Gaussian 09 GINC-KIMIK2030 CBGUSER 000228223 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6264.inp" -scrdir="/scratch/" chk=000228223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228223 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 14 17 15 18 16 19 14 15 16 8 9 10 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40 1.3786 1.4525 1.3786 1.4525 1.3786 1.4525 1.2084 1.2084 1.2084 1.4965 1.4965 1.4965 1.538 1.1114 1.1159 1.538 1.1114 1.1159 1.538 1.1114 1.1159 1.4997 1.1158 1.1116 1.4997 1.1158 1.1116 1.4997 1.1158 1.1116 1.0951 1.0952 1.094 1.0951 1.0952 1.094 1.0951 1.0952 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 14 15 16 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 8 8 8 14 14 26 9 9 9 15 15 28 10 10 10 16 16 30 1 1 4 2 2 5 3 3 6 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 4 11 11 5 12 12 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.8962 116.8964 116.896 111.8661 111.8637 111.8647 108.2024 113.4869 109.8376 110.2136 109.0033 106.0217 108.1982 113.4876 109.844 110.2133 109.0042 106.0185 108.1998 113.4869 109.842 110.2128 109.0052 106.0191 110.8165 109.9857 111.4833 109.3166 110.7399 104.2936 110.8158 109.9869 111.4816 109.3198 110.7411 104.2906 110.8179 109.9866 111.4826 109.3182 110.7387 104.2916 121.8637 108.4221 129.7135 121.8635 108.4226 129.7132 121.8632 108.4226 129.7135 102.6737 110.2266 108.8637 112.0031 111.9932 110.7602 102.6739 110.2271 108.8632 112.003 111.9933 110.7602 102.6737 110.2269 108.8636 112.0031 111.9932 110.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 10 10 30 30 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 11 32 33 34 5 12 35 36 37 6 13 38 39 40 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 -1.3712 178.3498 168.4466 48.9673 -72.7066 -1.3701 178.3512 168.4374 48.9579 -72.7159 -1.3695 178.3516 168.4441 48.9647 -72.7092 83.0011 -39.6464 -158.1154 -150.5991 86.7535 -31.7156 -150.5614 86.7942 -31.6757 83.0393 -39.6051 -158.075 83.0354 -39.6091 -158.0778 -150.564 86.7915 -31.6773 165.549 44.5624 -70.6178 -69.8302 169.1831 54.003 46.1381 -74.8486 169.9713 165.6432 44.6523 -70.5238 -69.7382 169.2709 54.0948 46.2265 -74.7644 170.0595 165.5225 44.5324 -70.6453 -69.8591 169.1509 53.9731 46.1067 -74.8833 169.9389 160.6779 -19.63 -77.9406 101.7514 36.4199 -143.888 160.6911 -19.6166 -77.9244 101.7679 36.4349 -143.8728 160.7342 -19.5737 -77.8814 101.8107 36.477 -143.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10064 LenP2D= 31053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.47D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00126 0.00262 0.00265 0.00312 0.00416 0.00505 0.00534 0.00770 0.00774 0.00989 0.00997 0.01973 0.01975 0.01985 0.02143 0.03078 0.03734 0.03852 0.04029 0.04198 0.04488 0.04509 0.04615 0.04859 0.05040 0.05348 0.05364 0.05374 0.05416 0.05445 0.09080 0.09135 0.09202 0.09392 0.09405 0.09457 0.10154 0.10155 0.10192 0.10542 0.10642 0.10646 0.12623 0.12740 0.12776 0.12902 0.13066 0.13123 0.15443 0.15999 0.16000 0.16000 0.16000 0.16016 0.16024 0.16059 0.16523 0.17927 0.19579 0.20304 0.21915 0.21941 0.21970 0.22459 0.23439 0.24916 0.24996 0.24998 0.25003 0.25010 0.25024 0.25151 0.26810 0.28518 0.28705 0.28852 0.30003 0.31433 0.31981 0.32000 0.32001 0.32029 0.32050 0.32395 0.32406 0.32418 0.32435 0.32451 0.32459 0.32502 0.32546 0.32683 0.32798 0.33198 0.33997 0.34220 0.34221 0.34232 0.34233 0.34244 0.34291 0.34355 0.34356 0.34685 0.37915 0.37919 0.39811 0.47978 0.49361 0.49365 0.85013 1.00691 1.00695 RFO step: Lambda=-1.89934452D-07. 1 2 3 0.00169793 0.00000189 0.00000000 0.00000135 0.00000011 0.00000011 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 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.64219 2.80429 2.64217 2.80431 2.64220 2.80427 2.36822 2.36821 2.36819 2.80838 2.80841 2.80850 2.91539 2.11088 2.08470 2.91546 2.11092 2.08475 2.91533 2.11091 2.08473 2.86995 2.09339 2.08523 2.86966 2.09340 2.08516 2.86988 2.09347 2.08524 2.07646 2.08422 2.08452 2.07646 2.08430 2.08446 2.07644 2.08421 2.08453 2.01844 2.01836 2.01861 1.96607 1.96587 1.96607 1.95210 1.95334 1.90219 1.91500 1.88301 1.85423 1.95111 1.95320 1.90212 1.91485 1.88416 1.85456 1.95137 1.95296 1.90227 1.91534 1.88319 1.85483 1.95348 1.89203 1.96694 1.88886 1.90038 1.85820 1.95287 1.89238 1.96538 1.89060 1.90078 1.85803 1.95342 1.89255 1.96651 1.88948 1.90021 1.85774 2.14263 1.93311 2.20726 2.14258 1.93320 2.20720 2.14274 1.93288 2.20738 1.82832 1.92405 1.92502 1.94082 1.94095 1.90398 1.82833 1.92374 1.92568 1.94036 1.94125 1.90381 1.82831 1.92391 1.92531 1.94072 1.94096 1.90394 -0.02415 3.09828 -3.13354 1.06021 -1.04346 -0.02067 3.10046 -3.12143 1.07303 -1.03066 -0.02222 3.10017 -3.13217 1.06178 -1.04193 1.35925 -0.79775 -2.84343 -2.67667 1.44952 -0.59617 -2.68339 1.44384 -0.60212 1.35263 -0.80332 -2.84928 1.35307 -0.80354 -2.84979 -2.68285 1.44372 -0.60252 2.97570 0.89370 -1.15847 -1.12904 3.07215 1.01998 0.88390 -1.19810 3.03292 2.99050 0.90648 -1.14478 -1.11524 3.08393 1.03267 0.89864 -1.18538 3.04654 2.98675 0.90367 -1.14802 -1.11875 3.08136 1.02967 0.89518 -1.18790 3.04360 2.74796 -0.41366 -1.45136 1.67020 0.56175 -2.59988 2.75383 -0.40916 -1.44429 1.67590 0.56975 -2.59324 2.74944 -0.41223 -1.44886 1.67265 0.56394 -2.59773 -0.00007 0.00008 -0.00007 0.00008 -0.00007 0.00008 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00006 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00003 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0.00006 -0.00012 -0.00005 -0.00009 -0.00006 0.00007 0.00006 0.00007 -0.00005 -0.00008 -0.00007 0.00005 0.00009 0.00005 -0.00005 -0.00007 -0.00009 0.00008 0.00007 0.00005 0.00050 -0.00055 -0.00007 -0.00007 -0.00006 -0.00066 0.00066 0.00045 0.00046 0.00049 -0.00006 0.00007 -0.00011 -0.00013 -0.00010 0.00008 0.00011 0.00008 -0.00001 0.00003 0.00000 -0.00033 -0.00024 -0.00024 -0.00024 -0.00016 -0.00016 -0.00027 -0.00019 -0.00023 -0.00032 -0.00024 -0.00029 -0.00011 -0.00005 -0.00003 -0.00013 -0.00007 -0.00006 -0.00015 -0.00009 -0.00007 -0.00001 0.00003 0.00009 -0.00009 -0.00005 0.00001 -0.00011 -0.00008 -0.00002 -0.00046 -0.00037 -0.00035 -0.00052 -0.00043 -0.00041 -0.00056 -0.00046 -0.00045 -0.00171 -0.00280 -0.00183 -0.00292 -0.00176 -0.00285 -0.00165 -0.00026 -0.00165 -0.00026 -0.00170 -0.00031 -0.00188 -0.00174 -0.00201 -0.00186 -0.00197 -0.00182 2.64204 2.80443 2.64202 2.80445 2.64204 2.80442 2.36818 2.36817 2.36815 2.80842 2.80848 2.80851 2.91543 2.11090 2.08472 2.91544 2.11093 2.08477 2.91537 2.11092 2.08476 2.87002 2.09340 2.08522 2.86974 2.09340 2.08518 2.86996 2.09347 2.08524 2.07644 2.08420 2.08450 2.07644 2.08428 2.08444 2.07642 2.08419 2.08451 2.01856 2.01848 2.01873 1.96608 1.96583 1.96603 1.95217 1.95331 1.90221 1.91495 1.88297 1.85426 1.95113 1.95315 1.90219 1.91480 1.88418 1.85455 1.95142 1.95293 1.90234 1.91526 1.88315 1.85484 1.95339 1.89196 1.96697 1.88889 1.90047 1.85820 1.95285 1.89241 1.96538 1.89057 1.90087 1.85796 1.95334 1.89249 1.96657 1.88948 1.90031 1.85773 2.14268 1.93318 2.20712 2.14265 1.93325 2.20710 2.14280 1.93295 2.20726 1.82827 1.92397 1.92496 1.94089 1.94101 1.90404 1.82828 1.92366 1.92561 1.94041 1.94133 1.90386 1.82827 1.92383 1.92523 1.94080 1.94103 1.90399 -0.02365 3.09773 -3.13361 1.06014 -1.04352 -0.02133 3.10112 -3.12098 1.07348 -1.03017 -0.02228 3.10024 -3.13228 1.06165 -1.04203 1.35933 -0.79763 -2.84334 -2.67668 1.44954 -0.59617 -2.68372 1.44360 -0.60236 1.35239 -0.80348 -2.84943 1.35280 -0.80373 -2.85002 -2.68318 1.44348 -0.60281 2.97559 0.89365 -1.15850 -1.12917 3.07207 1.01993 0.88376 -1.19819 3.03285 2.99049 0.90651 -1.14469 -1.11533 3.08388 1.03268 0.89852 -1.18546 3.04652 2.98629 0.90330 -1.14837 -1.11927 3.08094 1.02926 0.89462 -1.18837 3.04315 2.74626 -0.41646 -1.45318 1.66728 0.55999 -2.60273 2.75218 -0.40942 -1.44594 1.67564 0.56806 -2.59355 2.74755 -0.41397 -1.45087 1.67079 0.56197 -2.59955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000022 0.008190 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.169448e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 14 17 15 18 16 19 14 15 16 8 9 10 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40 1.3982 1.484 1.3982 1.484 1.3982 1.484 1.2532 1.2532 1.2532 1.4861 1.4861 1.4862 1.5428 1.117 1.1032 1.5428 1.1171 1.1032 1.5427 1.117 1.1032 1.5187 1.1078 1.1035 1.5186 1.1078 1.1034 1.5187 1.1078 1.1035 1.0988 1.1029 1.1031 1.0988 1.103 1.103 1.0988 1.1029 1.1031 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 14 15 16 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 8 8 8 14 14 26 9 9 9 15 15 28 10 10 10 16 16 30 1 1 4 2 2 5 3 3 6 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 4 11 11 5 12 12 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.6481 115.6434 115.6578 112.6475 112.6361 112.6474 111.8473 111.9179 108.9873 109.7214 107.8884 106.2398 111.7903 111.9101 108.9836 109.7127 107.9542 106.2582 111.8053 111.8966 108.9919 109.7406 107.8986 106.274 111.9261 108.4051 112.6972 108.2238 108.884 106.4668 111.8914 108.4253 112.6081 108.3236 108.9066 106.457 111.9229 108.4352 112.6727 108.2594 108.874 106.4405 122.7638 110.7592 126.4667 122.7609 110.7642 126.4632 122.7702 110.746 126.4735 104.755 110.2401 110.2957 111.2007 111.2084 109.09 104.7554 110.2221 110.3331 111.1744 111.2254 109.0803 104.7547 110.2317 110.3123 111.1951 111.209 109.0875 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 10 10 30 30 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 4 11 32 33 34 5 12 35 36 37 6 13 38 39 40 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 -1.3839 177.5185 -179.5389 60.7458 -59.7858 -1.1842 177.6432 -178.8449 61.4799 -59.0523 -1.2731 177.6267 -179.4602 60.8357 -59.6981 77.8794 -45.7075 -162.9164 -153.362 83.0511 -34.1578 -153.7472 82.7258 -34.4988 77.5001 -46.0269 -163.2515 77.5253 -46.0395 -163.2807 -153.7161 82.7192 -34.522 170.4951 51.2051 -66.3753 -64.689 176.021 58.4406 50.644 -68.646 173.7736 171.3428 51.9373 -65.5912 -63.8985 176.696 59.1675 51.488 -67.9175 174.554 171.128 51.7764 -65.7765 -64.0994 176.5489 58.996 51.2899 -68.0617 174.3854 157.4467 -23.701 -83.1566 95.6957 32.1858 -148.9619 157.7829 -23.4432 -82.7517 96.0222 32.6445 -148.5815 157.5311 -23.6193 -83.0138 95.8358 32.3114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.113234 0.000000 8.113806 8.111003 0.000000 2.262684 8.635869 6.750338 0.000000 6.751246 2.262683 8.634917 7.448902 0.000000 8.635946 6.747682 2.262681 7.447677 7.445903 0.000000 4.792289 4.792197 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6.005438 7.925523 6.511571 8.423194 7.882388 4.780995 4.402084 8.005543 9.260404 11.958181 12.104586 12.327340 0.000000 9.552054 2.133133 10.205496 10.124956 2.727714 8.436240 6.463520 7.520959 5.076616 6.944367 7.851877 4.147510 8.197418 9.221268 2.741651 8.844977 10.964104 1.102966 11.084281 7.484555 8.474067 4.936007 5.172514 7.347822 6.247042 8.038327 7.171572 4.759958 4.314838 8.057480 9.023910 11.181610 11.190108 11.656709 1.816444 0.000000 9.073436 2.134588 10.418848 9.958872 2.710906 8.919400 6.516247 7.539198 5.228038 7.239345 7.547399 4.113567 8.322726 8.922213 2.725838 9.140673 10.493661 1.103047 11.405809 7.693278 8.517608 5.459602 5.136830 7.849017 6.645352 7.557624 6.792605 4.311471 4.509301 7.967942 9.098141 10.590281 10.878629 11.154693 1.817064 1.796847 0.000000 10.159354 10.268127 2.059142 8.409620 10.849568 3.798901 6.953649 7.325091 8.189862 5.763384 8.334000 8.465653 4.458362 8.857866 9.920129 3.317970 10.939943 11.725647 1.098807 7.927034 6.508854 8.379973 9.059296 5.853071 6.004052 7.999405 9.259239 8.429797 7.866931 4.784903 4.397845 11.914735 11.109893 10.537322 11.938922 12.074749 12.320361 0.000000 10.198478 9.518119 2.133201 8.425180 10.101270 2.719224 6.460607 6.946142 7.515257 5.072224 8.195277 7.835364 4.145047 8.837767 9.195665 2.737322 11.072922 10.924388 1.102919 7.355303 6.249505 7.481302 8.470722 4.934265 5.162970 8.052026 9.025376 8.031723 7.142633 4.756874 4.314853 12.064709 11.125865 10.833833 11.141283 11.138435 11.626234 1.816621 0.000000 10.405407 9.057631 2.134341 8.898968 9.951552 2.720451 6.520301 7.243051 7.544480 5.234373 8.318939 7.544695 4.115997 9.127091 8.913118 2.730410 11.384476 10.474035 1.103086 7.859294 6.647844 7.704614 8.521651 5.469263 5.143541 7.958525 9.101147 7.561071 6.780929 4.311521 4.507669 12.301209 11.604942 11.116398 10.569134 10.848230 11.145177 1.816911 1.796920 0.000000 0.2102679 0.2086117 0.1076164 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9943 LenP2D= 30664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.36D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.316610333898 -974.447465264875 -0.130854930977 -974.558484195041 -0.111018930166 -973.918135958569 0.640348236472 -974.680970823335 -0.762834864766 -974.721856982249 -0.040886158915 -974.738210800931 -0.016353818681 -974.738597395940 -0.000386595010 -974.738610194971 -0.000012799031 -974.738551564316 0.000058630655 -974.738551719500 -0.000000155184 -974.738551694501 0.000000025000 -974.738551788286 -0.000000093786 -974.738551797707 -0.000000009421 -974.738551797851 -0.000000000144 -974.738551797871 -0.000000000021 -974.738551797900 -0.000000000028 -974.738551798 17 9.711929810058e+02 -5.159316694233e+03 1.774807181452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21821251e-03 -5.68531632e-04 -6.27721497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015717521 0.007787825 -0.008463594 0.014554267 0.009688857 -0.008548198 0.001032875 -0.017497983 -0.008498709 0.054857939 -0.026013261 0.032242015 -0.049847304 -0.034360305 0.032528810 -0.004808842 0.060427285 0.032349501 -0.000018685 0.000063881 0.021929384 0.006614946 0.003041528 -0.010807831 -0.000788338 -0.007416300 -0.010644441 -0.005901102 0.004281334 -0.010797495 0.000181786 0.010483099 0.000532915 0.008976150 -0.005174544 0.000435729 -0.009296538 -0.005145833 0.000631851 -0.046083916 0.023809805 -0.026198205 0.043607437 0.027805488 -0.026428098 0.002424352 -0.051745904 -0.026308424 -0.005968656 -0.003218674 -0.001900239 0.000174441 0.006791413 -0.001917481 0.005757831 -0.003528182 -0.001931413 -0.000881825 0.001600040 0.001845165 -0.006482351 0.003299249 -0.001525017 0.001878628 -0.000052321 0.001803942 0.006113660 0.003972990 -0.001667600 -0.000940453 -0.001590558 0.001842664 0.000362273 -0.007231279 -0.001589396 0.002471046 -0.001517018 0.006094760 0.004074451 -0.004470413 0.000888702 -0.002498088 -0.001402348 0.006099541 -0.005892991 -0.001352570 0.000951068 0.000106540 0.002920008 0.006094774 0.001877332 0.005719358 0.000859057 -0.000902667 -0.006917680 -0.000901705 0.001458134 -0.004553364 0.003415399 0.003600479 -0.006451008 -0.002482528 -0.005536116 0.004246393 -0.000891917 -0.004637522 0.001023466 0.003428755 -0.007403001 0.000115589 -0.002460698 0.006444732 0.002678007 -0.000925077 0.003257533 0.003535529 0.003401451 0.003779085 0.006348401 -0.002487415 0.060427285 0.015212973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.758017892239 -974.758107171415 -0.000089279176 -974.758099698151 0.000007473264 -974.758099235334 0.000000462817 -974.758099968831 -0.000000733497 -974.758100013884 -0.000000045053 -974.758100056816 -0.000000042932 -974.758100057261 -0.000000000445 -974.758100057399 -0.000000000137 -974.758100057402 -0.000000000004 -974.758100057 10 9.702759259013e+02 -5.116780245743e+03 1.754134545018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808785 -18.808716 -18.808709 -18.762458 -18.762411 -18.762405 -13.996889 -10.030487 -10.030445 -10.030428 -9.951217 -9.951167 -9.951164 -9.926390 -9.926378 -9.926353 -9.913752 -9.913723 -9.913711 -1.008935 -1.008890 -1.008866 -0.931177 -0.931126 -0.931111 -0.845474 -0.723728 -0.723672 -0.700619 -0.661196 -0.661167 -0.642000 -0.589981 -0.589905 -0.528074 -0.502751 -0.502726 -0.500675 -0.461357 -0.461258 -0.443451 -0.438198 -0.438083 -0.432818 -0.417796 -0.415044 -0.415039 -0.409864 -0.409748 -0.398247 -0.388882 -0.388730 -0.377017 -0.369124 -0.359946 -0.359890 -0.351657 -0.351479 -0.327770 -0.319759 -0.319673 -0.317130 -0.305413 -0.305376 -0.305063 -0.297211 -0.297162 -0.259376 -0.259217 -0.259176 -0.229991 -0.229943 -0.229833 -0.172002 -0.047317 -0.047292 -0.046957 0.041448 0.041485 0.041567 0.071513 0.083773 0.083877 0.092456 0.097025 0.097135 0.101864 0.116289 0.123625 0.124108 0.141827 0.141951 0.156288 0.156322 0.162860 0.162974 0.164328 0.167776 0.168815 0.168921 0.180754 0.180856 0.182864 0.191448 0.193203 0.193357 0.201528 0.206190 0.221670 0.221821 0.226303 0.227934 0.228004 0.234119 0.234419 0.237617 0.254729 0.256461 0.256540 0.282365 0.289303 0.289510 0.291886 0.291931 0.292641 0.306432 0.321794 0.321923 0.322926 0.334242 0.334352 0.371160 0.383356 0.383482 0.398983 0.401419 0.401537 0.420589 0.420758 0.423496 0.448570 0.449244 0.449645 0.474487 0.493282 0.493698 0.501281 0.505594 0.505719 0.538880 0.539073 0.557381 0.598859 0.642782 0.642884 0.670293 0.685692 0.685955 0.710466 0.733881 0.734079 0.739398 0.784874 0.794875 0.795530 0.810929 0.820605 0.821172 0.831173 0.831506 0.837734 0.852339 0.854378 0.854459 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 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1.13243 0.85925 0.95472 0.88937 0.97360 1.19418 1.24130 0.15065 0.41172 0.45744 1.13254 0.85916 0.97677 0.85513 1.08759 1.26472 1.02362 0.29525 0.39728 0.35311 1.13254 0.85916 0.97678 0.85513 1.13413 1.21769 1.02409 0.28837 0.40577 0.35134 1.13254 0.85916 0.97678 0.85510 1.30464 1.04744 1.02383 0.45448 0.23824 0.35286 1.15938 0.83088 0.82473 0.78198 0.89336 0.89336 1.22312 0.04340 0.04360 0.43168 1.17433 0.81422 0.73091 0.63957 0.93931 0.79169 0.90076 0.16931 0.02966 0.16447 1.17433 0.81422 0.73096 0.63942 0.84519 0.88540 0.90090 0.09338 0.10599 0.16392 1.17433 0.81422 0.73095 0.63947 0.81160 0.91862 0.90134 0.03612 0.16254 0.16476 1.17424 0.81413 0.72764 0.64375 0.93573 0.84027 0.91523 0.18395 0.08457 0.18014 1.17424 0.81413 0.72756 0.64397 0.86440 0.91187 0.91507 0.13185 0.13750 0.17957 1.17424 0.81413 0.72758 0.64400 0.86439 0.91174 0.91516 0.08823 0.18062 0.17987 1.17469 0.81395 0.80750 0.26065 0.78459 0.90290 0.73269 0.08051 0.04490 0.15279 1.17469 0.81395 0.80750 0.26054 0.90219 0.78387 0.73421 0.06864 0.05814 0.15121 1.17469 0.81395 0.80751 0.26059 0.84385 0.84346 0.73292 0.04024 0.08531 0.15241 1.17437 0.81434 0.75159 0.67260 0.98145 0.67098 0.97674 0.20162 0.06139 0.20065 1.17437 0.81434 0.75158 0.67257 0.74801 0.90499 0.97617 0.08534 0.17792 0.20050 1.17437 0.81434 0.75159 0.67258 0.75006 0.90244 0.97667 0.10798 0.15510 0.20064 0.51202 0.27899 0.51503 0.25003 0.51198 0.27929 0.51507 0.25020 0.51198 0.27915 0.51508 0.25048 0.50286 0.24062 0.50905 0.24276 0.50291 0.24035 0.50907 0.24288 0.50290 0.24058 0.50904 0.24269 0.51300 0.25235 0.50991 0.24765 0.50988 0.24934 0.51300 0.25237 0.50997 0.24786 0.50982 0.24913 0.51300 0.25232 0.50993 0.24771 0.50986 0.24932 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 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264644 -0.264587 -0.264654 -0.245164 -0.245001 -0.245066 -0.125503 -0.354228 -0.353697 -0.353958 -0.499669 -0.500162 -0.499960 0.244820 0.245070 0.245078 -0.505720 -0.505790 -0.505764 0.208996 0.234942 0.208732 0.234738 0.208868 0.234436 0.256516 0.248191 0.256739 0.248057 0.256525 0.248269 0.234652 0.242444 0.240785 0.234630 0.242165 0.241057 0.234676 0.242361 0.240817 0.00000 -1.13029820e-03 -7.45802994e-03 -5.83352356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 -0.0190 -1.4827 1.4829 -102.0095 -101.7739 -113.1070 -0.0418 0.0390 -0.0063 3.6206 3.8562 -7.4769 -0.0418 0.0390 -0.0063 131.8783 -64.2063 4.5536 -131.1379 63.6387 -28.6793 0.5270 -0.0803 -27.6626 0.0583 -4843.0598 -4852.2938 -289.5568 7.3033 43.7629 5.0063 95.2791 7.2812 0.2706 -1621.3742 -1025.9487 -1028.5410 -95.2368 -35.1021 4.1303 0 -974.7581001 8.656E-9 4.519E-5 2.6918438,2.8670237,-5.5588675,-0.0310984,0.0290174,-0.0047174 C01 [X(C12H21N1O6)] -0.0011303 -0.007458 -0.5833524 @ 0.000093736 0.000100552 0.000010125 0.000068102 -0.000109185 0.000071445 -0.000134065 0.000013241 0.000048033 0.000032308 0.000025478 -0.000031778 0.000041214 -0.000007974 0.000070801 -0.000032574 -0.000000820 0.000012826 0.000012663 -0.000002644 0.000023520 -0.000000789 -0.000012067 0.000002951 -0.000015915 0.000021210 -0.000001550 0.000000190 0.000000824 -0.000001425 0.000027799 -0.000004668 -0.000027957 0.000020473 -0.000011205 0.000077033 -0.000010579 0.000007629 0.000009784 -0.000139620 -0.000066568 0.000048604 -0.000090349 0.000058563 -0.000232854 0.000114441 -0.000034634 -0.000070000 -0.000017196 -0.000120358 0.000009964 -0.000093850 0.000081393 0.000011567 0.000115955 0.000047989 0.000005579 -0.000002590 -0.000002174 -0.000004464 0.000011539 0.000007945 0.000005274 0.000000454 0.000000463 -0.000013914 -0.000003587 0.000000922 0.000007930 -0.000000178 -0.000001863 -0.000017768 -0.000005125 0.000011458 0.000014074 0.000003957 0.000007477 0.000002106 0.000000911 0.000006716 -0.000005664 -0.000016083 0.000011300 0.000001794 0.000027447 -0.000005582 -0.000004316 0.000000441 -0.000001348 0.000007113 -0.000012079 -0.000016834 0.000000075 0.000000648 0.000006773 0.000003141 -0.000001959 0.000019990 -0.000004743 -0.000006983 0.000017122 -0.000002285 0.000007940 -0.000003369 -0.000001062 0.000014783 -0.000005197 -0.000012967 0.000021623 -0.000007861 -0.000008986 -0.000005214 -0.000003832 0.000003820 -0.000015741 -0.000013756 -0.000003967 -0.000012147 -0.000015106 -0.000001858 254.13149999999985 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228223 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10893.inp" -scrdir="/scratch/" chk=000228223-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 000228223 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000262 0.000061 0.116088 0.027217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.924465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.6116754410 232 540 232 74 74 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 40 40 40 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 0 0 0 0 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.414930 0.000000 8.385777 8.399006 0.000000 2.328518 8.840353 6.783389 0.000000 6.831223 2.328468 8.832582 7.522523 0.000000 8.828062 6.804391 2.328579 7.493081 7.503059 0.000000 4.898511 4.897074 4.897042 4.342308 4.344512 4.344876 0.000000 3.731438 6.140227 5.349685 2.913093 5.133280 5.262183 1.486130 0.000000 5.359667 3.732172 6.139756 5.267377 2.911219 5.132595 1.486148 2.473482 0.000000 6.137794 5.349364 3.731510 5.124986 5.259514 2.912800 1.486193 2.473356 2.473533 0.000000 2.401394 6.477709 6.403545 2.477794 5.249607 6.543242 2.509001 1.542756 3.168112 3.791075 0.000000 6.418646 2.401330 6.471793 6.548303 2.477609 5.237942 2.508203 3.792136 1.542794 3.163186 4.256661 0.000000 6.463025 6.408206 2.401177 5.222179 6.544610 2.477816 2.508405 3.163477 3.792151 1.542725 4.248615 4.252365 0.000000 1.398188 7.955161 7.079668 1.253210 6.559466 7.549695 3.848640 2.537004 4.570570 4.933830 1.518713 5.756306 5.206563 0.000000 7.112738 1.398178 7.944913 7.567062 1.253202 6.538946 3.848824 4.938369 2.536390 4.562017 5.225154 1.518561 5.749952 6.666029 0.000000 7.936740 7.093684 1.398195 6.524308 7.555549 1.253192 3.849092 4.563643 4.937933 2.536899 5.747093 5.217062 1.518676 6.643075 6.652472 0.000000 1.483964 9.887196 9.304718 2.733655 8.236888 9.960707 6.238667 4.950827 6.770030 7.372815 3.775247 7.885493 7.587300 2.439929 8.572423 9.005532 0.000000 9.345522 1.483977 9.869211 9.980851 2.733447 8.205304 6.237795 7.377052 4.950723 6.758100 7.607946 3.775171 7.874604 9.032457 2.439870 8.550791 10.790973 0.000000 9.856458 9.324865 1.483959 8.185483 9.968737 2.733966 6.238047 6.759259 7.376736 4.950791 7.870490 7.600404 3.775193 8.537646 9.018436 2.440060 10.746576 10.766512 0.000000 3.939273 6.375382 5.991482 3.075893 5.109563 5.705788 2.166948 1.117031 2.664080 2.955946 2.188813 4.174126 3.910026 2.829842 5.106715 5.151652 5.044010 7.503326 7.323411 0.000000 4.047400 7.001270 4.629229 2.613210 6.177867 4.941222 2.119528 1.103175 3.398227 2.538463 2.154677 4.612529 2.744137 2.684656 5.881639 4.072223 5.066231 8.305371 6.047751 1.775948 0.000000 5.999134 3.937796 6.376890 5.709657 3.061039 5.114177 2.166883 2.953297 1.117053 2.666133 3.911887 2.188751 4.176007 5.156520 2.822503 5.109657 7.332709 5.038175 7.505982 2.753003 3.797097 0.000000 4.644221 4.053272 7.001061 4.953385 2.622590 6.177772 2.119517 2.540516 1.103201 3.398989 2.750997 2.155594 4.612396 4.084681 2.691306 5.881557 6.064914 5.073632 8.305448 2.608648 3.618908 1.776200 0.000000 6.375837 5.986945 3.937300 5.108885 5.697477 3.066915 2.166751 2.665774 2.953113 1.117046 4.175386 3.906299 2.189046 5.107041 5.145244 2.825167 7.503757 7.317219 5.039385 2.757835 2.608286 2.753862 3.799313 0.000000 7.001547 4.629113 4.051561 6.171565 4.939470 2.620755 2.119655 3.398975 2.540840 1.103193 4.612427 2.743858 2.154797 5.879185 4.070990 2.689535 8.304131 6.047056 5.072196 3.801745 3.617144 2.613141 3.619274 1.776371 0.000000 2.839307 6.454918 6.109588 3.024149 5.534853 6.419195 2.677963 2.164822 3.497385 3.884284 1.107777 4.252410 4.031126 2.141479 5.332789 5.544829 4.173518 7.646327 7.587232 3.092915 2.526340 4.421731 3.230200 4.505050 4.641921 0.000000 2.472359 5.970928 7.277269 3.282845 4.484014 7.154856 2.858660 2.216183 2.974099 4.299511 1.103458 3.976065 5.001439 2.146833 4.660782 6.487575 3.936211 6.957101 8.725483 2.553971 3.096360 3.727882 2.214587 4.700125 4.946865 1.771377 0.000000 6.123431 2.837186 6.458719 6.426099 3.027311 5.530550 2.682652 3.890182 2.165122 3.500245 4.040969 1.107779 4.256953 5.554788 2.142645 5.333307 7.600359 4.173240 7.648002 4.507188 4.650099 3.093342 2.522487 4.423612 3.230447 3.772050 3.791410 0.000000 7.282611 2.475065 5.953269 7.147535 3.281806 4.462006 2.850216 4.292400 2.215086 2.959796 5.000478 1.103421 3.960294 6.486008 2.146963 4.641219 8.729645 3.937943 6.938438 4.693669 4.936572 2.557079 3.096755 3.714235 2.198695 4.933868 4.891106 1.771238 0.000000 6.446714 6.116199 2.838375 5.511320 6.426595 3.025532 2.681886 3.498835 3.889721 2.165220 4.250648 4.038104 1.107816 5.319452 5.551875 2.141938 7.630988 7.594159 4.173744 4.424692 3.230859 4.509207 4.647614 3.093608 2.522791 3.767109 4.942140 3.777413 3.777935 0.000000 5.943821 7.276938 2.472526 4.444935 7.150223 3.282380 2.852866 2.962816 4.294755 2.215856 3.958305 4.999666 1.103462 4.630507 6.484899 2.146673 6.923695 8.724437 3.935917 3.720558 2.201991 4.696120 4.939690 2.557353 3.096632 3.774950 4.880042 4.942167 4.877937 1.771110 0.000000 2.059157 10.196378 10.250403 3.798629 8.467158 10.843254 6.955394 5.763272 7.336985 8.187537 4.458599 8.352199 8.454743 3.317903 8.897939 9.909248 1.098814 10.992608 11.707909 5.855530 5.998901 7.937089 6.526175 8.378720 9.059979 4.785884 4.397846 8.014844 9.267697 8.415379 7.854436 0.000000 2.133317 10.232060 9.495710 2.717083 8.478092 10.094300 6.462309 5.072027 6.959734 7.511908 4.145310 8.212751 7.821544 2.736637 8.874651 9.182357 1.102924 11.119729 10.902542 4.940012 5.153730 7.367674 6.270880 7.479433 8.470884 4.756362 4.316703 8.067280 9.032056 8.014515 7.125677 1.816693 0.000000 2.134133 10.427756 9.032940 2.721731 8.944103 9.938435 6.518086 5.234735 7.249995 7.537187 4.115432 8.327890 7.527561 2.730620 9.155016 8.895602 1.103080 11.420263 10.449095 5.476114 5.139218 7.865544 6.661227 7.700309 8.515673 4.309587 4.506810 7.966381 9.097720 7.538752 6.763106 1.816905 1.796948 0.000000 10.283202 2.059173 10.176957 10.857668 3.798408 8.436672 6.954077 8.190481 5.764923 7.326813 8.470041 4.458385 8.340208 9.929793 3.317799 8.875966 11.743771 1.098816 10.967007 8.379642 9.059784 5.856655 6.005438 7.925523 6.511571 8.423194 7.882388 4.780995 4.402084 8.005543 9.260404 11.958180 12.104586 12.327339 0.000000 9.552055 2.133134 10.205497 10.124956 2.727714 8.436240 6.463520 7.520959 5.076616 6.944367 7.851878 4.147510 8.197418 9.221268 2.741651 8.844976 10.964104 1.102967 11.084282 7.484556 8.474067 4.936007 5.172515 7.347822 6.247042 8.038327 7.171572 4.759958 4.314838 8.057480 9.023910 11.181610 11.190108 11.656709 1.816444 0.000000 9.073436 2.134588 10.418848 9.958872 2.710906 8.919399 6.516247 7.539198 5.228037 7.239345 7.547399 4.113567 8.322726 8.922214 2.725838 9.140673 10.493661 1.103046 11.405809 7.693278 8.517608 5.459602 5.136830 7.849017 6.645352 7.557624 6.792605 4.311471 4.509301 7.967941 9.098141 10.590281 10.878629 11.154693 1.817064 1.796847 0.000000 10.159354 10.268127 2.059142 8.409620 10.849568 3.798901 6.953649 7.325092 8.189863 5.763385 8.334000 8.465653 4.458362 8.857867 9.920129 3.317971 10.939943 11.725647 1.098806 7.927034 6.508854 8.379973 9.059296 5.853071 6.004052 7.999405 9.259240 8.429797 7.866931 4.784904 4.397845 11.914735 11.109893 10.537323 11.938922 12.074750 12.320361 0.000000 10.198478 9.518119 2.133202 8.425181 10.101270 2.719224 6.460607 6.946143 7.515258 5.072224 8.195278 7.835364 4.145048 8.837768 9.195665 2.737323 11.072923 10.924388 1.102919 7.355304 6.249506 7.481302 8.470722 4.934265 5.162971 8.052026 9.025377 8.031723 7.142633 4.756875 4.314853 12.064709 11.125866 10.833833 11.141283 11.138435 11.626234 1.816621 0.000000 10.405407 9.057631 2.134341 8.898968 9.951552 2.720451 6.520301 7.243052 7.544481 5.234374 8.318939 7.544695 4.115997 9.127092 8.913118 2.730411 11.384476 10.474036 1.103086 7.859295 6.647844 7.704614 8.521651 5.469263 5.143542 7.958525 9.101148 7.561071 6.780929 4.311522 4.507668 12.301209 11.604942 11.116398 10.569134 10.848231 11.145177 1.816910 1.796920 0.000000 C12H21NO6 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 0 0 0 0 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,11,12,13,8,9,10,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10;s1s4s11;s2s5s12;s3s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2102679 0.2086117 0.1076164 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= 12246 NPrTT= 61887 LenC2= 9943 LenP2D= 30664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.36D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.322654853409 -974.439016900732 -0.116362047323 -974.526588271507 -0.087571370775 -973.919560639850 0.607027631657 -974.716137293275 -0.796576653425 -974.755962752769 -0.039825459493 -974.758001638524 -0.002038885756 -974.758074551923 -0.000072913399 -974.758090086129 -0.000015534206 -974.758090084682 0.000000001447 -974.758088752814 0.000001331868 -974.758090394185 -0.000001641371 -974.758090389035 0.000000005150 -974.758090400183 -0.000000011149 -974.758090400247 -0.000000000063 -974.758090400288 -0.000000000041 -974.758090400274 0.000000000013 -974.758090400 17 9.702759615932e+02 -5.116780285008e+03 1.754134557574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606263. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.80D+02 3.85D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.54D+02 3.14D+00. 120 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.38D-01 3.97D-02. 120 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 8.16D-05 5.96D-04. 67 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.08D-09 5.65D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.72D-13 5.77D-08. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.03D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.594 -0.029 181.132 -0.034 -0.024 114.689 274.272 0.015 274.149 -0.061 -0.138 201.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2625.500S Sun Jan 7 00:43:16 2018 -18.80878 -18.80872 -18.80871 -18.76246 -18.76241 -18.76240 -13.99689 -10.03049 -10.03044 -10.03043 -9.95122 -9.95117 -9.95116 -9.92639 -9.92637 -9.92635 -9.91375 -9.91372 -9.91371 -1.00893 -1.00889 -1.00887 -0.93118 -0.93113 -0.93111 -0.84547 -0.72373 -0.72367 -0.70062 -0.66120 -0.66117 -0.64200 -0.58998 -0.58991 -0.52807 -0.50275 -0.50273 -0.50067 -0.46136 -0.46126 -0.44345 -0.43820 -0.43808 -0.43282 -0.41780 -0.41504 -0.41504 -0.40986 -0.40975 -0.39825 -0.38888 -0.38873 -0.37702 -0.36912 -0.35995 -0.35989 -0.35166 -0.35148 -0.32777 -0.31976 -0.31967 -0.31713 -0.30541 -0.30538 -0.30506 -0.29721 -0.29716 -0.25938 -0.25922 -0.25918 -0.22999 -0.22994 -0.22983 -0.17200 -0.04731 -0.04729 -0.04696 0.04145 0.04149 0.04157 0.07151 0.08377 0.08388 0.09246 0.09702 0.09714 0.10186 0.11629 0.12363 0.12411 0.14183 0.14195 0.15629 0.15632 0.16286 0.16298 0.16433 0.16778 0.16882 0.16892 0.18075 0.18086 0.18287 0.19145 0.19321 0.19336 0.20153 0.20619 0.22166 0.22183 0.22631 0.22793 0.22801 0.23412 0.23442 0.23762 0.25473 0.25646 0.25655 0.28237 0.28931 0.28951 0.29189 0.29193 0.29264 0.30643 0.32180 0.32191 0.32293 0.33424 0.33435 0.37116 0.38337 0.38347 0.39898 0.40141 0.40155 0.42059 0.42075 0.42350 0.44857 0.44925 0.44964 0.47449 0.49329 0.49370 0.50128 0.50560 0.50572 0.53888 0.53908 0.55738 0.59886 0.64279 0.64288 0.67029 0.68570 0.68595 0.71047 0.73388 0.73408 0.73940 0.78487 0.79488 0.79553 0.81093 0.82061 0.82116 0.83118 0.83150 0.83773 0.85234 0.85438 0.85446 0.87598 0.87666 0.91720 0.92544 0.93730 0.93749 0.98704 0.98744 1.02421 1.03292 1.03381 1.04224 1.04633 1.04640 1.04967 1.06075 1.06138 1.08456 1.09587 1.09625 1.13367 1.13475 1.13510 1.19086 1.20501 1.20511 1.22218 1.27815 1.27911 1.37362 1.46883 1.46940 1.56701 1.63799 1.63943 1.63951 1.71040 1.71050 1.72609 22.37959 22.40251 22.40255 22.49943 22.50260 22.50267 22.54021 22.58526 22.58538 22.64155 22.66465 22.66476 31.55627 41.49545 41.49690 41.49701 41.53991 41.53995 41.54275 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 32 33 34 35 36 37 38 39 40 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264651 -0.264593 -0.264651 -0.245117 -0.245064 -0.245053 -0.125513 -0.354131 -0.353614 -0.354098 -0.499666 -0.500144 -0.499923 0.244769 0.245179 0.245021 -0.505678 -0.505833 -0.505758 0.208985 0.234941 0.208701 0.234682 0.208895 0.234472 0.256528 0.248194 0.256710 0.248029 0.256524 0.248277 0.234640 0.242442 0.240789 0.234644 0.242162 0.241054 0.234671 0.242367 0.240812 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 17 18 19 O O O O O O N C C C C C C C C C C C C -0.264651 -0.264593 -0.264651 -0.245117 -0.245064 -0.245053 -0.125513 0.089795 0.089770 0.089268 0.005056 0.004595 0.004878 0.244769 0.245179 0.245021 0.212193 0.212027 0.212092 0.00000 6.53226535e-03 -3.31878115e-03 -5.83373346e-01 1.81593593e+02 -2.89286964e-02 1.81132164e+02 -3.44844214e-02 -2.37510345e-02 1.14689120e+02 -2.1375 0.0006 0.0009 0.0010 4.0746 7.5830 18.3353 19.8039 21.0166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3245 19.7905 20.9505 23.6692 24.7024 30.8461 55.2910 55.8255 60.3697 93.2984 99.7393 103.8324 121.9861 124.3010 126.5059 171.9747 186.7221 188.5354 189.4202 228.4940 230.6048 261.7802 285.7566 285.8856 340.6750 382.8122 383.4434 451.0795 484.0467 485.2637 570.8230 570.9434 574.7213 653.7840 673.3858 673.5121 781.9149 783.7544 784.6377 795.2149 840.3181 840.5815 888.2520 953.5387 954.4810 954.7950 1015.6357 1016.1697 1045.7642 1068.1200 1068.9693 1070.4457 1112.2701 1112.5263 1112.8956 1116.6358 1117.7734 1140.8500 1148.0065 1148.2788 1148.6349 1150.0496 1150.4773 1189.4538 1217.1183 1217.8043 1271.4034 1292.1226 1293.1416 1311.1966 1311.9796 1313.9961 1376.9326 1380.5272 1392.4366 1422.2813 1422.5310 1422.6960 1441.9367 1446.1771 1446.7624 1452.7458 1452.9388 1453.4016 1463.9630 1464.1418 1464.1923 1477.6746 1479.4289 1479.8636 1640.8793 1642.0589 1642.1676 2886.2476 2886.7327 2898.2284 3001.2297 3001.3741 3001.7749 3004.4397 3004.6783 3004.9233 3056.3740 3057.0717 3057.2619 3075.2341 3079.9503 3080.4821 3105.7606 3106.1170 3106.3506 3149.5011 3149.9417 3150.1120 6.0224 7.5484 6.1778 4.8289 4.9032 3.8653 2.7862 3.0412 2.6702 1.0827 1.0768 1.0607 3.3149 3.3930 3.4421 3.2980 4.2343 3.2635 3.2625 2.8790 2.8423 3.6441 4.2728 4.2534 3.9257 4.9673 4.9848 3.4130 3.0290 3.0409 3.2309 3.2213 3.0080 5.1739 4.2477 4.2532 1.4283 1.4353 1.4000 3.9800 5.5861 5.6171 4.5220 6.0911 5.8532 5.8841 2.5036 2.4813 2.1423 2.9399 2.9442 2.8361 1.2783 1.2787 1.2767 2.1304 2.1582 3.0730 1.4917 1.5041 1.4673 2.3426 2.3279 1.2541 1.7236 1.6736 1.1757 1.2783 1.2729 1.5986 1.5800 1.4794 1.4010 1.3879 1.4624 1.1940 1.1931 1.1971 1.0885 1.0817 1.0817 1.0502 1.0500 1.0501 1.0506 1.0505 1.0504 1.0881 1.0840 1.0821 8.9566 8.9430 8.9337 1.0721 1.0721 1.0712 1.0616 1.0615 1.0611 1.0315 1.0309 1.0308 1.0872 1.0905 1.0904 1.0971 1.0950 1.0950 1.1045 1.1046 1.1046 1.1048 1.1047 1.1047 0.0012 0.0017 0.0016 0.0016 0.0018 0.0022 0.0050 0.0056 0.0057 0.0056 0.0063 0.0067 0.0291 0.0309 0.0325 0.0575 0.0870 0.0683 0.0690 0.0886 0.0891 0.1471 0.2056 0.2048 0.2684 0.4289 0.4318 0.4092 0.4181 0.4219 0.6203 0.6187 0.5854 1.3030 1.1348 1.1367 0.5145 0.5195 0.5078 1.4829 2.3241 2.3384 2.1021 3.2630 3.1418 3.1604 1.5215 1.5096 1.3803 1.9762 1.9822 1.9147 0.9318 0.9324 0.9317 1.5650 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