5.688420 5.585291 4.730959 4.478765 3.353357 2.155241 1.093568 7.857969 7.081646 5.904804 4.787536 2.796281 1.785563 0.000000 6.119452 6.120521 4.578775 3.698455 3.367019 2.686982 4.870123 4.873862 3.928231 3.937790 2.679892 2.189248 1.092645 7.212309 6.517051 5.470248 4.400176 2.257045 1.755099 1.785347 0.000000 2.073018 2.557921 4.739704 8.607042 7.211299 5.396555 2.940269 3.122245 4.216919 4.470751 5.293465 6.780238 7.942025 1.093508 3.734207 5.047891 5.046000 6.259567 8.714866 8.450184 7.755883 0.000000 2.100900 3.033457 3.889903 7.824074 6.463167 4.681715 2.521801 2.958433 3.427396 4.065995 4.418846 6.016826 7.150587 1.095710 4.206388 3.815618 4.785952 5.265544 8.047028 7.454618 7.053287 1.797616 0.000000 2.046702 3.975470 4.080831 9.281814 7.918389 5.872887 3.214744 4.019862 4.072962 5.313938 5.354142 7.297758 8.266663 1.094061 5.290142 4.035116 6.112909 6.122837 9.169917 8.623068 7.964033 1.769849 1.772984 0.000000 4.693439 2.094496 6.288536 5.819834 4.645779 4.023905 4.038415 2.722409 5.014912 2.711683 5.009014 4.722768 6.014655 5.000176 1.095403 7.184404 2.191866 6.027165 6.266881 6.855464 6.156102 4.552010 5.072142 6.056995 0.000000 4.692921 2.094507 6.285796 5.649866 4.406535 4.019244 4.036798 2.720203 5.012284 2.707216 5.005164 4.717320 6.208412 4.582062 1.095276 6.851955 2.195476 6.016010 6.620033 6.822278 6.537543 4.204790 4.291104 5.650538 1.821427 0.000000 4.670780 2.036887 6.824220 7.161364 5.920001 5.171435 4.430785 3.272535 5.666796 3.776978 5.972254 6.051829 7.444420 4.487470 1.095045 7.506425 3.444882 7.046710 7.821526 8.176452 7.587791 3.753630 4.563142 5.465695 1.758302 1.758152 0.000000 2.966930 5.118650 2.082175 7.966555 6.802085 4.740002 3.080007 4.271515 2.686456 4.973653 3.702376 5.950438 6.535278 3.197954 6.392543 1.094334 5.988795 3.987097 7.590837 6.570043 6.198306 4.287530 2.943102 3.150071 6.968137 6.466057 7.038959 0.000000 4.170488 5.892945 2.079772 7.051098 6.093011 4.257485 3.719019 4.750977 2.690089 4.971943 3.063360 5.151485 5.424497 4.688762 7.004101 1.094752 5.971142 2.873053 6.514036 5.242920 5.110087 5.726602 4.300618 4.857168 7.417147 6.949167 7.836623 1.793883 0.000000 4.084975 6.443289 2.051000 8.553643 7.541519 5.429881 4.133285 5.440068 3.282096 5.982898 4.119715 6.490077 6.674382 4.681854 7.736313 1.093422 7.051989 4.001286 7.723173 6.626493 6.128930 5.749581 4.638480 4.511602 8.145574 7.892093 8.450517 1.776901 1.777436 0.000000 8.180825 6.686628 7.757975 0.972099 1.854547 4.249994 6.861716 5.993497 6.613126 4.627324 5.405804 3.017437 3.602003 8.661978 6.184448 8.271013 4.073728 5.573399 3.369224 3.750525 4.647939 8.872464 8.116684 9.657573 5.885696 5.568089 7.127909 8.521111 7.701934 9.246305 0.000000 0.7171054 0.3565546 0.2513920 -9.95995 -9.95244 -9.95177 -9.94964 -9.93744 -9.93671 -9.93209 -9.91121 -9.89455 -9.89375 -9.88737 -1.01221 -1.00059 -0.98070 -0.96371 -0.80903 -0.77556 -0.70266 -0.69315 -0.65741 -0.65082 -0.62954 -0.62037 -0.56525 -0.54353 -0.51349 -0.48443 -0.46687 -0.46188 -0.44822 -0.43229 -0.42575 -0.42113 -0.41498 -0.39808 -0.39739 -0.39049 -0.38732 -0.38172 -0.37243 -0.35404 -0.34284 -0.33746 -0.33307 -0.32775 -0.30317 -0.29377 -0.27877 -0.27497 -0.23533 -0.21900 -0.21758 -0.21189 -0.19849 -0.18086 -0.05924 -0.02294 0.01198 0.03665 0.04562 0.06951 0.07900 0.08903 0.09616 0.10065 0.10367 0.12680 0.12875 0.14355 0.15113 0.15681 0.15863 0.16697 0.17168 0.17515 0.17559 0.17951 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80317 -18.79603 -18.77149 -18.76705 -14.03729 -9.95995 -9.95244 -9.95177 -9.94964 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4.846894 2.464014 1.421986 2.449982 0.000000 3.767009 2.477625 4.230762 4.254056 2.787926 1.424720 2.475286 1.404220 2.836336 0.000000 3.738060 4.216419 2.362607 4.829139 3.676476 1.410658 2.462073 2.812202 1.417656 2.443330 0.000000 5.755507 5.009200 4.874940 2.312705 1.325162 1.489945 4.354347 3.817331 3.826076 2.532416 2.516637 0.000000 6.633060 6.348321 5.077584 2.723499 2.512178 2.603765 5.274563 5.053785 4.381485 3.909673 2.964930 1.514329 0.000000 1.479426 2.929661 4.058760 8.656620 7.209074 5.187567 2.464976 3.130758 3.589698 4.476683 4.814441 6.653176 7.632774 0.000000 4.240173 1.465346 6.202029 6.294078 4.943599 4.281292 3.736813 2.452130 4.898982 2.858702 5.104631 5.211953 6.682249 4.296270 0.000000 2.818569 5.309795 1.473047 8.506864 7.290648 4.923820 3.045028 4.456443 2.499316 5.221165 3.701966 6.202255 6.473375 3.586859 6.727443 0.000000 4.666488 2.767793 5.320803 3.838211 2.424150 2.166570 3.473230 2.185355 3.927936 1.091858 3.422604 2.719461 4.225537 5.223172 2.550732 6.299840 0.000000 4.583639 5.306919 2.496775 4.969526 4.070266 2.194978 3.428285 3.903952 2.144637 3.450610 1.092579 2.766073 2.608687 5.687170 6.181918 3.899965 4.346067 0.000000 7.671790 7.167146 6.173817 2.233264 2.649309 3.519737 6.296303 5.943243 5.465740 4.692557 4.048257 2.161851 1.098984 8.642196 7.329930 7.568645 4.798466 3.695726 0.000000 6.626336 6.608166 4.811576 3.473764 3.221487 2.910408 5.306767 5.267929 4.283813 4.259917 2.939899 2.165238 1.105518 7.536819 7.080732 6.113582 4.705812 2.384485 1.791788 0.000000 6.535518 6.542009 4.773224 3.508404 3.238909 2.883809 5.259640 5.218658 4.251709 4.222640 2.916159 2.164044 1.104964 7.690334 6.988101 6.227206 4.669239 2.387596 1.793757 1.782516 0.000000 2.132476 2.250884 4.835780 8.433344 6.973787 5.207638 2.771663 2.900064 4.094378 4.237305 5.132516 6.615918 7.760413 1.101613 3.443879 4.576297 4.787366 6.111480 8.703442 7.755862 7.908588 0.000000 2.135645 3.538168 3.971423 8.677059 7.273378 5.247396 2.773631 3.506710 3.619772 4.694187 4.788894 6.661828 7.550504 1.108498 4.853535 3.366487 5.472418 5.569659 8.560593 7.301142 7.696744 1.812503 0.000000 2.060468 3.778621 4.597843 9.682390 8.231696 6.163850 3.341005 4.100115 4.373721 5.476871 5.690961 7.645723 8.578749 1.100917 5.094086 3.868166 6.221642 6.504528 9.608721 8.485509 8.551950 1.810609 1.809378 0.000000 4.691414 2.129848 6.394770 5.844132 4.563769 4.160115 4.064200 2.751472 5.072590 2.827142 5.099031 4.926044 6.386395 5.034619 1.106531 7.096711 2.356903 6.131329 6.960086 6.943729 6.613027 4.294994 5.662828 5.796027 0.000000 4.818429 2.134005 6.515325 5.852939 4.567945 4.229504 4.141604 2.791830 5.169114 2.855951 5.195532 4.985496 6.480070 4.755805 1.107028 7.077858 2.328093 6.235687 7.048338 6.814552 6.953859 3.904281 5.090314 5.660165 1.808134 0.000000 4.642617 2.048462 6.950671 7.340074 6.018331 5.350482 4.441795 3.329496 5.725201 3.932094 6.087734 6.311533 7.778550 4.455352 1.100142 7.309323 3.644308 7.175701 8.427770 8.165424 8.061039 3.465104 5.104493 5.086703 1.806400 1.806390 0.000000 2.392018 5.123681 2.134326 9.032268 7.747781 5.368266 3.065725 4.487988 2.916437 5.452679 4.259478 6.734459 7.137864 3.196189 6.574688 1.100670 6.502597 4.606318 8.235956 6.909169 6.829251 4.224025 3.263443 3.225033 6.932708 7.076391 7.032812 0.000000 2.839215 5.127732 2.137022 8.541774 7.299890 5.000555 3.062894 4.366709 2.751558 5.173648 3.919428 6.292520 6.668138 3.179152 6.529639 1.107407 6.206454 4.221800 7.745900 6.215407 6.601850 4.151483 2.647782 3.566122 7.050268 6.756968 7.077365 1.803561 0.000000 3.899591 6.399170 2.045924 9.114643 7.993940 5.668075 4.094830 5.490888 3.339722 6.143999 4.339174 6.821287 6.869490 4.625694 7.805645 1.101573 7.231677 4.274069 7.943789 6.415955 6.547292 5.644526 4.330539 4.802120 8.141688 8.134047 8.406486 1.814519 1.806011 0.000000 8.329923 6.721562 7.926886 0.991000 1.930725 4.311451 6.971707 5.981816 6.774528 4.593159 5.565610 3.083600 3.697654 9.019615 6.227718 9.206200 3.955793 5.824795 3.212346 4.424033 4.458630 8.680882 9.079081 10.051970 5.743562 5.714907 7.213309 9.677928 9.193204 9.878644 0.000000 0.7391813 0.3321573 0.2333147 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= 185 185 185 185 185 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 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 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= 8001 NPrTT= 40851 LenC2= 7226 LenP2D= 23729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.471025795326 -782.532612732620 -0.061586937294 -782.659879441533 -0.127266708912 -782.359752767152 0.300126674381 -782.673093551715 -0.313340784563 -782.706379061519 -0.033285509804 -782.706550762040 -0.000171700521 -782.706592464935 -0.000041702895 -782.706594594245 -0.000002129310 -782.706694507260 -0.000099913015 -782.706694343365 0.000000163895 -782.706694726511 -0.000000383146 -782.706694781309 -0.000000054798 -782.706694810749 -0.000000029440 -782.706694811774 -0.000000001025 -782.706694811805 -0.000000000031 -782.706694811817 -0.000000000013 -782.706694812 17 7.803032356788e+02 -4.091323587669e+03 1.398264328807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16325443e-01 -6.94326379e-01 -1.18359714e+00 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 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 -0.018723864 0.018469793 0.018518803 -0.034985457 -0.008730855 0.002217432 -0.013890539 0.021570354 0.026236078 0.028913199 0.015189191 0.007692965 -0.042510507 -0.013939011 -0.003761832 0.006840553 -0.001846841 -0.001874220 -0.006609531 -0.006790747 -0.002118917 0.034415702 -0.003919706 -0.001003489 0.015426176 -0.006862982 -0.002648003 0.006017411 -0.001837290 -0.001651231 0.002340421 0.010083098 0.002299962 0.024224512 0.019465240 0.010839258 -0.007747848 -0.008535254 -0.001597665 -0.016310347 -0.011480658 -0.011828091 -0.002681656 -0.021621740 -0.000487401 -0.005916048 0.005776943 -0.010813469 0.001890236 -0.003101730 -0.000542705 0.001289555 0.004477082 0.000648881 0.007568160 -0.001504739 -0.001513032 0.005796763 0.006387789 -0.002939293 -0.005745063 0.002405231 0.001279377 0.001255370 -0.008170431 -0.001775036 0.004782362 -0.001408616 -0.006238363 -0.005822298 0.004885696 0.000956747 0.008294248 0.001441391 0.003051946 0.008416898 0.001747482 -0.003860363 -0.006597210 -0.001750114 0.000415523 -0.004821476 -0.004951023 -0.007156634 0.006528287 0.002110471 -0.007900562 -0.002547536 0.003553556 0.003750058 0.010909526 -0.011111579 -0.008196727 0.042510507 0.011463823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.734479348390 -782.734506989930 -0.000027641540 -782.734506739838 0.000000250092 -782.734507127522 -0.000000387684 -782.734507146248 -0.000000018727 -782.734507153319 -0.000000007071 -782.734507154041 -0.000000000722 -782.734507154084 -0.000000000043 -782.734507154089 -0.000000000005 -782.734507154 9 7.790999006579e+02 -4.047128423005e+03 1.377095520322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85943 0.93993 0.91345 0.98838 1.30171 1.13969 0.21553 0.42484 0.37534 1.13231 0.85938 0.94194 0.90775 1.16828 0.95102 1.31318 0.37838 0.15284 0.48444 1.13231 0.85941 0.94212 0.90130 1.07500 1.09405 1.26434 0.24649 0.31938 0.45146 1.13252 0.85925 0.96369 0.93481 0.92209 1.11855 1.33672 0.26847 0.34901 0.55063 1.16022 0.82978 0.92485 0.83073 0.73464 1.12379 0.89738 0.02452 0.28749 0.30585 1.17435 0.81387 0.75126 0.47080 0.89004 0.92409 0.79140 -0.11300 -0.34547 0.21439 1.17433 0.81396 0.75618 0.35259 0.75662 0.92651 0.87952 -0.02468 0.07728 0.23601 1.17442 0.81386 0.76911 0.32951 0.92240 0.78793 0.82938 -0.06357 -0.07598 0.21886 1.17442 0.81389 0.76827 0.33991 0.91359 0.80056 0.82541 -0.07143 -0.02172 0.21187 1.17424 0.81400 0.73816 0.58461 0.90402 0.93885 0.81423 0.14550 0.16317 0.27342 1.17429 0.81395 0.74276 0.60167 0.89958 0.94269 0.79967 0.13700 0.17155 0.26308 1.17444 0.81391 0.77216 0.37344 0.90734 0.87787 0.76045 -0.03555 0.04178 0.21553 1.17415 0.81431 0.72217 0.72535 0.94837 0.87371 0.92411 0.24600 0.16944 0.20322 1.17438 0.81430 0.74822 0.68974 0.89153 0.93167 0.80165 0.16969 0.18052 0.12028 1.17435 0.81430 0.74865 0.68793 0.91115 0.75415 0.96777 0.17922 0.10524 0.19128 1.17438 0.81431 0.75075 0.68059 0.74333 0.96453 0.91720 0.08996 0.19141 0.17261 0.51068 0.20492 0.51289 0.22355 0.50529 0.21164 0.50589 0.25537 0.50602 0.25228 0.50826 0.22442 0.51276 0.28435 0.51448 0.25645 0.51107 0.25740 0.51182 0.26403 0.51331 0.24662 0.51074 0.23640 0.51342 0.28358 0.51422 0.25985 0.48553 0.14735 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 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 -0.290622 -0.289517 -0.285873 -0.435731 -0.119250 0.428273 0.051687 0.294080 0.245226 -0.550191 -0.546236 0.098626 -0.800833 -0.521966 -0.534032 -0.499072 0.284396 0.263560 0.283072 0.238743 0.241705 0.267315 0.202896 0.229071 0.231530 0.224150 0.240069 0.252861 0.202999 0.225933 0.367127 0.00000 -2.99679392e-01 -7.63017221e-01 -7.87404410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7617 -1.9394 -2.0014 2.8891 -84.6968 -79.7347 -96.0908 -4.7024 7.1012 -1.4935 2.1440 7.1061 -9.2500 -4.7024 7.1012 -1.4935 -35.6057 -48.6486 12.3541 1.3660 -14.3975 -16.9332 -13.4725 -0.6049 -0.6020 3.7310 -3392.3405 -1615.5510 -194.2129 -182.4511 -120.9243 17.3310 -29.2872 -179.9004 -10.9306 -758.6875 -662.3875 -339.0029 -6.3541 -40.9036 19.7800 0 -782.7345072 6.801E-9 5.344E-5 1.594001,5.2831743,-6.8771753,-3.496106,5.2795405,-1.1103762 C01 [X(C11H15N1O4)] -0.2996794 -0.7630172 -0.7874044 @ 0.000012206 -0.000018610 -0.000045551 -0.000153660 -0.000019342 -0.000020144 -0.000140202 0.000115689 -0.000086399 0.000037499 0.000067803 0.000030331 -0.000086092 -0.000037984 -0.000066290 -0.000093721 -0.000033081 0.000010198 -0.000048552 0.000013498 -0.000032429 0.000106387 0.000110376 0.000025216 0.000105103 -0.000155559 0.000074329 0.000001369 0.000003855 0.000022840 -0.000065776 0.000033578 -0.000054527 0.000149101 0.000061819 0.000015915 -0.000055139 -0.000068161 -0.000015001 0.000047419 0.000029171 0.000069213 0.000028031 -0.000106236 0.000006371 0.000166766 0.000001224 0.000010007 -0.000004428 0.000017409 0.000001176 0.000016914 -0.000013992 0.000012288 0.000011681 0.000010807 0.000001849 0.000009760 0.000007459 0.000011131 0.000011108 0.000005003 0.000005960 0.000008111 -0.000013945 -0.000011689 0.000001731 -0.000007049 -0.000006207 0.000011421 -0.000020402 -0.000007493 0.000010725 0.000010261 -0.000006582 0.000007772 0.000005357 0.000008160 0.000010173 0.000019180 -0.000000541 -0.000040979 -0.000014007 -0.000002360 -0.000030785 -0.000008735 0.000026141 -0.000018086 -0.000004331 0.000019800 -0.000015858 0.000008945 0.000004288 210.1219999999999 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000040570 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7926.inp" -scrdir="/scratch/" chk=000040570-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 000040570 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 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000273 0.000071 0.068119 0.016227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.773737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.1984919321 190 444 190 60 60 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781264 0.000000 2.935429 4.907362 0.000000 7.876654 6.572540 7.185561 0.000000 6.450889 5.120684 6.027282 1.467822 0.000000 4.266586 3.764291 3.682796 3.692645 2.383072 0.000000 1.407657 2.396258 2.513237 6.487407 5.073914 2.864444 0.000000 2.487542 1.406907 3.778633 5.657390 4.191928 2.450474 1.434442 0.000000 2.442940 3.698760 1.401011 6.119168 4.846895 2.464015 1.421987 2.449982 0.000000 3.767009 2.477625 4.230762 4.254056 2.787926 1.424720 2.475286 1.404219 2.836337 0.000000 3.738059 4.216419 2.362608 4.829139 3.676476 1.410658 2.462074 2.812202 1.417656 2.443330 0.000000 5.755506 5.009199 4.874941 2.312705 1.325162 1.489945 4.354347 3.817330 3.826076 2.532416 2.516636 0.000000 6.633060 6.348321 5.077585 2.723499 2.512177 2.603765 5.274563 5.053784 4.381485 3.909674 2.964930 1.514329 0.000000 1.479426 2.929662 4.058760 8.656620 7.209074 5.187567 2.464976 3.130758 3.589698 4.476683 4.814441 6.653176 7.632774 0.000000 4.240172 1.465346 6.202029 6.294078 4.943600 4.281293 3.736814 2.452131 4.898982 2.858702 5.104631 5.211953 6.682249 4.296270 0.000000 2.818570 5.309796 1.473047 8.506864 7.290648 4.923820 3.045029 4.456443 2.499316 5.221165 3.701966 6.202255 6.473376 3.586859 6.727444 0.000000 4.666488 2.767792 5.320803 3.838211 2.424151 2.166570 3.473230 2.185355 3.927936 1.091858 3.422604 2.719461 4.225537 5.223172 2.550732 6.299840 0.000000 4.583639 5.306919 2.496775 4.969526 4.070267 2.194979 3.428286 3.903951 2.144637 3.450610 1.092580 2.766073 2.608688 5.687170 6.181919 3.899965 4.346068 0.000000 7.671790 7.167146 6.173818 2.233264 2.649309 3.519737 6.296304 5.943243 5.465741 4.692558 4.048257 2.161852 1.098984 8.642196 7.329931 7.568646 4.798467 3.695726 0.000000 6.626336 6.608165 4.811576 3.473764 3.221486 2.910408 5.306767 5.267928 4.283813 4.259918 2.939899 2.165238 1.105518 7.536819 7.080732 6.113582 4.705812 2.384485 1.791787 0.000000 6.535518 6.542009 4.773225 3.508403 3.238909 2.883809 5.259640 5.218658 4.251709 4.222640 2.916159 2.164045 1.104964 7.690335 6.988101 6.227206 4.669240 2.387596 1.793757 1.782515 0.000000 2.132476 2.250884 4.835780 8.433343 6.973787 5.207637 2.771663 2.900064 4.094377 4.237304 5.132516 6.615917 7.760412 1.101613 3.443879 4.576298 4.787365 6.111480 8.703443 7.755861 7.908588 0.000000 2.135646 3.538169 3.971423 8.677059 7.273379 5.247396 2.773631 3.506710 3.619772 4.694187 4.788894 6.661828 7.550504 1.108498 4.853535 3.366488 5.472418 5.569660 8.560594 7.301142 7.696744 1.812503 0.000000 2.060467 3.778621 4.597843 9.682390 8.231696 6.163849 3.341004 4.100115 4.373720 5.476870 5.690961 7.645722 8.578748 1.100916 5.094086 3.868166 6.221641 6.504528 9.608721 8.485509 8.551950 1.810609 1.809377 0.000000 4.691413 2.129847 6.394770 5.844132 4.563769 4.160115 4.064200 2.751473 5.072590 2.827142 5.099031 4.926043 6.386394 5.034619 1.106532 7.096712 2.356902 6.131329 6.960086 6.943728 6.613027 4.294994 5.662829 5.796027 0.000000 4.818428 2.134004 6.515325 5.852939 4.567945 4.229504 4.141604 2.791830 5.169115 2.855951 5.195531 4.985496 6.480071 4.755805 1.107028 7.077858 2.328093 6.235687 7.048338 6.814552 6.953860 3.904280 5.090314 5.660164 1.808134 0.000000 4.642616 2.048462 6.950671 7.340074 6.018331 5.350482 4.441794 3.329496 5.725201 3.932094 6.087734 6.311532 7.778550 4.455352 1.100142 7.309324 3.644308 7.175701 8.427771 8.165424 8.061040 3.465103 5.104493 5.086702 1.806401 1.806390 0.000000 2.392019 5.123681 2.134325 9.032268 7.747781 5.368266 3.065725 4.487987 2.916436 5.452679 4.259478 6.734459 7.137864 3.196189 6.574688 1.100669 6.502597 4.606318 8.235956 6.909169 6.829251 4.224025 3.263443 3.225033 6.932708 7.076391 7.032812 0.000000 2.839215 5.127733 2.137021 8.541773 7.299890 5.000555 3.062894 4.366708 2.751557 5.173648 3.919428 6.292519 6.668138 3.179153 6.529639 1.107407 6.206454 4.221799 7.745900 6.215406 6.601849 4.151484 2.647783 3.566122 7.050268 6.756968 7.077365 1.803561 0.000000 3.899591 6.399170 2.045924 9.114643 7.993940 5.668075 4.094830 5.490887 3.339721 6.143998 4.339175 6.821287 6.869491 4.625693 7.805645 1.101572 7.231677 4.274069 7.943790 6.415955 6.547293 5.644525 4.330539 4.802119 8.141688 8.134047 8.406486 1.814518 1.806011 0.000000 8.329922 6.721562 7.926886 0.991001 1.930725 4.311451 6.971707 5.981815 6.774529 4.593160 5.565610 3.083601 3.697653 9.019616 6.227718 9.206200 3.955794 5.824796 3.212347 4.424033 4.458631 8.680882 9.079081 10.051969 5.743562 5.714907 7.213309 9.677928 9.193203 9.878645 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,16,14,10,11,12,6,8,9,7,5,4,2,3,1/E:(2,3)(5,6)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:31OOOON2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s3s7;s6s8;s6s9;s5s6;s12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7391813 0.3321573 0.2333147 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= 8001 NPrTT= 40851 LenC2= 7226 LenP2D= 23729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.514726965745 -782.560906136339 -0.046179170594 -782.684003242044 -0.123097105705 -782.341544801361 0.342458440683 -782.697178415288 -0.355633613927 -782.734150018661 -0.036971603374 -782.734391609584 -0.000241590923 -782.734437019822 -0.000045410238 -782.734439508032 -0.000002488209 -782.734540578613 -0.000101070582 -782.734540445099 0.000000133515 -782.734540877193 -0.000000432094 -782.734540946593 -0.000000069400 -782.734540987927 -0.000000041334 -782.734540991379 -0.000000003452 -782.734540991435 -0.000000000056 -782.734540991442 -0.000000000007 -782.734540991 17 7.790998129266e+02 -4.047128240874e+03 1.377095395024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 5.89D+02 1.75D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.88D+02 2.52D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 7.71D-01 1.27D-01. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.80D-04 1.32D-03. 64 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.86D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.38D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 1.03D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.427 10.102 167.756 0.659 1.536 77.309 425.928 39.651 320.069 13.100 8.887 123.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.800S Sun May 7 03:10:51 2017 -18.79594 -18.79526 -18.78177 -18.78007 -14.04040 -9.96541 -9.96210 -9.95797 -9.95191 -9.94447 -9.93725 -9.93721 -9.91853 -9.89743 -9.89637 -9.89121 -0.97462 -0.97385 -0.95966 -0.94290 -0.80479 -0.76615 -0.69233 -0.68455 -0.65638 -0.64691 -0.62180 -0.61273 -0.55789 -0.53676 -0.50262 -0.46981 -0.45875 -0.45003 -0.43948 -0.41999 -0.41742 -0.41143 -0.40531 -0.39043 -0.38920 -0.38504 -0.38333 -0.37889 -0.36419 -0.34652 -0.34112 -0.33175 -0.32577 -0.32309 -0.30112 -0.29606 -0.28086 -0.27413 -0.26500 -0.22758 -0.22382 -0.21397 -0.18738 -0.17844 -0.06706 -0.02030 0.01272 0.01786 0.02624 0.05113 0.06314 0.07519 0.09021 0.09448 0.10299 0.11615 0.12192 0.13799 0.14928 0.15119 0.16199 0.16515 0.16887 0.17136 0.17204 0.18396 0.18623 0.18762 0.19333 0.20512 0.21764 0.22100 0.23530 0.24757 0.24935 0.25844 0.26205 0.26310 0.27239 0.28681 0.29516 0.29971 0.30185 0.31207 0.31542 0.32435 0.33991 0.34330 0.35730 0.35887 0.37175 0.38082 0.38453 0.40780 0.41208 0.42608 0.43711 0.44228 0.44643 0.45848 0.46566 0.48424 0.48771 0.51593 0.53480 0.55534 0.57491 0.58264 0.59520 0.59889 0.62620 0.64245 0.65929 0.67896 0.68328 0.69415 0.74913 0.75330 0.77094 0.80067 0.82070 0.83920 0.84414 0.85097 0.86602 0.87922 0.91008 0.91307 0.92482 0.93961 0.97009 0.98966 1.02230 1.03327 1.04982 1.05940 1.07850 1.08207 1.08516 1.10440 1.11604 1.13166 1.14182 1.14685 1.16864 1.17854 1.19501 1.21708 1.23748 1.25435 1.31197 1.36516 1.42728 1.44475 1.63280 1.73512 1.76090 1.82264 22.28651 22.50764 22.51926 22.53405 22.54256 22.58956 22.62657 22.65065 22.69854 22.73519 22.80131 31.49294 41.45252 41.54580 41.55823 41.58192 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 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 -0.290605 -0.289421 -0.285837 -0.435728 -0.119229 0.428408 0.051671 0.293858 0.245249 -0.550066 -0.546443 0.098608 -0.800807 -0.521903 -0.534142 -0.499099 0.284384 0.263575 0.283055 0.238746 0.241709 0.267324 0.202861 0.229051 0.231571 0.224194 0.240075 0.252862 0.203008 0.225944 0.367126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.290605 -0.289421 -0.285837 -0.068602 -0.119229 0.428408 0.051671 0.293858 0.245249 -0.265682 -0.282868 0.098608 -0.037298 0.177333 0.161698 0.182715 0.00000 -3.22949075e-01 8.00667777e-01 7.39133864e-01 2.27426689e+02 1.01019392e+01 1.67756205e+02 6.59147696e-01 1.53626100e+00 7.73093180e+01 -4.8681 -2.6623 -0.0003 0.0006 0.0008 7.1387 33.1822 46.3363 66.0698 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 33.1452 46.3015 66.0526 88.1104 105.9258 117.3615 133.6270 144.2212 150.1722 179.6830 194.1055 213.4636 225.1348 261.9457 279.0096 282.7819 293.4655 309.9789 345.4030 356.6142 393.7918 415.2660 443.3245 482.3302 515.8020 528.7967 580.0418 627.2467 654.7010 675.7758 715.6282 750.7236 836.0802 863.1326 869.7614 879.6742 910.3902 948.1872 985.0327 1004.6459 1036.9788 1071.0667 1090.8039 1107.9153 1109.0864 1113.6990 1147.7405 1154.6262 1159.9679 1184.2136 1224.8249 1230.4261 1274.5553 1350.5515 1375.7821 1387.8834 1405.4700 1420.2911 1440.2978 1442.9662 1451.6514 1453.2923 1464.5585 1465.3510 1470.4604 1472.2839 1480.2035 1484.2724 1485.6508 1558.6459 1591.4352 1605.8145 2964.5973 2966.2694 2974.2819 2992.8906 3056.4438 3070.6447 3078.6989 3085.6943 3123.6787 3123.7900 3125.1557 3133.5605 3177.8481 3180.6834 3574.6059 3.5586 3.1701 3.6688 3.4755 1.9005 3.6011 3.3480 1.0880 1.4675 1.6895 2.1993 1.6722 4.5461 2.5580 4.7080 2.4945 4.0465 4.5363 4.8619 3.9757 2.0277 2.8256 2.7967 5.1011 3.1778 5.5138 4.7364 5.5514 3.8247 4.0388 4.2437 3.8147 6.5580 1.4806 6.4454 1.6982 9.1275 9.0900 2.3996 3.4739 1.5854 4.7365 2.1420 1.2468 1.2427 1.2584 1.4660 1.3898 1.5664 3.6212 1.7795 1.5099 1.8523 3.9224 2.3441 1.5660 3.2468 1.2250 1.3162 1.2636 1.0829 1.1060 1.1023 1.0498 1.3791 1.0544 1.0482 1.0854 1.8614 5.7231 7.1382 6.5300 1.0357 1.0332 1.0353 1.0387 1.1040 1.0973 1.0945 1.0958 1.1011 1.1050 1.1048 1.0971 1.0904 1.0913 1.0673 0.0023 0.0040 0.0094 0.0159 0.0126 0.0292 0.0352 0.0133 0.0195 0.0321 0.0488 0.0449 0.1358 0.1034 0.2159 0.1175 0.2053 0.2568 0.3418 0.2979 0.1853 0.2871 0.3239 0.6992 0.4981 0.9084 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