Gaussian 09 GINC-KIMIK2069 CBGUSER 000297289 EM64L-G09RevD.01 21-Apr-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19413.inp" -scrdir="/scratch/" chk=000297289.chk nprocshared=4 mem=3GB #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 000297289 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 11 11 11 12 12 12 9 11 9 7 8 5 7 9 13 6 14 15 8 16 17 10 18 19 20 21 22 12 23 24 25 26 27 1.3793 1.4628 1.2063 1.286 1.4692 1.5385 1.5346 1.5157 1.1219 1.5321 1.1078 1.1071 1.5371 1.1129 1.1042 1.4974 1.1154 1.1151 1.0988 1.1015 1.1016 1.5142 1.1051 1.1046 1.0964 1.1011 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 5 5 5 7 7 9 4 4 4 6 6 14 5 5 5 8 8 16 3 3 4 3 3 3 6 6 18 1 1 2 7 7 7 20 20 21 1 1 1 12 12 23 11 11 11 25 25 26 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 7 9 13 9 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 10 10 6 18 19 18 19 19 2 4 4 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 118.2302 122.2834 110.8053 110.6448 109.2948 108.8773 108.4899 108.6738 110.6459 109.1014 110.3413 110.2369 110.1099 106.3103 110.8322 109.049 110.5642 109.9347 110.3277 106.0125 125.383 119.8921 114.7204 115.3483 106.7114 107.1844 110.2051 110.7062 106.2098 121.9236 107.9294 130.1413 110.9686 111.7789 111.5644 106.8559 107.709 107.7371 109.8267 100.8975 108.4987 113.3526 112.6191 110.9252 111.4899 111.1408 111.7452 107.3552 107.7909 107.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 8 7 7 7 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 4 4 4 1 1 1 23 23 23 24 24 24 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 11 11 11 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 4 12 23 24 4 10 6 18 19 6 14 15 6 14 15 6 14 15 3 10 3 10 3 10 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 3.2317 -177.5577 77.3517 -162.7463 -46.1349 -0.157 -179.3383 -11.8487 -134.6181 111.9329 44.7166 -76.7274 166.8264 -76.1488 162.4072 45.961 164.2199 42.7759 -73.6703 -16.9677 162.2509 104.9386 -75.8428 -136.9531 42.2655 -149.2579 29.8656 88.7384 -92.1382 -29.2539 149.8696 -57.0521 64.1002 -179.7177 63.7193 -175.1285 -58.9464 -179.2975 -58.1452 58.0369 40.4226 161.3129 -81.486 -80.2057 40.6847 157.8857 163.2254 -75.8843 41.3168 100.1684 -19.0092 -139.7171 -79.0967 161.7257 41.0178 172.5303 -67.7371 51.8288 60.5328 -179.7346 -60.1686 -66.432 53.3007 172.8666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5033 LenP2D= 17323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00138 0.00432 0.00507 0.00620 0.00771 0.01164 0.01895 0.01974 0.03020 0.03556 0.04322 0.04408 0.04533 0.04915 0.05084 0.05159 0.05536 0.05643 0.05715 0.05868 0.05933 0.06737 0.07143 0.07353 0.07799 0.07967 0.07994 0.10601 0.11769 0.12164 0.12908 0.13808 0.15497 0.15873 0.15906 0.16038 0.16091 0.16206 0.16359 0.18319 0.20020 0.21267 0.23307 0.24589 0.25355 0.26737 0.27770 0.28176 0.28997 0.29206 0.29587 0.30873 0.31522 0.31865 0.32126 0.32473 0.32675 0.32865 0.32924 0.32983 0.33138 0.33216 0.33264 0.33509 0.33627 0.33738 0.33938 0.34091 0.34466 0.37085 0.40392 0.51087 0.69090 0.88755 RFO step: Lambda=-2.33256177D-08. 1 2 3 0.00211602 0.00000256 0.00000000 0.00000184 0.00000003 0.00000003 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 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 D62 D63 D64 2.64802 2.83042 2.36898 2.46111 2.80644 2.93033 2.94651 2.88916 2.08982 2.91723 2.09391 2.08745 2.91567 2.08676 2.09003 2.86461 2.09053 2.09737 2.09300 2.07995 2.08871 2.89329 2.08195 2.08654 2.08981 2.08431 2.08617 2.03367 2.12312 1.93887 1.95260 1.93385 1.92405 1.85678 1.85350 1.93206 1.88672 1.92286 1.91326 1.93260 1.87487 1.91809 1.89619 1.92943 1.92698 1.91231 1.88054 2.17845 2.07450 2.02948 2.02839 1.86041 1.85024 1.93523 1.93129 1.84750 2.14473 1.92921 2.20923 1.93013 1.91371 1.94012 1.90435 1.85714 1.91747 1.93472 1.80628 1.89266 1.95732 1.94260 1.92487 1.91385 1.93554 1.93758 1.88642 1.88651 1.90257 0.04445 -3.10273 1.50060 -2.68099 -0.63685 -0.03117 -3.12927 -0.21405 -2.38080 1.93955 0.77744 -1.31832 2.92096 -1.38100 2.80643 0.76252 2.83746 0.74170 -1.30221 -0.26295 2.83616 1.91170 -1.27237 -2.36909 0.73003 -2.55138 0.58437 1.56505 -1.58238 -0.43943 2.69633 -1.01404 1.09601 -3.12707 1.06577 -3.10736 -1.04726 3.13130 -1.04184 1.01826 0.73406 2.86176 -1.37682 -1.35734 0.77035 2.81496 2.85735 -1.29813 0.74647 2.01790 -0.08283 -2.20641 -1.08388 3.09858 0.97501 3.06380 -1.13741 0.98045 1.05453 3.13650 -1.02882 -1.11124 0.97073 3.08859 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00017 0.00019 0.00004 -0.00003 0.00011 0.00007 0.00005 -0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00008 0.00000 0.00002 -0.00004 -0.00008 0.00002 0.00008 0.00004 -0.00002 0.00005 0.00000 -0.00001 -0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00007 -0.00002 0.00011 0.00007 -0.00019 -0.00010 -0.00005 -0.00001 0.00007 0.00002 0.00008 0.00012 0.00002 -0.00013 -0.00004 0.00004 0.00006 -0.00011 0.00000 0.00004 -0.00010 -0.00008 -0.00003 0.00005 0.00005 0.00008 0.00011 -0.00005 0.00002 -0.00008 0.00002 -0.00002 -0.00010 0.00002 0.00049 0.00046 0.00050 0.00012 0.00025 -0.00065 -0.00063 -0.00070 -0.00041 -0.00042 -0.00036 -0.00032 -0.00033 -0.00027 -0.00041 -0.00043 -0.00037 0.00042 0.00030 0.00039 0.00027 0.00046 0.00034 0.00172 0.00184 0.00176 0.00189 0.00174 0.00186 -0.00011 -0.00012 -0.00016 -0.00011 -0.00012 -0.00015 -0.00020 -0.00020 -0.00024 0.00062 0.00053 0.00069 0.00062 0.00053 0.00069 0.00060 0.00051 0.00067 -0.00151 -0.00138 -0.00149 -0.00140 -0.00127 -0.00138 0.00051 0.00044 0.00040 0.00063 0.00057 0.00053 0.00044 0.00038 0.00034 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00005 -0.00003 0.00015 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00008 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00004 -0.00001 0.00003 -0.00009 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00010 -0.00002 0.00004 -0.00008 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00007 0.00001 0.00001 -0.00001 -0.00007 -0.00013 0.00012 -0.00005 0.00008 0.00001 -0.00003 -0.00003 0.00004 0.00005 -0.00004 0.00002 -0.00004 -0.00015 -0.00005 0.00002 0.00012 0.00013 0.00004 -0.00018 -0.00001 -0.00013 -0.00013 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00007 0.00004 0.00006 0.00010 -0.00001 0.00020 -0.00009 0.00012 -0.00004 0.00017 0.00095 0.00105 0.00098 0.00109 0.00090 0.00100 0.00007 -0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 0.00012 0.00006 0.00001 0.00017 0.00011 0.00004 0.00020 0.00014 0.00021 0.00016 0.00020 0.00001 -0.00004 0.00000 0.00021 0.00016 0.00018 0.00010 0.00005 0.00006 0.00007 0.00002 0.00003 -0.00018 0.00015 0.00003 -0.00002 0.00011 0.00012 0.00001 0.00009 -0.00006 0.00000 0.00001 0.00002 -0.00007 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00003 -0.00007 0.00001 -0.00004 -0.00006 -0.00010 0.00009 0.00010 0.00004 -0.00003 0.00002 0.00000 0.00005 -0.00008 0.00000 0.00001 0.00000 -0.00008 0.00009 -0.00001 0.00011 0.00007 -0.00018 -0.00011 0.00004 -0.00003 0.00010 -0.00006 0.00006 0.00008 0.00005 -0.00013 -0.00004 0.00011 0.00007 -0.00010 -0.00001 -0.00003 -0.00023 0.00004 -0.00007 0.00014 0.00006 0.00006 0.00007 -0.00001 0.00007 -0.00012 0.00004 -0.00006 -0.00025 -0.00003 0.00051 0.00058 0.00063 0.00016 0.00007 -0.00066 -0.00076 -0.00083 -0.00046 -0.00045 -0.00035 -0.00031 -0.00031 -0.00021 -0.00037 -0.00037 -0.00026 0.00041 0.00050 0.00030 0.00039 0.00042 0.00051 0.00266 0.00290 0.00275 0.00298 0.00264 0.00287 -0.00005 -0.00015 -0.00015 -0.00007 -0.00017 -0.00018 -0.00014 -0.00024 -0.00025 0.00059 0.00065 0.00075 0.00064 0.00070 0.00080 0.00065 0.00071 0.00081 -0.00130 -0.00122 -0.00130 -0.00139 -0.00131 -0.00139 0.00071 0.00061 0.00058 0.00073 0.00062 0.00059 0.00051 0.00040 0.00037 2.64784 2.83056 2.36901 2.46109 2.80655 2.93045 2.94652 2.88925 2.08976 2.91723 2.09392 2.08747 2.91560 2.08677 2.09006 2.86461 2.09051 2.09735 2.09303 2.07997 2.08873 2.89324 2.08194 2.08653 2.08981 2.08437 2.08619 2.03364 2.12306 1.93888 1.95256 1.93379 1.92396 1.85688 1.85360 1.93210 1.88669 1.92288 1.91325 1.93265 1.87478 1.91809 1.89619 1.92943 1.92690 1.91239 1.88053 2.17856 2.07456 2.02931 2.02828 1.86045 1.85021 1.93533 1.93123 1.84756 2.14481 1.92927 2.20910 1.93009 1.91382 1.94020 1.90425 1.85712 1.91743 1.93449 1.80631 1.89259 1.95745 1.94266 1.92492 1.91392 1.93553 1.93765 1.88630 1.88655 1.90251 0.04419 -3.10276 1.50111 -2.68042 -0.63622 -0.03101 -3.12920 -0.21471 -2.38156 1.93872 0.77698 -1.31877 2.92061 -1.38132 2.80612 0.76231 2.83709 0.74134 -1.30247 -0.26254 2.83667 1.91200 -1.27198 -2.36867 0.73053 -2.54872 0.58727 1.56779 -1.57940 -0.43679 2.69920 -1.01409 1.09586 -3.12723 1.06570 -3.10753 -1.04744 3.13116 -1.04208 1.01801 0.73465 2.86241 -1.37607 -1.35671 0.77105 2.81576 2.85800 -1.29742 0.74728 2.01660 -0.08405 -2.20770 -1.08526 3.09728 0.97362 3.06452 -1.13680 0.98103 1.05526 3.13712 -1.02823 -1.11074 0.97113 3.08896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.009031 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.709937e-08 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 11 11 11 12 12 12 9 11 9 7 8 5 7 9 13 6 14 15 8 16 17 10 18 19 20 21 22 12 23 24 25 26 27 1.4013 1.4978 1.2536 1.3024 1.4851 1.5507 1.5592 1.5289 1.1059 1.5437 1.108 1.1046 1.5429 1.1043 1.106 1.5159 1.1063 1.1099 1.1076 1.1007 1.1053 1.5311 1.1017 1.1042 1.1059 1.103 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 5 5 5 7 7 9 4 4 4 6 6 14 5 5 5 8 8 16 3 3 4 3 3 3 6 6 18 1 1 2 7 7 7 20 20 21 1 1 1 12 12 23 11 11 11 25 25 26 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 7 9 13 9 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 10 10 6 18 19 18 19 19 2 4 4 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 116.5208 121.6459 111.0892 111.8755 110.8012 110.2402 106.3859 106.198 110.699 108.1012 110.1717 109.6216 110.7299 107.4219 109.8985 108.6434 110.5479 110.4078 109.5672 107.7468 124.8158 118.86 116.2808 116.218 106.5934 106.0109 110.8804 110.6549 105.854 122.8839 110.5358 126.5794 110.5884 109.6476 111.1609 109.1111 106.4061 109.8627 110.8511 103.4919 108.4417 112.146 111.3025 110.2868 109.6554 110.8983 111.0151 108.0837 108.0888 109.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 8 7 7 7 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 4 4 4 1 1 1 23 23 23 24 24 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 9 9 11 11 11 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 4 12 23 24 4 10 6 18 19 6 14 15 6 14 15 6 14 15 3 10 3 10 3 10 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 25 26 27 25 26 27 25 26 2.5465 -177.7731 85.978 -153.6096 -36.4887 -1.7858 -179.294 -12.2642 -136.41 111.1281 44.5439 -75.534 167.3585 -79.1256 160.7965 43.689 162.5745 42.4966 -74.6109 -15.066 162.5001 109.5323 -72.9016 -135.7387 41.8274 -146.1836 33.4822 89.6705 -90.6637 -25.1773 154.4884 -58.1002 62.7968 -179.1681 61.0642 -178.0387 -60.0037 179.41 -59.693 58.3421 42.0588 163.9669 -78.8859 -77.7701 44.138 161.2852 163.7143 -74.3776 42.7696 115.617 -4.7457 -126.4178 -62.1015 177.5358 55.8637 175.5431 -65.1688 56.1757 60.4201 179.7082 -58.9473 -63.6695 55.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262198 0.000000 4.263138 3.903241 0.000000 2.342436 2.471852 2.508878 0.000000 3.634143 2.943203 2.875440 1.538542 0.000000 4.471045 3.129187 2.540694 2.525211 1.532097 0.000000 3.112076 3.292799 1.286006 1.534641 2.529731 2.841657 0.000000 4.969491 3.988787 1.469210 2.959354 2.526899 1.537148 2.414682 0.000000 1.379325 1.206343 3.406243 1.515683 2.511726 3.149931 2.481443 3.809679 0.000000 3.148441 4.119618 2.411527 2.553307 3.869688 4.333590 1.497416 3.793195 3.159390 0.000000 1.462755 2.722819 5.451202 3.727559 4.889161 5.556056 4.398245 6.117573 2.439450 4.298497 0.000000 2.436202 3.164527 5.445949 4.373862 5.593017 5.928419 4.581230 6.222841 3.107799 4.316707 1.514235 0.000000 2.388674 3.272869 3.287169 1.121885 2.183213 3.478259 2.169279 3.871669 2.155181 2.678367 3.836387 4.706357 0.000000 4.383635 4.023044 3.153769 2.170195 1.107773 2.179134 2.906519 2.807691 3.445195 4.142092 5.736297 6.494026 2.398051 0.000000 3.729356 2.880938 3.932177 2.185631 1.107103 2.177011 3.482662 3.490035 2.661384 4.717680 4.820260 5.719579 2.616012 1.772482 0.000000 4.214941 2.427598 2.977402 2.792707 2.167686 1.112902 3.171028 2.183551 2.841609 4.563205 5.062655 5.312772 3.855492 3.091508 2.492604 0.000000 5.445348 3.969406 3.459578 3.490268 2.180593 1.104181 3.882907 2.182035 4.113703 5.379856 6.495194 6.928558 4.326208 2.518916 2.510857 1.770793 0.000000 5.588712 4.347419 2.084534 3.844241 3.474695 2.188932 3.176419 1.115443 4.406786 4.419965 6.573512 6.459914 4.839998 3.873627 4.322657 2.414101 2.637566 0.000000 5.805386 4.983643 2.090444 3.609096 2.971197 2.195046 3.059384 1.115052 4.700409 4.338649 7.048850 7.234516 4.324955 2.830262 3.940377 3.089402 2.428349 1.783807 0.000000 3.700667 4.928935 3.018022 2.977925 4.198519 4.883436 2.151115 4.339234 3.848820 1.098822 4.929570 5.139481 2.716913 4.204562 5.039976 5.295498 5.849717 5.101363 4.653621 0.000000 4.003225 4.770705 2.572956 3.491305 4.688381 4.864010 2.163221 4.035303 3.977059 1.101509 4.967184 4.663522 3.755929 4.965909 5.602820 5.038382 5.897366 4.438333 4.562782 1.767105 0.000000 2.388899 3.784653 3.240917 2.703731 4.203058 4.786558 2.160674 4.514421 2.809810 1.101648 3.362508 3.377708 2.731176 4.643092 4.857270 4.816852 5.869063 5.093594 5.198323 1.776928 1.779416 0.000000 1.993013 3.730598 6.159844 4.315126 5.547849 6.399522 5.000775 6.931727 3.251895 4.666182 1.105099 2.200174 4.143398 6.269780 5.453706 6.016293 7.335605 7.474684 7.791442 5.103564 5.375162 3.649472 0.000000 2.094078 2.515404 5.911578 4.045132 4.920726 5.537846 4.946374 6.337210 2.624770 5.121073 1.104620 2.190824 4.245025 5.841963 4.627846 4.932716 6.359609 6.759018 7.287401 5.771338 5.826974 4.288980 1.820270 0.000000 3.396427 4.035996 6.511925 5.441955 6.620391 6.930493 5.674106 7.262287 4.120009 5.350688 2.170549 1.096368 5.736295 7.542145 6.664802 6.240933 7.898139 7.436044 8.293518 6.145335 5.629557 4.376718 2.567629 2.593749 0.000000 2.770078 2.658386 5.001097 4.228603 5.271697 5.338659 4.346222 5.622466 2.927775 4.355940 2.169765 1.101062 4.809774 6.252224 5.434857 4.599369 6.305093 5.713583 6.691433 5.315733 4.609156 3.613724 3.112470 2.510085 1.770464 0.000000 2.653275 3.755313 5.180511 4.407382 5.780079 6.130218 4.306713 6.174704 3.428237 3.719469 2.174317 1.097157 4.660066 6.574821 6.085759 5.648932 7.193398 6.428540 7.129316 4.509038 3.923275 2.744047 2.569623 3.105153 1.772244 1.768065 0.000000 1.5813916 0.6396448 0.5501768 -9.94368 -9.92167 -9.91517 -9.89972 -9.89174 -9.88569 -9.87918 -1.03083 -0.94896 -0.85036 -0.73801 -0.71093 -0.69635 -0.63567 -0.61380 -0.57764 -0.53925 -0.50400 -0.47969 -0.44418 -0.43384 -0.42345 -0.41429 -0.40275 -0.39350 -0.39226 -0.37165 -0.36255 -0.34913 -0.34719 -0.34370 -0.33277 -0.32078 -0.31015 -0.29941 -0.29355 -0.28243 -0.26019 -0.24326 -0.22996 -0.18229 -0.04999 -0.01393 0.06592 0.07843 0.09169 0.09848 0.10661 0.11890 0.12206 0.12396 0.12892 0.14630 0.15603 0.16096 0.16676 0.16885 0.17242 0.18228 0.18794 0.19429 0.19550 0.20716 0.21745 0.21940 0.22984 0.23596 0.24229 0.25180 0.26031 0.26958 0.28000 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.79955 -18.76382 -13.98205 -10.02724 -9.95660 -9.94368 -9.92167 -9.91517 -9.89972 -9.89174 -9.88569 -9.87918 -1.03083 -0.94896 -0.85036 -0.73801 -0.71093 -0.69635 -0.63567 -0.61380 -0.57764 -0.53925 -0.50400 -0.47969 -0.44418 -0.43384 -0.42345 -0.41429 -0.40275 -0.39350 -0.39226 -0.37165 -0.36255 -0.34913 -0.34719 -0.34370 -0.33277 -0.32078 -0.31015 -0.29941 -0.29355 -0.28243 -0.26019 -0.24326 -0.22996 -0.18229 -0.04999 -0.01393 0.06592 0.07843 0.09169 0.09848 0.10661 0.11890 0.12206 0.12396 0.12892 0.14630 0.15603 0.16096 0.16676 0.16885 0.17242 0.18228 0.18794 0.19429 0.19550 0.20716 0.21745 0.21940 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1.783513 0.000000 4.315256 2.467977 2.989883 2.790785 2.166199 1.104268 3.174768 2.188192 2.917719 4.586889 5.152467 5.575102 3.848962 3.084563 2.510952 0.000000 5.545473 4.017869 3.482595 3.511608 2.192003 1.105998 3.916172 2.178719 4.193742 5.431939 6.585125 7.185351 4.347798 2.527760 2.532341 1.785268 0.000000 5.761719 4.455442 2.089906 3.871695 3.481933 2.195699 3.198112 1.106262 4.537358 4.449273 6.766845 6.827928 4.833875 3.835304 4.343771 2.448864 2.626652 0.000000 5.890752 5.024563 2.084857 3.589464 2.941962 2.195560 3.056699 1.109879 4.752906 4.345322 7.153490 7.485469 4.274382 2.759370 3.915022 3.092836 2.426474 1.768190 0.000000 3.547573 4.828305 3.133637 2.900165 4.185889 4.926855 2.169200 4.443279 3.704130 1.107569 4.827655 5.031589 2.554242 4.203916 4.980968 5.280901 5.903338 5.215080 4.765397 0.000000 4.286016 4.967903 2.518340 3.544336 4.702653 4.885596 2.152060 4.003168 4.153679 1.100661 5.349947 5.096646 3.738034 4.891000 5.641729 5.093359 5.896151 4.434890 4.451301 1.799001 0.000000 2.648604 3.839054 3.198254 2.861309 4.345847 4.836413 2.174687 4.500971 2.918637 1.105297 3.603017 3.441191 2.945492 4.790677 5.023336 4.807929 5.928468 5.038652 5.184265 1.771982 1.805500 0.000000 2.056004 3.749917 6.413105 4.440146 5.614784 6.502790 5.228753 7.116758 3.285304 4.996574 1.101718 2.197655 4.257125 6.339525 5.445432 6.097101 7.411503 7.708929 7.939551 5.140592 5.913205 4.117586 0.000000 2.123405 2.433639 5.951817 4.057484 4.914977 5.519001 4.975231 6.344812 2.583043 5.207631 1.104150 2.188977 4.286596 5.848064 4.615491 4.893434 6.339792 6.800238 7.272192 5.627607 6.091330 4.439980 1.810103 0.000000 3.447502 4.159768 6.785169 5.566733 6.756024 7.135296 5.868987 7.530601 4.211854 5.548703 2.169371 1.105880 5.794222 7.659774 6.759868 6.447919 8.100648 7.787620 8.529203 6.091412 6.134195 4.500094 2.539973 2.549837 0.000000 2.801695 2.904668 5.172621 4.328047 5.459288 5.603206 4.421596 5.872928 3.058747 4.320423 2.182993 1.102967 4.817310 6.399568 5.638638 4.896533 6.597023 6.046269 6.906758 5.086195 4.832298 3.401591 3.111382 2.516228 1.787944 0.000000 2.732637 4.048804 5.647741 4.655476 6.067495 6.539140 4.658176 6.655101 3.644389 4.011979 2.185213 1.103956 4.763518 6.821526 6.315005 6.066133 7.600031 7.006352 7.562240 4.497908 4.549790 2.913434 2.550421 3.107648 1.788802 1.796792 0.000000 1.5664044 0.6063191 0.5182938 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5013 LenP2D= 17192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.136232413091 -556.232173169324 -0.095940756233 -556.299854170954 -0.067681001629 -555.844990799105 0.454863371849 -556.378756029644 -0.533765230539 -556.411029528985 -0.032273499342 -556.421380823891 -0.010351294906 -556.421536078424 -0.000155254533 -556.421561289506 -0.000025211082 -556.421565796529 -0.000004507023 -556.421527418513 0.000038378016 -556.421527646024 -0.000000227511 -556.421527574864 0.000000071160 -556.421527670790 -0.000000095926 -556.421527676338 -0.000000005547 -556.421527676391 -0.000000000053 -556.421527676398 -0.000000000007 -556.421527676407 -0.000000000009 -556.421527676 18 5.542134699811e+02 -2.798044857474e+03 9.374891184417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.89238547e-01 3.13035700e-01 -5.38121763e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000535217 -0.005394040 -0.019677782 0.001173626 0.027185390 0.066216793 -0.014986098 -0.009624112 0.006902281 -0.007606292 0.012836871 -0.007906528 -0.001861292 0.008714628 -0.002163873 0.001236213 0.004413037 0.011372264 0.010049289 -0.000954921 -0.007195748 -0.005499336 0.002387664 0.006485231 -0.003214756 -0.018483458 -0.058515065 0.005034557 -0.015366322 0.000903298 0.007810077 0.002879662 -0.006153705 -0.000068528 -0.005225218 0.009919657 0.001157772 -0.003800986 0.011310984 -0.000638720 -0.001601062 0.000017911 0.000099673 -0.000935383 -0.000140830 -0.002259096 -0.000663454 -0.004647702 -0.002269397 0.000327242 -0.000575939 -0.000566728 0.001602152 -0.005259884 0.002925877 -0.001675211 0.001407324 -0.000137598 0.001784523 -0.006092487 -0.003529887 0.000858446 0.001608647 0.000849768 0.002203521 -0.002164927 0.004757515 0.000457818 0.005646263 0.002692131 -0.000842879 0.001179119 0.006007220 0.000138417 0.001020747 -0.000565835 0.001999025 0.001149994 -0.000054937 -0.003221350 -0.004646045 0.066216793 0.011841735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.430539094143 -556.430574183992 -0.000035089849 -556.430573793203 0.000000390789 -556.430574362874 -0.000000569671 -556.430574431175 -0.000000068301 -556.430574440506 -0.000000009331 -556.430574441874 -0.000000001368 -556.430574441870 0.000000000004 -556.430574441876 -0.000000000006 -556.430574442 9 5.537020190733e+02 -2.772716748514e+03 9.251793490426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.806713 -18.762467 -13.986276 -10.029962 -9.958553 -9.948313 -9.926090 -9.915340 -9.902634 -9.897264 -9.887552 -9.885414 -1.007021 -0.930545 -0.843069 -0.731754 -0.708104 -0.694347 -0.635205 -0.609772 -0.574811 -0.538564 -0.504517 -0.473943 -0.439521 -0.431924 -0.421329 -0.410284 -0.401305 -0.389957 -0.389032 -0.369525 -0.358828 -0.347677 -0.346157 -0.344915 -0.330208 -0.323031 -0.310759 -0.298933 -0.294241 -0.286571 -0.259018 -0.243274 -0.227380 -0.186170 -0.056586 -0.023430 0.050887 0.076324 0.090975 0.096279 0.104647 0.116958 0.117998 0.122937 0.127644 0.142911 0.154618 0.156658 0.161915 0.164971 0.169480 0.180243 0.188208 0.188846 0.190940 0.197471 0.211353 0.214647 0.227904 0.230473 0.237360 0.242893 0.257490 0.269919 0.275477 0.283346 0.291531 0.300936 0.303451 0.316114 0.329059 0.339446 0.348274 0.355658 0.376696 0.399297 0.404592 0.412681 0.417113 0.446249 0.465020 0.475748 0.488880 0.499818 0.507454 0.518704 0.534176 0.559344 0.576216 0.614290 0.652815 0.688338 0.708746 0.740378 0.767726 0.804490 0.813810 0.852628 0.856231 0.867863 0.890540 0.907739 0.928999 0.969527 0.976929 0.998677 1.027746 1.058230 1.065604 1.072941 1.083078 1.107750 1.112196 1.125123 1.143032 1.151535 1.182056 1.214403 1.259373 1.275446 1.317910 1.347320 1.410876 1.494961 1.689401 1.726731 22.370632 22.486117 22.504890 22.564518 22.606930 22.610531 22.648531 22.664960 22.680280 31.545933 41.508491 41.549978 29.115784 29.116848 22.046328 15.957013 15.959632 15.956749 15.955894 15.958015 15.957892 15.956873 15.957312 15.955091 2.482379 2.813147 1.831083 1.560753 1.447069 1.522150 1.489619 1.542357 1.544064 1.419931 1.665079 1.355451 1.244248 1.417196 1.241457 1.368553 1.281103 1.279144 1.704108 1.112626 1.306829 1.152695 1.260644 1.376205 1.319161 1.394122 1.278729 1.532775 1.512649 1.517592 2.285519 1.554308 2.284714 1.860120 2.143212 1.980046 2.199199 1.248188 1.116736 1.131009 1.152506 1.155693 1.254819 1.400514 1.165052 0.969726 1.234765 1.162527 1.418730 1.167593 1.235143 1.342044 1.596358 1.176847 1.296937 1.195579 1.470806 1.216599 1.428344 1.710472 1.547286 1.610808 1.184264 1.537875 1.318348 1.438569 1.261169 1.472594 1.571812 1.584562 1.329982 2.078007 2.110334 2.031213 1.748417 1.585507 2.501960 1.997654 2.457355 2.469393 2.399696 2.764495 1.883739 2.165808 2.374954 2.398309 1.944768 1.932519 2.144702 2.507291 2.024483 2.181387 2.261320 2.554980 2.630856 2.577692 2.643997 2.722455 2.763800 2.818583 2.919434 2.748989 2.794504 2.954368 2.987904 2.838477 2.969619 2.675282 2.787872 2.676311 2.584284 2.690392 2.670969 2.849565 2.629376 2.791988 2.701863 2.726213 2.753692 2.793473 2.840091 3.163017 3.023631 3.680826 5.046944 5.353087 57.409851 57.406646 57.408391 57.413754 57.397517 57.385266 57.383093 57.382626 57.386028 80.067443 105.849016 105.841060 5.537020190733D+02 PT1859.400S 2018-04-21T15:11:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.265997 -0.197415 0.021513 -0.292984 -0.459235 -0.433816 0.112323 -0.492115 0.238989 -0.793364 -0.267580 -0.684516 0.263339 0.218826 0.228705 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85925 0.95233 0.90093 0.98178 1.23291 1.19334 0.16588 0.45492 0.39873 1.13253 0.85916 0.97563 0.85226 1.29608 1.03473 1.04826 0.44299 0.36392 0.23111 1.15982 0.83027 0.89134 0.73267 0.94155 1.09551 0.86084 0.07530 0.25460 0.16484 1.17427 0.81401 0.72149 0.64844 0.85871 0.87693 0.91321 0.06129 0.03245 0.17418 1.17428 0.81425 0.72100 0.65283 0.88764 0.88142 0.89041 0.15626 0.16493 0.10688 1.17425 0.81427 0.72089 0.63001 0.91017 0.87823 0.88482 0.15612 0.11930 0.13446 1.17454 0.81402 0.77006 0.38201 0.84146 0.88185 0.78528 0.06175 0.03006 0.13529 1.17432 0.81424 0.73352 0.64105 0.88967 0.83083 0.91863 0.14638 0.12469 0.21752 1.17468 0.81389 0.80593 0.26182 0.85677 0.72917 0.83633 0.03534 0.16476 0.07543 1.17420 0.81427 0.72498 0.72237 0.93050 0.89252 0.91083 0.21955 0.17645 0.20640 1.17444 0.81420 0.75075 0.60605 0.71086 0.94496 0.91782 0.08359 0.11607 0.14748 1.17423 0.81441 0.72780 0.67598 0.92838 0.87561 0.91442 0.22272 0.13608 0.19549 0.50910 0.23485 0.51351 0.27296 0.51340 0.25623 0.50980 0.22741 0.51322 0.28292 0.51344 0.25281 0.51090 0.27062 0.50661 0.27129 0.50668 0.24229 0.50684 0.25173 0.51597 0.26002 0.51009 0.25419 0.50690 0.27339 0.50822 0.24050 0.50875 0.26742 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.272496 -0.236666 -0.006741 -0.274966 -0.449897 -0.422510 0.123677 -0.490852 0.245873 -0.772066 -0.266220 -0.665109 0.256057 0.213533 0.230372 0.262795 0.203862 0.233751 0.218480 0.222102 0.251029 0.241439 0.224019 0.235715 0.219706 0.251280 0.223834 0.00000 6.29631915e-01 2.87010516e-01 -5.66795912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6004 0.7295 -1.4407 2.2735 -63.7806 -74.1726 -73.7999 -6.9473 -0.4204 -1.8758 6.8038 -3.5882 -3.2156 -6.9473 -0.4204 -1.8758 16.5068 -30.4240 19.9983 -4.3860 2.9147 14.1120 -16.4827 -15.0507 2.3054 -3.4110 -1857.3346 -695.1236 -370.6019 55.5304 -0.8088 82.2296 -58.0088 1.5257 -63.5577 -474.5641 -404.4953 -186.3260 -25.7093 -0.8358 27.1967 0 -556.4305744 6.141E-9 1.981E-5 5.0584474,-2.6677532,-2.3906941,-5.165114,-0.312545,-1.3946091 C01 [X(C9H15N1O2)] 0.6296319 0.2870105 -0.5667959 @ -0.000063054 -0.000011219 0.000014982 -0.000019961 -0.000003623 0.000007951 0.000000475 0.000002138 0.000000034 -0.000017055 -0.000029900 -0.000061959 -0.000011445 0.000012279 0.000020252 -0.000001831 -0.000009983 -0.000014133 -0.000012790 -0.000015274 0.000006463 -0.000004628 0.000005320 0.000025998 0.000112863 0.000007837 -0.000006539 -0.000012742 0.000021441 0.000018074 0.000035813 0.000001450 0.000000025 0.000005037 0.000024169 -0.000042872 -0.000005808 0.000000005 0.000023464 0.000000063 0.000000841 -0.000003964 0.000001399 0.000006194 -0.000005135 -0.000000897 0.000002157 0.000000870 0.000002013 0.000011784 0.000005930 -0.000001840 0.000004853 -0.000004577 0.000009003 -0.000002524 0.000004075 -0.000002658 -0.000004229 -0.000008810 0.000001011 -0.000011056 0.000005204 0.000009160 -0.000004186 -0.000001770 -0.000004306 0.000007379 -0.000002918 0.000000670 0.000004796 -0.000005421 -0.000002495 0.000000373 0.000010417 -0.000011399 -0.000008523 0.000016477 -0.000004599 -0.000012499 -0.000002119 154.10179999999997 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297289 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20146.inp" -scrdir="/scratch/" chk=000297289-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 000297289 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000203 0.000061 0.104073 0.033286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.4047759471 150 348 150 46 46 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 27 27 27 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332942 0.000000 4.408934 3.976352 0.000000 2.409170 2.488649 2.538924 0.000000 3.698786 2.968393 2.903937 1.550663 0.000000 4.577449 3.172590 2.571128 2.545562 1.543732 0.000000 3.223810 3.333779 1.302366 1.559226 2.564316 2.875538 0.000000 5.098425 4.052756 1.485103 2.972083 2.526857 1.542907 2.435418 0.000000 1.401274 1.253612 3.499317 1.528877 2.551211 3.229953 2.533393 3.899308 0.000000 3.284221 4.181946 2.428967 2.611928 3.932765 4.386589 1.515886 3.825167 3.220650 0.000000 1.497792 2.766186 5.619438 3.804450 4.952641 5.654284 4.529211 6.258569 2.466027 4.471535 0.000000 2.494001 3.358774 5.717444 4.517759 5.771001 6.181106 4.770398 6.512520 3.238559 4.467105 1.531065 0.000000 2.398191 3.278764 3.275793 1.105886 2.201254 3.492592 2.151058 3.856824 2.122203 2.699572 3.884037 4.762665 0.000000 4.427987 4.045078 3.142669 2.167951 1.108049 2.181673 2.914098 2.772573 3.466790 4.179021 5.791204 6.642817 2.409519 0.000000 3.765410 2.902523 3.962946 2.192284 1.104631 2.193288 3.514034 3.495794 2.686389 4.780544 4.849268 5.871315 2.641466 1.783513 0.000000 4.315256 2.467977 2.989883 2.790785 2.166199 1.104267 3.174768 2.188192 2.917719 4.586890 5.152467 5.575103 3.848962 3.084564 2.510952 0.000000 5.545473 4.017869 3.482595 3.511607 2.192003 1.105998 3.916172 2.178719 4.193742 5.431939 6.585124 7.185351 4.347798 2.527761 2.532340 1.785267 0.000000 5.761720 4.455442 2.089906 3.871694 3.481933 2.195699 3.198112 1.106262 4.537357 4.449273 6.766845 6.827928 4.833875 3.835305 4.343772 2.448864 2.626653 0.000000 5.890753 5.024564 2.084857 3.589464 2.941963 2.195561 3.056699 1.109880 4.752906 4.345323 7.153490 7.485469 4.274383 2.759371 3.915023 3.092836 2.426474 1.768190 0.000000 3.547573 4.828305 3.133637 2.900164 4.185889 4.926855 2.169199 4.443279 3.704130 1.107568 4.827655 5.031589 2.554242 4.203916 4.980968 5.280901 5.903338 5.215079 4.765397 0.000000 4.286017 4.967903 2.518340 3.544335 4.702653 4.885595 2.152059 4.003168 4.153678 1.100661 5.349947 5.096646 3.738034 4.890999 5.641729 5.093359 5.896151 4.434889 4.451301 1.799000 0.000000 2.648604 3.839054 3.198254 2.861309 4.345847 4.836413 2.174687 4.500971 2.918636 1.105297 3.603016 3.441191 2.945492 4.790678 5.023336 4.807929 5.928468 5.038652 5.184266 1.771982 1.805500 0.000000 2.056003 3.749917 6.413105 4.440146 5.614784 6.502790 5.228753 7.116758 3.285304 4.996573 1.101717 2.197654 4.257125 6.339526 5.445432 6.097101 7.411503 7.708929 7.939551 5.140591 5.913205 4.117585 0.000000 2.123404 2.433639 5.951817 4.057484 4.914977 5.519001 4.975231 6.344812 2.583043 5.207631 1.104151 2.188977 4.286595 5.848064 4.615491 4.893434 6.339791 6.800238 7.272193 5.627606 6.091329 4.439980 1.810102 0.000000 3.447502 4.159768 6.785168 5.566733 6.756024 7.135295 5.868987 7.530600 4.211854 5.548703 2.169371 1.105880 5.794222 7.659775 6.759868 6.447919 8.100648 7.787619 8.529203 6.091412 6.134195 4.500093 2.539973 2.549837 0.000000 2.801695 2.904668 5.172621 4.328047 5.459288 5.603206 4.421595 5.872927 3.058747 4.320423 2.182992 1.102967 4.817310 6.399568 5.638637 4.896532 6.597022 6.046268 6.906758 5.086195 4.832298 3.401591 3.111381 2.516228 1.787944 0.000000 2.732637 4.048804 5.647740 4.655475 6.067495 6.539140 4.658176 6.655101 3.644389 4.011979 2.185212 1.103956 4.763517 6.821526 6.315005 6.066133 7.600030 7.006352 7.562240 4.497907 4.549790 2.913434 2.550420 3.107647 1.788802 1.796792 0.000000 C9H15NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,6,5,8,7,4,9,3,2,1/CRV:7.3,9.3,10.2,11.1/rA:27OO1N2CCCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s2s4;s7;s1;s11;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5664042 0.6063191 0.5182938 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= 5253 NPrTT= 26403 LenC2= 5013 LenP2D= 17192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.144795119453 -556.232775678254 -0.087980558801 -556.265987058569 -0.033211380316 -555.952693458505 0.313293600064 -556.407590579364 -0.454897120859 -556.427801804044 -0.020211224680 -556.430315344284 -0.002513540240 -556.430437895764 -0.000122551480 -556.430447251649 -0.000009355885 -556.430610895345 -0.000163643696 -556.430610989616 -0.000000094271 -556.430611134972 -0.000000145357 -556.430611187916 -0.000000052943 -556.430611218562 -0.000000030646 -556.430611219188 -0.000000000626 -556.430611219299 -0.000000000112 -556.430611219340 -0.000000000040 -556.430611219 17 5.537018120584e+02 -2.772716385480e+03 9.251791862551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862817. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.68D+02 4.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 5.18D+01 2.33D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 6.90D-02 3.15D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 3.04D-05 4.13D-04. 42 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 1.54D-09 4.30D-06. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 7.48D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.081 4.273 101.286 8.833 2.813 89.467 214.333 2.491 168.369 30.890 18.096 166.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.500S 2018-04-21T15:15:42.000+02:00 -18.80672 -18.76248 -13.98627 -10.02997 -9.95855 -9.94831 -9.92610 -9.91534 -9.90264 -9.89726 -9.88756 -9.88542 -1.00703 -0.93055 -0.84307 -0.73176 -0.70810 -0.69435 -0.63521 -0.60977 -0.57481 -0.53857 -0.50452 -0.47395 -0.43953 -0.43192 -0.42133 -0.41029 -0.40131 -0.38996 -0.38903 -0.36953 -0.35883 -0.34768 -0.34616 -0.34492 -0.33021 -0.32303 -0.31076 -0.29893 -0.29424 -0.28657 -0.25902 -0.24327 -0.22738 -0.18617 -0.05659 -0.02343 0.05089 0.07632 0.09098 0.09629 0.10465 0.11695 0.11799 0.12294 0.12764 0.14291 0.15461 0.15666 0.16191 0.16497 0.16948 0.18024 0.18821 0.18885 0.19094 0.19747 0.21135 0.21464 0.22790 0.23048 0.23736 0.24290 0.25751 0.26993 0.27548 0.28332 0.29155 0.30094 0.30345 0.31611 0.32905 0.33943 0.34827 0.35565 0.37667 0.39928 0.40459 0.41269 0.41713 0.44625 0.46502 0.47573 0.48886 0.49986 0.50739 0.51869 0.53416 0.55934 0.57622 0.61430 0.65281 0.68832 0.70875 0.74039 0.76771 0.80449 0.81381 0.85262 0.85623 0.86787 0.89053 0.90775 0.92900 0.96952 0.97691 0.99867 1.02774 1.05823 1.06559 1.07293 1.08307 1.10775 1.11219 1.12512 1.14303 1.15153 1.18205 1.21440 1.25937 1.27545 1.31792 1.34734 1.41087 1.49496 1.68940 1.72676 22.37062 22.48612 22.50488 22.56451 22.60693 22.61053 22.64853 22.66495 22.68027 31.54594 41.50848 41.54997 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.272526 -0.236644 -0.006684 -0.275317 -0.449806 -0.422390 0.123704 -0.491071 0.245972 -0.772039 -0.266157 -0.665094 0.256125 0.213534 0.230375 0.262782 0.203856 0.233782 0.218546 0.222104 0.251027 0.241417 0.224009 0.235703 0.219694 0.251271 0.223827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.272526 -0.236644 -0.006684 -0.019192 -0.005898 0.044249 0.123704 -0.038744 0.245972 -0.057491 0.193556 0.029698 0.00000 5.93735145e-01 -1.40067474e-01 6.54069819e-01 1.37080822e+02 4.27341611e+00 1.01286373e+02 8.83269166e+00 2.81336727e+00 8.94665349e+01 -2.2593 -0.0007 -0.0006 0.0004 7.5892 11.3323 26.8287 59.6163 67.1580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6511 59.5798 67.1470 81.3954 129.9109 162.6859 187.7363 220.1261 256.4135 273.2660 303.4526 323.6151 348.7654 428.3678 439.9658 488.1081 539.7237 614.0509 675.1336 687.6178 772.7397 804.1009 822.5562 833.0767 852.8713 876.8874 894.8866 950.6803 1003.7303 1019.4015 1037.3479 1073.8857 1085.3992 1098.6117 1105.9974 1120.5983 1156.2874 1170.0809 1176.3177 1198.9963 1248.6357 1277.7926 1280.1583 1308.8403 1332.8052 1342.9134 1353.4771 1359.7514 1386.1475 1391.2571 1447.0202 1455.3995 1457.6140 1459.5934 1464.3606 1467.0647 1470.8386 1484.3778 1625.6695 1654.9190 2972.5765 2979.7050 2988.1600 2992.0573 3006.2933 3023.6620 3029.6129 3030.0435 3055.8763 3058.7664 3075.9380 3086.4375 3092.0713 3118.2169 3120.5151 3.8502 3.2338 2.7703 3.5049 1.1400 2.6293 2.6788 1.5303 2.2607 2.9023 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