Gaussian 09 GINC-KIMIK2070 CBGUSER 000227164 EM64L-G09RevD.01 8-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 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19162.inp" -scrdir="/scratch/" chk=000227164.chk nprocshared=4 mem=3800MB #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 000227164 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 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 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 29 14 30 13 14 7 9 11 8 10 12 8 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 1.3572 0.981 1.3573 0.981 1.2246 1.2245 1.4624 1.4624 1.4624 1.4588 1.4637 1.4637 1.5258 1.0977 1.0953 1.095 1.098 1.5037 1.0962 1.0972 1.5037 1.0955 1.0969 1.0943 1.0954 1.0965 1.0945 1.0942 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 9 8 8 10 5 5 5 8 8 15 6 6 6 7 7 17 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 9 11 11 10 12 12 8 15 16 15 16 16 7 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 9 9 4 10 10 111.8969 111.8942 110.459 110.4557 110.4527 110.5945 110.5915 110.3108 110.1674 109.502 108.3559 109.0456 112.1828 107.5248 110.1625 108.1716 109.6051 112.5651 108.7931 107.4804 108.6638 111.6403 111.7699 107.2797 109.791 107.5907 108.6612 111.2299 111.1245 107.3939 109.3557 108.9874 111.7853 112.8142 112.3553 103.0111 109.0083 107.3556 111.2961 114.208 112.0385 103.396 108.6682 106.7251 123.2113 112.9474 123.813 123.2085 112.9462 123.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 5 5 5 15 15 15 16 16 16 5 5 19 19 20 20 6 6 21 21 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 3 9 4 10 8 15 16 8 15 16 13 19 20 13 19 20 23 24 25 23 24 25 7 17 18 7 17 18 14 21 22 14 21 22 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 1 3 1 3 1 3 2 4 2 4 2 4 0.779 178.9059 0.7544 178.8636 -178.6234 -58.6983 58.3075 58.8822 178.8073 -64.1869 177.5025 59.3832 -61.1837 -60.0013 -178.1206 61.3125 -70.6261 173.8329 52.305 166.8759 51.3348 -70.1931 -175.9534 60.6271 -56.278 61.5469 -61.8726 -178.7776 177.3418 59.3271 -62.293 -59.9947 -178.0094 60.3705 -71.7383 171.6536 50.1607 165.5965 48.9884 -72.5045 179.2502 -59.9294 59.0835 59.0494 179.8697 -61.1174 -59.9486 60.8717 179.8846 121.7367 -60.1495 -117.418 60.6958 -0.7829 177.3309 151.7437 -30.1605 -87.8375 90.2584 30.2891 -151.615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5959 LenP2D= 19833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00124 0.00318 0.00506 0.00859 0.00879 0.00902 0.00939 0.00985 0.01909 0.02203 0.02274 0.02287 0.03727 0.04269 0.04424 0.04614 0.05069 0.05262 0.05623 0.05658 0.06330 0.06558 0.07179 0.07185 0.07421 0.07530 0.09194 0.09350 0.10033 0.10207 0.12761 0.12833 0.13735 0.13772 0.14912 0.15839 0.15968 0.16001 0.16023 0.16031 0.16060 0.16135 0.17459 0.18424 0.19297 0.19835 0.21320 0.23204 0.24432 0.24931 0.25231 0.25990 0.26734 0.27666 0.30137 0.31606 0.32541 0.33411 0.33890 0.33954 0.33986 0.34038 0.34066 0.34109 0.34160 0.34178 0.34267 0.34292 0.34478 0.34550 0.34830 0.35491 0.36334 0.36765 0.37958 0.40096 0.42131 0.44753 0.51175 0.51275 0.53654 0.90736 0.93392 RFO step: Lambda=-2.96245513D-07. 1 2 3 0.00169916 0.00000184 0.00000000 0.00000108 0.00000043 0.00000043 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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.66015 1.88110 2.66076 1.88106 2.35526 2.35510 2.80591 2.77133 2.79685 2.80509 2.76942 2.79566 2.92228 2.08752 2.11214 2.11199 2.08748 2.88477 2.08891 2.11999 2.88530 2.08912 2.12023 2.08322 2.08177 2.11600 2.08324 2.08187 2.11611 1.90461 1.90423 1.97353 1.97867 1.96820 1.97717 1.98064 1.96965 1.94555 1.90777 1.94982 1.87151 1.92373 1.86181 1.94347 1.94974 1.90860 1.92492 1.87215 1.86142 1.98529 1.91438 1.98891 1.86026 1.85810 1.84753 1.98532 1.91479 1.99049 1.85881 1.85756 1.84728 1.91722 1.91275 1.96330 1.87854 1.88638 1.90358 1.91740 1.91312 1.96384 1.87904 1.88601 1.90234 2.12990 1.90307 2.25019 2.12978 1.90287 2.25052 -0.00481 -3.13885 -0.00709 3.14033 -2.63735 -0.57153 1.48491 1.37747 -2.83989 -0.78345 2.80514 0.72384 -1.34362 -1.20439 2.99750 0.93004 -0.91431 -2.97476 1.18769 3.09783 1.03739 -1.08336 -2.61850 1.50382 -0.55263 1.38902 -0.77184 -2.82829 2.80199 0.72223 -1.34621 -1.20004 3.00338 0.93494 -0.89592 -2.95730 1.20610 3.10785 1.04648 -1.07331 -3.10765 -0.93276 1.08789 1.08810 -3.02020 -0.99955 -0.93203 1.24285 -3.01968 -3.07466 0.07516 -0.96281 2.18701 1.00348 -2.12988 -3.09989 0.04805 -0.98851 2.15943 0.97660 -2.15864 0.00000 0.00002 -0.00010 0.00002 0.00012 0.00013 -0.00011 -0.00007 -0.00001 0.00004 0.00002 0.00008 -0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00007 0.00003 0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00007 0.00006 0.00001 -0.00004 0.00008 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00020 0.00001 -0.00031 0.00005 0.00012 0.00013 -0.00035 -0.00039 -0.00023 0.00011 0.00008 0.00015 -0.00017 -0.00005 0.00005 -0.00001 -0.00009 -0.00016 0.00003 0.00004 -0.00008 0.00001 -0.00014 -0.00008 -0.00018 0.00002 -0.00012 -0.00010 -0.00004 0.00012 0.00000 0.00012 0.00012 0.00027 0.00020 0.00014 -0.00010 0.00029 0.00021 -0.00023 0.00001 -0.00025 -0.00003 -0.00013 0.00000 -0.00012 0.00015 0.00009 0.00001 0.00027 0.00043 -0.00001 -0.00019 -0.00026 -0.00029 -0.00001 -0.00008 0.00003 0.00008 -0.00008 0.00006 0.00001 0.00011 -0.00010 0.00038 -0.00031 -0.00007 0.00003 -0.00009 -0.00004 0.00028 -0.00016 -0.00001 -0.00017 -0.00001 0.00018 -0.00018 0.00028 -0.00010 0.00047 0.00006 -0.00049 -0.00028 -0.00061 -0.00029 -0.00034 -0.00123 -0.00092 -0.00096 0.00052 0.00029 0.00037 0.00106 0.00083 0.00091 0.00073 0.00019 0.00027 0.00019 -0.00035 -0.00027 -0.00024 -0.00034 -0.00028 -0.00043 -0.00052 -0.00046 -0.00104 -0.00108 -0.00113 -0.00074 -0.00078 -0.00083 0.00061 0.00030 0.00040 0.00028 -0.00003 0.00007 -0.00050 -0.00049 -0.00034 -0.00093 -0.00091 -0.00077 -0.00077 -0.00075 -0.00061 -0.00177 -0.00221 -0.00121 -0.00164 -0.00174 -0.00218 0.00099 0.00122 0.00094 0.00118 0.00102 0.00125 0.00009 0.00001 -0.00006 0.00001 0.00007 0.00009 -0.00015 -0.00018 0.00000 -0.00001 -0.00006 0.00007 0.00004 0.00002 0.00009 -0.00007 0.00009 -0.00001 0.00001 0.00013 0.00002 0.00000 0.00002 0.00003 0.00005 0.00010 0.00008 0.00003 -0.00001 -0.00014 -0.00005 0.00026 0.00015 0.00020 0.00038 -0.00004 0.00003 0.00014 -0.00005 0.00034 -0.00008 -0.00017 -0.00021 -0.00023 -0.00003 0.00022 -0.00019 0.00031 -0.00004 0.00011 -0.00046 0.00018 0.00012 0.00006 -0.00001 -0.00013 0.00015 -0.00012 0.00016 0.00002 -0.00005 -0.00007 0.00009 0.00008 0.00001 -0.00003 -0.00008 -0.00013 -0.00005 -0.00008 0.00003 0.00009 0.00016 -0.00009 0.00020 -0.00011 0.00002 0.00013 -0.00014 -0.00001 -0.00020 0.00056 0.00008 0.00110 0.00105 0.00096 0.00043 0.00038 0.00029 -0.00062 -0.00051 -0.00030 0.00002 0.00013 0.00034 0.00085 0.00082 0.00081 0.00016 0.00013 0.00012 0.00056 0.00101 0.00094 0.00020 0.00064 0.00058 -0.00051 -0.00073 -0.00069 -0.00018 -0.00041 -0.00036 0.00060 0.00067 0.00056 0.00006 0.00013 0.00003 0.00108 0.00073 0.00076 0.00111 0.00076 0.00078 0.00149 0.00114 0.00117 -0.00129 -0.00150 -0.00172 -0.00193 -0.00164 -0.00186 0.00102 0.00050 0.00124 0.00072 0.00126 0.00074 -0.00010 0.00002 -0.00037 0.00006 0.00019 0.00023 -0.00050 -0.00057 -0.00024 0.00010 0.00002 0.00022 -0.00013 -0.00003 0.00014 -0.00008 0.00000 -0.00018 0.00003 0.00017 -0.00007 0.00001 -0.00012 -0.00004 -0.00012 0.00012 -0.00004 -0.00007 -0.00005 -0.00003 -0.00005 0.00038 0.00028 0.00048 0.00058 0.00010 -0.00006 0.00043 0.00016 0.00011 -0.00008 -0.00042 -0.00024 -0.00036 -0.00004 0.00010 -0.00004 0.00041 -0.00003 0.00038 -0.00004 0.00017 -0.00007 -0.00020 -0.00030 -0.00014 0.00008 -0.00010 0.00025 -0.00006 0.00001 -0.00006 0.00020 -0.00002 0.00039 -0.00035 -0.00016 -0.00010 -0.00015 -0.00012 0.00031 -0.00007 0.00015 -0.00027 0.00020 0.00007 -0.00017 0.00041 -0.00024 0.00046 -0.00014 0.00007 -0.00019 0.00048 0.00076 0.00063 -0.00081 -0.00053 -0.00066 -0.00009 -0.00023 0.00007 0.00109 0.00095 0.00126 0.00158 0.00102 0.00109 0.00034 -0.00022 -0.00015 0.00032 0.00067 0.00066 -0.00023 0.00012 0.00011 -0.00155 -0.00182 -0.00182 -0.00092 -0.00119 -0.00119 0.00120 0.00097 0.00096 0.00034 0.00010 0.00010 0.00058 0.00025 0.00042 0.00018 -0.00016 0.00001 0.00073 0.00039 0.00056 -0.00306 -0.00371 -0.00292 -0.00357 -0.00339 -0.00404 0.00201 0.00172 0.00219 0.00190 0.00228 0.00199 2.66005 1.88112 2.66039 1.88111 2.35545 2.35532 2.80540 2.77076 2.79661 2.80519 2.76944 2.79588 2.92215 2.08749 2.11227 2.11191 2.08748 2.88460 2.08894 2.12016 2.88523 2.08913 2.12011 2.08318 2.08165 2.11612 2.08320 2.08180 2.11606 1.90459 1.90419 1.97391 1.97895 1.96867 1.97775 1.98074 1.96959 1.94598 1.90793 1.94993 1.87143 1.92331 1.86156 1.94310 1.94970 1.90870 1.92488 1.87256 1.86139 1.98567 1.91434 1.98908 1.86018 1.85790 1.84723 1.98518 1.91486 1.99039 1.85906 1.85750 1.84728 1.91715 1.91295 1.96329 1.87894 1.88603 1.90342 1.91730 1.91297 1.96372 1.87935 1.88595 1.90249 2.12964 1.90327 2.25026 2.12961 1.90328 2.25027 -0.00435 -3.13899 -0.00702 3.14013 -2.63687 -0.57077 1.48554 1.37666 -2.84042 -0.78411 2.80505 0.72362 -1.34354 -1.20330 2.99845 0.93130 -0.91273 -2.97374 1.18878 3.09818 1.03717 -1.08351 -2.61818 1.50448 -0.55196 1.38879 -0.77173 -2.82817 2.80045 0.72041 -1.34803 -1.20096 3.00219 0.93375 -0.89472 -2.95633 1.20706 3.10819 1.04658 -1.07322 -3.10706 -0.93252 1.08831 1.08828 -3.02036 -0.99953 -0.93130 1.24325 -3.01911 -3.07772 0.07144 -0.96573 2.18343 1.00010 -2.13392 -3.09789 0.04977 -0.98633 2.16133 0.97888 -2.15665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000032 0.005674 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.201028e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 29 14 30 13 14 7 9 11 8 10 12 8 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 1.4077 0.9954 1.408 0.9954 1.2464 1.2463 1.4848 1.4665 1.48 1.4844 1.4655 1.4794 1.5464 1.1047 1.1177 1.1176 1.1046 1.5266 1.1054 1.1219 1.5268 1.1055 1.122 1.1024 1.1016 1.1197 1.1024 1.1017 1.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 7 7 9 8 8 10 5 5 5 8 8 15 6 6 6 7 7 17 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 9 11 11 10 12 12 8 15 16 15 16 16 7 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 9 9 4 10 10 109.1263 109.1045 113.0747 113.3694 112.7693 113.2836 113.4823 112.8529 111.4716 109.3071 111.7166 107.2297 110.2214 106.6736 111.3524 111.7117 109.3548 110.2896 107.2663 106.6517 113.7487 109.6858 113.9561 106.5849 106.4615 105.8559 113.7507 109.7092 114.0466 106.5021 106.4302 105.8411 109.8484 109.5925 112.4889 107.6325 108.0815 109.0669 109.8588 109.6135 112.5197 107.6608 108.0607 108.9962 122.0344 109.0378 128.9262 122.0274 109.0264 128.9452 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 29 29 30 30 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 5 5 5 15 15 15 16 16 16 5 5 19 19 20 20 6 6 21 21 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 3 9 4 10 8 15 16 8 15 16 13 19 20 13 19 20 23 24 25 23 24 25 7 17 18 7 17 18 14 21 22 14 21 22 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 1 3 1 3 1 3 2 4 2 4 2 -0.2753 -179.8428 -0.4062 179.9274 -151.1093 -32.746 85.0792 78.9232 -162.7136 -44.8884 160.7227 41.4732 -76.9835 -69.0064 171.7441 53.2873 -52.386 -170.441 68.0495 177.4928 59.4378 -62.0717 -150.0292 86.1623 -31.6632 79.5851 -44.2234 -162.0489 160.5423 41.3806 -77.1323 -68.7571 172.0812 53.5683 -51.3325 -169.4408 69.1043 178.067 59.9587 -61.4962 -178.055 -53.4434 62.3316 62.3437 -173.0448 -57.2698 -53.4012 71.2103 -173.0146 -176.1651 4.3062 -55.1649 125.3064 57.4953 -122.0333 -177.6108 2.7528 -56.6375 123.7262 55.9553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.459886 0.000000 2.272083 9.946836 0.000000 9.619205 2.272053 9.109958 0.000000 3.399694 7.187727 2.931041 6.387232 0.000000 7.009721 3.576948 6.553809 2.749467 3.732934 0.000000 4.617095 6.006605 4.295999 5.014130 1.462446 2.447618 0.000000 5.794157 4.746702 5.230016 4.171751 2.450638 1.458813 1.525850 0.000000 2.386359 8.400902 2.410460 7.354327 1.462423 4.849759 2.402613 3.755145 0.000000 8.184724 2.386314 7.564843 2.410396 4.851717 1.463718 3.753985 2.402663 6.114640 0.000000 3.408719 7.335748 3.388871 6.943785 1.462447 4.196539 2.402585 2.854561 2.402523 5.102103 0.000000 7.135640 3.818106 7.139005 3.006579 4.218925 1.463727 2.882132 2.402628 5.118721 2.402568 4.488276 0.000000 1.357223 9.597375 1.224588 8.704426 2.409852 6.115751 3.719362 4.858435 1.503735 7.257471 2.824993 6.471697 0.000000 9.413151 1.357263 8.875095 1.224547 6.115579 2.410798 4.854359 3.717890 7.254603 1.503662 6.457072 2.823971 8.509602 0.000000 5.015499 6.200639 4.479605 4.856462 2.101337 2.680976 1.097726 2.150899 2.636448 4.018755 3.355437 3.252649 4.006618 4.931670 0.000000 4.631349 6.159685 4.830483 5.140852 2.085003 2.734464 1.095275 2.188568 2.614777 4.116325 2.663268 2.568748 4.011843 5.045867 1.768815 0.000000 5.827612 4.808960 5.455394 4.700384 2.742204 2.079335 2.193096 1.095041 4.110207 2.630872 2.542701 2.641131 5.045353 4.020931 3.083406 2.573011 0.000000 6.040044 4.987621 5.055258 4.480666 2.679732 2.099642 2.147818 1.097953 4.030373 2.618964 3.208926 3.356496 4.944639 3.994880 2.474424 3.078253 1.768307 0.000000 3.070006 8.572229 2.718904 7.279508 2.126651 5.003801 2.673524 4.081320 1.096176 6.312956 3.370472 5.363982 2.107621 7.338650 2.433201 2.985588 4.674317 4.246236 0.000000 2.414262 8.543965 3.276649 7.478223 2.129037 5.039714 2.690124 4.108014 1.097219 6.378174 2.691033 4.988507 2.140655 7.419390 3.027578 2.428704 4.358156 4.628246 1.769878 0.000000 8.373469 2.850881 7.458539 2.907065 4.987508 2.122253 4.059470 2.668077 6.297213 1.095522 5.332034 3.367314 7.327993 2.108565 4.205023 4.660906 3.009355 2.408375 6.425233 6.733679 0.000000 8.255835 2.478282 7.768028 3.233350 5.053525 2.121999 4.117742 2.690653 6.385612 1.096885 4.983786 2.673139 7.430973 2.134817 4.627086 4.378153 2.447042 3.006917 6.755691 6.588421 1.784732 0.000000 4.392104 6.769288 4.043006 6.668753 2.126976 3.963144 2.765696 2.598786 3.359221 4.581152 1.094271 4.431700 3.728671 6.019457 3.741378 3.192599 2.019575 2.792608 4.218057 3.741997 4.724176 4.327936 0.000000 2.816982 8.361889 2.873739 8.018220 2.140321 5.268861 3.376367 3.888183 2.630525 6.124252 1.095405 5.579170 2.423984 7.512989 4.217431 3.636757 3.552982 4.084491 3.654664 2.972112 6.274247 5.965147 1.713791 0.000000 3.616817 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5.478814 6.574685 3.255703 8.967602 4.070638 8.040419 1.948726 10.245227 5.872333 5.564695 6.561281 6.726990 3.862498 3.390977 9.093813 9.004954 4.951387 3.281886 4.361580 7.584305 9.099771 7.852618 0.000000 11.264437 0.981040 10.783997 2.396516 8.004965 4.312522 6.755562 5.584590 9.157752 3.255654 8.214045 4.412738 10.408085 1.948754 6.863449 6.849082 5.710815 5.846586 9.268993 9.260230 3.693016 3.436662 7.695788 9.258255 8.134892 5.305302 3.702182 4.777535 12.096530 0.000000 2.5065239 0.1963866 0.1949391 -13.99587 -10.03773 -10.03680 -9.93784 -9.93448 -9.91855 -9.91806 -9.91013 -9.90632 -1.04100 -1.04039 -0.95263 -0.95129 -0.86988 -0.85640 -0.71124 -0.68633 -0.66123 -0.63582 -0.60664 -0.57262 -0.54105 -0.52155 -0.46959 -0.46659 -0.44802 -0.44716 -0.44114 -0.42406 -0.41800 -0.40804 -0.40250 -0.39128 -0.37749 -0.37566 -0.36821 -0.35043 -0.34546 -0.33512 -0.33305 -0.32965 -0.32417 -0.31293 -0.30765 -0.28296 -0.28216 -0.23276 -0.23154 -0.17580 -0.16629 -0.04884 -0.04596 0.03508 0.03639 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4.890320 1.119798 7.386048 3.546409 4.450211 3.534533 2.601938 3.731656 6.381460 6.449488 3.739860 2.585872 4.157224 5.868983 5.043856 1.798521 1.808526 0.000000 0.995434 10.989456 2.397763 10.413807 4.461318 8.034215 5.675107 6.782064 3.265301 8.961078 4.961766 8.853907 1.972495 10.088691 5.587846 6.218542 7.071034 6.565281 3.486748 3.503007 8.523202 9.557918 5.947898 4.446718 5.285516 8.362334 9.708060 9.337358 0.000000 10.981580 0.995412 10.444320 2.397547 8.034794 4.461154 6.776215 5.678932 8.961332 3.265479 8.851511 4.953039 10.098733 1.972508 6.552195 7.059957 6.228420 5.595310 8.524172 9.547977 3.493186 3.494419 8.365298 9.719006 9.313502 5.945234 4.441099 5.262859 11.755769 0.000000 1.6106559 0.1963015 0.1904259 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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5917 LenP2D= 19479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.27D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.539317900143 -723.647163682272 -0.107845782129 -723.719478372320 -0.072314690048 -723.186266743726 0.533211628594 -723.856801517121 -0.670534773395 -723.897687750878 -0.040886233757 -723.899796636245 -0.002108885367 -723.899850664886 -0.000054028641 -723.899857403316 -0.000006738429 -723.899907349763 -0.000049946448 -723.899907220918 0.000000128845 -723.899907515615 -0.000000294697 -723.899907734718 -0.000000219103 -723.899907744607 -0.000000009889 -723.899907744829 -0.000000000222 -723.899907744851 -0.000000000021 -723.899907744846 0.000000000004 -723.899907745 17 7.216543985485e+02 -3.540543866810e+03 1.172029084259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 498073600 MDV= 387279294 LenX= 387279294 LenY= 387249269 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36972336e-01 -4.48011036e-02 -1.41929390e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007989707 0.017583169 -0.026717875 -0.011709205 -0.024536990 -0.018391341 0.013636518 -0.029200761 0.023826743 -0.012478409 0.033677078 0.018162520 0.002995433 -0.007917113 0.007357181 -0.008829451 0.005854701 0.008162927 0.003202406 -0.008750938 0.007288339 -0.003066789 0.006833005 0.010033363 0.001243140 0.000822971 -0.002478421 0.001841483 0.006245883 -0.002164294 0.005762920 -0.015538779 -0.003130357 -0.001891591 0.015267324 -0.002859746 -0.014236411 0.013091070 0.008308333 0.014238179 -0.009749121 0.006504364 -0.001792138 0.001269929 0.004578334 -0.005340391 0.009481174 -0.010908043 0.006064736 -0.007179651 -0.012877488 0.001446921 -0.002484269 0.004390963 -0.004180272 0.000827020 0.006254793 0.001721372 0.009361878 -0.009442142 0.003275505 -0.005158339 0.004541551 -0.003177581 -0.011277118 -0.009549605 -0.006096799 -0.001309013 0.000889978 0.007731543 0.002112651 0.003074609 -0.003069962 0.007410832 -0.012420295 0.005428115 0.001787579 0.000820995 -0.006551338 -0.002771321 0.005183174 0.004906111 -0.005752137 -0.013602038 0.010370661 -0.006443253 0.001916278 -0.009434416 0.006442540 0.003247200 0.033677078 0.010223470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.926100974046 -723.926195636863 -0.000094662818 -723.926194005902 0.000001630961 -723.926196414828 -0.000002408926 -723.926275828160 -0.000079413332 -723.926275560910 0.000000267249 -723.926275982047 -0.000000421137 -723.926276009880 -0.000000027833 -723.926276028336 -0.000000018456 -723.926276028567 -0.000000000231 -723.926276028592 -0.000000000025 -723.926276028595 -0.000000000003 -723.926276029 12 7.206134438681e+02 -3.489847105746e+03 1.147475352917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 498073600 MDV= 387279294 LenX= 387279294 LenY= 387249269 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= 14878 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 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 -18.813632 -18.813535 -18.772939 -18.772920 -13.999410 -13.999318 -10.042153 -10.042067 -9.946927 -9.946829 -9.923110 -9.922883 -9.909597 -9.909325 -1.020405 -1.020294 -0.941428 -0.941354 -0.853213 -0.842102 -0.703341 -0.683409 -0.661440 -0.621465 -0.593538 -0.558554 -0.523936 -0.514873 -0.458593 -0.454769 -0.444676 -0.441067 -0.429021 -0.426842 -0.416315 -0.413550 -0.390956 -0.386922 -0.374946 -0.369056 -0.361949 -0.342300 -0.341145 -0.335546 -0.332137 -0.331643 -0.324754 -0.318560 -0.298276 -0.280521 -0.280320 -0.238776 -0.236979 -0.175039 -0.165282 -0.054329 -0.054296 0.032155 0.034753 0.060670 0.071206 0.096166 0.103049 0.107075 0.115737 0.116739 0.120213 0.124881 0.129387 0.141393 0.146305 0.149627 0.162619 0.163211 0.182418 0.182731 0.193351 0.194134 0.207277 0.208045 0.209480 0.216159 0.221707 0.242114 0.253761 0.261105 0.277025 0.280283 0.283591 0.294444 0.302832 0.319862 0.326955 0.350659 0.360708 0.362592 0.369810 0.373967 0.379405 0.383139 0.405957 0.412410 0.416746 0.436547 0.446978 0.478375 0.488724 0.489263 0.506664 0.518020 0.562341 0.570038 0.610655 0.611458 0.639141 0.646673 0.661297 0.692889 0.737066 0.752513 0.757113 0.773857 0.774547 0.779920 0.841766 0.842732 0.855678 0.859415 0.886524 0.891803 0.901395 0.918820 0.950196 0.957311 0.959335 0.983116 1.016200 1.024079 1.044658 1.050949 1.058047 1.091431 1.098478 1.128374 1.140335 1.160865 1.187057 1.241667 1.243333 1.319618 1.338772 1.391088 1.482192 1.541496 1.556014 1.558069 1.681872 1.689922 22.371051 22.390074 22.521862 22.549983 22.590032 22.603854 22.611996 22.655909 31.519502 31.526492 41.444605 41.444995 41.520318 41.521539 29.116284 29.116289 29.117085 29.117082 22.049854 22.049829 15.957611 15.957623 15.956595 15.956579 15.958297 15.957741 15.957285 15.957270 2.511182 2.511140 2.856944 2.857031 1.739086 1.796662 1.522754 1.609228 1.517622 1.478505 1.698074 1.857351 1.797460 1.430765 1.476737 1.270864 1.093897 1.458742 1.480589 1.240929 2.172176 2.204506 1.477372 1.389351 1.672911 1.306820 1.330785 1.856473 2.144658 1.473003 1.314402 1.226711 1.430612 1.595593 1.190937 2.395526 2.394231 2.444262 2.437774 1.696896 1.720740 2.265696 2.268007 1.636869 1.589771 1.346936 1.135851 1.324938 1.699140 1.398952 1.312026 1.424233 1.381450 1.578351 1.400920 1.554352 1.815552 1.530027 1.228488 2.146856 1.617348 1.455059 1.298676 1.287286 1.340862 1.179135 1.387045 1.457205 2.014680 1.385510 1.442788 1.448586 1.349569 1.581300 1.811066 1.156648 2.320881 1.635102 1.464435 1.387947 2.269269 1.899952 1.723755 2.013071 2.322924 2.340349 2.058004 2.067503 1.949785 2.527932 1.641566 2.019175 2.799505 2.779976 2.475033 2.591324 2.295107 2.477100 2.582358 2.480976 2.476640 2.696190 2.303994 2.450925 2.759029 2.723681 2.741090 2.461165 2.552663 2.580142 2.623408 2.608122 2.953720 3.104566 2.671432 2.823410 2.943423 2.941978 2.813215 2.854830 2.844855 2.743451 2.859070 2.660819 2.606625 2.558273 2.640331 2.710650 2.565567 2.603893 2.729816 2.694633 2.579337 2.691707 2.699502 2.851594 2.838901 3.359305 4.064208 3.573131 4.844775 4.821445 5.176986 5.128254 57.404148 57.405084 57.394107 57.379895 57.402964 57.394728 57.395564 57.387059 80.072590 80.072119 105.855128 105.855102 105.842829 105.842712 7.206134438681D+02 PT2682.300S Mon Jan 8 05:19:36 2018 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 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.394079 -0.393357 -0.194085 -0.201470 -0.035973 -0.030011 -0.393952 -0.402600 -0.401598 -0.415567 -0.680952 -0.684764 0.118461 0.128420 0.254799 0.197213 0.196569 0.252169 0.250324 0.209990 0.260912 0.213831 0.247229 0.248606 0.196616 0.247966 0.253389 0.188709 0.380453 0.382751 0.00000 -13.99932 -10.04215 -10.04207 -9.94693 -9.94683 -9.92311 -9.92288 -9.90960 -9.90932 -1.02041 -1.02029 -0.94143 -0.94135 -0.85321 -0.84210 -0.70334 -0.68341 -0.66144 -0.62146 -0.59354 -0.55855 -0.52394 -0.51487 -0.45859 -0.45477 -0.44468 -0.44107 -0.42902 -0.42684 -0.41631 -0.41355 -0.39096 -0.38692 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85938 0.95387 0.89141 1.04655 1.19548 1.20051 0.26918 0.42782 0.44519 1.13238 0.85938 0.95384 0.89155 1.04873 1.18557 1.20815 0.27198 0.41770 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-6.8311 -4542.8920 -415.2545 -606.3939 174.2842 37.2216 157.0597 5.8883 20.4088 9.0653 -1264.4267 -915.4720 -167.0811 -40.5839 25.3882 8.1481 0 -723.926276 7.622E-9 6.152E-5 6.2843394,-9.2294112,2.9450718,8.5055382,0.9344126,-1.4330935 C01 [X(C8H16N2O4)] -0.0087292 0.0193732 -0.1796544 @ 0.000014146 -0.000024740 0.000013102 0.000066072 0.000074486 -0.000019080 0.000034947 -0.000121442 0.000006019 -0.000019098 0.000128770 0.000002363 -0.000019863 0.000165461 0.000001374 0.000020458 -0.000023821 0.000070810 0.000085783 -0.000130466 0.000009867 0.000088533 0.000011840 -0.000006797 -0.000029241 -0.000186002 0.000024426 -0.000060578 0.000031833 0.000021209 0.000011834 -0.000108736 0.000032431 -0.000066334 0.000061436 -0.000121895 -0.000091212 0.000225919 -0.000030993 -0.000023816 -0.000271356 -0.000005477 -0.000006007 0.000014305 -0.000012105 -0.000035648 0.000020595 -0.000005588 0.000010745 0.000016817 0.000020774 -0.000016735 -0.000019676 -0.000013557 -0.000012307 -0.000004371 -0.000014711 0.000022925 0.000039028 -0.000002299 0.000009016 -0.000026708 -0.000012292 0.000010520 0.000040153 0.000011090 -0.000021306 0.000042281 -0.000002034 -0.000014545 0.000046983 -0.000006721 -0.000003132 0.000018614 -0.000019238 0.000008081 -0.000014897 0.000012334 0.000013859 -0.000016914 0.000024089 0.000020176 0.000010473 0.000026173 0.000017284 -0.000013374 -0.000014017 -0.000014558 0.000013508 0.000010744 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227164 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20032.inp" -scrdir="/scratch/" chk=000227164-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 000227164 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 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 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000080 0.064584 0.024271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.303910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.8320422835 172 400 172 55 55 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 30 30 30 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.240687 0.000000 2.322980 9.577170 0.000000 9.541145 2.323114 9.244854 0.000000 3.711422 7.216567 2.925380 6.543116 0.000000 7.212152 3.711519 6.557792 2.924739 3.815483 0.000000 4.822817 6.022855 4.363918 5.117002 1.484821 2.503270 0.000000 6.025439 4.828217 5.134817 4.360187 2.505399 1.484390 1.546406 0.000000 2.390375 8.207349 2.504931 7.388027 1.466524 4.922011 2.462167 3.766326 0.000000 8.201196 2.390693 7.411541 2.505304 4.922123 1.465515 3.761031 2.463928 6.037389 0.000000 4.350395 8.001306 3.137935 7.332960 1.480029 4.474755 2.477610 3.181858 2.453822 5.619494 0.000000 8.001043 4.340554 7.345143 3.144071 4.480707 1.479400 3.187839 2.478327 5.621154 2.453646 4.763347 0.000000 1.407691 9.296497 1.246352 8.717452 2.506843 6.177626 3.809831 4.874978 1.526557 7.152094 3.081038 6.954517 0.000000 9.280098 1.408015 8.735280 1.246263 6.172949 2.506267 4.865252 3.810460 7.144483 1.526833 6.948941 3.078970 8.352274 0.000000 4.688056 5.879648 4.661850 4.882344 2.123583 2.738282 1.104666 2.150266 2.533957 3.854408 3.402524 3.640634 3.915385 4.734921 0.000000 5.322288 6.380907 5.031355 5.136241 2.163810 2.720125 1.117694 2.198967 2.962215 4.155597 2.665059 2.870309 4.401820 5.098817 1.782704 0.000000 6.388400 5.333351 5.156191 5.036083 2.724064 2.163311 2.199787 1.117617 4.160966 2.973104 2.863403 2.662097 5.111140 4.410027 3.085567 2.621898 0.000000 5.888907 4.697020 4.910321 4.657855 2.741179 2.123800 2.150738 1.104649 3.868163 2.532566 3.633915 3.401690 4.753191 3.916548 2.422594 3.085347 1.782375 0.000000 2.564826 7.830913 3.184564 6.992425 2.113003 4.822866 2.584416 3.850993 1.105402 5.840569 3.401942 5.690674 2.124997 6.800366 2.169380 3.198385 4.503408 3.808657 0.000000 2.587725 8.844032 3.179361 7.768016 2.178368 5.402779 2.925094 4.394748 1.121851 6.660417 2.732199 5.864632 2.135301 7.678062 3.020432 3.013813 4.744286 4.710408 1.777104 0.000000 7.822978 2.575449 7.020065 3.176556 4.820731 2.112504 3.842039 2.587248 5.840384 1.105515 5.688387 3.402108 6.808897 2.124217 3.787803 4.494309 3.213410 2.170591 5.546345 6.605380 0.000000 8.847993 2.575025 7.800376 3.187256 5.411248 2.178666 4.397305 2.929855 6.668688 1.121978 5.872850 2.735970 7.694725 2.135212 4.702863 4.750050 3.031170 3.015579 6.612609 7.307287 1.777123 0.000000 5.370219 7.484925 3.923480 6.976262 2.124547 4.075025 2.679078 2.832791 3.401607 5.106827 1.102391 4.250653 4.041358 6.497255 3.740708 2.848272 2.162858 3.361570 4.223834 3.762939 5.266971 5.174602 0.000000 4.028937 8.835365 2.435667 8.322264 2.120739 5.437626 3.416233 4.054125 2.705629 6.476039 1.101626 5.810355 2.737212 7.862611 4.228032 3.726104 3.679533 4.295553 3.742462 3.041728 6.426009 6.676250 1.778923 0.000000 4.615192 8.522321 3.823595 7.577814 2.170741 4.855132 2.847885 3.780835 2.778230 6.148419 1.119741 4.868020 3.556169 7.360274 3.729272 2.590511 3.507752 4.433678 3.740039 2.586452 6.363222 6.438755 1.798699 1.809232 0.000000 7.481747 5.365666 6.973510 3.934226 4.074640 2.124138 2.838458 2.672917 5.103649 3.401308 4.238419 1.102405 6.494353 4.043372 3.377384 2.170941 2.828153 3.736461 5.267797 5.162391 4.223166 3.763992 3.875398 5.329366 4.123337 0.000000 8.820763 4.022823 8.327138 2.446556 5.434959 2.120494 4.049870 3.415453 6.465486 2.710348 5.804294 1.101679 7.857269 2.739295 4.290272 3.672186 3.725745 4.228045 6.414615 6.653959 3.745157 3.053783 5.339681 6.867376 5.838709 1.779299 0.000000 8.543052 4.591239 7.610160 3.825516 4.879818 2.170612 3.802081 2.857935 6.168704 2.774566 4.890319 1.119799 7.386049 3.546409 4.450212 3.534533 2.601938 3.731656 6.381460 6.449489 3.739860 2.585871 4.157224 5.868983 5.043856 1.798522 1.808526 0.000000 0.995434 10.989455 2.397763 10.413807 4.461318 8.034215 5.675107 6.782064 3.265301 8.961078 4.961766 8.853906 1.972494 10.088691 5.587846 6.218542 7.071033 6.565281 3.486748 3.503006 8.523202 9.557917 5.947897 4.446718 5.285515 8.362334 9.708060 9.337358 0.000000 10.981580 0.995413 10.444320 2.397548 8.034795 4.461155 6.776216 5.678933 8.961333 3.265479 8.851511 4.953040 10.098733 1.972509 6.552195 7.059957 6.228420 5.595309 8.524173 9.547978 3.493186 3.494419 8.365299 9.719007 9.313502 5.945234 4.441100 5.262860 11.755769 0.000000 C8H16N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,7,8,9,10,13,14,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6106559 0.1963015 0.1904259 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= 6786 NPrTT= 34272 LenC2= 5917 LenP2D= 19479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.27D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.575872461094 -723.678654410041 -0.102781948947 -723.741293713897 -0.062639303856 -723.175522077547 0.565771636350 -723.883003543337 -0.707481465791 -723.909886160289 -0.026882616951 -723.926007791504 -0.016121631215 -723.926291857396 -0.000284065892 -723.926303888901 -0.000012031505 -723.926235867215 0.000068021687 -723.926235497933 0.000000369282 -723.926236040251 -0.000000542319 -723.926236053730 -0.000000013478 -723.926236063086 -0.000000009357 -723.926236063490 -0.000000000403 -723.926236063500 -0.000000000010 -723.926236063494 0.000000000006 -723.926236063 17 7.206136023458e+02 -3.489847285403e+03 1.147475404710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.48D+02 5.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 1.13D+02 2.66D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.80D-01 4.10D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 1.21D-04 1.26D-03. 48 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 9.36D-09 1.48D-05. 3 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 1.49D-12 9.88D-08. 1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 3.01D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.824 -0.031 95.506 -0.200 -0.374 103.876 182.207 0.094 151.895 -2.222 -1.673 214.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.300S Mon Jan 8 05:24:42 2018 -18.81363 -18.81353 -18.77294 -18.77292 -13.99942 -13.99932 -10.04215 -10.04206 -9.94693 -9.94683 -9.92311 -9.92288 -9.90960 -9.90932 -1.02041 -1.02029 -0.94143 -0.94135 -0.85321 -0.84210 -0.70334 -0.68341 -0.66144 -0.62146 -0.59354 -0.55855 -0.52394 -0.51487 -0.45859 -0.45477 -0.44467 -0.44107 -0.42902 -0.42684 -0.41631 -0.41355 -0.39095 -0.38692 -0.37495 -0.36905 -0.36195 -0.34230 -0.34114 -0.33555 -0.33214 -0.33164 -0.32475 -0.31856 -0.29828 -0.28052 -0.28032 -0.23878 -0.23698 -0.17505 -0.16529 -0.05433 -0.05429 0.03216 0.03475 0.06067 0.07121 0.09617 0.10305 0.10708 0.11574 0.11674 0.12020 0.12489 0.12938 0.14139 0.14631 0.14963 0.16262 0.16321 0.18242 0.18272 0.19335 0.19414 0.20728 0.20805 0.20949 0.21617 0.22171 0.24212 0.25377 0.26112 0.27703 0.28028 0.28360 0.29444 0.30283 0.31986 0.32696 0.35066 0.36070 0.36259 0.36981 0.37398 0.37941 0.38313 0.40597 0.41241 0.41675 0.43655 0.44698 0.47837 0.48873 0.48927 0.50666 0.51804 0.56233 0.57005 0.61065 0.61146 0.63915 0.64668 0.66130 0.69288 0.73707 0.75251 0.75713 0.77388 0.77456 0.77993 0.84177 0.84273 0.85568 0.85942 0.88650 0.89181 0.90140 0.91882 0.95020 0.95732 0.95935 0.98312 1.01621 1.02409 1.04466 1.05096 1.05805 1.09144 1.09849 1.12838 1.14033 1.16087 1.18706 1.24167 1.24333 1.31961 1.33877 1.39109 1.48218 1.54148 1.55601 1.55807 1.68188 1.68993 22.37106 22.39008 22.52187 22.54999 22.59004 22.60385 22.61200 22.65592 31.51950 31.52649 41.44461 41.44500 41.52032 41.52154 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 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.421767 -0.421924 -0.223969 -0.223494 -0.085947 -0.085588 -0.349731 -0.351796 -0.412903 -0.413609 -0.642847 -0.642901 0.182557 0.182090 0.223707 0.190300 0.191412 0.223295 0.260937 0.221802 0.260942 0.221713 0.223211 0.270663 0.184706 0.223095 0.270215 0.185234 0.380312 0.380283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N C C C C C C C C -0.041454 -0.041641 -0.223969 -0.223494 -0.085947 -0.085588 0.064275 0.062911 0.069836 0.069045 0.035734 0.035642 0.182557 0.182090 0.00000 -7.18448878e-03 1.80760844e-01 2.99191013e-03 1.43824125e+02 -3.08247951e-02 9.55060514e+01 -1.99841443e-01 -3.74155213e-01 1.03876377e+02 -19.6863 -4.8781 0.0002 0.0006 0.0010 2.4045 15.0279 25.6385 31.9163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5791 25.5737 30.0549 42.5581 45.6268 103.7021 115.8758 131.2830 169.2470 203.0710 208.1547 213.0442 221.6777 317.7539 327.2190 341.4206 352.3146 375.4108 397.8040 472.7932 494.5655 496.2485 525.4480 601.2505 622.4668 631.9712 640.6673 783.4590 818.5813 836.6217 868.9823 872.6095 972.8337 973.2657 1017.4285 1019.7945 1038.0082 1056.4017 1064.2328 1073.2754 1110.8331 1118.9787 1149.9222 1171.1319 1176.0858 1230.0091 1250.6260 1251.4161 1280.2319 1287.5310 1296.4912 1301.8291 1325.8986 1354.8844 1377.8272 1396.6237 1426.9282 1427.2172 1436.2533 1440.9788 1466.3303 1469.8259 1470.8340 1474.0774 1491.9434 1492.6089 1682.8185 1683.2370 2837.4407 2838.8028 2858.9676 2860.7070 2879.5831 2882.1632 3034.3357 3038.6716 3041.3703 3050.3685 3051.1202 3055.5136 3106.4931 3107.3005 3520.1873 3520.4830 4.5726 6.0037 4.9362 4.9418 6.5002 2.6130 2.4787 2.5793 4.5433 1.2384 1.2635 2.8445 3.3783 3.1506 2.2489 2.8759 3.5387 2.5670 3.7007 3.4974 1.9207 1.9504 3.5922 3.6168 1.8337 1.5473 2.5714 1.2065 5.1162 4.7964 4.2452 4.2104 2.1380 2.1212 2.7353 2.9213 1.6914 2.1209 1.9116 2.6862 1.2863 1.4418 2.1979 1.9685 1.4726 1.8595 1.5175 1.5292 1.6427 1.7026 1.8795 1.1616 1.5770 1.5946 1.5440 1.3941 1.1136 1.1141 1.1319 1.1443 1.1070 1.0568 1.0642 1.0883 1.0499 1.0451 8.5145 8.5280 1.0704 1.0704 1.0583 1.0582 1.0694 1.0683 1.0867 1.0851 1.0841 1.0724 1.0727 1.0929 1.1009 1.1008 1.0641 1.0641 0.0006 0.0023 0.0026 0.0053 0.0080 0.0166 0.0196 0.0262 0.0767 0.0301 0.0323 0.0761 0.0978 0.1874 0.1419 0.1975 0.2588 0.2132 0.3450 0.4606 0.2768 0.2830 0.5844 0.7703 0.4186 0.3641 0.6219 0.4363 2.0199 1.9780 1.8887 1.8889 1.1922 1.1839 1.6682 1.7900 1.0738 1.3945 1.2756 1.8231 0.9352 1.0636 1.7123 1.5907 1.2001 1.6575 1.3984 1.4110 1.5863 1.6629 1.8614 1.1599 1.6335 1.7246 1.7269 1.6022 1.3359 1.3370 1.3757 1.4000 1.4024 1.3451 1.3564 1.3932 1.3769 1.3718 14.2064 14.2359 5.0774 5.0822 5.0965 5.1022 5.2245 5.2287 5.8950 5.9034 5.9084 5.8793 5.8838 6.0117 6.2593 6.2620 7.7692 7.7706 2.4542 0.0994 1.2758 0.1222 0.0389 0.5043 1.7421 0.9254 1.1984 0.4144 2.5515 0.0427 1.2449 3.9819 5.2136 18.0380 5.4771 3.7251 12.1681 8.3289 45.5791 24.1463 8.2762 16.1371 149.6453 86.7783 59.2687 5.5536 32.1188 6.7303 2.7133 5.7590 4.2905 5.9615 637.6611 190.2391 27.3138 21.2492 17.4990 0.0077 1.7630 3.6511 1.4759 38.3206 0.9825 4.9170 11.2401 27.9057 2.2010 22.9030 20.1322 0.1575 1.6930 3.2817 15.3988 3.9542 30.6464 23.9272 4.5902 4.4932 0.0451 0.1238 18.7923 6.7233 44.4155 10.0673 123.8858 278.7115 121.8757 45.0605 61.4069 125.1525 154.5456 88.9260 4.7065 9.1702 6.9732 19.8140 36.2673 57.0317 26.3461 6.9926 25.7925 24.1077 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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