Gaussian 09 GINC-KIMIK2069 CBGUSER 000234706 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7899.inp" -scrdir="/scratch/" chk=000234706.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 000234706 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 4 13 6 15 13 5 6 16 7 8 9 11 17 12 18 13 19 11 12 14 20 21 22 23 24 25 26 27 1.4613 1.4319 1.3426 1.4612 1.196 1.5038 1.5362 1.1145 1.4025 1.4009 1.3519 1.3943 1.0914 1.3956 1.0945 1.4672 1.0735 1.4057 1.404 1.4936 1.088 1.0886 1.0986 1.0981 1.1007 1.0973 1.0941 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 6 4 4 7 2 2 4 5 5 11 5 5 12 6 6 13 11 11 12 7 7 10 8 8 10 1 1 3 10 10 10 22 22 23 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 5 6 16 6 16 16 7 8 8 4 9 9 11 17 17 12 18 18 13 19 19 12 14 14 10 20 20 10 21 21 3 9 9 22 23 24 23 24 24 25 26 27 26 27 27 110.2754 116.3737 109.8749 102.2988 105.1595 114.0559 112.1378 112.4393 119.6715 120.3655 119.9435 115.6544 133.2783 111.0529 120.0175 119.9571 120.0229 120.0028 119.4732 120.5239 108.6765 130.3511 120.9724 119.4333 120.2623 120.3004 120.2841 119.7504 119.9655 120.3186 119.5951 120.0862 117.1512 107.6022 135.2381 112.3237 112.4755 110.6299 106.9105 107.0467 107.1421 101.7333 109.8394 109.7633 111.6076 111.5502 111.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 15 15 6 6 6 1 1 6 6 16 16 1 1 5 5 16 16 4 4 8 8 4 4 7 7 2 2 4 4 5 5 17 17 5 5 18 18 6 6 19 19 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 13 13 6 6 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 5 6 16 3 9 4 9 25 26 27 7 8 7 8 7 8 2 9 2 9 2 9 11 17 11 17 12 18 12 18 13 19 13 19 10 20 10 20 10 21 10 21 1 3 1 3 7 20 7 20 8 21 8 21 22 23 24 22 23 24 -118.4238 3.0721 120.7062 178.0078 -2.893 179.2157 -2.317 -179.9431 61.7122 -61.6969 172.5195 -9.0836 58.3512 -123.2519 -70.9119 107.4849 176.5445 -2.2598 -64.8765 116.3191 64.2351 -114.5693 178.3137 -2.2621 -0.09 179.3341 -178.378 1.6582 0.0146 -179.9493 -177.9115 2.1244 0.6081 -179.3561 0.101 -179.8887 -179.3228 0.6876 0.05 179.9817 -179.9865 -0.0549 1.3669 -179.7713 -178.665 0.1968 -0.0365 179.9532 -179.3139 0.6757 -0.0392 -179.9705 179.238 -0.6933 -149.894 -29.2189 90.5549 30.8349 151.5099 -88.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 6555 NPrTT= 33762 LenC2= 6021 LenP2D= 20394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00039 0.00700 0.00809 0.01388 0.01576 0.01611 0.01708 0.01934 0.02063 0.02079 0.02090 0.02111 0.02201 0.02267 0.02282 0.02858 0.04903 0.05510 0.06521 0.06825 0.07289 0.08416 0.10115 0.10565 0.12975 0.14420 0.15363 0.15465 0.15840 0.15996 0.16001 0.16031 0.16056 0.16170 0.16483 0.16856 0.19134 0.21181 0.22094 0.22308 0.22774 0.23188 0.24248 0.24930 0.25299 0.25783 0.28376 0.28662 0.31961 0.32773 0.33136 0.33597 0.33800 0.33991 0.34029 0.34199 0.34317 0.34368 0.34700 0.34945 0.35016 0.35824 0.36210 0.37181 0.38292 0.41220 0.42233 0.43063 0.44701 0.45329 0.47175 0.52650 0.53797 0.93646 RFO step: Lambda=-4.22680646D-08. 1 2 0.00055923 0.00000031 0.00000063 0.00000056 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 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 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 2.80470 2.73955 2.58203 2.79177 2.34721 2.87750 2.88837 2.09150 2.67070 2.67542 2.58625 2.67013 2.07272 2.66331 2.06932 2.78789 2.05619 2.67812 2.68473 2.87035 2.07219 2.07317 2.08933 2.08544 2.09142 2.07559 2.08887 2.08821 1.90438 2.02891 1.94819 1.80144 1.87889 1.99335 1.92062 1.91529 2.09258 2.11065 2.07972 2.03743 2.30750 1.93825 2.10090 2.09301 2.08927 2.09757 2.08709 2.09812 1.89671 2.26055 2.12591 2.05956 2.11655 2.10695 2.11238 2.08635 2.08443 2.11618 2.08511 2.08187 2.11313 1.88384 2.28621 1.94401 1.94713 1.93952 1.88335 1.86840 1.87796 1.83895 1.92314 1.92086 1.92888 1.92806 1.92249 -2.13691 0.01173 2.03676 -3.14158 -0.00326 3.12573 -0.02067 3.13858 1.05766 -1.06583 -2.54173 0.62290 1.70629 -1.41226 -0.45673 2.70791 3.12062 -0.01716 -1.04420 2.10120 1.12168 -2.01611 -3.10769 0.02870 0.01127 -3.13553 3.11272 -0.05911 -0.00600 3.10536 -3.12123 0.01511 0.01577 -3.13108 -0.00885 3.14105 3.13794 0.00466 -0.00183 3.13296 -3.11300 0.02179 -0.00788 3.13000 3.13848 -0.00683 0.00098 3.13428 -3.12368 0.00961 0.00434 -3.13046 3.12910 -0.00570 -2.26826 -0.16251 1.93330 0.89072 2.99647 -1.19091 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00016 0.00006 0.00010 0.00002 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00003 0.00004 -0.00003 -0.00001 -0.00006 0.00004 -0.00007 -0.00008 -0.00008 0.00069 0.00082 0.00073 0.00086 0.00071 0.00084 0.00004 -0.00004 0.00001 -0.00007 0.00003 -0.00004 0.00025 0.00018 0.00012 0.00005 -0.00028 -0.00015 -0.00015 -0.00002 -0.00006 -0.00007 0.00004 0.00003 0.00005 -0.00010 0.00012 -0.00003 0.00000 0.00008 -0.00012 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00019 -0.00004 -0.00029 -0.00015 0.00016 0.00008 0.00026 0.00018 -0.00130 -0.00134 -0.00129 -0.00140 -0.00144 -0.00139 -0.00001 0.00008 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00001 -0.00006 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00007 0.00011 0.00000 0.00002 -0.00002 0.00002 -0.00006 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00009 -0.00009 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00011 -0.00010 0.00003 0.00005 -0.00013 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00010 0.00007 0.00009 -0.00004 -0.00008 0.00016 0.00011 -0.00017 -0.00013 -0.00017 -0.00086 -0.00090 -0.00087 -0.00090 -0.00084 -0.00087 -0.00008 -0.00004 -0.00005 -0.00001 -0.00009 -0.00005 0.00003 -0.00010 0.00006 -0.00007 0.00000 0.00023 -0.00002 0.00020 0.00003 0.00008 -0.00001 0.00003 -0.00005 -0.00008 0.00008 0.00005 -0.00002 0.00028 -0.00025 0.00006 0.00006 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00013 -0.00011 0.00003 -0.00027 0.00017 -0.00014 0.00019 0.00025 0.00026 0.00004 0.00011 0.00012 0.00000 0.00005 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 0.00005 0.00003 -0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00005 -0.00004 0.00013 0.00007 -0.00012 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00017 0.00010 0.00013 -0.00008 -0.00009 0.00011 0.00016 -0.00024 -0.00021 -0.00025 -0.00017 -0.00007 -0.00014 -0.00004 -0.00013 -0.00003 -0.00004 -0.00008 -0.00004 -0.00008 -0.00006 -0.00010 0.00028 0.00008 0.00018 -0.00002 -0.00027 0.00008 -0.00017 0.00018 -0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00017 0.00020 0.00003 -0.00002 0.00037 -0.00037 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00018 -0.00001 -0.00042 -0.00025 0.00019 -0.00019 0.00043 0.00004 -0.00111 -0.00109 -0.00102 -0.00136 -0.00133 -0.00127 2.80470 2.73960 2.58203 2.79176 2.34718 2.87751 2.88837 2.09149 2.67076 2.67539 2.58625 2.67013 2.07273 2.66331 2.06933 2.78790 2.05619 2.67815 2.68469 2.87036 2.07217 2.07318 2.08935 2.08542 2.09146 2.07560 2.08887 2.08820 1.90441 2.02897 1.94822 1.80142 1.87890 1.99329 1.92063 1.91531 2.09254 2.11069 2.07973 2.03742 2.30750 1.93826 2.10088 2.09296 2.08933 2.09758 2.08713 2.09809 1.89673 2.26049 2.12596 2.05959 2.11656 2.10691 2.11237 2.08642 2.08437 2.11617 2.08510 2.08190 2.11313 1.88380 2.28625 1.94396 1.94709 1.93965 1.88341 1.86828 1.87796 1.83893 1.92314 1.92088 1.92887 1.92805 1.92251 -2.13674 0.01183 2.03689 3.14153 -0.00335 3.12584 -0.02051 3.13835 1.05745 -1.06608 -2.54190 0.62283 1.70616 -1.41229 -0.45686 2.70788 3.12058 -0.01724 -1.04425 2.10112 1.12162 -2.01620 -3.10741 0.02878 0.01145 -3.13555 3.11245 -0.05903 -0.00617 3.10553 -3.12125 0.01512 0.01579 -3.13102 -0.00885 3.14088 3.13814 0.00468 -0.00185 3.13333 -3.11337 0.02181 -0.00784 3.13002 3.13849 -0.00684 0.00080 3.13427 -3.12410 0.00936 0.00453 -3.13066 3.12953 -0.00566 -2.26937 -0.16360 1.93228 0.88936 2.99513 -1.19217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.002953 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.918780e-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 R28 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 4 13 6 15 13 5 6 16 7 8 9 11 17 12 18 13 19 11 12 14 20 21 22 23 24 25 26 27 1.4842 1.4497 1.3664 1.4773 1.2421 1.5227 1.5285 1.1068 1.4133 1.4158 1.3686 1.413 1.0968 1.4094 1.095 1.4753 1.0881 1.4172 1.4207 1.5189 1.0966 1.0971 1.1056 1.1036 1.1067 1.0984 1.1054 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 1 1 1 5 5 6 4 4 7 2 2 4 5 5 11 5 5 12 6 6 13 11 11 12 7 7 10 8 8 10 1 1 3 10 10 10 22 22 23 2 2 2 25 25 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 5 6 16 6 16 16 7 8 8 4 9 9 11 17 17 12 18 18 13 19 19 12 14 14 10 20 20 10 21 21 3 9 9 22 23 24 23 24 24 25 26 27 26 27 27 109.1132 116.2481 111.623 103.2147 107.6524 114.2106 110.0437 109.7381 119.8962 120.9315 119.1594 116.736 132.2102 111.0533 120.3726 119.9205 119.7063 120.1821 119.5814 120.2137 108.6736 129.5199 121.8058 118.0041 121.2695 120.7192 121.0306 119.5389 119.4288 121.2483 119.4681 119.2825 121.0734 107.9359 130.9904 111.3836 111.5623 111.1263 107.9078 107.0515 107.5994 105.3639 110.1881 110.0575 110.5167 110.4697 110.1504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 15 15 6 6 6 1 1 6 6 16 16 1 1 5 5 16 16 4 4 8 8 4 4 7 7 2 2 4 4 5 5 17 17 5 5 18 18 6 6 19 19 12 12 14 14 11 11 14 14 11 11 11 12 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 13 13 6 6 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584908 0.000000 2.245829 4.790722 0.000000 1.461303 2.438910 3.478190 0.000000 2.427151 3.065044 4.414039 1.503820 0.000000 2.334850 1.342620 3.473497 1.536160 2.550410 0.000000 3.735935 2.997115 5.663535 2.513326 1.402546 3.104113 0.000000 2.721512 4.370439 4.470375 2.520703 1.400902 3.652853 2.427167 0.000000 2.339588 2.473670 2.464697 2.383188 3.457763 1.351930 4.259358 4.218776 0.000000 5.005127 5.291811 6.757321 4.308360 2.804859 5.143514 2.428380 2.428397 6.001687 0.000000 4.844734 4.269288 6.714226 3.796021 2.422379 4.421103 1.394324 2.799342 5.486215 1.405720 0.000000 4.114629 5.323966 5.744500 3.801723 2.421886 4.822530 2.798851 1.395610 5.455110 1.403974 2.426289 0.000000 1.431930 3.622467 1.195963 2.374038 3.421621 2.291432 4.590251 3.764218 1.467176 5.946078 5.728719 5.091647 0.000000 6.455908 6.661050 8.128641 5.801720 4.298378 6.598181 3.795898 3.796379 7.437502 1.493580 2.514560 2.513541 7.376477 0.000000 4.709952 1.461246 5.400969 3.783556 4.414374 2.383467 4.258394 5.639599 2.936935 6.437741 5.389402 6.535539 4.354474 7.722094 0.000000 2.056496 2.812112 4.107808 1.114455 2.183253 2.215568 2.929557 3.194319 3.118089 4.824399 4.215546 4.404768 3.081337 6.286125 4.187454 0.000000 4.125956 2.375820 5.991763 2.716435 2.164974 2.921076 1.091420 3.415978 4.218947 3.417505 2.158282 3.890229 4.834653 4.671367 3.568803 2.935790 0.000000 2.309681 4.859349 3.790646 2.721717 2.160837 3.885820 3.415826 1.094487 4.143086 3.423429 3.893785 2.167311 3.327407 4.679195 6.085569 3.381873 4.315273 0.000000 3.352220 2.971863 2.869867 3.438586 4.444308 2.204402 5.124764 5.183254 1.073481 6.856692 6.309636 6.357392 2.219464 8.248802 2.896748 4.129146 4.991003 5.095806 0.000000 5.825205 4.700989 7.684606 4.664451 3.407175 5.115773 2.152507 3.887294 6.252516 2.165054 1.087955 3.413661 6.654574 2.724124 5.673036 4.992348 2.480304 4.981728 7.004035 0.000000 4.720302 6.331582 6.126734 4.671600 3.406067 5.723584 3.887460 2.152549 6.202454 2.165319 3.415366 1.088618 5.656917 2.725552 7.515699 5.273919 4.978832 2.489134 7.078963 4.317101 0.000000 6.760038 7.298622 8.224731 6.309784 4.827335 7.097207 4.557172 4.064741 7.779599 2.164315 3.391557 2.692026 7.600712 1.098612 8.317355 6.898262 5.503317 4.777314 8.553626 3.714672 2.499058 0.000000 7.105454 6.782010 8.749079 6.308887 4.829103 6.910486 4.061617 4.562562 7.803572 2.165758 2.688323 3.396226 7.929740 1.098076 7.706001 6.809610 4.762657 5.517968 8.538082 2.487547 3.724304 1.764801 0.000000 6.923534 7.265733 8.734179 6.260673 4.791386 7.211364 4.290029 4.280820 8.117974 2.144958 3.044139 3.030087 7.982524 1.100723 8.416201 6.581081 5.126650 5.118069 8.994510 3.160283 3.139230 1.768484 1.769141 0.000000 5.543901 1.997855 6.441624 4.434682 4.883206 3.223031 4.418963 6.178203 3.980717 6.624964 5.430279 6.937240 5.354790 7.813487 1.097295 4.700495 3.545517 6.760910 3.993921 5.506563 7.966746 8.503215 7.673501 8.462995 0.000000 4.860490 2.101757 5.276665 4.130468 5.050990 2.689363 5.087090 6.258732 2.919007 7.320301 6.311152 7.288582 4.330838 8.661890 1.094070 4.402372 4.408844 6.560747 2.674971 6.655239 8.241515 9.241776 8.711464 9.324821 1.812517 0.000000 4.885880 2.101011 5.309264 4.120929 4.570039 2.688231 4.460814 5.632550 2.942531 6.373508 5.450512 6.444218 4.357076 7.593190 1.094340 4.757768 3.953713 6.056136 2.709604 5.756635 7.358997 8.076850 7.538585 8.396751 1.812124 1.812994 0.000000 0.9913476 0.3913822 0.2997060 -9.97818 -9.97634 -9.92114 -9.91444 -9.91085 -9.90128 -9.89958 -9.89806 -9.89747 -9.88774 -1.03118 -1.01232 -0.94893 -0.78906 -0.75394 -0.72381 -0.69217 -0.67797 -0.65956 -0.60543 -0.55773 -0.54678 -0.52544 -0.52138 -0.49390 -0.47200 -0.45677 -0.44338 -0.43084 -0.41250 -0.41048 -0.39392 -0.38326 -0.37588 -0.37375 -0.36775 -0.36195 -0.34058 -0.33534 -0.33123 -0.31442 -0.30890 -0.30300 -0.28855 -0.24419 -0.23467 -0.22767 -0.22625 -0.21376 -0.06750 -0.03588 -0.03177 0.01289 0.03555 0.06410 0.07042 0.09036 0.09526 0.10281 0.11722 0.12956 0.13810 0.14979 0.15154 0.15412 0.15712 0.15997 0.16313 0.16676 0.18101 0.18466 0.19384 0.20130 0.21151 0.21270 0.22221 0.24270 0.24850 0.25095 0.25772 0.26224 0.27706 0.29487 0.30863 0.31985 0.32609 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83759 -18.78634 -18.75010 -10.01940 -9.99985 -9.97818 -9.97634 -9.92114 -9.91444 -9.91085 -9.90128 -9.89958 -9.89806 -9.89747 -9.88774 -1.03118 -1.01232 -0.94893 -0.78906 -0.75394 -0.72381 -0.69217 -0.67797 -0.65956 -0.60543 -0.55773 -0.54678 -0.52544 -0.52138 -0.49390 -0.47200 -0.45677 -0.44338 -0.43084 -0.41250 -0.41048 -0.39392 -0.38326 -0.37588 -0.37375 -0.36775 -0.36195 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AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642087 0.000000 2.345896 4.855186 0.000000 1.484186 2.466207 3.566796 0.000000 2.487374 3.061686 4.590587 1.522705 0.000000 2.361392 1.366350 3.526205 1.528460 2.561974 0.000000 3.727039 3.483612 5.934998 2.541893 1.413275 3.471427 0.000000 2.912366 3.967848 4.587492 2.557195 1.415769 3.340968 2.439581 0.000000 2.365457 2.500522 2.474508 2.390007 3.514017 1.368584 4.656756 3.922382 0.000000 5.134402 5.261853 7.034644 4.380471 2.858140 5.179313 2.463631 2.466178 6.098345 0.000000 4.883088 4.598322 7.016900 3.844239 2.452185 4.693471 1.412975 2.817611 5.824224 1.417200 0.000000 4.289899 4.973628 5.919950 3.849968 2.448880 4.595905 2.812985 1.409363 5.254896 1.420696 2.432604 0.000000 1.449708 3.662995 1.242092 2.390294 3.508621 2.311365 4.813219 3.725495 1.475288 6.108131 5.957549 5.117463 0.000000 6.609478 6.645565 8.436237 5.899387 4.376980 6.654865 3.860461 3.856791 7.554271 1.518923 2.559352 2.555421 7.563860 0.000000 4.766109 1.477343 5.425497 3.816501 4.434998 2.415557 4.875289 5.131788 2.955742 6.418662 5.861087 6.076142 4.385248 7.708994 0.000000 2.103333 2.793819 4.197563 1.106776 2.167673 2.168817 2.662547 3.429737 3.097334 4.873231 4.061146 4.594710 3.090544 6.365722 4.176595 0.000000 4.059027 3.400695 6.298939 2.744504 2.178717 3.586552 1.096839 3.436050 4.872836 3.452042 2.176138 3.909798 5.133944 4.734277 4.795959 2.438842 0.000000 2.600288 4.251762 3.790485 2.762582 2.175812 3.363994 3.431451 1.095035 3.544379 3.456063 3.912365 2.176847 3.127705 4.731141 5.266149 3.767723 4.340831 0.000000 3.396203 2.984001 2.863520 3.456309 4.509356 2.225347 5.612797 4.811434 1.088087 6.954683 6.731025 6.079333 2.247769 8.364367 2.886219 4.113980 5.810672 4.355510 0.000000 5.836251 5.244433 8.027755 4.714835 3.441300 5.523493 2.174095 3.914130 6.736811 2.176699 1.096555 3.429554 6.938633 2.765801 6.460374 4.749697 2.497140 5.008831 7.627705 0.000000 4.937835 5.827352 6.258862 4.726022 3.439174 5.379068 3.910002 2.170513 5.846584 2.178678 3.428477 1.097076 5.620363 2.755393 6.810000 5.551977 5.006814 2.500208 6.584100 4.339033 0.000000 7.062930 6.900002 8.687824 6.386385 4.892786 6.949465 4.550918 4.179583 7.759139 2.180405 3.345497 2.825049 7.853727 1.105628 7.805525 6.982068 5.470297 4.922007 8.466813 3.620659 2.713251 0.000000 7.259986 6.943333 9.213064 6.389947 4.896008 7.125590 4.081791 4.644160 8.151472 2.181070 2.672678 3.471235 8.262512 1.103568 7.997054 6.715403 4.763515 5.608609 8.966373 2.422245 3.820302 1.786232 0.000000 6.905497 7.438866 8.706149 6.379937 4.878363 7.293565 4.460334 4.247440 8.114322 2.178017 3.234299 2.934398 7.934312 1.106730 8.572450 6.824558 5.341499 5.020199 8.970340 3.442355 2.918588 1.779010 1.783617 0.000000 5.648237 2.061254 6.493516 4.527330 4.951328 3.293724 5.103865 5.716143 4.019187 6.623656 5.962944 6.494678 5.414843 7.809215 1.098357 4.757249 4.910324 6.008484 3.982061 6.398982 7.268038 7.893476 7.957571 8.749242 0.000000 4.917347 2.128741 5.275568 4.161634 5.077654 2.719680 5.604541 5.838075 2.929241 7.322976 6.716876 6.912325 4.351399 8.672326 1.105381 4.390791 5.422583 5.857390 2.650526 7.325032 7.647018 8.814773 8.978546 9.489956 1.810883 0.000000 4.924386 2.126833 5.304100 4.152070 4.613982 2.720854 5.220110 5.009904 2.946769 6.390189 6.069880 5.891912 4.370889 7.616189 1.105032 4.749867 5.357688 5.006965 2.678230 6.759923 6.477666 7.569986 8.004578 8.477063 1.810079 1.812327 0.000000 0.9930400 0.3622230 0.2990747 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= 170 170 170 170 170 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 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 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= 6555 NPrTT= 33762 LenC2= 6000 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.961850250548 -688.897001128808 0.064849121739 -689.127246927922 -0.230245799114 -689.127939764708 -0.000692836786 -689.202495958292 -0.074556193584 -689.240690936923 -0.038194978631 -689.241344434936 -0.000653498013 -689.241474871586 -0.000130436650 -689.241490719937 -0.000015848350 -689.241485473003 0.000005246934 -689.241482601397 0.000002871606 -689.241486120057 -0.000003518660 -689.241486101441 0.000000018616 -689.241486174973 -0.000000073532 -689.241486178484 -0.000000003511 -689.241486178609 -0.000000000126 -689.241486178634 -0.000000000024 -689.241486178636 -0.000000000003 -689.241486179 18 6.867231104671e+02 -3.510368467890e+03 1.183678329511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57969857e-01 -2.43929233e+00 -4.56618283e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007368345 0.007154442 -0.007074493 0.003319494 -0.008200344 -0.005088016 -0.043819077 0.046057563 0.043928237 -0.013257510 0.002949353 -0.002769593 -0.001633111 -0.002451169 -0.002964625 0.012740487 0.014448030 -0.013509569 -0.003611397 -0.006932455 -0.006586419 -0.006774837 0.011778366 0.002738505 -0.006806623 0.004802957 0.007555384 0.005939249 -0.001846878 0.003107558 0.002187535 -0.001894288 0.000232678 0.001535190 0.001181558 0.001580796 0.031966825 -0.033884854 -0.033470500 0.012169988 -0.000720702 0.003163186 0.008258181 -0.007107362 -0.007539991 0.001076198 -0.006908421 0.003283252 -0.000750744 -0.001117591 -0.001433411 -0.000286609 -0.001045652 -0.000772527 -0.006989803 -0.006467584 0.004900858 0.003457978 -0.004517074 -0.000757380 0.002969421 0.003196208 0.002825982 0.000254756 0.002918615 0.002844245 0.000563415 -0.004366146 -0.000595016 0.003843868 0.001483260 -0.002789112 -0.005320067 -0.005891907 0.003138235 -0.007057040 -0.000565596 -0.000296788 -0.001344112 -0.002052329 0.006348522 0.046057563 0.011954193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.250237156431 -689.252496306506 -0.002259150076 -689.252494956638 0.000001349868 -689.252497528865 -0.000002572227 -689.252494251852 0.000003277013 -689.252494292424 -0.000000040572 -689.252494417291 -0.000000124867 -689.252494493217 -0.000000075926 -689.252494516193 -0.000000022977 -689.252494517899 -0.000000001706 -689.252494517921 -0.000000000021 -689.252494517932 -0.000000000011 -689.252494518 12 6.859448751388e+02 -3.481753825160e+03 1.169793640834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835883 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13250 0.85916 0.95790 0.91745 1.09955 1.08993 1.19621 0.30004 0.30771 0.38086 1.13233 0.85934 0.94979 0.88850 1.20645 0.99124 1.23380 0.38571 0.16311 0.41119 1.13254 0.85913 0.98038 0.84648 1.12874 1.15478 1.09002 0.35258 0.29201 0.37265 1.17439 0.81389 0.73829 0.69700 0.89310 0.72701 0.95489 0.04544 0.05051 0.23573 1.17436 0.81399 0.75405 0.38845 0.86868 0.84457 0.88300 -0.14962 0.06125 -0.15171 1.17450 0.81397 0.78102 0.29354 0.89176 0.78696 0.83508 0.04249 -0.03464 0.08897 1.17439 0.81403 0.75158 0.55995 0.91001 0.81586 0.88705 0.09347 0.20096 0.20976 1.17438 0.81400 0.75193 0.55867 0.92388 0.82147 0.86814 0.10813 0.20382 0.14066 1.17424 0.81425 0.74079 0.53031 0.90572 0.87820 0.88062 0.21137 0.08814 0.25641 1.17444 0.81406 0.75932 0.39442 0.89374 0.80483 0.86683 -0.11577 0.05904 -0.09020 1.17440 0.81406 0.75179 0.54774 0.91377 0.82155 0.87502 0.15551 0.22513 0.13480 1.17439 0.81405 0.75105 0.55579 0.90831 0.81840 0.88586 0.04274 0.19926 0.20056 1.17465 0.81397 0.80294 0.25852 0.77214 0.91227 0.75613 0.09846 0.11097 0.12998 1.17419 0.81432 0.72346 0.73110 0.87553 0.92835 0.92747 0.15399 0.24078 0.23595 1.17436 0.81430 0.75137 0.69259 0.87135 0.85321 0.90744 0.14202 0.15357 0.15587 0.50899 0.22824 0.51559 0.25416 0.51325 0.23476 0.50703 0.21201 0.51641 0.25274 0.51556 0.25325 0.50821 0.26303 0.51108 0.26512 0.50695 0.25689 0.51204 0.23495 0.51033 0.25523 0.51023 0.25261 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.241309 -0.221468 -0.209311 -0.330258 0.512988 0.326349 -0.417055 -0.365095 -0.480033 0.439289 -0.413767 -0.350402 0.169972 -0.805157 -0.516069 0.262770 0.230248 0.251988 0.280959 0.230851 0.231192 0.228757 0.223795 0.236161 0.253012 0.234431 0.237162 0.00000 6.88535589e-01 -2.56001241e+00 1.73556494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7501 -6.5069 0.4411 6.7526 -81.7493 -93.1145 -83.0218 19.7717 1.2866 -0.0623 4.2125 -7.1526 2.9401 19.7717 1.2866 -0.0623 54.7284 -62.0155 -7.2907 12.9727 -69.0774 4.4626 4.5922 -3.2300 3.9431 20.8755 -3375.4538 -1039.0164 -381.9594 227.0667 -4.9976 207.6467 -68.5976 -21.9019 -38.2583 -808.1585 -632.9561 -244.0264 -37.5429 -7.9520 16.7894 0 -689.2524945 8.769E-9 1.954E-5 3.1319173,-5.3178053,2.185888,14.6997755,0.9565424,-0.0463521 C01 [X(C12H12O3)] 0.6885356 -2.5600124 0.1735565 @ 0.000003764 0.000001818 -0.000012365 -0.000000919 -0.000008074 0.000015184 0.000018529 -0.000019508 -0.000017007 -0.000003576 -0.000029344 -0.000007843 0.000002176 -0.000009818 -0.000001166 0.000001991 0.000016323 -0.000009808 -0.000024426 0.000014095 -0.000029016 0.000050458 0.000020760 -0.000003721 -0.000001971 0.000007434 0.000001554 -0.000009001 -0.000065549 -0.000057775 0.000022280 -0.000004215 0.000011316 -0.000019171 0.000029231 -0.000009398 -0.000033869 0.000024899 0.000019849 -0.000015574 -0.000060005 -0.000016023 0.000000591 0.000005341 0.000006403 0.000002493 -0.000005043 0.000002133 -0.000012512 -0.000007948 0.000006883 -0.000001037 -0.000002241 0.000007496 0.000003992 -0.000005451 0.000000899 -0.000003312 0.000003690 0.000023539 -0.000003107 -0.000004056 0.000012370 0.000007046 0.000038275 0.000014837 -0.000023506 0.000030598 -0.000002588 0.000035520 0.000030783 0.000024730 -0.000000086 -0.000001104 0.000008406 0.000001446 -0.000000828 0.000006294 0.000001780 -0.000000063 0.000004817 192.12659999999994 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000234706 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9151.inp" -scrdir="/scratch/" chk=000234706-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 000234706 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000137 0.000039 0.097859 0.033244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.736746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.7628290360 174 408 174 54 54 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642087 0.000000 2.345895 4.855187 0.000000 1.484186 2.466206 3.566796 0.000000 2.487374 3.061686 4.590587 1.522705 0.000000 2.361392 1.366350 3.526205 1.528460 2.561974 0.000000 3.727039 3.483612 5.934998 2.541893 1.413275 3.471427 0.000000 2.912366 3.967848 4.587493 2.557195 1.415769 3.340968 2.439581 0.000000 2.365457 2.500522 2.474509 2.390007 3.514016 1.368583 4.656755 3.922382 0.000000 5.134402 5.261853 7.034644 4.380471 2.858141 5.179313 2.463631 2.466178 6.098345 0.000000 4.883088 4.598322 7.016900 3.844239 2.452186 4.693471 1.412975 2.817611 5.824223 1.417200 0.000000 4.289899 4.973628 5.919951 3.849968 2.448880 4.595905 2.812985 1.409363 5.254896 1.420696 2.432604 0.000000 1.449708 3.662995 1.242093 2.390294 3.508620 2.311364 4.813219 3.725495 1.475288 6.108130 5.957549 5.117463 0.000000 6.609477 6.645565 8.436236 5.899387 4.376980 6.654864 3.860461 3.856790 7.554270 1.518923 2.559351 2.555420 7.563859 0.000000 4.766109 1.477343 5.425497 3.816501 4.434998 2.415557 4.875289 5.131788 2.955742 6.418662 5.861087 6.076142 4.385248 7.708994 0.000000 2.103333 2.793818 4.197563 1.106776 2.167672 2.168817 2.662547 3.429737 3.097334 4.873230 4.061146 4.594710 3.090543 6.365722 4.176596 0.000000 4.059028 3.400695 6.298939 2.744504 2.178717 3.586553 1.096839 3.436050 4.872836 3.452042 2.176138 3.909798 5.133944 4.734277 4.795959 2.438842 0.000000 2.600287 4.251761 3.790485 2.762581 2.175812 3.363993 3.431451 1.095035 3.544378 3.456063 3.912365 2.176848 3.127704 4.731140 5.266149 3.767722 4.340831 0.000000 3.396204 2.984001 2.863521 3.456309 4.509356 2.225347 5.612797 4.811435 1.088087 6.954684 6.731025 6.079334 2.247770 8.364367 2.886219 4.113980 5.810672 4.355510 0.000000 5.836251 5.244433 8.027756 4.714836 3.441300 5.523493 2.174095 3.914130 6.736811 2.176698 1.096555 3.429554 6.938633 2.765801 6.460374 4.749698 2.497140 5.008831 7.627706 0.000000 4.937835 5.827352 6.258862 4.726022 3.439175 5.379069 3.910002 2.170513 5.846584 2.178678 3.428477 1.097076 5.620363 2.755392 6.810000 5.551977 5.006814 2.500209 6.584101 4.339033 0.000000 7.062931 6.900002 8.687825 6.386385 4.892787 6.949466 4.550917 4.179584 7.759139 2.180405 3.345497 2.825049 7.853727 1.105627 7.805525 6.982068 5.470297 4.922008 8.466813 3.620658 2.713251 0.000000 7.259986 6.943332 9.213064 6.389947 4.896008 7.125589 4.081790 4.644159 8.151471 2.181070 2.672677 3.471234 8.262511 1.103569 7.997053 6.715402 4.763514 5.608608 8.966373 2.422244 3.820301 1.786232 0.000000 6.905496 7.438865 8.706149 6.379937 4.878362 7.293565 4.460333 4.247439 8.114321 2.178016 3.234298 2.934398 7.934311 1.106729 8.572450 6.824558 5.341498 5.020199 8.970340 3.442354 2.918588 1.779010 1.783616 0.000000 5.648237 2.061254 6.493516 4.527330 4.951328 3.293724 5.103864 5.716144 4.019186 6.623656 5.962944 6.494678 5.414842 7.809214 1.098357 4.757248 4.910324 6.008484 3.982060 6.398982 7.268039 7.893477 7.957570 8.749241 0.000000 4.917348 2.128741 5.275569 4.161634 5.077654 2.719680 5.604542 5.838076 2.929241 7.322976 6.716876 6.912326 4.351399 8.672326 1.105382 4.390791 5.422584 5.857390 2.650525 7.325032 7.647019 8.814774 8.978546 9.489956 1.810883 0.000000 4.924387 2.126833 5.304101 4.152070 4.613982 2.720854 5.220110 5.009904 2.946769 6.390189 6.069880 5.891912 4.370889 7.616189 1.105032 4.749867 5.357689 5.006965 2.678230 6.759924 6.477666 7.569987 8.004578 8.477063 1.810080 1.812327 0.000000 C12H12O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,5,6,13,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s6;;s7s10;s8s10;s1s3s9;s10;s2;s4;s7;s8;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9930400 0.3622230 0.2990747 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= 6555 NPrTT= 33762 LenC2= 6000 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.980761314287 -688.855553917289 0.125207396998 -689.111144998523 -0.255591081233 -689.176556810687 -0.065411812165 -689.241944153288 -0.065387342601 -689.251862141940 -0.009917988652 -689.252329823134 -0.000467681194 -689.252415973255 -0.000086150121 -689.252435276822 -0.000019303568 -689.252514513239 -0.000079236416 -689.252514152881 0.000000360357 -689.252514773737 -0.000000620856 -689.252514785808 -0.000000012071 -689.252514819189 -0.000000033381 -689.252514821480 -0.000000002291 -689.252514821655 -0.000000000174 -689.252514821670 -0.000000000016 -689.252514821654 0.000000000017 -689.252514822 18 6.859447891991e+02 -3.481753725664e+03 1.169793592607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 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= 7.71D-15 1.19D-09 XBig12= 3.03D+02 9.43D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 9.56D+01 1.80D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 5.10D-01 6.46D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.02D-04 2.02D-03. 60 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 5.47D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 4.87D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 9.60D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.515 17.036 131.481 3.096 16.993 101.032 302.390 67.768 263.696 17.123 65.560 195.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.200S 2017-12-18T09:44:21.000+01:00 -18.83589 -18.79641 -18.75232 -10.02333 -10.00188 -9.98400 -9.97684 -9.92535 -9.92350 -9.92100 -9.91239 -9.90904 -9.90832 -9.90691 -9.89616 -1.01630 -0.99397 -0.93436 -0.78702 -0.75115 -0.72113 -0.68645 -0.67880 -0.65893 -0.60900 -0.55626 -0.54433 -0.52848 -0.52347 -0.48945 -0.46788 -0.45535 -0.43794 -0.42439 -0.41509 -0.40732 -0.39606 -0.38203 -0.37647 -0.37580 -0.36250 -0.35858 -0.34271 -0.33264 -0.32517 -0.31867 -0.31056 -0.30599 -0.29986 -0.24877 -0.23371 -0.22876 -0.22464 -0.21661 -0.07470 -0.04376 -0.04217 0.00782 0.02444 0.05602 0.06930 0.08763 0.09128 0.09677 0.10977 0.11805 0.13025 0.13624 0.14195 0.14364 0.14949 0.15329 0.15642 0.16094 0.17544 0.17678 0.18721 0.19524 0.20493 0.20581 0.21041 0.23582 0.24565 0.24728 0.25028 0.26444 0.27123 0.28120 0.29875 0.31537 0.32153 0.32313 0.33436 0.34244 0.34782 0.34979 0.35310 0.36444 0.37419 0.37608 0.38581 0.40173 0.40760 0.41058 0.41930 0.42962 0.43420 0.44453 0.46485 0.47514 0.48313 0.49327 0.50212 0.51760 0.52214 0.53835 0.60505 0.62541 0.63148 0.65345 0.67506 0.70397 0.72548 0.73549 0.74021 0.76100 0.77872 0.78523 0.80528 0.82725 0.83595 0.84665 0.87284 0.89252 0.90643 0.94121 0.95409 0.98380 0.99483 1.00490 1.02186 1.02964 1.04284 1.05836 1.06685 1.07565 1.10116 1.15467 1.17824 1.20681 1.23855 1.26047 1.28355 1.33628 1.38646 1.46423 1.65545 1.72698 1.78481 22.27324 22.38295 22.46176 22.48525 22.54169 22.57219 22.59940 22.63408 22.65887 22.67150 22.71156 22.78345 41.50301 41.52304 41.56588 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.241232 -0.221461 -0.209290 -0.330522 0.513181 0.326424 -0.417125 -0.365178 -0.480046 0.439374 -0.413838 -0.350432 0.169947 -0.805166 -0.516057 0.262781 0.230264 0.252017 0.280949 0.230877 0.231203 0.228759 0.223804 0.236158 0.253009 0.234435 0.237165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.241232 -0.221461 -0.209290 -0.067740 0.513181 0.326424 -0.186861 -0.113161 -0.199098 0.439374 -0.182962 -0.119229 0.169947 -0.116445 0.208552 0.00000 7.71445463e-01 2.49178375e+00 -5.04146658e-01 1.78515429e+02 1.70357515e+01 1.31481175e+02 3.09637948e+00 1.69927293e+01 1.01031701e+02 -4.4392 -1.4509 -0.0007 0.0003 0.0005 3.6926 13.9434 40.2502 52.2106 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 10.8146 40.1948 52.2074 63.7370 119.4433 152.9365 162.3385 200.9887 210.0076 214.2135 284.2010 325.5761 355.5982 403.0288 412.9134 467.6215 496.2436 543.6881 574.6095 629.3785 636.5207 673.0989 691.9379 724.5725 772.8373 807.3008 814.3586 820.1229 845.8336 851.8324 896.6578 951.1797 954.3833 976.3881 980.1097 989.9832 1015.3110 1047.8950 1102.5924 1115.1869 1126.1498 1151.4972 1192.0911 1203.4744 1208.5169 1222.5909 1230.2861 1270.3055 1312.3131 1319.1288 1380.6928 1398.3319 1408.1877 1429.9296 1464.6058 1465.9686 1471.0035 1475.3280 1508.8443 1589.2145 1621.4011 1625.6663 1709.4459 2977.7567 2983.8981 3012.8556 3056.8551 3082.7493 3085.6422 3117.6238 3122.3819 3141.0114 3148.5945 3156.8260 3230.5980 3.7958 1.1053 3.2466 6.3292 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